Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exc ersie2_transitionstate_endo_berry_opt_trial1_b3lyp.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; ----------------------------------------------------- excersie2_transitionstate_endo_berry_opt_trial1_b3lyp ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.86687 1.03715 0. C -0.86652 2.44512 0.00029 C -1.25638 3.09812 -1.16125 C -2.34712 2.51319 -2.02647 C -2.34745 0.97062 -2.02685 C -1.25723 0.38478 -1.16166 H -0.40521 0.49147 0.81764 H -0.40467 2.99026 0.81817 H -1.1018 4.17151 -1.26306 H -3.32052 2.87887 -1.6344 H -3.32113 0.60515 -1.63526 H -1.10293 -0.68857 -1.26408 H -2.28469 2.89919 -3.06071 H -2.28489 0.5851 -3.06127 C 0.35629 1.04208 -2.40843 C 0.3563 2.44142 -2.40796 C 2.13778 1.74125 -1.12423 H 0.02876 0.32751 -3.13912 H 0.02928 3.15628 -3.13864 H 3.18334 1.74123 -1.45673 H 1.97145 1.74094 -0.03905 O 1.48313 2.9057 -1.6959 O 1.48289 0.5772 -1.69655 Add virtual bond connecting atoms C15 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C16 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) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1416 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.1424 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3993 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0733 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0979 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.453 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0437 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1453 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8896 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0404 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1476 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.89 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9989 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.122 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.5477 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5095 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.2551 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.0998 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8077 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6417 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 111.0954 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2059 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.4191 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3426 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8086 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2063 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.4192 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6428 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 111.0942 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3412 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0068 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1266 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 97.5282 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5117 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 95.2373 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 98.1016 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 107.8553 calculate D2E/DX2 analytically ! ! A32 A(6,15,18) 87.8273 calculate D2E/DX2 analytically ! ! A33 A(6,15,23) 101.9219 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.763 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 109.2197 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 111.574 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 107.8686 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8586 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 101.9247 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 131.7469 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 109.2147 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.5678 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.3555 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.0672 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.0666 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.7149 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 108.7119 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.4974 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 107.1301 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.1304 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0092 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1198 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.1052 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0055 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.429 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.043 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 65.0948 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 155.5413 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.0133 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) -103.9348 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.4497 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.0622 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.1052 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -155.5242 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.036 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.921 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.737 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 86.8078 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -158.3402 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.6923 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.7629 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 45.0891 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 68.1165 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -171.3387 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -56.4867 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 57.2546 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -169.2717 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -57.6747 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -63.9884 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 69.4854 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -178.9176 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) 179.2727 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -47.2536 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 64.3434 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0154 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6632 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -124.956 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6304 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0175 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.3983 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 124.9875 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.3646 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0162 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 33.7092 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -169.6816 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,15) -68.1122 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -86.8373 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 69.7719 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,15) 171.3412 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 158.3123 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -45.0785 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,15) 56.4908 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) -57.2588 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,18) 169.2662 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,23) 57.6696 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 63.9849 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,18) -69.4902 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,23) 178.9133 calculate D2E/DX2 analytically ! ! D59 D(12,6,15,16) -179.2773 calculate D2E/DX2 analytically ! ! D60 D(12,6,15,18) 47.2477 calculate D2E/DX2 analytically ! ! D61 D(12,6,15,23) -64.3488 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) 0.0029 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,19) -103.594 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,22) 110.0179 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 103.55 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -0.0469 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) -146.435 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,3) -110.0046 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) 146.3985 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,22) 0.0103 calculate D2E/DX2 analytically ! ! D71 D(6,15,23,17) -108.401 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,17) 5.52 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 159.2025 calculate D2E/DX2 analytically ! ! D74 D(3,16,22,17) 108.3989 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) -5.5365 calculate D2E/DX2 analytically ! ! D76 D(19,16,22,17) -159.1704 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,16) 124.6493 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,16) -108.2266 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,16) 8.7478 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,15) -124.6436 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,15) 108.2347 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,15) -8.7417 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 -0.866873 1.037152 0.000000 2 6 0 -0.866517 2.445118 0.000288 3 6 0 -1.256382 3.098118 -1.161248 4 6 0 -2.347116 2.513186 -2.026470 5 6 0 -2.347446 0.970618 -2.026855 6 6 0 -1.257226 0.384780 -1.161658 7 1 0 -0.405209 0.491475 0.817644 8 1 0 -0.404671 2.990259 0.818171 9 1 0 -1.101796 4.171508 -1.263062 10 1 0 -3.320522 2.878870 -1.634396 11 1 0 -3.321128 0.605146 -1.635261 12 1 0 -1.102933 -0.688574 -1.264080 13 1 0 -2.284687 2.899186 -3.060705 14 1 0 -2.284890 0.585104 -3.061267 15 6 0 0.356292 1.042079 -2.408431 16 6 0 0.356304 2.441416 -2.407960 17 6 0 2.137784 1.741247 -1.124231 18 1 0 0.028756 0.327512 -3.139117 19 1 0 0.029284 3.156281 -3.138642 20 1 0 3.183340 1.741226 -1.456733 21 1 0 1.971455 1.740936 -0.039046 22 8 0 1.483133 2.905704 -1.695904 23 8 0 1.482886 0.577202 -1.696547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407966 0.000000 3 C 2.397456 1.388369 0.000000 4 C 2.911422 2.510887 1.510118 0.000000 5 C 2.510909 2.911462 2.542824 1.542568 0.000000 6 C 1.388313 2.397450 2.713338 2.542808 1.510083 7 H 1.086020 2.167394 3.381582 3.993407 3.477504 8 H 2.167409 1.086008 2.157578 3.477452 3.993432 9 H 3.387433 2.152169 1.089233 2.209897 3.518625 10 H 3.476143 2.980348 2.128993 1.111290 2.177688 11 H 2.980617 3.476440 3.271509 2.177696 1.111293 12 H 2.152151 3.387410 3.791195 3.518593 2.209877 13 H 3.852958 3.403977 2.169083 1.105683 2.189100 14 H 3.403891 3.852863 3.314082 2.189104 1.105686 15 C 2.701240 3.043962 2.895424 3.101365 2.731466 16 C 3.044075 2.700919 2.141566 2.731147 3.101411 17 C 3.284450 3.284174 3.655521 4.639424 4.639600 18 H 3.340628 3.891225 3.638654 3.414663 2.701305 19 H 3.891642 3.340822 2.359323 2.701439 3.414973 20 H 4.361424 4.361160 4.651838 5.613062 5.613241 21 H 2.924541 2.924296 3.676984 4.816252 4.816397 22 O 3.448203 2.934291 2.797825 3.864473 4.304349 23 O 2.934483 3.447906 3.761004 4.304161 3.864625 6 7 8 9 10 6 C 0.000000 7 H 2.157534 0.000000 8 H 3.381582 2.498784 0.000000 9 H 3.791273 4.284532 2.492562 0.000000 10 H 3.271262 4.495687 3.811782 2.594522 0.000000 11 H 2.128979 3.812119 4.495978 4.216978 2.273724 12 H 1.089213 2.492571 4.284525 4.860082 4.216811 13 H 3.314256 4.936710 4.311431 2.499911 1.762874 14 H 2.169041 4.311371 4.936601 4.182768 2.893071 15 C 2.142411 3.360150 3.845183 3.637474 4.182331 16 C 2.895945 3.845347 3.359797 2.535757 3.782700 17 C 3.656159 3.435058 3.434681 4.052200 5.598889 18 H 2.359528 3.983863 4.789385 4.424255 4.471160 19 H 3.639339 4.789799 3.983999 2.414090 3.682515 20 H 4.652488 4.428584 4.428216 4.930129 6.605000 21 H 3.677472 2.818440 2.818085 4.104969 5.643142 22 O 3.761654 3.963869 3.145080 2.910579 4.804124 23 O 2.798454 3.145379 3.963524 4.448317 5.326750 11 12 13 14 15 11 H 0.000000 12 H 2.594586 0.000000 13 H 2.892874 4.182873 0.000000 14 H 1.762862 2.499832 2.314082 0.000000 15 C 3.783136 2.536540 3.293794 2.758779 0.000000 16 C 4.182399 3.637949 2.758707 3.293723 1.399337 17 C 5.599250 4.052880 4.964776 4.964758 2.304717 18 H 3.682443 2.414314 3.460011 2.329243 1.073214 19 H 4.471432 4.424795 2.329514 3.460107 2.260529 20 H 6.605350 4.930840 5.814888 5.814868 3.063778 21 H 5.643523 4.105495 5.346654 5.346610 2.951464 22 O 5.327022 4.448937 4.007392 4.631134 2.291411 23 O 4.804486 2.911302 4.631106 4.007326 1.411419 16 17 18 19 20 16 C 0.000000 17 C 2.304749 0.000000 18 H 2.260635 3.241359 0.000000 19 H 1.073252 3.241288 2.828769 0.000000 20 H 3.063859 1.097153 3.844529 3.844381 0.000000 21 H 2.951464 1.097858 3.922026 3.922082 1.865074 22 O 1.411499 1.453044 3.293198 2.063482 2.074588 23 O 2.291416 1.453079 2.063455 3.293060 2.074610 21 22 23 21 H 0.000000 22 O 2.083344 0.000000 23 O 2.083335 2.328502 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600630 -0.704366 1.452384 2 6 0 -0.600274 0.703600 1.452672 3 6 0 -0.990139 1.356600 0.291136 4 6 0 -2.080873 0.771668 -0.574086 5 6 0 -2.081203 -0.770900 -0.574471 6 6 0 -0.990983 -1.356738 0.290726 7 1 0 -0.138966 -1.250043 2.270028 8 1 0 -0.138428 1.248741 2.270555 9 1 0 -0.835553 2.429990 0.189322 10 1 0 -3.054279 1.137352 -0.182012 11 1 0 -3.054885 -1.136372 -0.182877 12 1 0 -0.836690 -2.430092 0.188304 13 1 0 -2.018444 1.157668 -1.608321 14 1 0 -2.018647 -1.156414 -1.608883 15 6 0 0.622535 -0.699439 -0.956047 16 6 0 0.622547 0.699898 -0.955576 17 6 0 2.404027 -0.000271 0.328153 18 1 0 0.294999 -1.414006 -1.686733 19 1 0 0.295527 1.414763 -1.686258 20 1 0 3.449583 -0.000292 -0.004349 21 1 0 2.237698 -0.000582 1.413338 22 8 0 1.749376 1.164186 -0.243520 23 8 0 1.749129 -1.164316 -0.244163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533691 1.0814108 0.9942710 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 658.6020784341 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= 9.76D-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) = -500.485118706 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 7.88D-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= 3.72D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 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 -- -19.16392 -19.16389 -10.28646 -10.24268 -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 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70221 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89325 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06445 1.08625 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19657 1.22469 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44012 1.46357 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58074 1.63309 Alpha virt. eigenvalues -- 1.65281 1.65749 1.71054 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85412 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97109 1.98522 1.99432 Alpha virt. eigenvalues -- 2.01698 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12021 2.15212 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24888 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41052 2.44796 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51505 2.54845 2.59469 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86958 2.93930 Alpha virt. eigenvalues -- 3.12533 3.13296 4.01600 4.11846 4.15137 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64571 4.89269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882497 0.551361 -0.040474 -0.029298 -0.024942 0.528043 2 C 0.551361 4.882771 0.527939 -0.024936 -0.029308 -0.040495 3 C -0.040474 0.527939 5.034254 0.365863 -0.038503 -0.023543 4 C -0.029298 -0.024936 0.365863 5.086148 0.334337 -0.038521 5 C -0.024942 -0.029308 -0.038503 0.334337 5.086015 0.365938 6 C 0.528043 -0.040495 -0.023543 -0.038521 0.365938 5.034150 7 H 0.368949 -0.050674 0.005936 -0.000132 0.005177 -0.050519 8 H -0.050662 0.368953 -0.050515 0.005176 -0.000131 0.005936 9 H 0.006848 -0.036893 0.361977 -0.051159 0.005493 0.000279 10 H 0.002368 -0.006294 -0.033016 0.363284 -0.035436 0.002070 11 H -0.006292 0.002366 0.002075 -0.035448 0.363297 -0.033035 12 H -0.036895 0.006848 0.000278 0.005494 -0.051172 0.361982 13 H 0.000770 0.004052 -0.039158 0.359009 -0.030677 0.002021 14 H 0.004049 0.000771 0.002017 -0.030671 0.359014 -0.039158 15 C -0.021663 -0.036102 -0.012656 -0.012993 -0.025109 0.159060 16 C -0.036050 -0.021732 0.159161 -0.025180 -0.012976 -0.012633 17 C -0.000110 -0.000105 0.000364 -0.000034 -0.000034 0.000365 18 H 0.000166 0.001387 0.002270 0.000144 -0.002550 -0.034826 19 H 0.001385 0.000174 -0.034864 -0.002548 0.000141 0.002269 20 H 0.000461 0.000462 -0.000134 0.000005 0.000005 -0.000134 21 H -0.000761 -0.000765 0.001404 -0.000039 -0.000039 0.001402 22 O 0.002948 0.003098 -0.032992 0.000867 0.000256 -0.000165 23 O 0.003094 0.002960 -0.000168 0.000257 0.000864 -0.032954 7 8 9 10 11 12 1 C 0.368949 -0.050662 0.006848 0.002368 -0.006292 -0.036895 2 C -0.050674 0.368953 -0.036893 -0.006294 0.002366 0.006848 3 C 0.005936 -0.050515 0.361977 -0.033016 0.002075 0.000278 4 C -0.000132 0.005176 -0.051159 0.363284 -0.035448 0.005494 5 C 0.005177 -0.000131 0.005493 -0.035436 0.363297 -0.051172 6 C -0.050519 0.005936 0.000279 0.002070 -0.033035 0.361982 7 H 0.612716 -0.007234 -0.000140 0.000005 -0.000024 -0.007365 8 H -0.007234 0.612696 -0.007364 -0.000024 0.000005 -0.000140 9 H -0.000140 -0.007364 0.607348 -0.000898 -0.000119 -0.000004 10 H 0.000005 -0.000024 -0.000898 0.608922 -0.011029 -0.000119 11 H -0.000024 0.000005 -0.000119 -0.011029 0.608949 -0.000896 12 H -0.007365 -0.000140 -0.000004 -0.000119 -0.000896 0.607350 13 H 0.000015 -0.000175 -0.001365 -0.042675 0.004905 -0.000179 14 H -0.000175 0.000015 -0.000179 0.004905 -0.042687 -0.001367 15 C 0.000659 0.000523 0.001641 0.000493 0.002909 -0.014486 16 C 0.000524 0.000657 -0.014510 0.002912 0.000493 0.001636 17 C -0.000234 -0.000235 -0.000118 0.000001 0.000001 -0.000118 18 H -0.000176 0.000013 -0.000062 0.000025 -0.000344 -0.000542 19 H 0.000013 -0.000176 -0.000548 -0.000344 0.000025 -0.000062 20 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 21 H 0.001127 0.001127 -0.000006 0.000002 0.000002 -0.000006 22 O -0.000046 0.000096 0.001671 -0.000042 -0.000001 -0.000020 23 O 0.000093 -0.000045 -0.000020 -0.000001 -0.000042 0.001669 13 14 15 16 17 18 1 C 0.000770 0.004049 -0.021663 -0.036050 -0.000110 0.000166 2 C 0.004052 0.000771 -0.036102 -0.021732 -0.000105 0.001387 3 C -0.039158 0.002017 -0.012656 0.159161 0.000364 0.002270 4 C 0.359009 -0.030671 -0.012993 -0.025180 -0.000034 0.000144 5 C -0.030677 0.359014 -0.025109 -0.012976 -0.000034 -0.002550 6 C 0.002021 -0.039158 0.159060 -0.012633 0.000365 -0.034826 7 H 0.000015 -0.000175 0.000659 0.000524 -0.000234 -0.000176 8 H -0.000175 0.000015 0.000523 0.000657 -0.000235 0.000013 9 H -0.001365 -0.000179 0.001641 -0.014510 -0.000118 -0.000062 10 H -0.042675 0.004905 0.000493 0.002912 0.000001 0.000025 11 H 0.004905 -0.042687 0.002909 0.000493 0.000001 -0.000344 12 H -0.000179 -0.001367 -0.014486 0.001636 -0.000118 -0.000542 13 H 0.627255 -0.012254 0.000641 -0.006422 -0.000011 -0.000586 14 H -0.012254 0.627268 -0.006429 0.000641 -0.000011 0.008629 15 C 0.000641 -0.006429 4.931922 0.471487 -0.053333 0.367986 16 C -0.006422 0.000641 0.471487 4.932051 -0.053344 -0.040678 17 C -0.000011 -0.000011 -0.053333 -0.053344 4.669248 0.005553 18 H -0.000586 0.008629 0.367986 -0.040678 0.005553 0.562653 19 H 0.008628 -0.000586 -0.040669 0.367981 0.005551 -0.001619 20 H 0.000000 0.000000 0.004155 0.004160 0.355659 0.000066 21 H -0.000003 -0.000003 0.003752 0.003747 0.361532 -0.000344 22 O 0.000186 -0.000005 -0.036301 0.226587 0.250657 0.002058 23 O -0.000005 0.000186 0.226615 -0.036307 0.250625 -0.034812 19 20 21 22 23 1 C 0.001385 0.000461 -0.000761 0.002948 0.003094 2 C 0.000174 0.000462 -0.000765 0.003098 0.002960 3 C -0.034864 -0.000134 0.001404 -0.032992 -0.000168 4 C -0.002548 0.000005 -0.000039 0.000867 0.000257 5 C 0.000141 0.000005 -0.000039 0.000256 0.000864 6 C 0.002269 -0.000134 0.001402 -0.000165 -0.032954 7 H 0.000013 -0.000005 0.001127 -0.000046 0.000093 8 H -0.000176 -0.000005 0.001127 0.000096 -0.000045 9 H -0.000548 0.000001 -0.000006 0.001671 -0.000020 10 H -0.000344 0.000000 0.000002 -0.000042 -0.000001 11 H 0.000025 0.000000 0.000002 -0.000001 -0.000042 12 H -0.000062 0.000001 -0.000006 -0.000020 0.001669 13 H 0.008628 0.000000 -0.000003 0.000186 -0.000005 14 H -0.000586 0.000000 -0.000003 -0.000005 0.000186 15 C -0.040669 0.004155 0.003752 -0.036301 0.226615 16 C 0.367981 0.004160 0.003747 0.226587 -0.036307 17 C 0.005551 0.355659 0.361532 0.250657 0.250625 18 H -0.001619 0.000066 -0.000344 0.002058 -0.034812 19 H 0.562699 0.000066 -0.000345 -0.034812 0.002058 20 H 0.000066 0.620095 -0.059681 -0.037547 -0.037542 21 H -0.000345 -0.059681 0.626087 -0.044659 -0.044657 22 O -0.034812 -0.037547 -0.044659 8.234639 -0.040875 23 O 0.002058 -0.037542 -0.044657 -0.040875 8.234562 Mulliken charges: 1 1 C -0.105792 2 C -0.105838 3 C -0.157517 4 C -0.269625 5 C -0.269663 6 C -0.157532 7 H 0.121510 8 H 0.121510 9 H 0.128127 10 H 0.144892 11 H 0.144889 12 H 0.128111 13 H 0.126026 14 H 0.126028 15 C 0.087897 16 C 0.087796 17 C 0.208130 18 H 0.165591 19 H 0.165583 20 H 0.149910 21 H 0.151125 22 O -0.495601 23 O -0.495557 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015718 2 C 0.015672 3 C -0.029390 4 C 0.001293 5 C 0.001254 6 C -0.029421 15 C 0.253488 16 C 0.253379 17 C 0.509165 22 O -0.495601 23 O -0.495557 APT charges: 1 1 C -0.497338 2 C -0.497428 3 C -0.482206 4 C -0.945893 5 C -0.945923 6 C -0.482120 7 H 0.489229 8 H 0.489224 9 H 0.466479 10 H 0.558112 11 H 0.558160 12 H 0.466483 13 H 0.407821 14 H 0.407770 15 C -0.353684 16 C -0.353783 17 C -0.524151 18 H 0.483178 19 H 0.483250 20 H 0.634365 21 H 0.304459 22 O -0.333062 23 O -0.332944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008108 2 C -0.008204 3 C -0.015727 4 C 0.020040 5 C 0.020008 6 C -0.015637 15 C 0.129494 16 C 0.129467 17 C 0.414674 22 O -0.333062 23 O -0.332944 Electronic spatial extent (au): = 1410.9146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4378 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2824 ZZ= -62.7800 XY= -0.0014 XZ= 3.8731 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7199 ZZ= 1.7825 XY= -0.0014 XZ= 3.8731 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3745 YYY= 0.0017 ZZZ= -3.1483 XYY= -4.3863 XXY= -0.0048 XXZ= 2.3014 XZZ= 9.8003 YZZ= -0.0022 YYZ= -2.9601 XYZ= -0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7274 YYYY= -455.1764 ZZZZ= -374.2018 XXXY= -0.0185 XXXZ= 9.5887 YYYX= 0.0047 YYYZ= -0.0015 ZZZX= 10.5885 ZZZY= 0.0019 XXYY= -266.3862 XXZZ= -239.5918 YYZZ= -133.2992 XXYZ= -0.0013 YYXZ= 2.6226 ZZXY= 0.0009 N-N= 6.586020784341D+02 E-N=-2.482273247047D+03 KE= 4.957891853365D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.805 0.011 173.588 -16.432 0.013 165.685 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 -0.004948693 0.015275563 0.013707046 2 6 -0.004973310 -0.015266017 0.013695286 3 6 0.011009285 -0.001642886 -0.018264554 4 6 -0.014049834 0.008924424 -0.000089392 5 6 -0.014050826 -0.008915575 -0.000104214 6 6 0.011013999 0.001648807 -0.018273008 7 1 0.001475092 -0.000388245 -0.000141895 8 1 0.001480374 0.000388363 -0.000138323 9 1 -0.001653800 0.000149025 0.003613270 10 1 0.005673727 -0.002514362 -0.003757002 11 1 0.005672599 0.002515382 -0.003755144 12 1 -0.001651892 -0.000162328 0.003614055 13 1 0.000769043 0.000221027 0.004948989 14 1 0.000765714 -0.000223793 0.004949919 15 6 0.004294857 -0.014654019 0.020486641 16 6 0.004287344 0.014648102 0.020485261 17 6 -0.022882616 0.000009608 -0.021286829 18 1 0.000362939 0.003914295 -0.011783637 19 1 0.000360453 -0.003918546 -0.011766881 20 1 0.000565146 -0.000002936 0.007630368 21 1 0.008498007 -0.000000882 -0.002826279 22 8 0.003988977 -0.018079062 -0.000479724 23 8 0.003993415 0.018074052 -0.000463951 ------------------------------------------------------------------- Cartesian Forces: Max 0.022882616 RMS 0.009299649 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476823 RMS 0.003591789 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 0.00022 0.00190 0.00241 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 --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31515 0.31911 Eigenvalues --- 0.32176 0.32741 0.33970 0.35270 0.35275 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41546 0.41729 0.43887 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D76 1 0.55202 0.55172 0.18634 -0.18632 -0.14238 D73 R17 D11 D5 D14 1 0.14230 -0.13193 -0.12184 0.12181 -0.12042 RFO step: Lambda0=4.222904605D-03 Lambda=-1.19709271D-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)= 0.03929370 RMS(Int)= 0.00049656 Iteration 2 RMS(Cart)= 0.00048863 RMS(Int)= 0.00016075 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 -0.01158 0.00000 0.00278 0.00248 2.66315 R2 2.62353 0.01193 0.00000 -0.00448 -0.00462 2.61891 R3 2.05228 0.00072 0.00000 0.00192 0.00192 2.05420 R4 2.62364 0.01192 0.00000 -0.00453 -0.00467 2.61897 R5 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R6 2.85371 0.00361 0.00000 0.00562 0.00557 2.85928 R7 2.05835 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R8 4.04697 0.00083 0.00000 0.18376 0.18388 4.23085 R9 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R10 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R11 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R12 2.85364 0.00361 0.00000 0.00565 0.00561 2.85925 R13 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R14 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R15 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R16 4.04857 0.00083 0.00000 0.18346 0.18358 4.23215 R17 2.64436 0.00248 0.00000 -0.02289 -0.02274 2.62163 R18 2.02808 0.00531 0.00000 0.00888 0.00888 2.03697 R19 2.66720 -0.00893 0.00000 -0.03074 -0.03083 2.63637 R20 2.02815 0.00529 0.00000 0.00885 0.00885 2.03700 R21 2.66735 -0.00893 0.00000 -0.03079 -0.03088 2.63647 R22 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R23 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R24 2.74586 -0.01548 0.00000 -0.04366 -0.04346 2.70240 R25 2.74592 -0.01548 0.00000 -0.04368 -0.04348 2.70244 A1 2.06025 -0.00029 0.00000 0.00497 0.00481 2.06506 A2 2.09693 0.00015 0.00000 -0.00214 -0.00226 2.09467 A3 2.10992 -0.00012 0.00000 -0.00752 -0.00761 2.10232 A4 2.06019 -0.00030 0.00000 0.00497 0.00481 2.06500 A5 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A6 2.10993 -0.00011 0.00000 -0.00751 -0.00759 2.10234 A7 2.09438 0.00006 0.00000 0.00590 0.00604 2.10042 A8 2.09652 -0.00077 0.00000 -0.00752 -0.00767 2.08886 A9 1.70253 0.00252 0.00000 0.00313 0.00315 1.70567 A10 2.01602 -0.00079 0.00000 0.00428 0.00427 2.02029 A11 1.66251 0.00102 0.00000 -0.01271 -0.01288 1.64964 A12 1.71216 0.00002 0.00000 0.00309 0.00328 1.71544 A13 1.96887 -0.00150 0.00000 -0.00030 -0.00050 1.96837 A14 1.87870 0.00169 0.00000 0.00320 0.00325 1.88196 A15 1.93898 -0.00149 0.00000 -0.00835 -0.00828 1.93070 A16 1.90600 0.00023 0.00000 -0.00329 -0.00315 1.90286 A17 1.92718 0.00171 0.00000 0.00916 0.00915 1.93632 A18 1.83858 -0.00054 0.00000 -0.00058 -0.00061 1.83797 A19 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A20 1.90601 0.00023 0.00000 -0.00330 -0.00316 1.90285 A21 1.92718 0.00171 0.00000 0.00916 0.00915 1.93633 A22 1.87872 0.00170 0.00000 0.00321 0.00327 1.88199 A23 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A24 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A25 2.09451 0.00006 0.00000 0.00586 0.00601 2.10052 A26 2.09660 -0.00076 0.00000 -0.00755 -0.00769 2.08891 A27 1.70219 0.00252 0.00000 0.00320 0.00321 1.70540 A28 2.01606 -0.00078 0.00000 0.00428 0.00427 2.02033 A29 1.66220 0.00102 0.00000 -0.01265 -0.01281 1.64939 A30 1.71220 0.00001 0.00000 0.00312 0.00331 1.71551 A31 1.88243 -0.00062 0.00000 -0.00885 -0.00863 1.87380 A32 1.53288 0.00226 0.00000 0.00138 0.00055 1.53342 A33 1.77887 0.00558 0.00000 0.01672 0.01664 1.79551 A34 2.29970 -0.00319 0.00000 -0.03817 -0.03825 2.26145 A35 1.90624 -0.00306 0.00000 -0.00137 -0.00145 1.90480 A36 1.94733 0.00303 0.00000 0.03837 0.03849 1.98583 A37 1.88266 -0.00061 0.00000 -0.00885 -0.00863 1.87403 A38 1.53342 0.00226 0.00000 0.00124 0.00041 1.53383 A39 1.77892 0.00558 0.00000 0.01670 0.01661 1.79553 A40 2.29942 -0.00320 0.00000 -0.03809 -0.03817 2.26124 A41 1.90616 -0.00307 0.00000 -0.00136 -0.00144 1.90472 A42 1.94723 0.00302 0.00000 0.03838 0.03851 1.98573 A43 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A44 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A45 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A46 1.89743 0.00171 0.00000 0.01534 0.01503 1.91247 A47 1.89738 0.00171 0.00000 0.01535 0.01504 1.91242 A48 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A49 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86697 A50 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86696 D1 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D2 -2.95170 0.00154 0.00000 0.02832 0.02845 -2.92325 D3 2.95144 -0.00154 0.00000 -0.02823 -0.02836 2.92308 D4 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00004 D5 -0.61835 -0.00354 0.00000 0.01819 0.01815 -0.60020 D6 2.95036 0.00061 0.00000 0.01025 0.01020 2.96056 D7 1.13612 -0.00078 0.00000 0.00663 0.00643 1.14255 D8 2.71471 -0.00202 0.00000 0.04604 0.04606 2.76076 D9 0.00023 0.00214 0.00000 0.03811 0.03811 0.03834 D10 -1.81400 0.00074 0.00000 0.03449 0.03433 -1.77967 D11 0.61871 0.00354 0.00000 -0.01823 -0.01820 0.60052 D12 -2.95069 -0.00061 0.00000 -0.01012 -0.01008 -2.96077 D13 -1.13630 0.00079 0.00000 -0.00658 -0.00638 -1.14268 D14 -2.71441 0.00202 0.00000 -0.04612 -0.04613 -2.76054 D15 -0.00063 -0.00214 0.00000 -0.03801 -0.03801 -0.03864 D16 1.81376 -0.00074 0.00000 -0.03447 -0.03431 1.77945 D17 -0.58882 -0.00301 0.00000 0.01895 0.01887 -0.56995 D18 1.51508 -0.00251 0.00000 0.01682 0.01683 1.53191 D19 -2.76356 -0.00297 0.00000 0.01354 0.01358 -2.74998 D20 2.96169 0.00097 0.00000 0.01402 0.01390 2.97559 D21 -1.21759 0.00147 0.00000 0.01190 0.01186 -1.20573 D22 0.78695 0.00101 0.00000 0.00861 0.00861 0.79557 D23 1.18886 0.00059 0.00000 0.01615 0.01595 1.20481 D24 -2.99042 0.00109 0.00000 0.01403 0.01391 -2.97651 D25 -0.98588 0.00062 0.00000 0.01075 0.01066 -0.97522 D26 0.99928 -0.00063 0.00000 -0.00378 -0.00367 0.99561 D27 -2.95435 -0.00331 0.00000 -0.04669 -0.04664 -3.00099 D28 -1.00661 0.00050 0.00000 -0.00645 -0.00621 -1.01282 D29 -1.11681 -0.00138 0.00000 -0.00774 -0.00775 -1.12456 D30 1.21275 -0.00406 0.00000 -0.05065 -0.05072 1.16203 D31 -3.12270 -0.00025 0.00000 -0.01041 -0.01029 -3.13299 D32 3.12890 -0.00079 0.00000 -0.01005 -0.01004 3.11886 D33 -0.82473 -0.00347 0.00000 -0.05297 -0.05301 -0.87774 D34 1.12300 0.00034 0.00000 -0.01272 -0.01258 1.11043 D35 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D36 2.08852 0.00132 0.00000 0.00157 0.00161 2.09013 D37 -2.18089 0.00176 0.00000 0.00412 0.00419 -2.17670 D38 -2.08794 -0.00132 0.00000 -0.00162 -0.00166 -2.08960 D39 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00028 D40 2.01408 0.00044 0.00000 0.00252 0.00256 2.01664 D41 2.18144 -0.00176 0.00000 -0.00417 -0.00424 2.17720 D42 -2.01349 -0.00044 0.00000 -0.00258 -0.00261 -2.01610 D43 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00025 D44 0.58834 0.00300 0.00000 -0.01891 -0.01883 0.56951 D45 -2.96150 -0.00097 0.00000 -0.01414 -0.01402 -2.97553 D46 -1.18878 -0.00059 0.00000 -0.01621 -0.01601 -1.20479 D47 -1.51560 0.00251 0.00000 -0.01677 -0.01678 -1.53238 D48 1.21775 -0.00147 0.00000 -0.01201 -0.01197 1.20578 D49 2.99047 -0.00109 0.00000 -0.01408 -0.01396 2.97651 D50 2.76307 0.00297 0.00000 -0.01350 -0.01354 2.74954 D51 -0.78677 -0.00101 0.00000 -0.00873 -0.00873 -0.79550 D52 0.98595 -0.00062 0.00000 -0.01080 -0.01072 0.97523 D53 -0.99936 0.00063 0.00000 0.00379 0.00368 -0.99568 D54 2.95425 0.00332 0.00000 0.04671 0.04666 3.00091 D55 1.00652 -0.00050 0.00000 0.00645 0.00622 1.01274 D56 1.11675 0.00138 0.00000 0.00774 0.00774 1.12449 D57 -1.21283 0.00406 0.00000 0.05066 0.05073 -1.16211 D58 3.12263 0.00025 0.00000 0.01041 0.01028 3.13291 D59 -3.12898 0.00079 0.00000 0.01006 0.01005 -3.11893 D60 0.82463 0.00347 0.00000 0.05299 0.05303 0.87766 D61 -1.12310 -0.00034 0.00000 0.01273 0.01259 -1.11051 D62 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D63 -1.80806 -0.00091 0.00000 0.02787 0.02754 -1.78051 D64 1.92017 0.00473 0.00000 0.01439 0.01433 1.93451 D65 1.80729 0.00092 0.00000 -0.02767 -0.02734 1.77995 D66 -0.00082 0.00000 0.00000 0.00020 0.00020 -0.00062 D67 -2.55577 0.00564 0.00000 -0.01328 -0.01301 -2.56878 D68 -1.91994 -0.00472 0.00000 -0.01441 -0.01436 -1.93430 D69 2.55514 -0.00564 0.00000 0.01346 0.01318 2.56832 D70 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 D71 -1.89195 -0.00059 0.00000 -0.01089 -0.01097 -1.90292 D72 0.09634 0.00019 0.00000 -0.01344 -0.01334 0.08300 D73 2.77861 -0.00602 0.00000 -0.02791 -0.02801 2.75060 D74 1.89192 0.00059 0.00000 0.01091 0.01099 1.90291 D75 -0.09663 -0.00019 0.00000 0.01348 0.01338 -0.08325 D76 -2.77805 0.00602 0.00000 0.02779 0.02788 -2.75017 D77 2.17554 0.00393 0.00000 0.01701 0.01729 2.19283 D78 -1.88891 -0.00396 0.00000 -0.05223 -0.05245 -1.94136 D79 0.15268 0.00084 0.00000 -0.02007 -0.02008 0.13260 D80 -2.17544 -0.00393 0.00000 -0.01703 -0.01730 -2.19274 D81 1.88905 0.00396 0.00000 0.05221 0.05243 1.94148 D82 -0.15257 -0.00084 0.00000 0.02006 0.02007 -0.13250 Item Value Threshold Converged? Maximum Force 0.015477 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190816 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.001980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923199 1.036520 0.033113 2 6 0 -0.922875 2.445801 0.033418 3 6 0 -1.298093 3.103519 -1.127331 4 6 0 -2.364548 2.518133 -2.026980 5 6 0 -2.364849 0.965693 -2.027392 6 6 0 -1.298851 0.379419 -1.127808 7 1 0 -0.446479 0.492459 0.844517 8 1 0 -0.445947 2.989308 0.845064 9 1 0 -1.146218 4.178447 -1.211109 10 1 0 -3.342802 2.877486 -1.668638 11 1 0 -3.343347 0.606532 -1.669514 12 1 0 -1.147304 -0.695505 -1.212141 13 1 0 -2.267440 2.911681 -3.049905 14 1 0 -2.267633 0.572638 -3.050499 15 6 0 0.406187 1.048061 -2.416754 16 6 0 0.406210 2.435366 -2.416308 17 6 0 2.175522 1.741232 -1.173803 18 1 0 0.053552 0.361635 -3.169330 19 1 0 0.053996 3.122131 -3.168798 20 1 0 3.227350 1.741211 -1.490171 21 1 0 2.072430 1.740925 -0.081830 22 8 0 1.523198 2.892383 -1.716348 23 8 0 1.522976 0.590466 -1.716961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409280 0.000000 3 C 2.399928 1.385900 0.000000 4 C 2.918330 2.515729 1.513067 0.000000 5 C 2.515761 2.918380 2.553111 1.552440 0.000000 6 C 1.385869 2.399945 2.724099 2.553100 1.513050 7 H 1.087033 2.168036 3.380985 4.003479 3.485966 8 H 2.168044 1.087028 2.151636 3.485925 4.003524 9 H 3.386669 2.144946 1.088833 2.215089 3.531737 10 H 3.484192 2.989882 2.127191 1.102055 2.177166 11 H 2.990141 3.484475 3.272914 2.177165 1.102058 12 H 2.144946 3.386678 3.802961 3.531731 2.215091 13 H 3.850742 3.395847 2.161649 1.100311 2.200430 14 H 3.395784 3.850669 3.323242 2.200439 1.100313 15 C 2.787338 3.118241 2.965146 3.160698 2.799469 16 C 3.118295 2.787066 2.238870 2.799201 3.160690 17 C 3.399315 3.399098 3.731486 4.684414 4.684554 18 H 3.415429 3.943952 3.676225 3.435500 2.741819 19 H 3.944226 3.415536 2.448690 2.741883 3.435672 20 H 4.477058 4.476845 4.739955 5.671076 5.671219 21 H 3.079480 3.079284 3.782877 4.906572 4.906694 22 O 3.534077 3.040459 2.889844 3.918051 4.350378 23 O 3.040641 3.533877 3.823811 4.350271 3.918207 6 7 8 9 10 6 C 0.000000 7 H 2.151600 0.000000 8 H 3.381004 2.496849 0.000000 9 H 3.803005 4.278054 2.476344 0.000000 10 H 3.272701 4.515860 3.837052 2.593610 0.000000 11 H 2.127202 3.837344 4.516154 4.218541 2.270954 12 H 1.088826 2.476340 4.278066 4.873953 4.218397 13 H 3.323398 4.933058 4.300540 2.498601 1.750850 14 H 2.161622 4.300486 4.932975 4.200331 2.894452 15 C 2.239557 3.416376 3.890248 3.696331 4.238089 16 C 2.965532 3.890366 3.416075 2.626951 3.848321 17 C 3.732012 3.536657 3.536328 4.120118 5.655780 18 H 2.448902 4.046989 4.823850 4.454451 4.485177 19 H 3.676725 4.824143 4.047057 2.527620 3.721367 20 H 4.740493 4.528485 4.528154 5.014588 6.670073 21 H 3.783293 2.960016 2.959699 4.192432 5.756256 22 O 3.824307 4.024586 3.232299 3.005829 4.866257 23 O 2.890389 3.232574 4.024310 4.500455 5.376672 11 12 13 14 15 11 H 0.000000 12 H 2.593665 0.000000 13 H 2.894264 4.200461 0.000000 14 H 1.750836 2.498577 2.339043 0.000000 15 C 3.848678 2.627632 3.319976 2.788722 0.000000 16 C 4.238102 3.696725 2.788677 3.319847 1.387305 17 C 5.656075 4.120720 4.962824 4.962784 2.270674 18 H 3.721337 2.527883 3.450217 2.333784 1.077915 19 H 4.485313 4.454883 2.333986 3.450199 2.234139 20 H 6.670361 5.015225 5.830565 5.830525 3.049258 21 H 5.756581 4.192909 5.386521 5.386468 2.950983 22 O 5.376854 4.500972 4.018417 4.640213 2.267114 23 O 4.866580 3.006486 4.640262 4.018377 1.395106 16 17 18 19 20 16 C 0.000000 17 C 2.270707 0.000000 18 H 2.234226 3.223069 0.000000 19 H 1.077934 3.223005 2.760496 0.000000 20 H 3.049330 1.098377 3.846530 3.846414 0.000000 21 H 2.950988 1.096828 3.938396 3.938424 1.821336 22 O 1.395160 1.430046 3.267369 2.078689 2.068934 23 O 2.267137 1.430070 2.078688 3.267271 2.068947 21 22 23 21 H 0.000000 22 O 2.073442 0.000000 23 O 2.073430 2.301918 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 -0.700456 -0.704916 1.465454 2 6 0 -0.700181 0.704365 1.465674 3 6 0 -1.041932 1.361994 0.294585 4 6 0 -2.082098 0.776517 -0.635277 5 6 0 -2.082343 -0.775924 -0.635593 6 6 0 -1.042598 -1.362105 0.294270 7 1 0 -0.247217 -1.248909 2.290250 8 1 0 -0.246771 1.247941 2.290643 9 1 0 -0.887745 2.436922 0.215130 10 1 0 -3.070249 1.135864 -0.305196 11 1 0 -3.070703 -1.135090 -0.305935 12 1 0 -0.888662 -2.437031 0.214395 13 1 0 -1.955668 1.170000 -1.655018 14 1 0 -1.955778 -1.169043 -1.655459 15 6 0 0.698729 -0.693498 -0.945231 16 6 0 0.698699 0.693807 -0.944877 17 6 0 2.431624 -0.000190 0.347968 18 1 0 0.367869 -1.379984 -1.707576 19 1 0 0.368219 1.380512 -1.707217 20 1 0 3.492102 -0.000200 0.061932 21 1 0 2.297219 -0.000428 1.436530 22 8 0 1.795115 1.150905 -0.213163 23 8 0 1.794976 -1.151012 -0.213627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376588 1.0404418 0.9659691 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 653.9162958527 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000035 0.013844 -0.000013 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) = -500.489121799 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.002920716 0.004717023 0.004937610 2 6 -0.002927951 -0.004715105 0.004934918 3 6 0.004615647 -0.000724015 -0.006808704 4 6 -0.004726840 0.002882179 0.000223795 5 6 -0.004726681 -0.002880055 0.000219788 6 6 0.004622651 0.000729656 -0.006814944 7 1 0.000906413 -0.000057196 -0.000292530 8 1 0.000908687 0.000057045 -0.000292029 9 1 -0.000907694 0.000170573 0.001928974 10 1 0.001481499 -0.000605988 -0.001115172 11 1 0.001481303 0.000606039 -0.001114366 12 1 -0.000908394 -0.000174681 0.001930554 13 1 0.000434828 0.000034141 0.001383053 14 1 0.000433522 -0.000034590 0.001383128 15 6 0.000431087 -0.006649196 0.006963738 16 6 0.000438667 0.006643214 0.006959424 17 6 -0.005970344 0.000002908 -0.006587860 18 1 0.000163191 0.002437496 -0.004644548 19 1 0.000157068 -0.002437587 -0.004637406 20 1 0.000466729 -0.000000874 0.002492246 21 1 0.002966402 -0.000000206 -0.000671664 22 8 0.001790738 -0.004435499 -0.000190649 23 8 0.001790188 0.004434719 -0.000187355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006963738 RMS 0.003212838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896336 RMS 0.001175681 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 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26144 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33970 0.35270 0.35275 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D76 1 -0.55917 -0.55890 -0.17959 0.17959 0.14576 D73 R17 D11 D5 D14 1 -0.14570 0.12718 0.11962 -0.11959 0.11608 RFO step: Lambda0=5.927637633D-04 Lambda=-2.37141412D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506365 RMS(Int)= 0.00048839 Iteration 2 RMS(Cart)= 0.00053767 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R2 2.61891 0.00390 0.00000 -0.00447 -0.00451 2.61440 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.61897 0.00389 0.00000 -0.00454 -0.00459 2.61438 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.85928 0.00122 0.00000 0.00295 0.00295 2.86223 R7 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R8 4.23085 0.00085 0.00000 0.11129 0.11133 4.34218 R9 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R10 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R11 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R12 2.85925 0.00122 0.00000 0.00299 0.00299 2.86224 R13 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R14 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R15 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R16 4.23215 0.00084 0.00000 0.11015 0.11019 4.34234 R17 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R18 2.03697 0.00164 0.00000 0.00462 0.00462 2.04158 R19 2.63637 -0.00146 0.00000 -0.01134 -0.01135 2.62501 R20 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R21 2.63647 -0.00146 0.00000 -0.01145 -0.01147 2.62500 R22 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R23 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R24 2.70240 -0.00360 0.00000 -0.01187 -0.01183 2.69056 R25 2.70244 -0.00360 0.00000 -0.01193 -0.01188 2.69056 A1 2.06506 -0.00011 0.00000 0.00316 0.00310 2.06816 A2 2.09467 0.00005 0.00000 -0.00331 -0.00350 2.09117 A3 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A4 2.06500 -0.00011 0.00000 0.00321 0.00315 2.06816 A5 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A6 2.10234 -0.00008 0.00000 -0.00574 -0.00590 2.09643 A7 2.10042 -0.00010 0.00000 0.00317 0.00323 2.10365 A8 2.08886 -0.00032 0.00000 -0.00967 -0.00977 2.07909 A9 1.70567 0.00112 0.00000 0.00227 0.00230 1.70797 A10 2.02029 -0.00020 0.00000 0.00409 0.00412 2.02441 A11 1.64964 0.00032 0.00000 -0.00923 -0.00932 1.64032 A12 1.71544 0.00007 0.00000 0.01325 0.01334 1.72879 A13 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96856 A14 1.88196 0.00060 0.00000 0.00303 0.00305 1.88501 A15 1.93070 -0.00058 0.00000 -0.00581 -0.00578 1.92492 A16 1.90286 0.00005 0.00000 0.00064 0.00067 1.90353 A17 1.93632 0.00054 0.00000 0.00175 0.00175 1.93808 A18 1.83797 -0.00014 0.00000 0.00028 0.00027 1.83823 A19 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96856 A20 1.90285 0.00005 0.00000 0.00065 0.00068 1.90354 A21 1.93633 0.00054 0.00000 0.00175 0.00175 1.93808 A22 1.88199 0.00060 0.00000 0.00302 0.00304 1.88503 A23 1.93068 -0.00058 0.00000 -0.00581 -0.00579 1.92490 A24 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83823 A25 2.10052 -0.00011 0.00000 0.00309 0.00315 2.10367 A26 2.08891 -0.00032 0.00000 -0.00973 -0.00983 2.07908 A27 1.70540 0.00112 0.00000 0.00251 0.00253 1.70793 A28 2.02033 -0.00020 0.00000 0.00404 0.00408 2.02440 A29 1.64939 0.00032 0.00000 -0.00905 -0.00913 1.64026 A30 1.71551 0.00007 0.00000 0.01329 0.01338 1.72889 A31 1.87380 -0.00034 0.00000 -0.00510 -0.00503 1.86877 A32 1.53342 0.00095 0.00000 0.01046 0.01011 1.54353 A33 1.79551 0.00236 0.00000 0.01208 0.01208 1.80759 A34 2.26145 -0.00151 0.00000 -0.03804 -0.03800 2.22345 A35 1.90480 -0.00104 0.00000 0.00223 0.00210 1.90690 A36 1.98583 0.00117 0.00000 0.02800 0.02793 2.01376 A37 1.87403 -0.00033 0.00000 -0.00533 -0.00526 1.86876 A38 1.53383 0.00095 0.00000 0.01007 0.00970 1.54353 A39 1.79553 0.00236 0.00000 0.01200 0.01200 1.80753 A40 2.26124 -0.00151 0.00000 -0.03782 -0.03778 2.22347 A41 1.90472 -0.00104 0.00000 0.00232 0.00220 1.90691 A42 1.98573 0.00117 0.00000 0.02808 0.02803 2.01376 A43 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A44 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A45 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A46 1.91247 0.00062 0.00000 0.00441 0.00445 1.91691 A47 1.91242 0.00062 0.00000 0.00446 0.00450 1.91692 A48 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A49 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86419 A50 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 D1 -0.00013 0.00000 0.00000 0.00015 0.00015 0.00002 D2 -2.92325 0.00073 0.00000 0.03070 0.03075 -2.89250 D3 2.92308 -0.00073 0.00000 -0.03047 -0.03053 2.89255 D4 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D5 -0.60020 -0.00134 0.00000 0.01190 0.01190 -0.58831 D6 2.96056 0.00040 0.00000 0.01804 0.01797 2.97853 D7 1.14255 -0.00029 0.00000 0.00348 0.00340 1.14595 D8 2.76076 -0.00062 0.00000 0.04235 0.04236 2.80313 D9 0.03834 0.00112 0.00000 0.04849 0.04844 0.08678 D10 -1.77967 0.00043 0.00000 0.03393 0.03387 -1.74580 D11 0.60052 0.00134 0.00000 -0.01219 -0.01218 0.58833 D12 -2.96077 -0.00040 0.00000 -0.01781 -0.01774 -2.97851 D13 -1.14268 0.00029 0.00000 -0.00343 -0.00334 -1.14602 D14 -2.76054 0.00062 0.00000 -0.04255 -0.04257 -2.80311 D15 -0.03864 -0.00112 0.00000 -0.04817 -0.04812 -0.08676 D16 1.77945 -0.00043 0.00000 -0.03379 -0.03373 1.74573 D17 -0.56995 -0.00117 0.00000 0.01243 0.01241 -0.55754 D18 1.53191 -0.00098 0.00000 0.01545 0.01544 1.54736 D19 -2.74998 -0.00111 0.00000 0.01441 0.01441 -2.73556 D20 2.97559 0.00053 0.00000 0.02101 0.02100 2.99659 D21 -1.20573 0.00072 0.00000 0.02403 0.02404 -1.18169 D22 0.79557 0.00059 0.00000 0.02299 0.02301 0.81858 D23 1.20481 0.00033 0.00000 0.01007 0.01002 1.21483 D24 -2.97651 0.00052 0.00000 0.01309 0.01305 -2.96346 D25 -0.97522 0.00039 0.00000 0.01205 0.01202 -0.96319 D26 0.99561 -0.00027 0.00000 -0.00272 -0.00269 0.99292 D27 -3.00099 -0.00161 0.00000 -0.04058 -0.04057 -3.04156 D28 -1.01282 -0.00004 0.00000 -0.00863 -0.00846 -1.02128 D29 -1.12456 -0.00043 0.00000 -0.00445 -0.00447 -1.12902 D30 1.16203 -0.00176 0.00000 -0.04230 -0.04235 1.11968 D31 -3.13299 -0.00019 0.00000 -0.01036 -0.01023 3.13996 D32 3.11886 -0.00030 0.00000 -0.00891 -0.00889 3.10997 D33 -0.87774 -0.00164 0.00000 -0.04676 -0.04677 -0.92451 D34 1.11043 -0.00007 0.00000 -0.01482 -0.01466 1.09577 D35 0.00024 0.00000 0.00000 -0.00013 -0.00013 0.00011 D36 2.09013 0.00050 0.00000 0.00428 0.00429 2.09441 D37 -2.17670 0.00068 0.00000 0.00601 0.00603 -2.17068 D38 -2.08960 -0.00051 0.00000 -0.00455 -0.00455 -2.09416 D39 0.00028 0.00000 0.00000 -0.00014 -0.00014 0.00014 D40 2.01664 0.00017 0.00000 0.00159 0.00160 2.01824 D41 2.17720 -0.00068 0.00000 -0.00624 -0.00627 2.17093 D42 -2.01610 -0.00017 0.00000 -0.00184 -0.00185 -2.01795 D43 0.00025 0.00000 0.00000 -0.00011 -0.00011 0.00014 D44 0.56951 0.00117 0.00000 -0.01216 -0.01214 0.55737 D45 -2.97553 -0.00053 0.00000 -0.02124 -0.02124 -2.99676 D46 -1.20479 -0.00033 0.00000 -0.01018 -0.01012 -1.21492 D47 -1.53238 0.00098 0.00000 -0.01518 -0.01517 -1.54755 D48 1.20578 -0.00072 0.00000 -0.02426 -0.02427 1.18150 D49 2.97651 -0.00052 0.00000 -0.01319 -0.01316 2.96335 D50 2.74954 0.00111 0.00000 -0.01416 -0.01416 2.73537 D51 -0.79550 -0.00059 0.00000 -0.02324 -0.02326 -0.81876 D52 0.97523 -0.00039 0.00000 -0.01217 -0.01215 0.96309 D53 -0.99568 0.00027 0.00000 0.00274 0.00270 -0.99298 D54 3.00091 0.00161 0.00000 0.04061 0.04061 3.04152 D55 1.01274 0.00004 0.00000 0.00867 0.00849 1.02124 D56 1.12449 0.00043 0.00000 0.00446 0.00448 1.12896 D57 -1.16211 0.00176 0.00000 0.04234 0.04238 -1.11972 D58 3.13291 0.00019 0.00000 0.01040 0.01027 -3.14001 D59 -3.11893 0.00031 0.00000 0.00892 0.00890 -3.11003 D60 0.87766 0.00164 0.00000 0.04679 0.04680 0.92446 D61 -1.11051 0.00007 0.00000 0.01485 0.01469 -1.09582 D62 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D63 -1.78051 -0.00026 0.00000 0.00962 0.00956 -1.77095 D64 1.93451 0.00208 0.00000 0.01234 0.01230 1.94681 D65 1.77995 0.00026 0.00000 -0.00896 -0.00891 1.77104 D66 -0.00062 0.00000 0.00000 0.00067 0.00066 0.00005 D67 -2.56878 0.00234 0.00000 0.00340 0.00341 -2.56537 D68 -1.93430 -0.00208 0.00000 -0.01252 -0.01249 -1.94679 D69 2.56832 -0.00234 0.00000 -0.00290 -0.00291 2.56541 D70 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D71 -1.90292 -0.00032 0.00000 -0.03270 -0.03267 -1.93559 D72 0.08300 0.00001 0.00000 -0.03178 -0.03167 0.05132 D73 2.75060 -0.00276 0.00000 -0.05707 -0.05735 2.69325 D74 1.90291 0.00032 0.00000 0.03271 0.03268 1.93559 D75 -0.08325 -0.00001 0.00000 0.03205 0.03195 -0.05130 D76 -2.75017 0.00275 0.00000 0.05663 0.05688 -2.69329 D77 2.19283 0.00124 0.00000 -0.02880 -0.02876 2.16407 D78 -1.94136 -0.00148 0.00000 -0.06294 -0.06292 -2.00428 D79 0.13260 0.00015 0.00000 -0.05050 -0.05050 0.08210 D80 -2.19274 -0.00124 0.00000 0.02870 0.02866 -2.16408 D81 1.94148 0.00148 0.00000 0.06280 0.06278 2.00427 D82 -0.13250 -0.00015 0.00000 0.05040 0.05039 -0.08211 Item Value Threshold Converged? Maximum Force 0.003896 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217499 0.001800 NO RMS Displacement 0.035039 0.001200 NO Predicted change in Energy=-9.744603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972376 1.035656 0.057107 2 6 0 -0.972126 2.446771 0.057439 3 6 0 -1.331627 3.107171 -1.103866 4 6 0 -2.376533 2.520864 -2.030426 5 6 0 -2.376737 0.963015 -2.030869 6 6 0 -1.332086 0.375917 -1.104519 7 1 0 -0.479866 0.494687 0.861687 8 1 0 -0.479402 2.987184 0.862261 9 1 0 -1.189218 4.184810 -1.166410 10 1 0 -3.361601 2.879774 -1.701751 11 1 0 -3.361944 0.604171 -1.702540 12 1 0 -1.190069 -0.701747 -1.167545 13 1 0 -2.248313 2.915506 -3.047307 14 1 0 -2.248478 0.568912 -3.047956 15 6 0 0.435150 1.050607 -2.409069 16 6 0 0.435325 2.432670 -2.408753 17 6 0 2.220324 1.741147 -1.210307 18 1 0 0.072760 0.394733 -3.187323 19 1 0 0.073067 3.089005 -3.186678 20 1 0 3.263779 1.741104 -1.557753 21 1 0 2.187526 1.740896 -0.113589 22 8 0 1.547274 2.890523 -1.713402 23 8 0 1.547006 0.592169 -1.713940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411115 0.000000 3 C 2.401686 1.383473 0.000000 4 C 2.921522 2.517345 1.514627 0.000000 5 C 2.517370 2.921556 2.559100 1.557849 0.000000 6 C 1.383481 2.401697 2.731253 2.559095 1.514630 7 H 1.087457 2.167894 3.378456 4.008373 3.490606 8 H 2.167893 1.087457 2.146239 3.490587 4.008409 9 H 3.385438 2.136754 1.088807 2.219225 3.540827 10 H 3.493244 2.998638 2.128372 1.098728 2.179964 11 H 2.998761 3.493412 3.278049 2.179967 1.098727 12 H 2.136757 3.385446 3.812079 3.540830 2.219221 13 H 3.846978 3.389368 2.157316 1.098285 2.204963 14 H 3.389351 3.846934 3.326088 2.204967 1.098287 15 C 2.839609 3.164390 3.009072 3.195401 2.838559 16 C 3.164449 2.839581 2.297782 2.838565 3.195367 17 C 3.506763 3.506682 3.807060 4.734093 4.734108 18 H 3.468345 3.978835 3.697353 3.443527 2.767736 19 H 3.978861 3.468312 2.512290 2.767714 3.443438 20 H 4.588076 4.587996 4.815591 5.713542 5.713553 21 H 3.242142 3.242054 3.902793 5.011312 5.011343 22 O 3.594979 3.111298 2.950686 3.953911 4.383370 23 O 3.111362 3.594908 3.870912 4.383399 3.953952 6 7 8 9 10 6 C 0.000000 7 H 2.146241 0.000000 8 H 3.378462 2.492497 0.000000 9 H 3.812074 4.270055 2.460418 0.000000 10 H 3.277944 4.534782 3.859115 2.590166 0.000000 11 H 2.128392 3.859225 4.534976 4.222458 2.275604 12 H 1.088807 2.460411 4.270055 4.886558 4.222348 13 H 3.326171 4.926257 4.291726 2.504115 1.746771 14 H 2.157306 4.291713 4.926202 4.211528 2.896791 15 C 2.297865 3.441533 3.910031 3.742460 4.273345 16 C 3.009152 3.910131 3.441474 2.693056 3.887981 17 C 3.807185 3.624616 3.624454 4.195044 5.718030 18 H 2.512373 4.087770 4.839919 4.476758 4.491902 19 H 3.697389 4.839987 4.087725 2.622143 3.747763 20 H 4.815717 4.628404 4.628238 5.094510 6.724059 21 H 3.902919 3.101480 3.101293 4.299250 5.883206 22 O 3.871007 4.059607 3.278842 3.076162 4.908901 23 O 2.950819 3.278958 4.059463 4.549042 5.415507 11 12 13 14 15 11 H 0.000000 12 H 2.590113 0.000000 13 H 2.896695 4.211639 0.000000 14 H 1.746766 2.504146 2.346594 0.000000 15 C 3.887983 2.693225 3.329591 2.800369 0.000000 16 C 4.273335 3.742602 2.800499 3.329410 1.382063 17 C 5.718104 4.195275 4.972163 4.972049 2.258477 18 H 3.747750 2.622309 3.429472 2.331931 1.080360 19 H 4.491811 4.476853 2.332023 3.429240 2.211526 20 H 6.724119 5.094756 5.829335 5.829212 3.033590 21 H 5.883326 4.299473 5.446382 5.446300 2.969267 22 O 5.415528 4.549221 4.023234 4.645282 2.259660 23 O 4.908978 3.076417 4.645451 4.023163 1.389098 16 17 18 19 20 16 C 0.000000 17 C 2.258473 0.000000 18 H 2.211518 3.214569 0.000000 19 H 1.080358 3.214572 2.694272 0.000000 20 H 3.033582 1.099781 3.827639 3.827646 0.000000 21 H 2.969266 1.097208 3.966388 3.966385 1.801091 22 O 1.389091 1.423785 3.252015 2.093615 2.071661 23 O 2.259656 1.423781 2.093619 3.252022 2.071655 21 22 23 21 H 0.000000 22 O 2.071465 0.000000 23 O 2.071464 2.298354 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 -0.771948 -0.705611 1.471770 2 6 0 -0.771861 0.705504 1.471805 3 6 0 -1.079683 1.365616 0.295585 4 6 0 -2.082497 0.778993 -0.676184 5 6 0 -2.082519 -0.778855 -0.676297 6 6 0 -1.079827 -1.365637 0.295506 7 1 0 -0.315472 -1.246352 2.297475 8 1 0 -0.315294 1.246145 2.297528 9 1 0 -0.934758 2.443259 0.239170 10 1 0 -3.081184 1.137861 -0.391505 11 1 0 -3.081253 -1.137742 -0.391814 12 1 0 -0.935046 -2.443299 0.239061 13 1 0 -1.909440 1.173434 -1.686480 14 1 0 -1.909331 -1.173160 -1.686625 15 6 0 0.743343 -0.691023 -0.929701 16 6 0 0.743358 0.691040 -0.929678 17 6 0 2.473641 -0.000025 0.346742 18 1 0 0.415818 -1.347104 -1.723088 19 1 0 0.415815 1.347168 -1.723016 20 1 0 3.531451 -0.000022 0.045817 21 1 0 2.392338 -0.000046 1.440934 22 8 0 1.823396 1.149167 -0.185897 23 8 0 1.823393 -1.149187 -0.185946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282088 1.0116583 0.9431950 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 650.1571572713 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000079 0.008542 -0.000033 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) = -500.490149305 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.000393570 0.000458110 0.000590765 2 6 -0.000391693 -0.000461628 0.000597791 3 6 0.000537560 0.000000116 -0.000939035 4 6 -0.000504182 0.000108903 0.000203212 5 6 -0.000499941 -0.000109240 0.000202825 6 6 0.000536964 0.000005240 -0.000932528 7 1 -0.000031172 0.000000511 0.000052939 8 1 -0.000031700 -0.000000621 0.000052829 9 1 -0.000222425 0.000046846 0.000262760 10 1 -0.000049922 0.000022149 -0.000075979 11 1 -0.000050152 -0.000022192 -0.000074740 12 1 -0.000219876 -0.000046149 0.000260980 13 1 0.000091251 -0.000019579 0.000022778 14 1 0.000090401 0.000019959 0.000022669 15 6 -0.000664317 -0.001227628 0.000486611 16 6 -0.000671766 0.001225114 0.000492952 17 6 0.000491990 0.000000969 0.000082311 18 1 0.000239555 0.000255067 -0.000523742 19 1 0.000240440 -0.000255652 -0.000526126 20 1 0.000063468 0.000000311 -0.000240685 21 1 0.000191574 0.000000057 -0.000208210 22 8 0.000627301 -0.000157044 0.000094820 23 8 0.000620212 0.000156380 0.000094803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227628 RMS 0.000400587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851384 RMS 0.000235530 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 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07200 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41538 0.41740 0.43852 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D73 1 -0.56210 -0.56209 0.17465 -0.17456 -0.15437 D76 R17 D5 D11 D44 1 0.15429 0.12448 -0.11763 0.11760 0.11193 RFO step: Lambda0=7.355813863D-06 Lambda=-1.89370986D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396489 RMS(Int)= 0.00047516 Iteration 2 RMS(Cart)= 0.00056953 RMS(Int)= 0.00011894 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011894 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 0.00051 0.00000 -0.00040 -0.00043 2.61397 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.61438 0.00051 0.00000 -0.00033 -0.00035 2.61404 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R6 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R8 4.34218 0.00051 0.00000 0.02085 0.02084 4.36302 R9 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R10 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R11 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R12 2.86224 0.00018 0.00000 0.00062 0.00064 2.86288 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R14 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R16 4.34234 0.00050 0.00000 0.02185 0.02184 4.36418 R17 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R18 2.04158 0.00014 0.00000 0.00087 0.00087 2.04245 R19 2.62501 0.00072 0.00000 0.00068 0.00069 2.62570 R20 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R21 2.62500 0.00072 0.00000 0.00082 0.00083 2.62583 R22 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R23 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R24 2.69056 0.00007 0.00000 -0.00006 -0.00007 2.69049 R25 2.69056 0.00008 0.00000 0.00002 0.00000 2.69056 A1 2.06816 0.00000 0.00000 0.00069 0.00071 2.06887 A2 2.09117 -0.00003 0.00000 -0.00047 -0.00049 2.09069 A3 2.09643 0.00003 0.00000 0.00034 0.00033 2.09675 A4 2.06816 0.00000 0.00000 0.00062 0.00064 2.06880 A5 2.09117 -0.00003 0.00000 -0.00045 -0.00047 2.09071 A6 2.09643 0.00003 0.00000 0.00036 0.00035 2.09678 A7 2.10365 -0.00013 0.00000 0.00018 0.00017 2.10382 A8 2.07909 -0.00001 0.00000 -0.00178 -0.00182 2.07727 A9 1.70797 0.00034 0.00000 -0.00016 -0.00013 1.70785 A10 2.02441 0.00000 0.00000 -0.00026 -0.00023 2.02419 A11 1.64032 -0.00002 0.00000 -0.00092 -0.00096 1.63936 A12 1.72879 -0.00001 0.00000 0.00574 0.00575 1.73453 A13 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A14 1.88501 0.00007 0.00000 0.00081 0.00082 1.88582 A15 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A16 1.90353 -0.00002 0.00000 0.00129 0.00129 1.90482 A17 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A18 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83821 A19 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A20 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A21 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A22 1.88503 0.00006 0.00000 0.00083 0.00083 1.88586 A23 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A24 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83818 A25 2.10367 -0.00013 0.00000 0.00029 0.00028 2.10395 A26 2.07908 -0.00001 0.00000 -0.00174 -0.00177 2.07730 A27 1.70793 0.00034 0.00000 -0.00037 -0.00034 1.70759 A28 2.02440 0.00000 0.00000 -0.00022 -0.00019 2.02422 A29 1.64026 -0.00002 0.00000 -0.00110 -0.00114 1.63912 A30 1.72889 -0.00001 0.00000 0.00568 0.00569 1.73458 A31 1.86877 -0.00012 0.00000 -0.00130 -0.00129 1.86748 A32 1.54353 -0.00001 0.00000 0.00345 0.00342 1.54695 A33 1.80759 0.00078 0.00000 0.00149 0.00161 1.80920 A34 2.22345 -0.00006 0.00000 -0.00590 -0.00584 2.21761 A35 1.90690 -0.00029 0.00000 0.00034 0.00013 1.90703 A36 2.01376 0.00004 0.00000 0.00364 0.00374 2.01750 A37 1.86876 -0.00012 0.00000 -0.00101 -0.00100 1.86776 A38 1.54353 -0.00001 0.00000 0.00383 0.00379 1.54732 A39 1.80753 0.00078 0.00000 0.00154 0.00166 1.80920 A40 2.22347 -0.00006 0.00000 -0.00611 -0.00605 2.21741 A41 1.90691 -0.00029 0.00000 0.00025 0.00003 1.90694 A42 2.01376 0.00004 0.00000 0.00353 0.00364 2.01740 A43 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A44 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A45 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A46 1.91691 0.00009 0.00000 -0.00177 -0.00160 1.91531 A47 1.91692 0.00009 0.00000 -0.00184 -0.00167 1.91524 A48 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A49 1.86419 0.00037 0.00000 0.00224 0.00143 1.86562 A50 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 D1 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D2 -2.89250 0.00002 0.00000 -0.00253 -0.00252 -2.89501 D3 2.89255 -0.00002 0.00000 0.00241 0.00240 2.89494 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -0.58831 -0.00023 0.00000 0.00276 0.00276 -0.58555 D6 2.97853 0.00011 0.00000 0.00727 0.00725 2.98578 D7 1.14595 -0.00008 0.00000 0.00129 0.00126 1.14721 D8 2.80313 -0.00020 0.00000 0.00036 0.00037 2.80349 D9 0.08678 0.00014 0.00000 0.00487 0.00486 0.09164 D10 -1.74580 -0.00005 0.00000 -0.00111 -0.00113 -1.74694 D11 0.58833 0.00023 0.00000 -0.00246 -0.00246 0.58587 D12 -2.97851 -0.00011 0.00000 -0.00748 -0.00746 -2.98597 D13 -1.14602 0.00008 0.00000 -0.00132 -0.00128 -1.14730 D14 -2.80311 0.00020 0.00000 -0.00015 -0.00016 -2.80326 D15 -0.08676 -0.00014 0.00000 -0.00516 -0.00516 -0.09192 D16 1.74573 0.00005 0.00000 0.00100 0.00102 1.74675 D17 -0.55754 -0.00022 0.00000 0.00230 0.00230 -0.55524 D18 1.54736 -0.00020 0.00000 0.00473 0.00473 1.55209 D19 -2.73556 -0.00020 0.00000 0.00444 0.00444 -2.73112 D20 2.99659 0.00012 0.00000 0.00752 0.00753 3.00413 D21 -1.18169 0.00014 0.00000 0.00996 0.00996 -1.17173 D22 0.81858 0.00014 0.00000 0.00967 0.00967 0.82825 D23 1.21483 0.00014 0.00000 0.00158 0.00159 1.21642 D24 -2.96346 0.00016 0.00000 0.00402 0.00402 -2.95944 D25 -0.96319 0.00016 0.00000 0.00372 0.00373 -0.95946 D26 0.99292 -0.00011 0.00000 -0.00030 -0.00034 0.99258 D27 -3.04156 -0.00020 0.00000 -0.00561 -0.00560 -3.04716 D28 -1.02128 -0.00009 0.00000 -0.00086 -0.00072 -1.02200 D29 -1.12902 -0.00003 0.00000 -0.00027 -0.00029 -1.12931 D30 1.11968 -0.00012 0.00000 -0.00558 -0.00555 1.11413 D31 3.13996 -0.00001 0.00000 -0.00083 -0.00067 3.13929 D32 3.10997 -0.00003 0.00000 -0.00072 -0.00078 3.10919 D33 -0.92451 -0.00012 0.00000 -0.00604 -0.00604 -0.93055 D34 1.09577 -0.00001 0.00000 -0.00128 -0.00116 1.09461 D35 0.00011 0.00000 0.00000 0.00029 0.00029 0.00040 D36 2.09441 0.00007 0.00000 0.00248 0.00247 2.09689 D37 -2.17068 0.00007 0.00000 0.00257 0.00257 -2.16811 D38 -2.09416 -0.00007 0.00000 -0.00189 -0.00189 -2.09605 D39 0.00014 0.00000 0.00000 0.00030 0.00030 0.00044 D40 2.01824 0.00000 0.00000 0.00039 0.00039 2.01862 D41 2.17093 -0.00007 0.00000 -0.00203 -0.00202 2.16891 D42 -2.01795 0.00000 0.00000 0.00016 0.00016 -2.01779 D43 0.00014 0.00000 0.00000 0.00025 0.00025 0.00039 D44 0.55737 0.00022 0.00000 -0.00280 -0.00281 0.55456 D45 -2.99676 -0.00011 0.00000 -0.00754 -0.00755 -3.00431 D46 -1.21492 -0.00014 0.00000 -0.00174 -0.00175 -1.21667 D47 -1.54755 0.00020 0.00000 -0.00522 -0.00522 -1.55277 D48 1.18150 -0.00013 0.00000 -0.00996 -0.00996 1.17154 D49 2.96335 -0.00016 0.00000 -0.00416 -0.00417 2.95919 D50 2.73537 0.00020 0.00000 -0.00491 -0.00491 2.73046 D51 -0.81876 -0.00014 0.00000 -0.00965 -0.00965 -0.82841 D52 0.96309 -0.00016 0.00000 -0.00385 -0.00385 0.95923 D53 -0.99298 0.00011 0.00000 0.00007 0.00011 -0.99287 D54 3.04152 0.00020 0.00000 0.00536 0.00534 3.04686 D55 1.02124 0.00009 0.00000 0.00059 0.00045 1.02169 D56 1.12896 0.00003 0.00000 0.00007 0.00010 1.12907 D57 -1.11972 0.00012 0.00000 0.00536 0.00533 -1.11439 D58 -3.14001 0.00001 0.00000 0.00060 0.00045 -3.13956 D59 -3.11003 0.00003 0.00000 0.00052 0.00058 -3.10946 D60 0.92446 0.00012 0.00000 0.00581 0.00581 0.93027 D61 -1.09582 0.00001 0.00000 0.00105 0.00092 -1.09490 D62 0.00004 0.00000 0.00000 0.00013 0.00013 0.00017 D63 -1.77095 0.00013 0.00000 -0.00130 -0.00128 -1.77223 D64 1.94681 0.00071 0.00000 0.00153 0.00157 1.94839 D65 1.77104 -0.00014 0.00000 0.00091 0.00090 1.77194 D66 0.00005 0.00000 0.00000 -0.00051 -0.00051 -0.00046 D67 -2.56537 0.00058 0.00000 0.00231 0.00235 -2.56303 D68 -1.94679 -0.00071 0.00000 -0.00111 -0.00116 -1.94794 D69 2.56541 -0.00058 0.00000 -0.00253 -0.00257 2.56284 D70 -0.00002 0.00000 0.00000 0.00029 0.00029 0.00027 D71 -1.93559 -0.00019 0.00000 -0.04159 -0.04157 -1.97717 D72 0.05132 -0.00006 0.00000 -0.04220 -0.04220 0.00912 D73 2.69325 -0.00058 0.00000 -0.04730 -0.04735 2.64590 D74 1.93559 0.00018 0.00000 0.04145 0.04143 1.97702 D75 -0.05130 0.00006 0.00000 0.04174 0.04174 -0.00956 D76 -2.69329 0.00058 0.00000 0.04758 0.04763 -2.64566 D77 2.16407 -0.00022 0.00000 -0.06453 -0.06462 2.09945 D78 -2.00428 -0.00016 0.00000 -0.06478 -0.06468 -2.06896 D79 0.08210 -0.00009 0.00000 -0.06709 -0.06708 0.01502 D80 -2.16408 0.00022 0.00000 0.06470 0.06479 -2.09929 D81 2.00427 0.00016 0.00000 0.06500 0.06490 2.06917 D82 -0.08211 0.00009 0.00000 0.06726 0.06725 -0.01486 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178963 0.001800 NO RMS Displacement 0.023923 0.001200 NO Predicted change in Energy=-9.476490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995531 1.035406 0.065329 2 6 0 -0.995156 2.446896 0.065659 3 6 0 -1.345109 3.108018 -1.097930 4 6 0 -2.380625 2.521071 -2.035158 5 6 0 -2.380857 0.962845 -2.035694 6 6 0 -1.345908 0.374946 -1.098468 7 1 0 -0.511335 0.494851 0.875224 8 1 0 -0.510670 2.986830 0.875792 9 1 0 -1.207737 4.186727 -1.154296 10 1 0 -3.369283 2.881340 -1.718766 11 1 0 -3.369772 0.602670 -1.719980 12 1 0 -1.208941 -0.703785 -1.155377 13 1 0 -2.239660 2.914692 -3.050779 14 1 0 -2.239609 0.569862 -3.051526 15 6 0 0.442239 1.050462 -2.394477 16 6 0 0.442215 2.432774 -2.394127 17 6 0 2.251369 1.741298 -1.229502 18 1 0 0.085644 0.399301 -3.179969 19 1 0 0.085904 3.084157 -3.179582 20 1 0 3.273841 1.741253 -1.637499 21 1 0 2.282229 1.741099 -0.132880 22 8 0 1.549413 2.890956 -1.690585 23 8 0 1.549174 0.591875 -1.690918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402310 1.383289 0.000000 4 C 2.921939 2.517629 1.514990 0.000000 5 C 2.517675 2.922029 2.560066 1.558226 0.000000 6 C 1.383255 2.402331 2.733071 2.560054 1.514970 7 H 1.087463 2.167939 3.378929 4.008758 3.491071 8 H 2.167947 1.087461 2.146288 3.491030 4.008848 9 H 3.385756 2.135531 1.088882 2.219459 3.542103 10 H 3.496451 3.001565 2.129343 1.098792 2.181296 11 H 3.001935 3.496924 3.280697 2.181287 1.098797 12 H 2.135521 3.385767 3.814666 3.542111 2.219459 13 H 3.845738 3.388187 2.156668 1.098315 2.204550 14 H 3.388103 3.845616 3.325493 2.204565 1.098317 15 C 2.849220 3.173074 3.018143 3.203180 2.847152 16 C 3.173117 2.848997 2.308812 2.846942 3.202952 17 C 3.566122 3.565842 3.849661 4.765762 4.765863 18 H 3.479300 3.986838 3.703929 3.448910 2.776792 19 H 3.987020 3.479423 2.526192 2.776786 3.448675 20 H 4.650309 4.650055 4.847049 5.721821 5.721895 21 H 3.358720 3.358395 3.994668 5.096001 5.096150 22 O 3.605973 3.123526 2.962536 3.962417 4.391325 23 O 3.123562 3.605590 3.880655 4.391311 3.962528 6 7 8 9 10 6 C 0.000000 7 H 2.146241 0.000000 8 H 3.378944 2.491980 0.000000 9 H 3.814693 4.270115 2.459047 0.000000 10 H 3.280369 4.537839 3.861933 2.587460 0.000000 11 H 2.129357 3.862302 4.538361 4.223726 2.278670 12 H 1.088880 2.459008 4.270113 4.890512 4.223458 13 H 3.325751 4.925063 4.290987 2.505911 1.746832 14 H 2.156647 4.290912 4.924915 4.212595 2.897472 15 C 2.309422 3.450935 3.918190 3.754548 4.282103 16 C 3.018405 3.918350 3.450701 2.708483 3.896774 17 C 3.850258 3.689991 3.689508 4.236885 5.755937 18 H 2.526377 4.100013 4.847690 4.485620 4.498017 19 H 3.704179 4.847954 4.100175 2.644041 3.756786 20 H 4.847621 4.711142 4.710692 5.128194 6.740735 21 H 3.995261 3.220778 3.220179 4.382265 5.979530 22 O 3.881210 4.070796 3.292328 3.093300 4.918787 23 O 2.963031 3.292445 4.070229 4.561961 5.425278 11 12 13 14 15 11 H 0.000000 12 H 2.587429 0.000000 13 H 2.897175 4.212873 0.000000 14 H 1.746814 2.505959 2.344830 0.000000 15 C 3.897037 2.709086 3.331466 2.802677 0.000000 16 C 4.281939 3.754839 2.802836 3.330885 1.382311 17 C 5.756237 4.237649 4.986306 4.986072 2.259949 18 H 3.756704 2.644187 3.427962 2.335035 1.080819 19 H 4.497768 4.485815 2.335286 3.427257 2.208909 20 H 6.740977 5.128936 5.811455 5.811175 3.011341 21 H 5.979969 4.383061 5.508079 5.507931 2.996224 22 O 5.425450 4.562579 4.025888 4.647185 2.260247 23 O 4.919043 3.093984 4.647576 4.025743 1.389461 16 17 18 19 20 16 C 0.000000 17 C 2.259984 0.000000 18 H 2.209005 3.208683 0.000000 19 H 1.080832 3.208632 2.684857 0.000000 20 H 3.011444 1.100869 3.787433 3.787394 0.000000 21 H 2.996215 1.097055 3.988754 3.988739 1.801991 22 O 1.389529 1.423746 3.251036 2.096735 2.073231 23 O 2.260259 1.423783 2.096730 3.250961 2.073259 21 22 23 21 H 0.000000 22 O 2.070177 0.000000 23 O 2.070162 2.299081 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 -0.795555 -0.706073 1.472071 2 6 0 -0.795243 0.705417 1.472361 3 6 0 -1.091636 1.366481 0.293959 4 6 0 -2.083184 0.779461 -0.689625 5 6 0 -2.083339 -0.778764 -0.690108 6 6 0 -1.092317 -1.366590 0.293494 7 1 0 -0.348889 -1.246580 2.303285 8 1 0 -0.348334 1.245399 2.303783 9 1 0 -0.951866 2.445194 0.243891 10 1 0 -3.085291 1.139707 -0.418795 11 1 0 -3.085646 -1.138962 -0.419939 12 1 0 -0.952855 -2.445318 0.242952 13 1 0 -1.895931 1.173048 -1.697752 14 1 0 -1.895766 -1.171782 -1.698401 15 6 0 0.753209 -0.691060 -0.919405 16 6 0 0.753123 0.691251 -0.919112 17 6 0 2.507142 -0.000116 0.327064 18 1 0 0.432934 -1.342265 -1.720358 19 1 0 0.433085 1.342592 -1.720067 20 1 0 3.547204 -0.000140 -0.033743 21 1 0 2.487816 -0.000271 1.423950 22 8 0 1.826970 1.149500 -0.165686 23 8 0 1.826823 -1.149582 -0.165938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294187 1.0021275 0.9342775 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 648.8476131762 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000086 0.002194 0.000031 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) = -500.490276953 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000113546 -0.000064587 -0.000093621 2 6 -0.000114354 0.000068563 -0.000103901 3 6 -0.000057921 0.000021527 0.000096810 4 6 0.000073172 -0.000079475 -0.000036566 5 6 0.000065186 0.000080101 -0.000035640 6 6 -0.000048959 -0.000024940 0.000084021 7 1 0.000005055 -0.000015969 -0.000026591 8 1 0.000006088 0.000015938 -0.000026769 9 1 0.000004241 -0.000013216 -0.000035606 10 1 0.000041520 -0.000015385 0.000016809 11 1 0.000042358 0.000015411 0.000016135 12 1 0.000000868 0.000012283 -0.000033402 13 1 -0.000024950 -0.000015259 0.000009575 14 1 -0.000024612 0.000015142 0.000009758 15 6 0.000080894 0.000197990 -0.000080747 16 6 0.000104660 -0.000197768 -0.000094897 17 6 0.000012256 -0.000003406 0.000306005 18 1 -0.000046320 -0.000071929 0.000102614 19 1 -0.000050358 0.000072953 0.000107008 20 1 -0.000007715 -0.000000320 -0.000180965 21 1 0.000162732 0.000000133 -0.000376608 22 8 -0.000062443 -0.000157760 0.000188415 23 8 -0.000047855 0.000159973 0.000188163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376608 RMS 0.000099618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371483 RMS 0.000069727 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 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35269 0.35274 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D73 1 -0.56190 -0.56181 0.17443 -0.17433 -0.15276 D76 R17 D5 D11 D44 1 0.15272 0.12458 -0.11760 0.11758 0.11188 RFO step: Lambda0=2.233933109D-07 Lambda=-1.56761800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03950158 RMS(Int)= 0.00176571 Iteration 2 RMS(Cart)= 0.00212929 RMS(Int)= 0.00050060 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050060 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 2.61397 -0.00014 0.00000 0.00026 0.00018 2.61415 R3 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R4 2.61404 -0.00015 0.00000 -0.00027 -0.00034 2.61369 R5 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05468 R6 2.86292 -0.00005 0.00000 -0.00031 -0.00020 2.86272 R7 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R8 4.36302 0.00002 0.00000 0.00154 0.00150 4.36452 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07642 -0.00004 0.00000 -0.00014 -0.00014 2.07628 R11 2.07551 -0.00002 0.00000 0.00011 0.00011 2.07562 R12 2.86288 -0.00005 0.00000 0.00003 0.00015 2.86303 R13 2.07643 -0.00004 0.00000 -0.00021 -0.00021 2.07621 R14 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R15 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05778 R16 4.36418 0.00002 0.00000 -0.00759 -0.00763 4.35655 R17 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R18 2.04245 -0.00002 0.00000 0.00065 0.00065 2.04310 R19 2.62570 0.00005 0.00000 0.00059 0.00064 2.62634 R20 2.04248 -0.00002 0.00000 0.00046 0.00046 2.04293 R21 2.62583 0.00005 0.00000 -0.00053 -0.00051 2.62531 R22 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R23 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R24 2.69049 -0.00011 0.00000 -0.00240 -0.00250 2.68799 R25 2.69056 -0.00012 0.00000 -0.00304 -0.00312 2.68744 A1 2.06887 0.00000 0.00000 -0.00045 -0.00037 2.06850 A2 2.09069 0.00002 0.00000 0.00055 0.00049 2.09118 A3 2.09675 -0.00003 0.00000 0.00052 0.00048 2.09723 A4 2.06880 0.00001 0.00000 0.00013 0.00021 2.06901 A5 2.09071 0.00002 0.00000 0.00040 0.00034 2.09105 A6 2.09678 -0.00003 0.00000 0.00027 0.00023 2.09701 A7 2.10382 -0.00002 0.00000 0.00124 0.00121 2.10502 A8 2.07727 0.00002 0.00000 0.00005 -0.00005 2.07722 A9 1.70785 0.00006 0.00000 -0.00404 -0.00392 1.70393 A10 2.02419 0.00000 0.00000 -0.00078 -0.00063 2.02355 A11 1.63936 -0.00007 0.00000 0.00121 0.00104 1.64040 A12 1.73453 0.00000 0.00000 0.00176 0.00179 1.73633 A13 1.96898 0.00002 0.00000 0.00002 -0.00003 1.96894 A14 1.88582 -0.00003 0.00000 0.00021 0.00023 1.88605 A15 1.92355 0.00002 0.00000 -0.00024 -0.00023 1.92332 A16 1.90482 0.00000 0.00000 0.00023 0.00022 1.90503 A17 1.93702 -0.00001 0.00000 0.00002 0.00006 1.93707 A18 1.83821 0.00001 0.00000 -0.00024 -0.00025 1.83796 A19 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A20 1.90480 0.00000 0.00000 0.00039 0.00037 1.90517 A21 1.93703 -0.00001 0.00000 -0.00013 -0.00009 1.93694 A22 1.88586 -0.00002 0.00000 -0.00015 -0.00013 1.88573 A23 1.92354 0.00002 0.00000 -0.00017 -0.00016 1.92339 A24 1.83818 0.00001 0.00000 0.00007 0.00006 1.83824 A25 2.10395 -0.00002 0.00000 0.00013 0.00010 2.10404 A26 2.07730 0.00002 0.00000 -0.00023 -0.00034 2.07697 A27 1.70759 0.00006 0.00000 -0.00192 -0.00180 1.70579 A28 2.02422 0.00000 0.00000 -0.00105 -0.00091 2.02331 A29 1.63912 -0.00007 0.00000 0.00316 0.00299 1.64211 A30 1.73458 0.00000 0.00000 0.00164 0.00167 1.73625 A31 1.86748 0.00000 0.00000 0.00125 0.00127 1.86875 A32 1.54695 -0.00014 0.00000 0.00056 0.00045 1.54740 A33 1.80920 0.00018 0.00000 -0.00673 -0.00619 1.80300 A34 2.21761 0.00008 0.00000 0.00003 0.00027 2.21788 A35 1.90703 -0.00006 0.00000 -0.00110 -0.00198 1.90505 A36 2.01750 -0.00004 0.00000 0.00363 0.00410 2.02160 A37 1.86776 0.00000 0.00000 -0.00105 -0.00103 1.86673 A38 1.54732 -0.00014 0.00000 -0.00253 -0.00263 1.54468 A39 1.80920 0.00017 0.00000 -0.00695 -0.00642 1.80278 A40 2.21741 0.00009 0.00000 0.00167 0.00191 2.21932 A41 1.90694 -0.00005 0.00000 -0.00034 -0.00126 1.90569 A42 2.01740 -0.00004 0.00000 0.00451 0.00497 2.02237 A43 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A44 1.91552 -0.00001 0.00000 0.00207 0.00270 1.91822 A45 1.91551 -0.00001 0.00000 0.00209 0.00273 1.91824 A46 1.91531 0.00006 0.00000 -0.00230 -0.00159 1.91372 A47 1.91524 0.00006 0.00000 -0.00169 -0.00098 1.91427 A48 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87726 A49 1.86562 0.00011 0.00000 0.00164 -0.00185 1.86376 A50 1.86561 0.00010 0.00000 0.00175 -0.00166 1.86394 D1 -0.00008 0.00000 0.00000 0.00077 0.00077 0.00068 D2 -2.89501 0.00002 0.00000 -0.00286 -0.00281 -2.89782 D3 2.89494 -0.00002 0.00000 0.00361 0.00356 2.89851 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.58555 0.00000 0.00000 -0.00040 -0.00041 -0.58596 D6 2.98578 0.00000 0.00000 0.00287 0.00281 2.98859 D7 1.14721 -0.00004 0.00000 0.00218 0.00204 1.14925 D8 2.80349 0.00002 0.00000 -0.00326 -0.00322 2.80027 D9 0.09164 0.00001 0.00000 0.00001 0.00000 0.09163 D10 -1.74694 -0.00003 0.00000 -0.00068 -0.00077 -1.74770 D11 0.58587 0.00000 0.00000 -0.00242 -0.00241 0.58346 D12 -2.98597 0.00000 0.00000 -0.00125 -0.00119 -2.98716 D13 -1.14730 0.00004 0.00000 -0.00164 -0.00149 -1.14879 D14 -2.80326 -0.00002 0.00000 0.00124 0.00119 -2.80207 D15 -0.09192 -0.00001 0.00000 0.00240 0.00241 -0.08951 D16 1.74675 0.00003 0.00000 0.00202 0.00212 1.74886 D17 -0.55524 0.00000 0.00000 0.00372 0.00375 -0.55149 D18 1.55209 -0.00001 0.00000 0.00416 0.00416 1.55624 D19 -2.73112 -0.00001 0.00000 0.00387 0.00387 -2.72725 D20 3.00413 -0.00001 0.00000 0.00241 0.00244 3.00657 D21 -1.17173 -0.00002 0.00000 0.00286 0.00286 -1.16888 D22 0.82825 -0.00002 0.00000 0.00256 0.00257 0.83081 D23 1.21642 0.00003 0.00000 -0.00006 0.00000 1.21643 D24 -2.95944 0.00002 0.00000 0.00039 0.00041 -2.95902 D25 -0.95946 0.00002 0.00000 0.00009 0.00012 -0.95934 D26 0.99258 -0.00003 0.00000 0.00265 0.00249 0.99507 D27 -3.04716 0.00001 0.00000 0.00327 0.00333 -3.04383 D28 -1.02200 -0.00005 0.00000 0.00663 0.00721 -1.01478 D29 -1.12931 -0.00001 0.00000 0.00180 0.00169 -1.12762 D30 1.11413 0.00003 0.00000 0.00242 0.00253 1.11666 D31 3.13929 -0.00003 0.00000 0.00578 0.00642 -3.13748 D32 3.10919 0.00000 0.00000 0.00205 0.00182 3.11101 D33 -0.93055 0.00004 0.00000 0.00267 0.00266 -0.92789 D34 1.09461 -0.00002 0.00000 0.00603 0.00654 1.10115 D35 0.00040 0.00000 0.00000 -0.00332 -0.00332 -0.00292 D36 2.09689 -0.00002 0.00000 -0.00323 -0.00325 2.09363 D37 -2.16811 -0.00003 0.00000 -0.00300 -0.00301 -2.17112 D38 -2.09605 0.00002 0.00000 -0.00376 -0.00374 -2.09978 D39 0.00044 0.00000 0.00000 -0.00367 -0.00367 -0.00323 D40 2.01862 0.00000 0.00000 -0.00344 -0.00343 2.01519 D41 2.16891 0.00003 0.00000 -0.00361 -0.00360 2.16531 D42 -2.01779 0.00000 0.00000 -0.00353 -0.00353 -2.02132 D43 0.00039 0.00000 0.00000 -0.00329 -0.00329 -0.00290 D44 0.55456 0.00000 0.00000 0.00195 0.00192 0.55648 D45 -3.00431 0.00001 0.00000 -0.00105 -0.00108 -3.00539 D46 -1.21667 -0.00003 0.00000 0.00223 0.00217 -1.21450 D47 -1.55277 0.00001 0.00000 0.00156 0.00156 -1.55121 D48 1.17154 0.00002 0.00000 -0.00144 -0.00144 1.17011 D49 2.95919 -0.00001 0.00000 0.00184 0.00182 2.96100 D50 2.73046 0.00001 0.00000 0.00165 0.00165 2.73211 D51 -0.82841 0.00002 0.00000 -0.00135 -0.00135 -0.82976 D52 0.95923 -0.00002 0.00000 0.00194 0.00190 0.96113 D53 -0.99287 0.00003 0.00000 -0.00035 -0.00019 -0.99306 D54 3.04686 -0.00001 0.00000 -0.00085 -0.00092 3.04594 D55 1.02169 0.00005 0.00000 -0.00413 -0.00470 1.01699 D56 1.12907 0.00001 0.00000 0.00011 0.00022 1.12928 D57 -1.11439 -0.00003 0.00000 -0.00039 -0.00051 -1.11490 D58 -3.13956 0.00003 0.00000 -0.00366 -0.00429 3.13934 D59 -3.10946 0.00000 0.00000 0.00000 0.00023 -3.10923 D60 0.93027 -0.00004 0.00000 -0.00050 -0.00050 0.92978 D61 -1.09490 0.00001 0.00000 -0.00378 -0.00428 -1.09918 D62 0.00017 0.00000 0.00000 -0.00135 -0.00134 -0.00117 D63 -1.77223 0.00015 0.00000 0.00213 0.00215 -1.77009 D64 1.94839 0.00018 0.00000 -0.01008 -0.00986 1.93853 D65 1.77194 -0.00014 0.00000 0.00046 0.00044 1.77238 D66 -0.00046 0.00000 0.00000 0.00393 0.00393 0.00347 D67 -2.56303 0.00003 0.00000 -0.00827 -0.00807 -2.57110 D68 -1.94794 -0.00018 0.00000 0.00634 0.00611 -1.94183 D69 2.56284 -0.00003 0.00000 0.00981 0.00961 2.57244 D70 0.00027 0.00000 0.00000 -0.00239 -0.00240 -0.00212 D71 -1.97717 -0.00013 0.00000 -0.08210 -0.08194 -2.05910 D72 0.00912 -0.00006 0.00000 -0.08443 -0.08433 -0.07521 D73 2.64590 -0.00005 0.00000 -0.08040 -0.08049 2.56541 D74 1.97702 0.00013 0.00000 0.08346 0.08329 2.06031 D75 -0.00956 0.00007 0.00000 0.08821 0.08810 0.07854 D76 -2.64566 0.00005 0.00000 0.07837 0.07844 -2.56721 D77 2.09945 -0.00019 0.00000 -0.13481 -0.13520 1.96425 D78 -2.06896 -0.00016 0.00000 -0.13579 -0.13537 -2.20433 D79 0.01502 -0.00011 0.00000 -0.13882 -0.13873 -0.12370 D80 -2.09929 0.00019 0.00000 0.13341 0.13379 -1.96550 D81 2.06917 0.00016 0.00000 0.13398 0.13356 2.20272 D82 -0.01486 0.00010 0.00000 0.13740 0.13731 0.12244 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301361 0.001800 NO RMS Displacement 0.039387 0.001200 NO Predicted change in Energy=-9.029370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024048 1.036028 0.072094 2 6 0 -1.025053 2.447324 0.072570 3 6 0 -1.361718 3.108405 -1.094741 4 6 0 -2.382910 2.520760 -2.046957 5 6 0 -2.383076 0.962848 -2.046276 6 6 0 -1.359123 0.375760 -1.096421 7 1 0 -0.552109 0.495482 0.888945 8 1 0 -0.553842 2.987877 0.889860 9 1 0 -1.225704 4.187448 -1.148703 10 1 0 -3.376225 2.881431 -1.746245 11 1 0 -3.375410 0.602523 -1.742062 12 1 0 -1.222853 -0.703242 -1.150821 13 1 0 -2.226379 2.913674 -3.060632 14 1 0 -2.229561 0.569157 -3.060084 15 6 0 0.445388 1.050675 -2.362532 16 6 0 0.447062 2.432975 -2.362174 17 6 0 2.288016 1.739882 -1.255282 18 1 0 0.101278 0.399504 -3.154036 19 1 0 0.102195 3.086579 -3.151217 20 1 0 3.260421 1.740170 -1.775893 21 1 0 2.441702 1.738985 -0.170398 22 8 0 1.537171 2.888071 -1.631021 23 8 0 1.536613 0.593224 -1.633483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411297 0.000000 3 C 2.402139 1.383107 0.000000 4 C 2.922553 2.518246 1.514885 0.000000 5 C 2.517896 2.921883 2.559688 1.557912 0.000000 6 C 1.383349 2.401983 2.732646 2.559820 1.515050 7 H 1.087273 2.167910 3.379030 4.009128 3.490901 8 H 2.167845 1.087290 2.146120 3.491216 4.008458 9 H 3.385626 2.135368 1.088920 2.218973 3.541637 10 H 3.499229 3.004088 2.129369 1.098720 2.181129 11 H 3.001331 3.495762 3.279241 2.181203 1.098684 12 H 2.135440 3.385540 3.814588 3.541607 2.218967 13 H 3.845143 3.387863 2.156453 1.098371 2.204357 14 H 3.388476 3.846020 3.326185 2.204245 1.098348 15 C 2.843740 3.168998 3.017810 3.203125 2.847445 16 C 3.168799 2.845225 2.309605 2.848826 3.204800 17 C 3.636909 3.638694 3.901177 4.801465 4.800891 18 H 3.475548 3.984116 3.703944 3.449136 2.777860 19 H 3.982828 3.474498 2.524403 2.777641 3.450754 20 H 4.718849 4.720399 4.868285 5.703506 5.703191 21 H 3.544626 3.546713 4.146773 5.235412 5.234481 22 O 3.590335 3.108291 2.956298 3.959161 4.387169 23 O 3.108384 3.593110 3.875139 4.387370 3.958660 6 7 8 9 10 6 C 0.000000 7 H 2.146458 0.000000 8 H 3.378897 2.492396 0.000000 9 H 3.814380 4.270404 2.458883 0.000000 10 H 3.281670 4.540111 3.863447 2.586016 0.000000 11 H 2.129245 3.860658 4.536317 4.221966 2.278912 12 H 1.088933 2.459163 4.270400 4.890691 4.223910 13 H 3.324344 4.924428 4.290603 2.505858 1.746653 14 H 2.156626 4.291166 4.925475 4.213448 2.896140 15 C 2.305386 3.446061 3.915260 3.755699 4.282079 16 C 3.016051 3.914332 3.447528 2.710873 3.898461 17 C 3.897139 3.769954 3.772967 4.283476 5.798948 18 H 2.523314 4.096562 4.845818 4.486732 4.498318 19 H 3.702185 4.844048 4.095172 2.642970 3.757052 20 H 4.864512 4.815183 4.817843 5.148577 6.734123 21 H 4.142725 3.410485 3.414259 4.516849 6.134880 22 O 3.871178 4.054602 3.276757 3.091033 4.914751 23 O 2.953137 3.276424 4.058525 4.558931 5.420755 11 12 13 14 15 11 H 0.000000 12 H 2.586134 0.000000 13 H 2.898329 4.211475 0.000000 14 H 1.746787 2.505543 2.344519 0.000000 15 C 3.896706 2.706935 3.331134 2.806028 0.000000 16 C 4.283268 3.753911 2.804675 3.335447 1.382301 17 C 5.796976 4.278548 5.001684 5.003640 2.257495 18 H 3.757957 2.642393 3.427501 2.338892 1.081164 19 H 4.499999 4.485541 2.336742 3.432609 2.210138 20 H 6.732728 5.143998 5.756096 5.758499 2.957018 21 H 6.131922 4.511615 5.614654 5.616003 3.043763 22 O 5.419364 4.554761 4.026009 4.648424 2.259009 23 O 4.913232 3.086818 4.645574 4.027386 1.389801 16 17 18 19 20 16 C 0.000000 17 C 2.257144 0.000000 18 H 2.209439 3.191192 0.000000 19 H 1.081073 3.191547 2.687077 0.000000 20 H 2.956128 1.102999 3.698222 3.698475 0.000000 21 H 3.043698 1.095717 4.021678 4.021764 1.802197 22 O 1.389257 1.422422 3.251820 2.099894 2.075634 23 O 2.258937 1.422134 2.099952 3.252367 2.075398 21 22 23 21 H 0.000000 22 O 2.066881 0.000000 23 O 2.067020 2.294848 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 -0.809696 -0.703484 1.471598 2 6 0 -0.811733 0.707811 1.469628 3 6 0 -1.102028 1.366671 0.288689 4 6 0 -2.083993 0.776630 -0.702510 5 6 0 -2.083067 -0.781278 -0.699179 6 6 0 -1.097407 -1.365970 0.291772 7 1 0 -0.370337 -1.242290 2.307549 8 1 0 -0.373894 1.250101 2.304145 9 1 0 -0.964744 2.445728 0.238357 10 1 0 -3.088773 1.137024 -0.442284 11 1 0 -3.086490 -1.141872 -0.434186 12 1 0 -0.958301 -2.444954 0.244692 13 1 0 -1.887423 1.167968 -1.709800 14 1 0 -1.888941 -1.176546 -1.705383 15 6 0 0.755699 -0.691760 -0.902482 16 6 0 0.756365 0.690540 -0.904414 17 6 0 2.552186 0.000747 0.276227 18 1 0 0.443911 -1.344527 -1.705974 19 1 0 0.442787 1.342550 -1.707702 20 1 0 3.544588 0.000927 -0.205172 21 1 0 2.662464 0.001787 1.366380 22 8 0 1.816106 1.147715 -0.131127 23 8 0 1.817295 -1.147132 -0.129697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399809 0.9975026 0.9284043 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 648.5650283596 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000794 0.000517 -0.000305 Ang= 0.11 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) = -500.490424456 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000101090 -0.000199923 -0.000177032 2 6 -0.000114622 0.000174840 -0.000097579 3 6 0.000020236 0.000065981 0.000097901 4 6 0.000173405 -0.000077185 -0.000063993 5 6 0.000240338 0.000067222 -0.000069266 6 6 -0.000058982 -0.000034736 0.000186126 7 1 0.000139516 0.000005221 -0.000063213 8 1 0.000129011 -0.000003472 -0.000060612 9 1 0.000020342 -0.000009038 -0.000002717 10 1 0.000009503 0.000024376 0.000031965 11 1 0.000002094 -0.000023453 0.000034700 12 1 0.000051767 0.000016361 -0.000022546 13 1 0.000009091 -0.000021859 0.000007038 14 1 0.000007248 0.000021294 0.000004500 15 6 -0.000013204 -0.000044390 -0.000643278 16 6 -0.000233750 0.000039511 -0.000539729 17 6 0.000053454 0.000040442 0.000167462 18 1 -0.000210118 0.000012580 0.000098261 19 1 -0.000178796 -0.000021952 0.000065504 20 1 -0.000222435 0.000007285 -0.000314576 21 1 -0.000089026 -0.000006042 -0.000217581 22 8 0.000263348 0.000453721 0.000786589 23 8 0.000102670 -0.000486781 0.000792077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792077 RMS 0.000215599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486813 RMS 0.000107306 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 -0.00008 0.00023 0.00190 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 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32031 0.32719 0.33947 0.35269 0.35273 Eigenvalues --- 0.35973 0.36064 0.37398 0.38794 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D73 1 -0.56177 -0.56173 -0.17477 0.17477 -0.15245 D76 R17 D11 D5 D17 1 0.15225 0.12434 0.11766 -0.11763 -0.11195 RFO step: Lambda0=5.306898393D-09 Lambda=-4.58803632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05938209 RMS(Int)= 0.03338530 Iteration 2 RMS(Cart)= 0.04528452 RMS(Int)= 0.00469132 Iteration 3 RMS(Cart)= 0.00284731 RMS(Int)= 0.00395090 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00395090 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00395090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00020 0.00000 -0.00037 -0.00134 2.66563 R2 2.61415 -0.00018 0.00000 -0.00334 -0.00379 2.61036 R3 2.05465 0.00001 0.00000 -0.00069 -0.00069 2.05395 R4 2.61369 -0.00013 0.00000 0.00092 0.00045 2.61415 R5 2.05468 0.00001 0.00000 -0.00101 -0.00101 2.05367 R6 2.86272 -0.00009 0.00000 0.00060 0.00152 2.86424 R7 2.05776 -0.00001 0.00000 0.00026 0.00026 2.05802 R8 4.36452 -0.00028 0.00000 -0.05577 -0.05612 4.30840 R9 2.94403 0.00002 0.00000 -0.00048 0.00184 2.94587 R10 2.07628 0.00001 0.00000 -0.00021 -0.00021 2.07607 R11 2.07562 -0.00001 0.00000 0.00003 0.00003 2.07565 R12 2.86303 -0.00011 0.00000 -0.00222 -0.00134 2.86169 R13 2.07621 0.00002 0.00000 0.00046 0.00046 2.07667 R14 2.07558 -0.00001 0.00000 0.00033 0.00033 2.07591 R15 2.05778 -0.00001 0.00000 0.00001 0.00001 2.05779 R16 4.35655 -0.00028 0.00000 0.01467 0.01422 4.37077 R17 2.61217 0.00020 0.00000 0.00173 0.00121 2.61338 R18 2.04310 -0.00001 0.00000 0.00053 0.00053 2.04363 R19 2.62634 0.00039 0.00000 0.00249 0.00239 2.62873 R20 2.04293 0.00000 0.00000 0.00208 0.00208 2.04501 R21 2.62531 0.00049 0.00000 0.01191 0.01255 2.63786 R22 2.08437 -0.00005 0.00000 0.00953 0.00953 2.09390 R23 2.07060 -0.00023 0.00000 -0.00727 -0.00727 2.06334 R24 2.68799 0.00004 0.00000 -0.00770 -0.00807 2.67992 R25 2.68744 0.00010 0.00000 -0.00235 -0.00332 2.68412 A1 2.06850 0.00003 0.00000 0.00212 0.00278 2.07127 A2 2.09118 0.00000 0.00000 -0.00112 -0.00154 2.08964 A3 2.09723 -0.00004 0.00000 -0.00094 -0.00125 2.09599 A4 2.06901 0.00001 0.00000 -0.00231 -0.00170 2.06731 A5 2.09105 0.00001 0.00000 0.00006 -0.00036 2.09069 A6 2.09701 -0.00003 0.00000 0.00079 0.00050 2.09751 A7 2.10502 -0.00001 0.00000 -0.00069 -0.00110 2.10392 A8 2.07722 0.00001 0.00000 -0.00202 -0.00272 2.07450 A9 1.70393 -0.00004 0.00000 -0.00345 -0.00261 1.70131 A10 2.02355 0.00004 0.00000 -0.00157 -0.00047 2.02308 A11 1.64040 -0.00005 0.00000 0.01301 0.01176 1.65216 A12 1.73633 0.00001 0.00000 0.00104 0.00132 1.73764 A13 1.96894 0.00003 0.00000 -0.00024 -0.00055 1.96839 A14 1.88605 -0.00004 0.00000 -0.00036 -0.00028 1.88578 A15 1.92332 0.00000 0.00000 -0.00110 -0.00100 1.92233 A16 1.90503 0.00000 0.00000 0.00149 0.00141 1.90644 A17 1.93707 -0.00001 0.00000 -0.00073 -0.00047 1.93660 A18 1.83796 0.00001 0.00000 0.00108 0.00104 1.83900 A19 1.96894 0.00004 0.00000 -0.00006 -0.00042 1.96852 A20 1.90517 -0.00001 0.00000 0.00012 0.00006 1.90523 A21 1.93694 -0.00001 0.00000 0.00036 0.00063 1.93758 A22 1.88573 -0.00004 0.00000 0.00182 0.00193 1.88766 A23 1.92339 0.00000 0.00000 -0.00115 -0.00104 1.92234 A24 1.83824 0.00002 0.00000 -0.00110 -0.00115 1.83708 A25 2.10404 0.00000 0.00000 0.00708 0.00662 2.11066 A26 2.07697 0.00001 0.00000 0.00045 -0.00037 2.07660 A27 1.70579 -0.00004 0.00000 -0.01951 -0.01867 1.68711 A28 2.02331 0.00003 0.00000 0.00102 0.00212 2.02543 A29 1.64211 -0.00005 0.00000 -0.00062 -0.00188 1.64024 A30 1.73625 -0.00001 0.00000 0.00043 0.00074 1.73699 A31 1.86875 0.00000 0.00000 -0.00807 -0.00772 1.86103 A32 1.54740 -0.00002 0.00000 -0.01395 -0.01430 1.53310 A33 1.80300 -0.00020 0.00000 -0.03256 -0.02819 1.77482 A34 2.21788 -0.00001 0.00000 0.01038 0.01155 2.22943 A35 1.90505 0.00007 0.00000 -0.00220 -0.00981 1.89524 A36 2.02160 0.00005 0.00000 0.02205 0.02538 2.04698 A37 1.86673 0.00001 0.00000 0.01008 0.01024 1.87697 A38 1.54468 -0.00001 0.00000 0.00999 0.00946 1.55414 A39 1.80278 -0.00017 0.00000 -0.02892 -0.02421 1.77857 A40 2.21932 -0.00002 0.00000 -0.00264 -0.00125 2.21808 A41 1.90569 0.00004 0.00000 -0.00852 -0.01533 1.89036 A42 2.02237 0.00006 0.00000 0.01499 0.01870 2.04107 A43 1.92162 0.00022 0.00000 0.00797 0.00765 1.92928 A44 1.91822 -0.00018 0.00000 0.00566 0.01023 1.92844 A45 1.91824 -0.00017 0.00000 0.00557 0.01018 1.92842 A46 1.91372 -0.00014 0.00000 -0.00340 0.00273 1.91645 A47 1.91427 -0.00014 0.00000 -0.00862 -0.00247 1.91180 A48 1.87726 0.00041 0.00000 -0.00760 -0.02947 1.84779 A49 1.86376 -0.00027 0.00000 -0.01809 -0.04374 1.82002 A50 1.86394 -0.00026 0.00000 -0.01978 -0.04693 1.81702 D1 0.00068 -0.00001 0.00000 -0.00733 -0.00732 -0.00664 D2 -2.89782 0.00004 0.00000 -0.00075 -0.00038 -2.89820 D3 2.89851 -0.00005 0.00000 -0.00719 -0.00757 2.89094 D4 0.00000 0.00000 0.00000 -0.00061 -0.00062 -0.00062 D5 -0.58596 0.00010 0.00000 0.01620 0.01619 -0.56977 D6 2.98859 -0.00002 0.00000 -0.00629 -0.00676 2.98182 D7 1.14925 0.00001 0.00000 0.00502 0.00381 1.15306 D8 2.80027 0.00014 0.00000 0.01607 0.01647 2.81674 D9 0.09163 0.00002 0.00000 -0.00641 -0.00648 0.08515 D10 -1.74770 0.00006 0.00000 0.00489 0.00410 -1.74361 D11 0.58346 -0.00009 0.00000 0.00539 0.00544 0.58890 D12 -2.98716 0.00001 0.00000 -0.00626 -0.00579 -2.99295 D13 -1.14879 0.00000 0.00000 -0.00772 -0.00662 -1.15541 D14 -2.80207 -0.00013 0.00000 -0.00132 -0.00166 -2.80373 D15 -0.08951 -0.00003 0.00000 -0.01297 -0.01289 -0.10240 D16 1.74886 -0.00005 0.00000 -0.01443 -0.01372 1.73514 D17 -0.55149 0.00008 0.00000 -0.01356 -0.01333 -0.56483 D18 1.55624 0.00007 0.00000 -0.01209 -0.01211 1.54414 D19 -2.72725 0.00007 0.00000 -0.01159 -0.01155 -2.73880 D20 3.00657 -0.00001 0.00000 -0.00215 -0.00190 3.00467 D21 -1.16888 -0.00002 0.00000 -0.00068 -0.00067 -1.16955 D22 0.83081 -0.00002 0.00000 -0.00017 -0.00011 0.83070 D23 1.21643 0.00000 0.00000 -0.00972 -0.00936 1.20707 D24 -2.95902 -0.00001 0.00000 -0.00825 -0.00813 -2.96715 D25 -0.95934 -0.00001 0.00000 -0.00775 -0.00758 -0.96691 D26 0.99507 -0.00001 0.00000 -0.00238 -0.00364 0.99144 D27 -3.04383 -0.00002 0.00000 0.00061 0.00090 -3.04293 D28 -1.01478 0.00002 0.00000 0.01604 0.02024 -0.99454 D29 -1.12762 0.00002 0.00000 -0.00371 -0.00445 -1.13207 D30 1.11666 0.00000 0.00000 -0.00072 0.00009 1.11675 D31 -3.13748 0.00005 0.00000 0.01471 0.01943 -3.11805 D32 3.11101 0.00000 0.00000 -0.00518 -0.00686 3.10415 D33 -0.92789 -0.00002 0.00000 -0.00219 -0.00233 -0.93022 D34 1.10115 0.00002 0.00000 0.01325 0.01702 1.11817 D35 -0.00292 0.00001 0.00000 0.02119 0.02117 0.01826 D36 2.09363 -0.00003 0.00000 0.02353 0.02338 2.11702 D37 -2.17112 -0.00002 0.00000 0.02247 0.02238 -2.14875 D38 -2.09978 0.00003 0.00000 0.02078 0.02091 -2.07887 D39 -0.00323 0.00000 0.00000 0.02312 0.02312 0.01989 D40 2.01519 0.00001 0.00000 0.02206 0.02212 2.03731 D41 2.16531 0.00002 0.00000 0.01901 0.01909 2.18440 D42 -2.02132 -0.00001 0.00000 0.02134 0.02130 -2.00003 D43 -0.00290 0.00000 0.00000 0.02029 0.02029 0.01740 D44 0.55648 -0.00008 0.00000 -0.02369 -0.02396 0.53252 D45 -3.00539 0.00002 0.00000 -0.00206 -0.00228 -3.00767 D46 -1.21450 -0.00001 0.00000 -0.00171 -0.00202 -1.21652 D47 -1.55121 -0.00007 0.00000 -0.02505 -0.02509 -1.57630 D48 1.17011 0.00003 0.00000 -0.00342 -0.00341 1.16670 D49 2.96100 0.00000 0.00000 -0.00306 -0.00315 2.95785 D50 2.73211 -0.00007 0.00000 -0.02414 -0.02423 2.70788 D51 -0.82976 0.00004 0.00000 -0.00251 -0.00256 -0.83232 D52 0.96113 0.00001 0.00000 -0.00216 -0.00230 0.95883 D53 -0.99306 0.00000 0.00000 -0.01229 -0.01106 -1.00413 D54 3.04594 0.00001 0.00000 -0.01642 -0.01658 3.02936 D55 1.01699 -0.00002 0.00000 -0.03270 -0.03713 0.97986 D56 1.12928 -0.00002 0.00000 -0.00844 -0.00767 1.12161 D57 -1.11490 0.00000 0.00000 -0.01257 -0.01320 -1.12809 D58 3.13934 -0.00003 0.00000 -0.02885 -0.03374 3.10560 D59 -3.10923 0.00001 0.00000 -0.00746 -0.00579 -3.11502 D60 0.92978 0.00002 0.00000 -0.01159 -0.01131 0.91846 D61 -1.09918 -0.00001 0.00000 -0.02787 -0.03186 -1.13104 D62 -0.00117 0.00000 0.00000 0.00854 0.00855 0.00737 D63 -1.77009 0.00001 0.00000 -0.01201 -0.01215 -1.78223 D64 1.93853 -0.00018 0.00000 -0.02384 -0.02143 1.91710 D65 1.77238 -0.00003 0.00000 -0.01200 -0.01180 1.76058 D66 0.00347 -0.00002 0.00000 -0.03255 -0.03249 -0.02902 D67 -2.57110 -0.00021 0.00000 -0.04439 -0.04177 -2.61287 D68 -1.94183 0.00020 0.00000 0.05116 0.04894 -1.89289 D69 2.57244 0.00021 0.00000 0.03062 0.02825 2.60069 D70 -0.00212 0.00003 0.00000 0.01878 0.01897 0.01684 D71 -2.05910 -0.00002 0.00000 -0.22665 -0.22294 -2.28205 D72 -0.07521 -0.00009 0.00000 -0.25245 -0.24851 -0.32372 D73 2.56541 0.00009 0.00000 -0.20034 -0.19852 2.36689 D74 2.06031 0.00000 0.00000 0.21688 0.21360 2.27392 D75 0.07854 0.00005 0.00000 0.22288 0.21935 0.29789 D76 -2.56721 -0.00009 0.00000 0.21784 0.21693 -2.35029 D77 1.96425 -0.00020 0.00000 -0.37030 -0.37315 1.59110 D78 -2.20433 -0.00013 0.00000 -0.35900 -0.35519 -2.55952 D79 -0.12370 -0.00014 0.00000 -0.37571 -0.37354 -0.49725 D80 -1.96550 0.00022 0.00000 0.38137 0.38415 -1.58135 D81 2.20272 0.00015 0.00000 0.37345 0.36966 2.57239 D82 0.12244 0.00015 0.00000 0.38683 0.38457 0.50702 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.690929 0.001800 NO RMS Displacement 0.101631 0.001200 NO Predicted change in Energy=-4.956470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093606 1.032724 0.087039 2 6 0 -1.086018 2.443294 0.087038 3 6 0 -1.378860 3.103857 -1.092601 4 6 0 -2.376247 2.521777 -2.074292 5 6 0 -2.377653 0.962904 -2.080490 6 6 0 -1.400291 0.371532 -1.086369 7 1 0 -0.646644 0.491343 0.916795 8 1 0 -0.634097 2.980759 0.916459 9 1 0 -1.239188 4.182905 -1.139476 10 1 0 -3.376221 2.883443 -1.798255 11 1 0 -3.384255 0.602097 -1.827091 12 1 0 -1.262269 -0.707502 -1.135522 13 1 0 -2.191045 2.918517 -3.081643 14 1 0 -2.175689 0.572779 -3.087348 15 6 0 0.465633 1.050379 -2.272559 16 6 0 0.454030 2.433270 -2.271080 17 6 0 2.343119 1.749193 -1.322608 18 1 0 0.151777 0.386688 -3.066616 19 1 0 0.149515 3.084175 -3.080214 20 1 0 3.116999 1.745720 -2.115614 21 1 0 2.807327 1.751293 -0.334332 22 8 0 1.497796 2.879694 -1.458810 23 8 0 1.497725 0.614701 -1.447920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410590 0.000000 3 C 2.400523 1.383347 0.000000 4 C 2.921266 2.518372 1.515690 0.000000 5 C 2.520284 2.925415 2.560702 1.558887 0.000000 6 C 1.381346 2.401635 2.732416 2.559695 1.514342 7 H 1.086906 2.166023 3.376246 4.007592 3.493205 8 H 2.166547 1.086756 2.146193 3.491467 4.011661 9 H 3.383663 2.134021 1.089060 2.219489 3.542601 10 H 3.491393 2.998849 2.129785 1.098611 2.182949 11 H 3.016024 3.512235 3.289360 2.182283 1.098926 12 H 2.133422 3.384263 3.813383 3.542666 2.219752 13 H 3.847224 3.389316 2.156452 1.098389 2.204893 14 H 3.385142 3.842257 3.319686 2.205698 1.098522 15 C 2.828293 3.148894 3.001870 3.206338 2.851108 16 C 3.149196 2.816482 2.279909 2.838490 3.196362 17 C 3.783056 3.771983 3.967511 4.840903 4.845444 18 H 3.451648 3.963243 3.690879 3.454594 2.775335 19 H 3.973070 3.459589 2.507373 2.776264 3.447581 20 H 4.805126 4.796210 4.806645 5.547948 5.550246 21 H 3.988881 3.976751 4.464141 5.521824 5.527625 22 O 3.537840 3.042398 2.908523 3.938925 4.368029 23 O 3.040697 3.517894 3.820588 4.363135 3.942074 6 7 8 9 10 6 C 0.000000 7 H 2.143597 0.000000 8 H 3.377341 2.489447 0.000000 9 H 3.815146 4.266964 2.457266 0.000000 10 H 3.274260 4.532575 3.859843 2.586408 0.000000 11 H 2.130244 3.877589 4.555048 4.230404 2.281543 12 H 1.088936 2.455246 4.267141 4.890463 4.219348 13 H 3.330697 4.925835 4.291011 2.505339 1.747272 14 H 2.155380 4.286931 4.919893 4.207643 2.905548 15 C 2.312910 3.423691 3.886593 3.742060 4.283098 16 C 3.015429 3.891672 3.412355 2.684909 3.885491 17 C 3.995858 3.941547 3.923518 4.334676 5.850096 18 H 2.516052 4.063987 4.817850 4.478830 4.504364 19 H 3.706176 4.830396 4.074081 2.627198 3.756930 20 H 4.832561 4.993393 4.978906 5.086165 6.599776 21 H 4.491475 3.883645 3.862572 4.789078 6.454541 22 O 3.850778 3.993287 3.193287 3.048181 4.885824 23 O 2.930588 3.194591 3.966508 4.507539 5.387512 11 12 13 14 15 11 H 0.000000 12 H 2.587690 0.000000 13 H 2.891963 4.218771 0.000000 14 H 1.746350 2.506608 2.345795 0.000000 15 C 3.901414 2.714525 3.347012 2.805096 0.000000 16 C 4.275833 3.754947 2.808718 3.323123 1.382941 17 C 5.862862 4.366827 5.002016 4.991783 2.217139 18 H 3.753177 2.631710 3.449521 2.334986 1.081442 19 H 4.496504 4.489073 2.346415 3.422533 2.211009 20 H 6.607376 5.114379 5.521231 5.507505 2.745519 21 H 6.471836 4.821741 5.821842 5.813643 3.119541 22 O 5.399768 4.537670 4.030216 4.633410 2.252541 23 O 4.896698 3.076261 4.645820 4.022867 1.391064 16 17 18 19 20 16 C 0.000000 17 C 2.221761 0.000000 18 H 2.216469 3.114477 0.000000 19 H 1.082175 3.111793 2.697522 0.000000 20 H 2.754687 1.108044 3.397634 3.395272 0.000000 21 H 3.123155 1.091871 4.047155 4.047272 1.808008 22 O 1.395896 1.418153 3.257589 2.118638 2.083052 23 O 2.252574 1.420376 2.117485 3.252746 2.084962 21 22 23 21 H 0.000000 22 O 2.062186 0.000000 23 O 2.060819 2.265020 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 -0.842604 -0.720249 1.455543 2 6 0 -0.828801 0.690203 1.469695 3 6 0 -1.093431 1.363665 0.290684 4 6 0 -2.072148 0.795868 -0.717797 5 6 0 -2.080290 -0.762847 -0.739485 6 6 0 -1.127030 -1.368461 0.269356 7 1 0 -0.415881 -1.271812 2.289240 8 1 0 -0.392361 1.217402 2.313863 9 1 0 -0.948035 2.442466 0.257506 10 1 0 -3.076194 1.159418 -0.459594 11 1 0 -3.093661 -1.121473 -0.511221 12 1 0 -0.992745 -2.447586 0.212460 13 1 0 -1.863695 1.201623 -1.716981 14 1 0 -1.858558 -1.143992 -1.745624 15 6 0 0.766811 -0.686618 -0.869945 16 6 0 0.761273 0.696230 -0.854998 17 6 0 2.626611 -0.005845 0.126749 18 1 0 0.467090 -1.341022 -1.677063 19 1 0 0.477005 1.356450 -1.663951 20 1 0 3.417252 -0.005102 -0.649554 21 1 0 3.069578 -0.015596 1.124680 22 8 0 1.789383 1.129830 -0.016246 23 8 0 1.779099 -1.135136 -0.027826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700575 0.9967647 0.9245961 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 649.6621362532 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005630 0.000946 0.002237 Ang= -0.70 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) = -500.489893913 A.U. after 14 cycles NFock= 14 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 -0.000318080 -0.000033303 0.000732605 2 6 -0.000160049 0.000229800 0.000006281 3 6 -0.000257660 0.000103435 0.000088728 4 6 0.000484567 -0.000411959 -0.000011648 5 6 -0.000089332 0.000497353 0.000000913 6 6 0.000381130 -0.000363394 -0.000612427 7 1 0.000093609 0.000002484 -0.000028587 8 1 0.000184451 -0.000017527 -0.000051410 9 1 0.000016561 -0.000048183 -0.000162975 10 1 0.000075186 -0.000022810 0.000102320 11 1 0.000139642 0.000007320 0.000075674 12 1 -0.000254975 -0.000013275 -0.000015348 13 1 0.000010633 -0.000121438 0.000078525 14 1 0.000047962 0.000127751 0.000107393 15 6 -0.003951337 -0.001571272 -0.000215132 16 6 -0.001426433 0.001643545 -0.000879253 17 6 -0.001610265 -0.000400914 0.003362495 18 1 0.000156872 0.000029222 -0.000180817 19 1 -0.000079145 0.000081084 0.000071004 20 1 -0.002293216 -0.000142475 0.000307256 21 1 -0.000716026 0.000192578 0.000692867 22 8 0.003815344 0.002086678 -0.001667420 23 8 0.005750562 -0.001854701 -0.001801043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005750562 RMS 0.001250912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002969621 RMS 0.000576334 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 0.00022 0.00187 0.00293 0.00413 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02529 0.02832 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07202 0.07502 Eigenvalues --- 0.07548 0.07930 0.08523 0.09186 0.09356 Eigenvalues --- 0.09512 0.09997 0.10655 0.10954 0.11802 Eigenvalues --- 0.11869 0.12542 0.14557 0.18546 0.18959 Eigenvalues --- 0.22665 0.25187 0.25516 0.25888 0.28321 Eigenvalues --- 0.28656 0.29879 0.30408 0.31509 0.31775 Eigenvalues --- 0.31910 0.32732 0.33952 0.35263 0.35270 Eigenvalues --- 0.35972 0.36063 0.36910 0.38791 0.39041 Eigenvalues --- 0.41431 0.41520 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D76 1 0.56281 0.56094 -0.17524 0.17453 -0.15606 D73 R17 D5 D11 D17 1 0.15468 -0.12352 0.11776 -0.11773 0.11203 RFO step: Lambda0=1.064680543D-05 Lambda=-1.78983631D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05537308 RMS(Int)= 0.00370142 Iteration 2 RMS(Cart)= 0.00444797 RMS(Int)= 0.00123088 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00123087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66563 0.00053 0.00000 0.00269 0.00234 2.66797 R2 2.61036 0.00070 0.00000 0.00260 0.00245 2.61281 R3 2.05395 0.00002 0.00000 0.00034 0.00034 2.05429 R4 2.61415 0.00021 0.00000 -0.00086 -0.00104 2.61311 R5 2.05367 0.00003 0.00000 0.00059 0.00059 2.05426 R6 2.86424 -0.00029 0.00000 -0.00239 -0.00208 2.86215 R7 2.05802 -0.00004 0.00000 -0.00032 -0.00032 2.05770 R8 4.30840 -0.00024 0.00000 0.03714 0.03705 4.34545 R9 2.94587 -0.00024 0.00000 -0.00346 -0.00272 2.94315 R10 2.07607 -0.00005 0.00000 0.00022 0.00022 2.07630 R11 2.07565 -0.00011 0.00000 -0.00031 -0.00031 2.07534 R12 2.86169 -0.00010 0.00000 -0.00003 0.00025 2.86194 R13 2.07667 -0.00011 0.00000 -0.00038 -0.00038 2.07629 R14 2.07591 -0.00014 0.00000 -0.00036 -0.00036 2.07555 R15 2.05779 -0.00002 0.00000 -0.00007 -0.00007 2.05772 R16 4.37077 -0.00021 0.00000 -0.01115 -0.01129 4.35947 R17 2.61338 0.00210 0.00000 0.00152 0.00133 2.61470 R18 2.04363 0.00007 0.00000 -0.00026 -0.00026 2.04337 R19 2.62873 0.00297 0.00000 0.00565 0.00556 2.63429 R20 2.04501 0.00002 0.00000 -0.00135 -0.00135 2.04366 R21 2.63786 0.00188 0.00000 -0.00346 -0.00324 2.63462 R22 2.09390 -0.00182 0.00000 -0.00764 -0.00764 2.08626 R23 2.06334 0.00032 0.00000 0.00360 0.00360 2.06694 R24 2.67992 -0.00012 0.00000 0.00522 0.00518 2.68510 R25 2.68412 -0.00071 0.00000 0.00055 0.00026 2.68438 A1 2.07127 -0.00009 0.00000 -0.00198 -0.00176 2.06951 A2 2.08964 0.00006 0.00000 0.00060 0.00046 2.09009 A3 2.09599 0.00002 0.00000 0.00038 0.00028 2.09626 A4 2.06731 0.00010 0.00000 0.00121 0.00141 2.06872 A5 2.09069 -0.00004 0.00000 -0.00049 -0.00062 2.09007 A6 2.09751 -0.00005 0.00000 -0.00053 -0.00062 2.09689 A7 2.10392 -0.00022 0.00000 0.00070 0.00057 2.10449 A8 2.07450 0.00012 0.00000 0.00317 0.00293 2.07743 A9 1.70131 0.00021 0.00000 -0.00111 -0.00082 1.70049 A10 2.02308 0.00012 0.00000 0.00015 0.00049 2.02357 A11 1.65216 -0.00013 0.00000 -0.00602 -0.00642 1.64575 A12 1.73764 -0.00014 0.00000 -0.00245 -0.00237 1.73527 A13 1.96839 0.00033 0.00000 0.00131 0.00123 1.96962 A14 1.88578 -0.00017 0.00000 -0.00106 -0.00103 1.88475 A15 1.92233 -0.00005 0.00000 0.00105 0.00107 1.92340 A16 1.90644 -0.00011 0.00000 -0.00091 -0.00095 1.90550 A17 1.93660 -0.00012 0.00000 -0.00024 -0.00016 1.93645 A18 1.83900 0.00010 0.00000 -0.00032 -0.00033 1.83867 A19 1.96852 0.00020 0.00000 0.00107 0.00096 1.96947 A20 1.90523 -0.00005 0.00000 0.00035 0.00034 1.90556 A21 1.93758 -0.00007 0.00000 -0.00088 -0.00079 1.93678 A22 1.88766 -0.00012 0.00000 -0.00135 -0.00131 1.88635 A23 1.92234 -0.00004 0.00000 -0.00005 -0.00001 1.92233 A24 1.83708 0.00008 0.00000 0.00082 0.00080 1.83788 A25 2.11066 -0.00030 0.00000 -0.00317 -0.00329 2.10737 A26 2.07660 0.00013 0.00000 0.00150 0.00122 2.07782 A27 1.68711 0.00017 0.00000 0.00955 0.00983 1.69694 A28 2.02543 0.00014 0.00000 -0.00242 -0.00206 2.02337 A29 1.64024 -0.00013 0.00000 0.00047 0.00006 1.64029 A30 1.73699 0.00002 0.00000 -0.00012 -0.00002 1.73697 A31 1.86103 -0.00006 0.00000 0.00564 0.00578 1.86681 A32 1.53310 0.00035 0.00000 0.01043 0.01029 1.54339 A33 1.77482 0.00043 0.00000 0.01283 0.01409 1.78890 A34 2.22943 -0.00025 0.00000 -0.00752 -0.00715 2.22228 A35 1.89524 -0.00024 0.00000 0.00849 0.00607 1.90130 A36 2.04698 0.00015 0.00000 -0.01619 -0.01509 2.03189 A37 1.87697 -0.00017 0.00000 -0.00739 -0.00736 1.86961 A38 1.55414 0.00027 0.00000 -0.00554 -0.00577 1.54838 A39 1.77857 0.00008 0.00000 0.00561 0.00713 1.78570 A40 2.21808 -0.00019 0.00000 0.00137 0.00185 2.21993 A41 1.89036 0.00007 0.00000 0.01324 0.01110 1.90146 A42 2.04107 0.00002 0.00000 -0.01097 -0.00985 2.03122 A43 1.92928 0.00122 0.00000 0.00303 0.00287 1.93215 A44 1.92844 -0.00160 0.00000 -0.01546 -0.01382 1.91463 A45 1.92842 -0.00174 0.00000 -0.01620 -0.01454 1.91388 A46 1.91645 -0.00022 0.00000 -0.00382 -0.00223 1.91423 A47 1.91180 -0.00002 0.00000 0.00163 0.00326 1.91506 A48 1.84779 0.00239 0.00000 0.03186 0.02516 1.87295 A49 1.82002 -0.00051 0.00000 0.03576 0.02775 1.84777 A50 1.81702 -0.00058 0.00000 0.03972 0.03103 1.84805 D1 -0.00664 0.00007 0.00000 0.00693 0.00693 0.00030 D2 -2.89820 0.00005 0.00000 0.00617 0.00629 -2.89191 D3 2.89094 0.00003 0.00000 0.00245 0.00233 2.89327 D4 -0.00062 0.00001 0.00000 0.00169 0.00169 0.00107 D5 -0.56977 0.00005 0.00000 -0.00751 -0.00753 -0.57730 D6 2.98182 0.00011 0.00000 0.00437 0.00422 2.98604 D7 1.15306 -0.00006 0.00000 -0.00166 -0.00205 1.15102 D8 2.81674 0.00009 0.00000 -0.00304 -0.00293 2.81382 D9 0.08515 0.00015 0.00000 0.00884 0.00882 0.09397 D10 -1.74361 -0.00002 0.00000 0.00281 0.00255 -1.74105 D11 0.58890 -0.00016 0.00000 -0.00623 -0.00622 0.58269 D12 -2.99295 -0.00008 0.00000 0.00407 0.00422 -2.98873 D13 -1.15541 -0.00008 0.00000 0.00142 0.00177 -1.15364 D14 -2.80373 -0.00014 0.00000 -0.00546 -0.00557 -2.80930 D15 -0.10240 -0.00006 0.00000 0.00484 0.00486 -0.09753 D16 1.73514 -0.00007 0.00000 0.00219 0.00241 1.73756 D17 -0.56483 0.00005 0.00000 0.00622 0.00629 -0.55854 D18 1.54414 0.00000 0.00000 0.00518 0.00517 1.54931 D19 -2.73880 0.00000 0.00000 0.00477 0.00477 -2.73403 D20 3.00467 -0.00002 0.00000 -0.00451 -0.00443 3.00025 D21 -1.16955 -0.00007 0.00000 -0.00555 -0.00555 -1.17509 D22 0.83070 -0.00008 0.00000 -0.00596 -0.00595 0.82475 D23 1.20707 0.00018 0.00000 0.00133 0.00146 1.20853 D24 -2.96715 0.00013 0.00000 0.00029 0.00035 -2.96681 D25 -0.96691 0.00013 0.00000 -0.00012 -0.00005 -0.96697 D26 0.99144 -0.00002 0.00000 0.00215 0.00176 0.99320 D27 -3.04293 -0.00016 0.00000 -0.00027 -0.00014 -3.04307 D28 -0.99454 -0.00007 0.00000 -0.01229 -0.01096 -1.00550 D29 -1.13207 0.00019 0.00000 0.00286 0.00262 -1.12945 D30 1.11675 0.00005 0.00000 0.00044 0.00072 1.11747 D31 -3.11805 0.00014 0.00000 -0.01158 -0.01010 -3.12815 D32 3.10415 0.00013 0.00000 0.00454 0.00399 3.10814 D33 -0.93022 -0.00001 0.00000 0.00211 0.00209 -0.92812 D34 1.11817 0.00008 0.00000 -0.00991 -0.00873 1.10944 D35 0.01826 -0.00003 0.00000 -0.00707 -0.00707 0.01118 D36 2.11702 -0.00009 0.00000 -0.00784 -0.00788 2.10914 D37 -2.14875 -0.00007 0.00000 -0.00714 -0.00716 -2.15591 D38 -2.07887 0.00005 0.00000 -0.00596 -0.00591 -2.08479 D39 0.01989 -0.00001 0.00000 -0.00672 -0.00672 0.01316 D40 2.03731 0.00001 0.00000 -0.00602 -0.00601 2.03130 D41 2.18440 0.00006 0.00000 -0.00489 -0.00486 2.17954 D42 -2.00003 0.00000 0.00000 -0.00566 -0.00567 -2.00570 D43 0.01740 0.00003 0.00000 -0.00496 -0.00495 0.01244 D44 0.53252 -0.00001 0.00000 0.00825 0.00817 0.54069 D45 -3.00767 -0.00006 0.00000 -0.00242 -0.00248 -3.01015 D46 -1.21652 -0.00008 0.00000 -0.00274 -0.00285 -1.21937 D47 -1.57630 0.00001 0.00000 0.00805 0.00804 -1.56825 D48 1.16670 -0.00004 0.00000 -0.00262 -0.00261 1.16409 D49 2.95785 -0.00006 0.00000 -0.00294 -0.00298 2.95487 D50 2.70788 0.00001 0.00000 0.00785 0.00782 2.71570 D51 -0.83232 -0.00005 0.00000 -0.00282 -0.00283 -0.83515 D52 0.95883 -0.00006 0.00000 -0.00315 -0.00320 0.95564 D53 -1.00413 0.00009 0.00000 0.00440 0.00479 -0.99933 D54 3.02936 0.00024 0.00000 0.00761 0.00752 3.03688 D55 0.97986 -0.00002 0.00000 0.02112 0.01966 0.99952 D56 1.12161 -0.00022 0.00000 0.00272 0.00299 1.12460 D57 -1.12809 -0.00007 0.00000 0.00594 0.00572 -1.12237 D58 3.10560 -0.00033 0.00000 0.01945 0.01785 3.12345 D59 -3.11502 -0.00010 0.00000 0.00033 0.00088 -3.11414 D60 0.91846 0.00005 0.00000 0.00354 0.00361 0.92207 D61 -1.13104 -0.00021 0.00000 0.01705 0.01575 -1.11529 D62 0.00737 0.00001 0.00000 -0.00369 -0.00369 0.00368 D63 -1.78223 -0.00011 0.00000 0.00935 0.00937 -1.77286 D64 1.91710 0.00006 0.00000 0.00531 0.00606 1.92316 D65 1.76058 0.00032 0.00000 0.01169 0.01171 1.77229 D66 -0.02902 0.00019 0.00000 0.02472 0.02477 -0.00425 D67 -2.61287 0.00036 0.00000 0.02068 0.02146 -2.59141 D68 -1.89289 -0.00035 0.00000 -0.02454 -0.02518 -1.91807 D69 2.60069 -0.00047 0.00000 -0.01151 -0.01212 2.58857 D70 0.01684 -0.00030 0.00000 -0.01555 -0.01543 0.00141 D71 -2.28205 0.00155 0.00000 0.12164 0.12258 -2.15947 D72 -0.32372 0.00158 0.00000 0.13674 0.13777 -0.18595 D73 2.36689 0.00088 0.00000 0.10674 0.10718 2.47408 D74 2.27392 -0.00130 0.00000 -0.11425 -0.11503 2.15889 D75 0.29789 -0.00118 0.00000 -0.11344 -0.11424 0.18366 D76 -2.35029 -0.00095 0.00000 -0.12048 -0.12047 -2.47076 D77 1.59110 -0.00018 0.00000 0.19089 0.18984 1.78095 D78 -2.55952 0.00014 0.00000 0.18193 0.18297 -2.37655 D79 -0.49725 0.00135 0.00000 0.19976 0.20004 -0.29720 D80 -1.58135 -0.00015 0.00000 -0.20020 -0.19919 -1.78054 D81 2.57239 -0.00053 0.00000 -0.19451 -0.19549 2.37690 D82 0.50702 -0.00159 0.00000 -0.20858 -0.20893 0.29809 Item Value Threshold Converged? Maximum Force 0.002970 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.359575 0.001800 NO RMS Displacement 0.055282 0.001200 NO Predicted change in Energy=-1.180332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056062 1.034640 0.078067 2 6 0 -1.051833 2.446464 0.077523 3 6 0 -1.371951 3.107402 -1.094149 4 6 0 -2.382899 2.521466 -2.057807 5 6 0 -2.381095 0.964029 -2.063302 6 6 0 -1.379618 0.373843 -1.092554 7 1 0 -0.591480 0.494074 0.898862 8 1 0 -0.583144 2.984835 0.897405 9 1 0 -1.232855 4.186064 -1.147257 10 1 0 -3.379046 2.880195 -1.764189 11 1 0 -3.380139 0.600902 -1.785371 12 1 0 -1.244494 -0.705355 -1.145216 13 1 0 -2.217437 2.917904 -3.068527 14 1 0 -2.202148 0.574741 -3.074621 15 6 0 0.452035 1.048202 -2.322283 16 6 0 0.449847 2.431841 -2.323957 17 6 0 2.315322 1.743891 -1.278585 18 1 0 0.123893 0.391054 -3.115821 19 1 0 0.122387 3.084093 -3.122012 20 1 0 3.200285 1.743079 -1.938631 21 1 0 2.617048 1.746621 -0.227250 22 8 0 1.516386 2.887116 -1.550027 23 8 0 1.518833 0.598440 -1.545809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411830 0.000000 3 C 2.402128 1.382798 0.000000 4 C 2.921147 2.517338 1.514587 0.000000 5 C 2.519158 2.923641 2.559624 1.557447 0.000000 6 C 1.382640 2.402557 2.733570 2.559408 1.514472 7 H 1.087085 2.167568 3.377975 4.007666 3.492562 8 H 2.167539 1.087069 2.145583 3.491003 4.010245 9 H 3.385874 2.135196 1.088889 2.218691 3.541060 10 H 3.492310 2.999324 2.128146 1.098730 2.181070 11 H 3.010293 3.506776 3.285293 2.181117 1.098725 12 H 2.135301 3.386173 3.815229 3.541349 2.218464 13 H 3.846625 3.387996 2.156136 1.098224 2.203382 14 H 3.385921 3.842211 3.320523 2.203706 1.098333 15 C 2.834823 3.158453 3.012565 3.205823 2.846187 16 C 3.160641 2.832378 2.299513 2.846633 3.199476 17 C 3.702671 3.697347 3.935628 4.825462 4.824966 18 H 3.465172 3.975486 3.701791 3.455728 2.776880 19 H 3.978631 3.467331 2.519090 2.779485 3.447167 20 H 4.762924 4.758166 4.845604 5.638442 5.636867 21 H 3.753914 3.747447 4.302947 5.380593 5.381911 22 O 3.563684 3.072270 2.932378 3.949172 4.376308 23 O 3.075276 3.557910 3.854286 4.379917 3.951061 6 7 8 9 10 6 C 0.000000 7 H 2.145077 0.000000 8 H 3.378104 2.490775 0.000000 9 H 3.815437 4.269514 2.458804 0.000000 10 H 3.275760 4.533865 3.861619 2.586897 0.000000 11 H 2.129234 3.872098 4.550121 4.227458 2.279391 12 H 1.088898 2.458315 4.269331 4.891433 4.218484 13 H 3.328462 4.925329 4.289989 2.503779 1.747013 14 H 2.155344 4.288278 4.920033 4.206652 2.901283 15 C 2.306934 3.430999 3.897248 3.750429 4.283089 16 C 3.016397 3.902033 3.427834 2.700631 3.895483 17 C 3.945151 3.840940 3.830925 4.309410 5.826905 18 H 2.520803 4.079222 4.830485 4.485322 4.504810 19 H 3.704075 4.835828 4.082075 2.636413 3.761022 20 H 4.854499 4.897843 4.888701 5.123200 6.679152 21 H 4.313538 3.623762 3.610990 4.649628 6.292878 22 O 3.861691 4.020797 3.226066 3.067216 4.900119 23 O 2.942261 3.231212 4.010297 4.538906 5.407708 11 12 13 14 15 11 H 0.000000 12 H 2.584006 0.000000 13 H 2.892553 4.215892 0.000000 14 H 1.746572 2.505664 2.343222 0.000000 15 C 3.895370 2.708995 3.343463 2.799082 0.000000 16 C 4.279159 3.755292 2.811591 3.323461 1.383642 17 C 5.831084 4.323064 5.012794 5.000019 2.246137 18 H 3.753981 2.637779 3.445147 2.333646 1.081306 19 H 4.496725 4.487315 2.346328 3.420900 2.212033 20 H 6.680572 5.136185 5.657614 5.642851 2.860581 21 H 6.301322 4.665442 5.728612 5.718870 3.092610 22 O 5.409077 4.548865 4.030908 4.636697 2.260714 23 O 4.904826 3.081611 4.653847 4.022875 1.394007 16 17 18 19 20 16 C 0.000000 17 C 2.246347 0.000000 18 H 2.213167 3.163537 0.000000 19 H 1.081460 3.162804 2.693047 0.000000 20 H 2.861430 1.104002 3.560609 3.559799 0.000000 21 H 3.092323 1.093778 4.049349 4.048680 1.808039 22 O 1.394183 1.420896 3.258999 2.110253 2.072523 23 O 2.260443 1.420515 2.110403 3.257752 2.071664 21 22 23 21 H 0.000000 22 O 2.064443 0.000000 23 O 2.064702 2.288681 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 -0.820346 -0.709100 1.465837 2 6 0 -0.814862 0.702718 1.468147 3 6 0 -1.100035 1.366188 0.288904 4 6 0 -2.082914 0.783036 -0.705004 5 6 0 -2.082321 -0.774388 -0.713455 6 6 0 -1.110148 -1.367361 0.284989 7 1 0 -0.380416 -1.251665 2.298806 8 1 0 -0.369850 1.239086 2.302409 9 1 0 -0.958497 2.444819 0.241967 10 1 0 -3.086898 1.142137 -0.439917 11 1 0 -3.089377 -1.137109 -0.465529 12 1 0 -0.974493 -2.446582 0.234210 13 1 0 -1.887649 1.181247 -1.709691 14 1 0 -1.874249 -1.161914 -1.719867 15 6 0 0.757238 -0.692372 -0.889405 16 6 0 0.756317 0.691269 -0.888467 17 6 0 2.589853 -0.000418 0.209618 18 1 0 0.451840 -1.347698 -1.693459 19 1 0 0.452884 1.345348 -1.694484 20 1 0 3.493719 -0.000800 -0.424296 21 1 0 2.860740 0.000025 1.269322 22 8 0 1.800192 1.144070 -0.082834 23 8 0 1.800502 -1.144611 -0.082972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524489 0.9972582 0.9259088 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 648.8382051273 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003952 -0.001364 -0.001532 Ang= 0.51 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) = -500.490575782 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.000007001 0.000069211 -0.000159947 2 6 0.000104613 -0.000096824 -0.000077429 3 6 -0.000045912 -0.000064870 0.000135663 4 6 -0.000034724 0.000064835 -0.000006047 5 6 -0.000030430 -0.000076883 -0.000000022 6 6 0.000115244 0.000117371 0.000094447 7 1 -0.000015796 0.000004780 0.000015977 8 1 -0.000008614 -0.000006629 0.000007750 9 1 0.000040140 0.000007254 0.000029926 10 1 -0.000010301 0.000006962 -0.000046162 11 1 -0.000006474 -0.000006369 -0.000000024 12 1 0.000023761 -0.000006279 0.000061938 13 1 0.000023477 0.000021454 -0.000017968 14 1 -0.000018657 -0.000017177 -0.000019392 15 6 0.001029213 0.000363342 0.000433163 16 6 0.000773085 -0.000346478 0.000259506 17 6 -0.000306554 0.000199198 -0.001241144 18 1 -0.000037553 0.000000189 0.000033167 19 1 -0.000110128 0.000016490 0.000082128 20 1 0.000612813 0.000052069 0.000277112 21 1 -0.000240688 -0.000052093 -0.000130006 22 8 -0.000738362 -0.000260602 0.000128634 23 8 -0.001125154 0.000011048 0.000138730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241144 RMS 0.000305729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017037 RMS 0.000154481 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 --- -0.03891 0.00023 0.00189 0.00399 0.00457 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02371 0.02529 0.02833 0.03217 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09437 Eigenvalues --- 0.09533 0.10113 0.10657 0.10960 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18981 Eigenvalues --- 0.23119 0.25512 0.25770 0.25890 0.28657 Eigenvalues --- 0.29145 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31962 0.32746 0.33963 0.35267 0.35272 Eigenvalues --- 0.35973 0.36064 0.37263 0.38792 0.39083 Eigenvalues --- 0.41528 0.41589 0.43840 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D76 1 -0.56292 -0.56085 -0.17449 0.17440 0.15687 D73 R17 D11 D5 D17 1 -0.15613 0.12388 0.11780 -0.11748 -0.11216 RFO step: Lambda0=6.413177776D-07 Lambda=-2.55236259D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00915900 RMS(Int)= 0.00005599 Iteration 2 RMS(Cart)= 0.00006490 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66797 -0.00015 0.00000 -0.00079 -0.00077 2.66721 R2 2.61281 -0.00015 0.00000 0.00115 0.00116 2.61398 R3 2.05429 0.00000 0.00000 -0.00006 -0.00006 2.05424 R4 2.61311 -0.00007 0.00000 -0.00096 -0.00095 2.61216 R5 2.05426 0.00000 0.00000 0.00008 0.00008 2.05435 R6 2.86215 0.00002 0.00000 -0.00059 -0.00060 2.86156 R7 2.05770 0.00001 0.00000 0.00003 0.00003 2.05773 R8 4.34545 -0.00002 0.00000 0.01938 0.01938 4.36483 R9 2.94315 0.00001 0.00000 0.00040 0.00038 2.94353 R10 2.07630 0.00000 0.00000 0.00012 0.00012 2.07642 R11 2.07534 0.00003 0.00000 0.00034 0.00034 2.07568 R12 2.86194 0.00002 0.00000 0.00105 0.00104 2.86298 R13 2.07629 0.00001 0.00000 -0.00013 -0.00013 2.07616 R14 2.07555 0.00002 0.00000 -0.00014 -0.00014 2.07541 R15 2.05772 0.00001 0.00000 0.00009 0.00009 2.05781 R16 4.35947 -0.00004 0.00000 -0.02634 -0.02634 4.33314 R17 2.61470 -0.00032 0.00000 -0.00045 -0.00046 2.61424 R18 2.04337 -0.00001 0.00000 0.00053 0.00053 2.04390 R19 2.63429 -0.00102 0.00000 -0.00045 -0.00045 2.63384 R20 2.04366 -0.00002 0.00000 -0.00049 -0.00049 2.04318 R21 2.63462 -0.00085 0.00000 -0.00528 -0.00528 2.62935 R22 2.08626 0.00033 0.00000 0.00102 0.00102 2.08729 R23 2.06694 -0.00019 0.00000 -0.00047 -0.00047 2.06647 R24 2.68510 -0.00029 0.00000 0.00011 0.00011 2.68522 R25 2.68438 -0.00004 0.00000 -0.00078 -0.00078 2.68361 A1 2.06951 0.00002 0.00000 -0.00166 -0.00168 2.06783 A2 2.09009 -0.00002 0.00000 0.00046 0.00047 2.09057 A3 2.09626 0.00000 0.00000 0.00103 0.00104 2.09730 A4 2.06872 -0.00001 0.00000 0.00129 0.00127 2.06999 A5 2.09007 0.00000 0.00000 -0.00006 -0.00005 2.09002 A6 2.09689 0.00002 0.00000 -0.00064 -0.00063 2.09625 A7 2.10449 0.00006 0.00000 0.00386 0.00381 2.10830 A8 2.07743 -0.00002 0.00000 0.00006 0.00005 2.07748 A9 1.70049 -0.00007 0.00000 -0.00541 -0.00539 1.69510 A10 2.02357 -0.00003 0.00000 0.00055 0.00055 2.02412 A11 1.64575 0.00004 0.00000 -0.00585 -0.00585 1.63990 A12 1.73527 0.00001 0.00000 0.00069 0.00069 1.73597 A13 1.96962 -0.00006 0.00000 -0.00049 -0.00057 1.96904 A14 1.88475 0.00003 0.00000 0.00215 0.00218 1.88693 A15 1.92340 0.00001 0.00000 -0.00090 -0.00087 1.92253 A16 1.90550 0.00002 0.00000 -0.00023 -0.00021 1.90529 A17 1.93645 0.00003 0.00000 0.00056 0.00058 1.93703 A18 1.83867 -0.00002 0.00000 -0.00107 -0.00108 1.83759 A19 1.96947 -0.00004 0.00000 -0.00017 -0.00026 1.96921 A20 1.90556 0.00001 0.00000 0.00025 0.00028 1.90584 A21 1.93678 0.00002 0.00000 -0.00037 -0.00035 1.93643 A22 1.88635 0.00002 0.00000 -0.00140 -0.00138 1.88498 A23 1.92233 0.00001 0.00000 0.00072 0.00075 1.92309 A24 1.83788 -0.00001 0.00000 0.00102 0.00101 1.83889 A25 2.10737 0.00005 0.00000 -0.00373 -0.00381 2.10356 A26 2.07782 -0.00003 0.00000 -0.00121 -0.00122 2.07660 A27 1.69694 -0.00005 0.00000 0.00583 0.00585 1.70279 A28 2.02337 -0.00002 0.00000 -0.00013 -0.00014 2.02323 A29 1.64029 0.00005 0.00000 0.00739 0.00740 1.64769 A30 1.73697 0.00001 0.00000 -0.00095 -0.00094 1.73602 A31 1.86681 0.00000 0.00000 0.00558 0.00555 1.87236 A32 1.54339 0.00002 0.00000 0.00777 0.00781 1.55120 A33 1.78890 -0.00026 0.00000 -0.00251 -0.00249 1.78641 A34 2.22228 -0.00001 0.00000 -0.00454 -0.00459 2.21769 A35 1.90130 0.00019 0.00000 -0.00068 -0.00069 1.90062 A36 2.03189 -0.00007 0.00000 -0.00108 -0.00110 2.03079 A37 1.86961 0.00003 0.00000 -0.00532 -0.00534 1.86427 A38 1.54838 -0.00002 0.00000 -0.00887 -0.00884 1.53954 A39 1.78570 -0.00022 0.00000 -0.00031 -0.00029 1.78540 A40 2.21993 0.00003 0.00000 0.00406 0.00399 2.22391 A41 1.90146 0.00010 0.00000 0.00138 0.00136 1.90282 A42 2.03122 -0.00003 0.00000 0.00280 0.00276 2.03398 A43 1.93215 -0.00020 0.00000 -0.00241 -0.00241 1.92974 A44 1.91463 0.00033 0.00000 0.00361 0.00360 1.91823 A45 1.91388 0.00041 0.00000 0.00428 0.00428 1.91816 A46 1.91423 -0.00024 0.00000 -0.00337 -0.00337 1.91086 A47 1.91506 -0.00032 0.00000 -0.00200 -0.00200 1.91306 A48 1.87295 0.00003 0.00000 -0.00003 -0.00004 1.87291 A49 1.84777 -0.00019 0.00000 -0.00107 -0.00108 1.84669 A50 1.84805 -0.00024 0.00000 -0.00053 -0.00054 1.84751 D1 0.00030 0.00001 0.00000 0.00223 0.00223 0.00253 D2 -2.89191 0.00000 0.00000 -0.00031 -0.00032 -2.89222 D3 2.89327 0.00002 0.00000 0.00162 0.00163 2.89490 D4 0.00107 0.00001 0.00000 -0.00092 -0.00092 0.00015 D5 -0.57730 -0.00001 0.00000 -0.00954 -0.00951 -0.58681 D6 2.98604 -0.00001 0.00000 0.00411 0.00411 2.99016 D7 1.15102 0.00003 0.00000 0.00201 0.00201 1.15302 D8 2.81382 -0.00002 0.00000 -0.00884 -0.00882 2.80499 D9 0.09397 -0.00001 0.00000 0.00481 0.00481 0.09878 D10 -1.74105 0.00002 0.00000 0.00271 0.00270 -1.73836 D11 0.58269 -0.00001 0.00000 -0.00698 -0.00700 0.57568 D12 -2.98873 0.00002 0.00000 0.00488 0.00487 -2.98386 D13 -1.15364 -0.00002 0.00000 0.00241 0.00241 -1.15123 D14 -2.80930 0.00000 0.00000 -0.00434 -0.00436 -2.81366 D15 -0.09753 0.00003 0.00000 0.00751 0.00751 -0.09002 D16 1.73756 -0.00001 0.00000 0.00504 0.00506 1.74261 D17 -0.55854 0.00003 0.00000 0.02003 0.02004 -0.53850 D18 1.54931 0.00003 0.00000 0.02091 0.02091 1.57022 D19 -2.73403 0.00003 0.00000 0.02035 0.02037 -2.71366 D20 3.00025 0.00000 0.00000 0.00867 0.00866 3.00891 D21 -1.17509 0.00000 0.00000 0.00954 0.00953 -1.16556 D22 0.82475 0.00000 0.00000 0.00899 0.00899 0.83374 D23 1.20853 -0.00003 0.00000 0.01081 0.01079 1.21932 D24 -2.96681 -0.00002 0.00000 0.01168 0.01166 -2.95515 D25 -0.96697 -0.00002 0.00000 0.01113 0.01112 -0.95584 D26 0.99320 0.00001 0.00000 0.00800 0.00798 1.00118 D27 -3.04307 0.00004 0.00000 0.00784 0.00785 -3.03522 D28 -1.00550 -0.00001 0.00000 0.00862 0.00862 -0.99687 D29 -1.12945 -0.00005 0.00000 0.00613 0.00612 -1.12333 D30 1.11747 -0.00002 0.00000 0.00596 0.00598 1.12345 D31 -3.12815 -0.00007 0.00000 0.00675 0.00676 -3.12139 D32 3.10814 -0.00003 0.00000 0.00677 0.00675 3.11489 D33 -0.92812 0.00000 0.00000 0.00660 0.00661 -0.92151 D34 1.10944 -0.00005 0.00000 0.00738 0.00739 1.11683 D35 0.01118 -0.00001 0.00000 -0.02577 -0.02576 -0.01458 D36 2.10914 0.00000 0.00000 -0.02748 -0.02748 2.08166 D37 -2.15591 0.00000 0.00000 -0.02631 -0.02629 -2.18220 D38 -2.08479 -0.00002 0.00000 -0.02801 -0.02801 -2.11279 D39 0.01316 -0.00001 0.00000 -0.02972 -0.02972 -0.01656 D40 2.03130 -0.00001 0.00000 -0.02855 -0.02854 2.00277 D41 2.17954 -0.00002 0.00000 -0.02689 -0.02690 2.15263 D42 -2.00570 -0.00002 0.00000 -0.02860 -0.02862 -2.03431 D43 0.01244 -0.00001 0.00000 -0.02743 -0.02743 -0.01499 D44 0.54069 0.00000 0.00000 0.02232 0.02232 0.56300 D45 -3.01015 -0.00001 0.00000 0.00886 0.00887 -3.00128 D46 -1.21937 0.00002 0.00000 0.01157 0.01159 -1.20779 D47 -1.56825 -0.00001 0.00000 0.02307 0.02307 -1.54518 D48 1.16409 -0.00001 0.00000 0.00962 0.00963 1.17372 D49 2.95487 0.00002 0.00000 0.01233 0.01234 2.96722 D50 2.71570 -0.00001 0.00000 0.02225 0.02224 2.73794 D51 -0.83515 -0.00001 0.00000 0.00880 0.00879 -0.82635 D52 0.95564 0.00002 0.00000 0.01151 0.01151 0.96715 D53 -0.99933 -0.00003 0.00000 0.00782 0.00784 -0.99150 D54 3.03688 -0.00003 0.00000 0.00862 0.00860 3.04548 D55 0.99952 0.00006 0.00000 0.00811 0.00811 1.00762 D56 1.12460 0.00002 0.00000 0.00637 0.00638 1.13098 D57 -1.12237 0.00003 0.00000 0.00717 0.00715 -1.11523 D58 3.12345 0.00011 0.00000 0.00665 0.00665 3.13010 D59 -3.11414 0.00001 0.00000 0.00773 0.00775 -3.10639 D60 0.92207 0.00001 0.00000 0.00853 0.00851 0.93059 D61 -1.11529 0.00010 0.00000 0.00802 0.00801 -1.10727 D62 0.00368 0.00001 0.00000 -0.00931 -0.00931 -0.00563 D63 -1.77286 -0.00001 0.00000 0.00513 0.00516 -1.76770 D64 1.92316 -0.00019 0.00000 -0.01158 -0.01158 1.91158 D65 1.77229 0.00003 0.00000 0.00369 0.00365 1.77595 D66 -0.00425 0.00001 0.00000 0.01813 0.01813 0.01387 D67 -2.59141 -0.00017 0.00000 0.00142 0.00138 -2.59003 D68 -1.91807 0.00023 0.00000 -0.00878 -0.00879 -1.92686 D69 2.58857 0.00022 0.00000 0.00566 0.00568 2.59425 D70 0.00141 0.00003 0.00000 -0.01106 -0.01106 -0.00965 D71 -2.15947 -0.00015 0.00000 0.00225 0.00226 -2.15720 D72 -0.18595 -0.00021 0.00000 0.00710 0.00709 -0.17886 D73 2.47408 -0.00002 0.00000 -0.00509 -0.00512 2.46896 D74 2.15889 0.00014 0.00000 0.00468 0.00466 2.16355 D75 0.18366 0.00018 0.00000 0.01028 0.01029 0.19394 D76 -2.47076 0.00000 0.00000 -0.00491 -0.00491 -2.47567 D77 1.78095 0.00039 0.00000 0.00125 0.00125 1.78220 D78 -2.37655 0.00020 0.00000 -0.00159 -0.00160 -2.37814 D79 -0.29720 -0.00030 0.00000 -0.00587 -0.00588 -0.30308 D80 -1.78054 -0.00032 0.00000 -0.00742 -0.00743 -1.78796 D81 2.37690 -0.00014 0.00000 -0.00589 -0.00589 2.37101 D82 0.29809 0.00031 0.00000 -0.00073 -0.00073 0.29736 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.044536 0.001800 NO RMS Displacement 0.009159 0.001200 NO Predicted change in Energy=-1.263833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049747 1.036945 0.076754 2 6 0 -1.054892 2.448361 0.077725 3 6 0 -1.380359 3.109717 -1.091643 4 6 0 -2.381033 2.519941 -2.063152 5 6 0 -2.382288 0.962300 -2.057796 6 6 0 -1.368040 0.377018 -1.096525 7 1 0 -0.582143 0.498163 0.896966 8 1 0 -0.590929 2.988920 0.898915 9 1 0 -1.243812 4.188757 -1.144023 10 1 0 -3.380620 2.882424 -1.786065 11 1 0 -3.377394 0.602867 -1.761804 12 1 0 -1.229378 -0.701770 -1.149390 13 1 0 -2.201685 2.909658 -3.074314 14 1 0 -2.218712 0.566016 -3.068921 15 6 0 0.447556 1.051236 -2.324075 16 6 0 0.453844 2.434617 -2.322484 17 6 0 2.313255 1.736343 -1.279785 18 1 0 0.120613 0.401750 -3.124765 19 1 0 0.123484 3.094045 -3.113065 20 1 0 3.202606 1.739193 -1.934815 21 1 0 2.611126 1.732519 -0.227612 22 8 0 1.515339 2.882433 -1.542321 23 8 0 1.515045 0.594091 -1.553315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411425 0.000000 3 C 2.402257 1.382297 0.000000 4 C 2.924174 2.519351 1.514270 0.000000 5 C 2.517446 2.920754 2.559045 1.557650 0.000000 6 C 1.383256 2.401539 2.732731 2.559813 1.515023 7 H 1.087055 2.167468 3.378155 4.010722 3.490926 8 H 2.167180 1.087114 2.144787 3.492600 4.007279 9 H 3.385539 2.134793 1.088906 2.218787 3.541346 10 H 3.508398 3.011833 2.129537 1.098793 2.181142 11 H 2.997776 3.490520 3.274380 2.181449 1.098654 12 H 2.135141 3.385201 3.814914 3.541284 2.218903 13 H 3.842296 3.385747 2.155361 1.098405 2.204116 14 H 3.388734 3.846958 3.329096 2.203575 1.098259 15 C 2.829505 3.158789 3.016207 3.197826 2.843735 16 C 3.157628 2.835044 2.309768 2.847992 3.206465 17 C 3.693120 3.700570 3.945166 4.823280 4.822091 18 H 3.467410 3.978237 3.703995 3.445575 2.777976 19 H 3.972791 3.462169 2.519510 2.775701 3.454970 20 H 4.756266 4.762303 4.857247 5.639421 5.640011 21 H 3.738777 3.747712 4.309892 5.376885 5.373731 22 O 3.550619 3.069048 2.939360 3.947706 4.375399 23 O 3.071059 3.564153 3.863273 4.375872 3.947060 6 7 8 9 10 6 C 0.000000 7 H 2.146234 0.000000 8 H 3.377531 2.490774 0.000000 9 H 3.814059 4.268950 2.457532 0.000000 10 H 3.286792 4.551355 3.873349 2.585473 0.000000 11 H 2.128639 3.859203 4.531783 4.218108 2.279689 12 H 1.088947 2.458928 4.269000 4.890551 4.228433 13 H 3.319771 4.920294 4.288049 2.505920 1.746486 14 H 2.156318 4.290830 4.925836 4.216624 2.891625 15 C 2.292997 3.426555 3.901376 3.754635 4.277573 16 C 3.009311 3.897177 3.431649 2.710685 3.897613 17 C 3.928522 3.828142 3.840569 4.322672 5.830097 18 H 2.516040 4.083807 4.836294 4.486247 4.494940 19 H 3.697744 4.828754 4.076447 2.635340 3.752926 20 H 4.842423 4.887072 4.897219 5.137738 6.683410 21 H 4.292570 3.603509 3.619498 4.661916 6.296989 22 O 3.845740 4.004285 3.226041 3.078642 4.902023 23 O 2.927108 3.226651 4.022905 4.549773 5.409083 11 12 13 14 15 11 H 0.000000 12 H 2.586716 0.000000 13 H 2.902802 4.206320 0.000000 14 H 1.747128 2.504128 2.343710 0.000000 15 C 3.891969 2.695370 3.321908 2.810555 0.000000 16 C 4.283463 3.747841 2.800490 3.345354 1.383396 17 C 5.822422 4.302516 4.998168 5.010928 2.245160 18 H 3.759543 2.634832 3.418364 2.345750 1.081586 19 H 4.504223 4.482685 2.332790 3.446558 2.213729 20 H 6.679639 5.120321 5.645778 5.661558 2.866202 21 H 6.284284 4.639495 5.714238 5.723731 3.088743 22 O 5.402169 4.531487 4.020449 4.651821 2.259332 23 O 4.896888 3.061743 4.635663 4.029739 1.393767 16 17 18 19 20 16 C 0.000000 17 C 2.243261 0.000000 18 H 2.210711 3.161134 0.000000 19 H 1.081203 3.162177 2.692321 0.000000 20 H 2.861747 1.104544 3.564185 3.564392 0.000000 21 H 3.087927 1.093531 4.045626 4.045732 1.806775 22 O 1.391390 1.420956 3.256251 2.109331 2.075553 23 O 2.259492 1.420104 2.109713 3.258686 2.074768 21 22 23 21 H 0.000000 22 O 2.061919 0.000000 23 O 2.062740 2.288368 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 -0.811204 -0.696779 1.470971 2 6 0 -0.819809 0.714596 1.462766 3 6 0 -1.112847 1.367692 0.280253 4 6 0 -2.083499 0.769168 -0.716050 5 6 0 -2.081118 -0.788406 -0.700770 6 6 0 -1.093743 -1.364942 0.293207 7 1 0 -0.366265 -1.229139 2.307817 8 1 0 -0.381165 1.261549 2.293580 9 1 0 -0.977465 2.446733 0.224951 10 1 0 -3.091577 1.130778 -0.470365 11 1 0 -3.083509 -1.148564 -0.431442 12 1 0 -0.950982 -2.443676 0.251282 13 1 0 -1.875861 1.152952 -1.724063 14 1 0 -1.887335 -1.190646 -1.704176 15 6 0 0.755031 -0.693748 -0.885509 16 6 0 0.757904 0.689627 -0.892584 17 6 0 2.587999 0.002829 0.207996 18 1 0 0.453019 -1.349136 -1.691165 19 1 0 0.448998 1.343177 -1.696606 20 1 0 3.495957 0.003866 -0.420995 21 1 0 2.855251 0.006438 1.268361 22 8 0 1.795243 1.145144 -0.084873 23 8 0 1.800837 -1.143215 -0.081235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532300 0.9985997 0.9270654 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 649.0938108152 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003788 -0.000177 -0.001506 Ang= 0.47 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) = -500.490580760 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000060238 -0.000064303 -0.000145415 2 6 -0.000067465 -0.000028031 0.000156171 3 6 0.000195534 0.000100788 -0.000152733 4 6 -0.000135781 -0.000034302 -0.000013477 5 6 0.000168856 -0.000037552 -0.000011549 6 6 -0.000181177 0.000065032 0.000166423 7 1 0.000053097 0.000010093 -0.000025541 8 1 -0.000010791 0.000004530 -0.000000903 9 1 -0.000080532 0.000016612 0.000054258 10 1 0.000022616 0.000008675 0.000006905 11 1 -0.000014108 0.000000100 -0.000006960 12 1 0.000056883 0.000012185 -0.000028635 13 1 -0.000000223 -0.000010418 0.000013758 14 1 0.000006867 0.000001806 -0.000009804 15 6 0.000369996 -0.000031749 -0.000394349 16 6 -0.000665882 -0.000041014 0.000081030 17 6 0.000124375 0.000108696 0.000177579 18 1 -0.000072534 -0.000021139 0.000058998 19 1 0.000042905 -0.000037889 -0.000080008 20 1 -0.000046339 0.000039679 -0.000032796 21 1 0.000029389 -0.000053872 0.000036090 22 8 0.000474649 -0.000039090 0.000041476 23 8 -0.000330573 0.000031162 0.000109481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665882 RMS 0.000144828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424333 RMS 0.000053893 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 0.00005 0.00268 0.00393 0.00478 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02304 Eigenvalues --- 0.02374 0.02529 0.02835 0.03216 0.03511 Eigenvalues --- 0.03609 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09195 0.09444 Eigenvalues --- 0.09542 0.10140 0.10658 0.10959 0.11803 Eigenvalues --- 0.11868 0.12634 0.14564 0.18599 0.18981 Eigenvalues --- 0.23117 0.25513 0.25781 0.25892 0.28657 Eigenvalues --- 0.29169 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31965 0.32750 0.33967 0.35267 0.35272 Eigenvalues --- 0.35973 0.36065 0.37291 0.38793 0.39088 Eigenvalues --- 0.41532 0.41593 0.43841 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D76 1 -0.56281 -0.56089 -0.17491 0.17415 0.15626 D73 R17 D11 D5 D17 1 -0.15624 0.12382 0.11812 -0.11713 -0.11213 RFO step: Lambda0=1.697942932D-10 Lambda=-1.54620992D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01477142 RMS(Int)= 0.00014149 Iteration 2 RMS(Cart)= 0.00017364 RMS(Int)= 0.00004184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00001 0.00000 0.00010 0.00006 2.66727 R2 2.61398 -0.00010 0.00000 -0.00218 -0.00220 2.61177 R3 2.05424 0.00000 0.00000 0.00019 0.00019 2.05442 R4 2.61216 0.00010 0.00000 0.00218 0.00216 2.61432 R5 2.05435 0.00000 0.00000 -0.00020 -0.00020 2.05415 R6 2.86156 0.00006 0.00000 0.00110 0.00112 2.86267 R7 2.05773 0.00000 0.00000 0.00027 0.00027 2.05800 R8 4.36483 -0.00001 0.00000 -0.02510 -0.02510 4.33973 R9 2.94353 0.00003 0.00000 -0.00001 0.00005 2.94358 R10 2.07642 -0.00002 0.00000 -0.00045 -0.00045 2.07596 R11 2.07568 -0.00002 0.00000 0.00035 0.00035 2.07603 R12 2.86298 -0.00007 0.00000 -0.00120 -0.00118 2.86180 R13 2.07616 0.00001 0.00000 0.00046 0.00046 2.07661 R14 2.07541 0.00001 0.00000 -0.00042 -0.00042 2.07499 R15 2.05781 0.00000 0.00000 -0.00028 -0.00028 2.05754 R16 4.33314 -0.00005 0.00000 0.02415 0.02415 4.35728 R17 2.61424 -0.00005 0.00000 -0.00013 -0.00014 2.61410 R18 2.04390 -0.00001 0.00000 -0.00067 -0.00067 2.04323 R19 2.63384 -0.00007 0.00000 -0.00279 -0.00279 2.63105 R20 2.04318 0.00002 0.00000 0.00064 0.00064 2.04382 R21 2.62935 0.00042 0.00000 0.00487 0.00487 2.63421 R22 2.08729 -0.00002 0.00000 -0.00017 -0.00017 2.08711 R23 2.06647 0.00004 0.00000 0.00028 0.00028 2.06675 R24 2.68522 -0.00004 0.00000 -0.00175 -0.00176 2.68346 R25 2.68361 0.00013 0.00000 0.00211 0.00210 2.68571 A1 2.06783 0.00004 0.00000 0.00104 0.00100 2.06883 A2 2.09057 -0.00002 0.00000 -0.00045 -0.00043 2.09013 A3 2.09730 -0.00002 0.00000 0.00045 0.00047 2.09776 A4 2.06999 -0.00003 0.00000 -0.00106 -0.00111 2.06889 A5 2.09002 0.00002 0.00000 0.00036 0.00037 2.09039 A6 2.09625 0.00000 0.00000 -0.00078 -0.00076 2.09549 A7 2.10830 -0.00002 0.00000 0.00213 0.00208 2.11038 A8 2.07748 -0.00001 0.00000 -0.00193 -0.00196 2.07552 A9 1.69510 -0.00002 0.00000 0.00329 0.00332 1.69842 A10 2.02412 0.00002 0.00000 -0.00266 -0.00260 2.02152 A11 1.63990 -0.00001 0.00000 -0.00212 -0.00218 1.63772 A12 1.73597 0.00006 0.00000 0.00499 0.00500 1.74097 A13 1.96904 -0.00003 0.00000 -0.00087 -0.00103 1.96801 A14 1.88693 0.00000 0.00000 0.00262 0.00267 1.88960 A15 1.92253 0.00000 0.00000 -0.00233 -0.00228 1.92025 A16 1.90529 0.00002 0.00000 0.00116 0.00121 1.90650 A17 1.93703 0.00001 0.00000 -0.00002 0.00002 1.93705 A18 1.83759 0.00000 0.00000 -0.00040 -0.00042 1.83716 A19 1.96921 0.00003 0.00000 0.00067 0.00050 1.96972 A20 1.90584 -0.00002 0.00000 -0.00102 -0.00097 1.90487 A21 1.93643 -0.00001 0.00000 -0.00003 0.00001 1.93644 A22 1.88498 -0.00001 0.00000 -0.00254 -0.00249 1.88248 A23 1.92309 0.00000 0.00000 0.00238 0.00243 1.92552 A24 1.83889 0.00000 0.00000 0.00040 0.00038 1.83927 A25 2.10356 0.00003 0.00000 -0.00194 -0.00199 2.10157 A26 2.07660 -0.00001 0.00000 0.00178 0.00175 2.07835 A27 1.70279 0.00000 0.00000 -0.00400 -0.00396 1.69883 A28 2.02323 0.00000 0.00000 0.00281 0.00288 2.02611 A29 1.64769 -0.00001 0.00000 0.00211 0.00205 1.64973 A30 1.73602 -0.00003 0.00000 -0.00440 -0.00439 1.73164 A31 1.87236 -0.00001 0.00000 -0.00671 -0.00677 1.86559 A32 1.55120 -0.00002 0.00000 -0.00540 -0.00533 1.54586 A33 1.78641 -0.00010 0.00000 -0.00931 -0.00928 1.77714 A34 2.21769 0.00003 0.00000 0.00571 0.00559 2.22328 A35 1.90062 0.00002 0.00000 0.00329 0.00327 1.90388 A36 2.03079 0.00001 0.00000 0.00250 0.00239 2.03318 A37 1.86427 0.00003 0.00000 0.00676 0.00671 1.87098 A38 1.53954 0.00004 0.00000 0.00656 0.00663 1.54617 A39 1.78540 0.00005 0.00000 0.00767 0.00770 1.79310 A40 2.22391 -0.00003 0.00000 -0.00491 -0.00504 2.21887 A41 1.90282 -0.00008 0.00000 -0.00350 -0.00351 1.89931 A42 2.03398 0.00006 0.00000 -0.00251 -0.00261 2.03137 A43 1.92974 0.00002 0.00000 0.00035 0.00035 1.93009 A44 1.91823 -0.00003 0.00000 -0.00077 -0.00076 1.91747 A45 1.91816 0.00000 0.00000 -0.00050 -0.00050 1.91766 A46 1.91086 0.00007 0.00000 0.00276 0.00276 1.91363 A47 1.91306 0.00003 0.00000 -0.00162 -0.00161 1.91145 A48 1.87291 -0.00009 0.00000 -0.00024 -0.00026 1.87266 A49 1.84669 0.00003 0.00000 0.00244 0.00242 1.84911 A50 1.84751 0.00013 0.00000 -0.00020 -0.00019 1.84731 D1 0.00253 -0.00004 0.00000 -0.01739 -0.01739 -0.01486 D2 -2.89222 -0.00002 0.00000 -0.01063 -0.01063 -2.90286 D3 2.89490 -0.00004 0.00000 -0.01267 -0.01267 2.88222 D4 0.00015 -0.00001 0.00000 -0.00592 -0.00592 -0.00577 D5 -0.58681 0.00004 0.00000 0.00498 0.00501 -0.58180 D6 2.99016 -0.00001 0.00000 -0.00258 -0.00257 2.98758 D7 1.15302 0.00004 0.00000 0.00454 0.00452 1.15754 D8 2.80499 0.00004 0.00000 0.00038 0.00040 2.80540 D9 0.09878 -0.00001 0.00000 -0.00718 -0.00718 0.09160 D10 -1.73836 0.00003 0.00000 -0.00007 -0.00009 -1.73845 D11 0.57568 0.00002 0.00000 0.00427 0.00424 0.57992 D12 -2.98386 -0.00001 0.00000 -0.00307 -0.00308 -2.98694 D13 -1.15123 0.00005 0.00000 0.00426 0.00428 -1.14695 D14 -2.81366 -0.00001 0.00000 -0.00235 -0.00238 -2.81604 D15 -0.09002 -0.00003 0.00000 -0.00969 -0.00969 -0.09971 D16 1.74261 0.00002 0.00000 -0.00235 -0.00233 1.74028 D17 -0.53850 0.00000 0.00000 0.02181 0.02181 -0.51670 D18 1.57022 0.00001 0.00000 0.02451 0.02450 1.59472 D19 -2.71366 0.00001 0.00000 0.02426 0.02427 -2.68939 D20 3.00891 0.00002 0.00000 0.02881 0.02880 3.03771 D21 -1.16556 0.00003 0.00000 0.03151 0.03150 -1.13406 D22 0.83374 0.00004 0.00000 0.03126 0.03127 0.86501 D23 1.21932 -0.00004 0.00000 0.02476 0.02475 1.24407 D24 -2.95515 -0.00003 0.00000 0.02746 0.02745 -2.92770 D25 -0.95584 -0.00003 0.00000 0.02721 0.02722 -0.92862 D26 1.00118 -0.00001 0.00000 0.01263 0.01269 1.01387 D27 -3.03522 -0.00002 0.00000 0.01116 0.01116 -3.02406 D28 -0.99687 0.00005 0.00000 0.01066 0.01066 -0.98622 D29 -1.12333 0.00002 0.00000 0.01034 0.01045 -1.11288 D30 1.12345 0.00001 0.00000 0.00886 0.00893 1.13238 D31 -3.12139 0.00008 0.00000 0.00837 0.00842 -3.11297 D32 3.11489 0.00000 0.00000 0.01273 0.01280 3.12769 D33 -0.92151 -0.00002 0.00000 0.01126 0.01127 -0.91024 D34 1.11683 0.00005 0.00000 0.01076 0.01077 1.12760 D35 -0.01458 0.00002 0.00000 -0.03161 -0.03161 -0.04619 D36 2.08166 0.00001 0.00000 -0.03509 -0.03510 2.04655 D37 -2.18220 0.00001 0.00000 -0.03522 -0.03521 -2.21741 D38 -2.11279 0.00002 0.00000 -0.03516 -0.03515 -2.14795 D39 -0.01656 0.00001 0.00000 -0.03864 -0.03864 -0.05520 D40 2.00277 0.00001 0.00000 -0.03877 -0.03875 1.96402 D41 2.15263 0.00001 0.00000 -0.03535 -0.03537 2.11727 D42 -2.03431 0.00000 0.00000 -0.03883 -0.03886 -2.07317 D43 -0.01499 -0.00001 0.00000 -0.03896 -0.03896 -0.05395 D44 0.56300 -0.00003 0.00000 0.02119 0.02119 0.58419 D45 -3.00128 0.00002 0.00000 0.02833 0.02833 -2.97295 D46 -1.20779 -0.00002 0.00000 0.02498 0.02499 -1.18280 D47 -1.54518 -0.00002 0.00000 0.02378 0.02379 -1.52139 D48 1.17372 0.00003 0.00000 0.03092 0.03094 1.20465 D49 2.96722 -0.00001 0.00000 0.02758 0.02759 2.99480 D50 2.73794 -0.00002 0.00000 0.02346 0.02345 2.76138 D51 -0.82635 0.00003 0.00000 0.03060 0.03059 -0.79576 D52 0.96715 -0.00001 0.00000 0.02725 0.02724 0.99439 D53 -0.99150 0.00000 0.00000 0.01240 0.01233 -0.97916 D54 3.04548 -0.00003 0.00000 0.00985 0.00985 3.05533 D55 1.00762 -0.00003 0.00000 0.00938 0.00939 1.01701 D56 1.13098 0.00003 0.00000 0.01015 0.01003 1.14101 D57 -1.11523 0.00000 0.00000 0.00760 0.00754 -1.10769 D58 3.13010 0.00000 0.00000 0.00713 0.00708 3.13718 D59 -3.10639 0.00002 0.00000 0.01276 0.01269 -3.09370 D60 0.93059 0.00000 0.00000 0.01022 0.01020 0.94079 D61 -1.10727 -0.00001 0.00000 0.00974 0.00975 -1.09753 D62 -0.00563 -0.00001 0.00000 -0.01468 -0.01467 -0.02030 D63 -1.76770 -0.00007 0.00000 -0.02690 -0.02683 -1.79453 D64 1.91158 0.00002 0.00000 -0.00422 -0.00421 1.90737 D65 1.77595 -0.00003 0.00000 -0.02482 -0.02488 1.75106 D66 0.01387 -0.00009 0.00000 -0.03704 -0.03704 -0.02317 D67 -2.59003 0.00000 0.00000 -0.01436 -0.01442 -2.60445 D68 -1.92686 0.00010 0.00000 -0.00225 -0.00226 -1.92912 D69 2.59425 0.00004 0.00000 -0.01447 -0.01442 2.57983 D70 -0.00965 0.00013 0.00000 0.00821 0.00820 -0.00145 D71 -2.15720 -0.00004 0.00000 0.00723 0.00726 -2.14994 D72 -0.17886 -0.00009 0.00000 -0.00340 -0.00342 -0.18229 D73 2.46896 0.00003 0.00000 0.01757 0.01755 2.48651 D74 2.16355 -0.00009 0.00000 0.00071 0.00067 2.16423 D75 0.19394 -0.00011 0.00000 -0.00913 -0.00912 0.18482 D76 -2.47567 0.00000 0.00000 0.01156 0.01157 -2.46410 D77 1.78220 0.00001 0.00000 0.00580 0.00580 1.78800 D78 -2.37814 0.00006 0.00000 0.00753 0.00753 -2.37061 D79 -0.30308 0.00008 0.00000 0.00698 0.00698 -0.29610 D80 -1.78796 0.00010 0.00000 -0.00108 -0.00107 -1.78904 D81 2.37101 0.00007 0.00000 -0.00015 -0.00015 2.37086 D82 0.29736 0.00002 0.00000 -0.00242 -0.00242 0.29494 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.068831 0.001800 NO RMS Displacement 0.014768 0.001200 NO Predicted change in Energy=-7.993302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042698 1.035380 0.074865 2 6 0 -1.058245 2.446749 0.077871 3 6 0 -1.380212 3.106679 -1.094622 4 6 0 -2.373119 2.514564 -2.073570 5 6 0 -2.390545 0.957224 -2.046403 6 6 0 -1.367208 0.374025 -1.094527 7 1 0 -0.566760 0.499288 0.892172 8 1 0 -0.599056 2.989818 0.899945 9 1 0 -1.253554 4.187273 -1.142565 10 1 0 -3.373202 2.892145 -1.820422 11 1 0 -3.383720 0.613536 -1.725380 12 1 0 -1.219221 -0.703148 -1.151846 13 1 0 -2.170877 2.888136 -3.086703 14 1 0 -2.251690 0.545387 -3.054767 15 6 0 0.449443 1.062927 -2.336215 16 6 0 0.450254 2.446069 -2.313978 17 6 0 2.311582 1.733482 -1.277183 18 1 0 0.111982 0.419433 -3.136899 19 1 0 0.130794 3.111920 -3.104118 20 1 0 3.203285 1.744097 -1.928773 21 1 0 2.605212 1.713237 -0.223855 22 8 0 1.516279 2.882630 -1.529030 23 8 0 1.513112 0.594691 -1.569507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411458 0.000000 3 C 2.402477 1.383441 0.000000 4 C 2.928102 2.522338 1.514862 0.000000 5 C 2.514474 2.916547 2.558675 1.557674 0.000000 6 C 1.382091 2.401283 2.732685 2.559744 1.514400 7 H 1.087153 2.167314 3.377505 4.014959 3.488713 8 H 2.167350 1.087007 2.145264 3.494991 4.002729 9 H 3.385414 2.134721 1.089047 2.217691 3.541594 10 H 3.531422 3.026700 2.131858 1.098553 2.181881 11 H 2.983156 3.467018 3.260009 2.180930 1.098897 12 H 2.135055 3.385258 3.813656 3.540441 2.220150 13 H 3.834189 3.383385 2.154367 1.098588 2.204291 14 H 3.390627 3.853947 3.340937 2.203440 1.098038 15 C 2.835586 3.164791 3.010999 3.184822 2.856694 16 C 3.150479 2.827810 2.296484 2.834417 3.218446 17 C 3.683283 3.701440 3.943138 4.815677 4.827450 18 H 3.468156 3.976706 3.690370 3.419937 2.782273 19 H 3.974297 3.461404 2.514207 2.772804 3.481182 20 H 4.748180 4.762455 4.853955 5.631240 5.650128 21 H 3.722361 3.748333 4.310860 5.370973 5.371296 22 O 3.540222 3.065990 2.937442 3.944542 4.386130 23 O 3.070883 3.571533 3.860948 4.363803 3.949354 6 7 8 9 10 6 C 0.000000 7 H 2.145549 0.000000 8 H 3.377921 2.490752 0.000000 9 H 3.815244 4.267678 2.456444 0.000000 10 H 3.300282 4.578214 3.886621 2.574831 0.000000 11 H 2.126420 3.847063 4.504820 4.201056 2.280614 12 H 1.088801 2.459587 4.269948 4.890550 4.244144 13 H 3.306872 4.910319 4.286528 2.511754 1.746159 14 H 2.157363 4.291787 4.934186 4.232744 2.879005 15 C 2.305775 3.431157 3.909603 3.753204 4.269040 16 C 3.013900 3.886344 3.424327 2.703139 3.880901 17 C 3.926192 3.809749 3.845787 4.330059 5.827039 18 H 2.522172 4.086622 4.838240 4.476458 4.471457 19 H 3.711945 4.825221 4.071868 2.630682 3.738203 20 H 4.843808 4.870372 4.900129 5.143019 6.676821 21 H 4.281551 3.574996 3.627660 4.674929 6.299229 22 O 3.846607 3.985171 3.222740 3.086005 4.898165 23 O 2.927549 3.224101 4.036840 4.554488 5.405304 11 12 13 14 15 11 H 0.000000 12 H 2.597625 0.000000 13 H 2.915132 4.188871 0.000000 14 H 1.747400 2.499188 2.344360 0.000000 15 C 3.907456 2.702997 3.280351 2.842584 0.000000 16 C 4.289985 3.749035 2.768186 3.385537 1.383321 17 C 5.821651 4.291789 4.969912 5.039328 2.244717 18 H 3.774917 2.640592 3.362806 2.368450 1.081231 19 H 4.527101 4.493178 2.312590 3.502250 2.211241 20 H 6.686417 5.113823 5.615269 5.697501 2.865946 21 H 6.271461 4.618049 5.690985 5.741727 3.087443 22 O 5.403455 4.525818 4.002686 4.689154 2.258540 23 O 4.899348 3.053599 4.597124 4.047488 1.392292 16 17 18 19 20 16 C 0.000000 17 C 2.246613 0.000000 18 H 2.213341 3.165993 0.000000 19 H 1.081542 3.161269 2.692753 0.000000 20 H 2.867112 1.104453 3.573578 3.562665 0.000000 21 H 3.090227 1.093676 4.046721 4.046601 1.807039 22 O 1.393965 1.420026 3.259545 2.110224 2.074136 23 O 2.260864 1.421216 2.109644 3.256114 2.075306 21 22 23 21 H 0.000000 22 O 2.063186 0.000000 23 O 2.062670 2.288299 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 -0.805138 -0.695425 1.470568 2 6 0 -0.820946 0.715924 1.462990 3 6 0 -1.109335 1.367315 0.277060 4 6 0 -2.073765 0.767858 -0.725603 5 6 0 -2.091761 -0.789252 -0.687759 6 6 0 -1.095989 -1.365264 0.297156 7 1 0 -0.352700 -1.225479 2.304981 8 1 0 -0.385524 1.265032 2.293937 9 1 0 -0.981497 2.447579 0.224997 10 1 0 -3.080726 1.146913 -0.503875 11 1 0 -3.093666 -1.130958 -0.392808 12 1 0 -0.946286 -2.442771 0.251831 13 1 0 -1.842680 1.134218 -1.735195 14 1 0 -1.924073 -1.208269 -1.688756 15 6 0 0.755341 -0.684684 -0.896992 16 6 0 0.755337 0.698581 -0.884676 17 6 0 2.586346 -0.005925 0.210014 18 1 0 0.440998 -1.334021 -1.702356 19 1 0 0.458519 1.358639 -1.688391 20 1 0 3.496317 0.000311 -0.415870 21 1 0 2.849735 -0.018513 1.271426 22 8 0 1.798423 1.141120 -0.072721 23 8 0 1.796707 -1.147051 -0.096836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530932 0.9991293 0.9276192 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 649.1397106253 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000575 -0.000280 0.000838 Ang= -0.12 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) = -500.490558917 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000091224 0.000106418 0.000359469 2 6 -0.000029777 0.000088000 -0.000382741 3 6 -0.000125339 -0.000023652 0.000338973 4 6 0.000161450 -0.000088801 -0.000026825 5 6 -0.000194401 0.000051567 0.000030442 6 6 0.000067373 -0.000097251 -0.000329218 7 1 -0.000012426 0.000019597 -0.000011178 8 1 -0.000021038 0.000021035 0.000033353 9 1 0.000145725 -0.000033201 -0.000075556 10 1 -0.000021494 -0.000046067 0.000135135 11 1 -0.000007084 -0.000004128 -0.000122670 12 1 -0.000128101 -0.000035142 0.000067693 13 1 -0.000116683 0.000001676 -0.000008173 14 1 0.000119119 0.000021156 -0.000020350 15 6 -0.000574619 -0.000044262 0.000392486 16 6 0.001096770 0.000008193 -0.000081784 17 6 -0.000145621 -0.000291011 -0.000259140 18 1 0.000181317 0.000045630 -0.000103787 19 1 -0.000150369 0.000042531 0.000118842 20 1 0.000057518 -0.000100465 0.000040238 21 1 -0.000031960 0.000113313 -0.000033827 22 8 -0.000681744 0.000136266 -0.000030899 23 8 0.000320158 0.000108597 -0.000030483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096770 RMS 0.000219813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566940 RMS 0.000078789 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00017 0.00089 0.00322 0.00466 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02303 Eigenvalues --- 0.02377 0.02529 0.02835 0.03216 0.03521 Eigenvalues --- 0.03612 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07200 0.07503 Eigenvalues --- 0.07546 0.07942 0.08524 0.09187 0.09454 Eigenvalues --- 0.09539 0.10096 0.10657 0.10963 0.11802 Eigenvalues --- 0.11867 0.12637 0.14564 0.18595 0.18978 Eigenvalues --- 0.23125 0.25512 0.25767 0.25887 0.28654 Eigenvalues --- 0.29198 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31963 0.32737 0.33958 0.35267 0.35272 Eigenvalues --- 0.35973 0.36064 0.37234 0.38793 0.39078 Eigenvalues --- 0.41537 0.41589 0.43840 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D76 1 -0.56220 -0.56100 0.17540 -0.17483 0.15397 D73 R17 D11 D5 D17 1 -0.15378 0.12385 0.11835 -0.11708 -0.11268 RFO step: Lambda0=2.903095531D-08 Lambda=-1.83328659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06330040 RMS(Int)= 0.00237302 Iteration 2 RMS(Cart)= 0.00305966 RMS(Int)= 0.00065709 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00065708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66727 0.00000 0.00000 0.00007 0.00048 2.66775 R2 2.61177 0.00029 0.00000 -0.00300 -0.00279 2.60899 R3 2.05442 -0.00002 0.00000 0.00049 0.00049 2.05491 R4 2.61432 -0.00027 0.00000 0.00302 0.00319 2.61752 R5 2.05415 0.00003 0.00000 -0.00011 -0.00011 2.05404 R6 2.86267 0.00001 0.00000 0.00131 0.00124 2.86391 R7 2.05800 -0.00001 0.00000 -0.00018 -0.00018 2.05782 R8 4.33973 0.00005 0.00000 -0.05754 -0.05765 4.28208 R9 2.94358 -0.00009 0.00000 0.00063 0.00044 2.94402 R10 2.07596 0.00004 0.00000 -0.00017 -0.00017 2.07580 R11 2.07603 -0.00001 0.00000 -0.00123 -0.00123 2.07480 R12 2.86180 0.00004 0.00000 -0.00150 -0.00157 2.86023 R13 2.07661 -0.00003 0.00000 0.00011 0.00011 2.07672 R14 2.07499 0.00002 0.00000 0.00130 0.00130 2.07629 R15 2.05754 0.00001 0.00000 0.00016 0.00016 2.05769 R16 4.35728 0.00002 0.00000 0.06956 0.06952 4.42681 R17 2.61410 0.00004 0.00000 -0.00047 -0.00108 2.61302 R18 2.04323 -0.00001 0.00000 -0.00132 -0.00132 2.04191 R19 2.63105 0.00002 0.00000 -0.01125 -0.01119 2.61986 R20 2.04382 -0.00002 0.00000 0.00069 0.00069 2.04451 R21 2.63421 -0.00057 0.00000 0.00675 0.00645 2.64066 R22 2.08711 0.00002 0.00000 -0.00156 -0.00156 2.08555 R23 2.06675 -0.00004 0.00000 0.00125 0.00125 2.06799 R24 2.68346 0.00014 0.00000 -0.00408 -0.00391 2.67955 R25 2.68571 -0.00024 0.00000 0.00709 0.00753 2.69324 A1 2.06883 -0.00009 0.00000 0.00580 0.00513 2.07397 A2 2.09013 0.00004 0.00000 -0.00085 -0.00051 2.08963 A3 2.09776 0.00006 0.00000 -0.00469 -0.00437 2.09340 A4 2.06889 0.00009 0.00000 -0.00531 -0.00602 2.06287 A5 2.09039 -0.00004 0.00000 0.00114 0.00150 2.09189 A6 2.09549 -0.00004 0.00000 0.00473 0.00507 2.10056 A7 2.11038 0.00000 0.00000 -0.01755 -0.01899 2.09139 A8 2.07552 0.00000 0.00000 0.00042 0.00048 2.07600 A9 1.69842 0.00001 0.00000 0.02317 0.02356 1.72198 A10 2.02152 0.00002 0.00000 0.00172 0.00232 2.02384 A11 1.63772 0.00002 0.00000 0.02636 0.02601 1.66373 A12 1.74097 -0.00006 0.00000 -0.01318 -0.01291 1.72806 A13 1.96801 0.00009 0.00000 0.00245 -0.00105 1.96696 A14 1.88960 -0.00004 0.00000 -0.00948 -0.00848 1.88112 A15 1.92025 0.00000 0.00000 0.00495 0.00612 1.92637 A16 1.90650 -0.00004 0.00000 -0.00094 0.00017 1.90667 A17 1.93705 -0.00005 0.00000 -0.00174 -0.00079 1.93626 A18 1.83716 0.00002 0.00000 0.00459 0.00407 1.84123 A19 1.96972 -0.00007 0.00000 0.00132 -0.00208 1.96763 A20 1.90487 0.00000 0.00000 0.00000 0.00113 1.90600 A21 1.93644 0.00002 0.00000 0.00142 0.00231 1.93875 A22 1.88248 0.00005 0.00000 0.00784 0.00886 1.89134 A23 1.92552 0.00000 0.00000 -0.00595 -0.00486 1.92065 A24 1.83927 -0.00001 0.00000 -0.00477 -0.00528 1.83399 A25 2.10157 -0.00002 0.00000 0.01796 0.01655 2.11812 A26 2.07835 0.00002 0.00000 0.00029 0.00038 2.07873 A27 1.69883 -0.00005 0.00000 -0.01549 -0.01507 1.68376 A28 2.02611 -0.00001 0.00000 -0.00356 -0.00296 2.02315 A29 1.64973 0.00004 0.00000 -0.03015 -0.03056 1.61917 A30 1.73164 0.00005 0.00000 0.01079 0.01102 1.74266 A31 1.86559 0.00004 0.00000 -0.01651 -0.01790 1.84769 A32 1.54586 0.00003 0.00000 -0.03262 -0.03198 1.51388 A33 1.77714 0.00007 0.00000 0.02536 0.02637 1.80351 A34 2.22328 -0.00003 0.00000 0.00885 0.00825 2.23153 A35 1.90388 -0.00005 0.00000 0.00534 0.00515 1.90903 A36 2.03318 0.00000 0.00000 0.00067 0.00096 2.03414 A37 1.87098 -0.00005 0.00000 0.01716 0.01596 1.88694 A38 1.54617 -0.00003 0.00000 0.02760 0.02815 1.57432 A39 1.79310 -0.00010 0.00000 -0.00753 -0.00655 1.78655 A40 2.21887 0.00001 0.00000 -0.01078 -0.01125 2.20762 A41 1.89931 0.00014 0.00000 -0.00015 -0.00072 1.89859 A42 2.03137 -0.00006 0.00000 -0.01143 -0.01134 2.02003 A43 1.93009 -0.00002 0.00000 -0.00239 -0.00241 1.92768 A44 1.91747 0.00009 0.00000 -0.00208 -0.00182 1.91565 A45 1.91766 -0.00004 0.00000 -0.00094 -0.00063 1.91704 A46 1.91363 -0.00014 0.00000 0.00602 0.00620 1.91983 A47 1.91145 0.00001 0.00000 -0.00569 -0.00558 1.90587 A48 1.87266 0.00011 0.00000 0.00531 0.00442 1.87707 A49 1.84911 -0.00010 0.00000 0.01050 0.00840 1.85751 A50 1.84731 -0.00012 0.00000 0.00691 0.00567 1.85298 D1 -0.01486 0.00002 0.00000 0.02110 0.02108 0.00622 D2 -2.90286 -0.00001 0.00000 0.01798 0.01792 -2.88493 D3 2.88222 0.00002 0.00000 0.02162 0.02166 2.90388 D4 -0.00577 -0.00001 0.00000 0.01850 0.01850 0.01273 D5 -0.58180 -0.00002 0.00000 0.02244 0.02302 -0.55878 D6 2.98758 0.00002 0.00000 -0.01529 -0.01515 2.97244 D7 1.15754 -0.00001 0.00000 -0.01864 -0.01905 1.13849 D8 2.80540 -0.00001 0.00000 0.02136 0.02188 2.82728 D9 0.09160 0.00003 0.00000 -0.01637 -0.01629 0.07531 D10 -1.73845 0.00000 0.00000 -0.01971 -0.02020 -1.75864 D11 0.57992 -0.00002 0.00000 0.02691 0.02628 0.60620 D12 -2.98694 0.00002 0.00000 -0.01365 -0.01379 -3.00073 D13 -1.14695 -0.00005 0.00000 -0.01496 -0.01447 -1.16142 D14 -2.81604 0.00001 0.00000 0.02950 0.02891 -2.78713 D15 -0.09971 0.00005 0.00000 -0.01107 -0.01116 -0.11087 D16 1.74028 -0.00002 0.00000 -0.01238 -0.01184 1.72844 D17 -0.51670 -0.00002 0.00000 -0.12127 -0.12114 -0.63784 D18 1.59472 -0.00004 0.00000 -0.12741 -0.12737 1.46735 D19 -2.68939 -0.00003 0.00000 -0.12455 -0.12400 -2.81339 D20 3.03771 -0.00006 0.00000 -0.08178 -0.08201 2.95570 D21 -1.13406 -0.00007 0.00000 -0.08791 -0.08823 -1.22229 D22 0.86501 -0.00006 0.00000 -0.08505 -0.08486 0.78015 D23 1.24407 0.00000 0.00000 -0.08073 -0.08130 1.16277 D24 -2.92770 -0.00001 0.00000 -0.08687 -0.08752 -3.01522 D25 -0.92862 0.00000 0.00000 -0.08401 -0.08416 -1.01278 D26 1.01387 0.00004 0.00000 -0.06419 -0.06455 0.94932 D27 -3.02406 0.00002 0.00000 -0.06162 -0.06156 -3.08562 D28 -0.98622 -0.00005 0.00000 -0.06738 -0.06703 -1.05324 D29 -1.11288 0.00004 0.00000 -0.05504 -0.05487 -1.16775 D30 1.13238 0.00002 0.00000 -0.05247 -0.05188 1.08049 D31 -3.11297 -0.00005 0.00000 -0.05823 -0.05735 3.11286 D32 3.12769 0.00002 0.00000 -0.06065 -0.06090 3.06679 D33 -0.91024 0.00001 0.00000 -0.05808 -0.05791 -0.96815 D34 1.12760 -0.00007 0.00000 -0.06384 -0.06338 1.06422 D35 -0.04619 0.00001 0.00000 0.15450 0.15441 0.10822 D36 2.04655 0.00004 0.00000 0.16524 0.16504 2.21159 D37 -2.21741 0.00004 0.00000 0.16026 0.16061 -2.05680 D38 -2.14795 0.00003 0.00000 0.16554 0.16568 -1.98227 D39 -0.05520 0.00005 0.00000 0.17628 0.17630 0.12110 D40 1.96402 0.00005 0.00000 0.17130 0.17187 2.13590 D41 2.11727 0.00005 0.00000 0.16151 0.16108 2.27835 D42 -2.07317 0.00007 0.00000 0.17225 0.17171 -1.90146 D43 -0.05395 0.00007 0.00000 0.16728 0.16728 0.11333 D44 0.58419 -0.00002 0.00000 -0.11775 -0.11773 0.46647 D45 -2.97295 -0.00006 0.00000 -0.08040 -0.08011 -3.05306 D46 -1.18280 0.00001 0.00000 -0.08455 -0.08391 -1.26671 D47 -1.52139 -0.00002 0.00000 -0.12391 -0.12390 -1.64529 D48 1.20465 -0.00005 0.00000 -0.08656 -0.08628 1.11837 D49 2.99480 0.00002 0.00000 -0.09072 -0.09008 2.90472 D50 2.76138 -0.00004 0.00000 -0.11947 -0.11996 2.64142 D51 -0.79576 -0.00007 0.00000 -0.08212 -0.08234 -0.87810 D52 0.99439 0.00000 0.00000 -0.08628 -0.08614 0.90825 D53 -0.97916 0.00001 0.00000 -0.06113 -0.06070 -1.03987 D54 3.05533 0.00002 0.00000 -0.05501 -0.05517 3.00016 D55 1.01701 0.00000 0.00000 -0.05043 -0.05057 0.96644 D56 1.14101 -0.00001 0.00000 -0.05144 -0.05166 1.08935 D57 -1.10769 0.00000 0.00000 -0.04531 -0.04612 -1.15381 D58 3.13718 -0.00002 0.00000 -0.04073 -0.04152 3.09566 D59 -3.09370 -0.00001 0.00000 -0.05998 -0.05972 3.12976 D60 0.94079 0.00000 0.00000 -0.05385 -0.05419 0.88660 D61 -1.09753 -0.00002 0.00000 -0.04927 -0.04959 -1.14711 D62 -0.02030 0.00003 0.00000 0.07284 0.07273 0.05243 D63 -1.79453 0.00010 0.00000 0.02657 0.02705 -1.76748 D64 1.90737 -0.00005 0.00000 0.07233 0.07253 1.97990 D65 1.75106 0.00009 0.00000 0.01930 0.01869 1.76975 D66 -0.02317 0.00017 0.00000 -0.02697 -0.02700 -0.05017 D67 -2.60445 0.00001 0.00000 0.01879 0.01848 -2.58597 D68 -1.92912 -0.00005 0.00000 0.04919 0.04879 -1.88033 D69 2.57983 0.00003 0.00000 0.00293 0.00310 2.58294 D70 -0.00145 -0.00013 0.00000 0.04868 0.04858 0.04713 D71 -2.14994 0.00001 0.00000 0.01468 0.01554 -2.13439 D72 -0.18229 0.00006 0.00000 0.00989 0.00976 -0.17252 D73 2.48651 -0.00007 0.00000 0.03877 0.03840 2.52491 D74 2.16423 0.00006 0.00000 -0.07012 -0.07123 2.09300 D75 0.18482 0.00011 0.00000 -0.08588 -0.08586 0.09897 D76 -2.46410 -0.00004 0.00000 -0.04539 -0.04541 -2.50950 D77 1.78800 -0.00004 0.00000 0.09317 0.09296 1.88096 D78 -2.37061 -0.00010 0.00000 0.09275 0.09279 -2.27782 D79 -0.29610 -0.00011 0.00000 0.09234 0.09213 -0.20397 D80 -1.78904 -0.00014 0.00000 -0.06330 -0.06317 -1.85220 D81 2.37086 -0.00009 0.00000 -0.05608 -0.05622 2.31463 D82 0.29494 0.00001 0.00000 -0.06320 -0.06309 0.23185 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.294586 0.001800 NO RMS Displacement 0.063337 0.001200 NO Predicted change in Energy=-1.038125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064885 1.024238 0.077796 2 6 0 -1.019778 2.435225 0.074064 3 6 0 -1.330498 3.096797 -1.102526 4 6 0 -2.389207 2.531737 -2.028073 5 6 0 -2.372872 0.974799 -2.080593 6 6 0 -1.407483 0.366028 -1.086458 7 1 0 -0.618920 0.472673 0.902027 8 1 0 -0.529677 2.963104 0.888068 9 1 0 -1.172378 4.172685 -1.159783 10 1 0 -3.368516 2.871470 -1.664534 11 1 0 -3.380641 0.595097 -1.861665 12 1 0 -1.290682 -0.715371 -1.137480 13 1 0 -2.285243 2.959384 -3.033942 14 1 0 -2.146084 0.615895 -3.093982 15 6 0 0.465782 1.030247 -2.326338 16 6 0 0.430052 2.412257 -2.354137 17 6 0 2.303221 1.779759 -1.270099 18 1 0 0.128230 0.342716 -3.088512 19 1 0 0.091903 3.030701 -3.174931 20 1 0 3.231230 1.763432 -1.867199 21 1 0 2.536708 1.814296 -0.201521 22 8 0 1.520118 2.905105 -1.631974 23 8 0 1.531455 0.613268 -1.543720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411712 0.000000 3 C 2.399835 1.385131 0.000000 4 C 2.908791 2.510703 1.515518 0.000000 5 C 2.524266 2.933642 2.558522 1.557909 0.000000 6 C 1.380616 2.403893 2.731901 2.557482 1.513567 7 H 1.087412 2.167446 3.377958 3.994890 3.496355 8 H 2.168453 1.086949 2.149803 3.485370 4.020407 9 H 3.384652 2.136453 1.088952 2.219755 3.537733 10 H 3.428512 2.954590 2.126063 1.098465 2.182149 11 H 3.050966 3.564658 3.322330 2.182019 1.098954 12 H 2.134039 3.386367 3.812535 3.541697 2.217492 13 H 3.862250 3.396446 2.158886 1.097937 2.203436 14 H 3.375783 3.822963 3.284197 2.205838 1.098728 15 C 2.850060 3.153218 2.999161 3.239505 2.849811 16 C 3.174229 2.828196 2.265979 2.840566 3.161881 17 C 3.705641 3.643999 3.868666 4.812366 4.813596 18 H 3.451595 3.962122 3.695536 3.500548 2.769647 19 H 3.993030 3.485168 2.514449 2.778517 3.391081 20 H 4.773470 4.721321 4.813724 5.674987 5.663342 21 H 3.697795 3.620787 4.172757 5.302420 5.323500 22 O 3.625357 3.095549 2.905696 3.947039 4.368377 23 O 3.088558 3.527824 3.814884 4.391663 3.957614 6 7 8 9 10 6 C 0.000000 7 H 2.141792 0.000000 8 H 3.378476 2.492069 0.000000 9 H 3.814615 4.271705 2.463705 0.000000 10 H 3.233738 4.461137 3.818793 2.602106 0.000000 11 H 2.132316 3.908974 4.614811 4.262417 2.284925 12 H 1.088884 2.454037 4.267687 4.889538 4.178589 13 H 3.359859 4.944918 4.296998 2.494603 1.748282 14 H 2.153629 4.280284 4.896824 4.164131 2.936883 15 C 2.342565 3.451058 3.880629 3.730863 4.304641 16 C 3.028299 3.932547 3.425843 2.663338 3.887872 17 C 3.975133 3.868528 3.752772 4.221143 5.789301 18 H 2.523327 4.061960 4.807543 4.481098 4.544177 19 H 3.702751 4.865220 4.110826 2.638817 3.779042 20 H 4.907133 4.915111 4.814055 5.069191 6.695182 21 H 4.293860 3.602188 3.451041 4.498621 6.174925 22 O 3.913483 4.112586 3.248943 3.013180 4.888858 23 O 2.984555 3.259686 3.960251 4.486376 5.396646 11 12 13 14 15 11 H 0.000000 12 H 2.570933 0.000000 13 H 2.857268 4.253180 0.000000 14 H 1.744468 2.516323 2.348384 0.000000 15 C 3.898749 2.746949 3.433717 2.753690 0.000000 16 C 4.250409 3.771370 2.852071 3.226571 1.382751 17 C 5.836065 4.377145 5.055359 4.947468 2.248019 18 H 3.725725 2.634271 3.560166 2.290668 1.080532 19 H 4.440202 4.482834 2.382391 3.293391 2.204929 20 H 6.714303 5.208132 5.763945 5.633590 2.897597 21 H 6.265584 4.682323 5.708332 5.633031 3.068927 22 O 5.422760 4.610094 4.055766 4.562783 2.260279 23 O 4.922408 3.145595 4.721462 3.990941 1.386369 16 17 18 19 20 16 C 0.000000 17 C 2.254762 0.000000 18 H 2.216620 3.178412 0.000000 19 H 1.081906 3.175400 2.689620 0.000000 20 H 2.916278 1.103628 3.624727 3.629257 0.000000 21 H 3.070719 1.094335 4.037454 4.037064 1.805389 22 O 1.397377 1.417959 3.259555 2.106250 2.070423 23 O 2.259695 1.425199 2.104429 3.252252 2.077679 21 22 23 21 H 0.000000 22 O 2.066281 0.000000 23 O 2.062644 2.293564 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 -0.848929 -0.768889 1.438981 2 6 0 -0.785613 0.640260 1.495754 3 6 0 -1.046589 1.354242 0.337864 4 6 0 -2.079537 0.843069 -0.646267 5 6 0 -2.081365 -0.710444 -0.763201 6 6 0 -1.159130 -1.373482 0.237172 7 1 0 -0.439099 -1.360343 2.254263 8 1 0 -0.317467 1.127011 2.347441 9 1 0 -0.872772 2.429210 0.331069 10 1 0 -3.066489 1.181438 -0.302671 11 1 0 -3.100947 -1.084443 -0.595039 12 1 0 -1.054510 -2.453407 0.145050 13 1 0 -1.935073 1.310378 -1.629231 14 1 0 -1.823994 -1.030377 -1.782321 15 6 0 0.764611 -0.685414 -0.908861 16 6 0 0.747613 0.696933 -0.880103 17 6 0 2.573560 -0.006480 0.240200 18 1 0 0.445052 -1.335983 -1.710230 19 1 0 0.446264 1.353522 -1.685461 20 1 0 3.521544 -0.011370 -0.324863 21 1 0 2.770059 -0.019454 1.316671 22 8 0 1.818064 1.143918 -0.100999 23 8 0 1.796899 -1.149537 -0.108241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9473446 0.9975719 0.9272420 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 648.7983903105 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.021171 0.000917 0.006167 Ang= -2.53 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) = -500.490411088 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.000252481 0.000384674 0.000978178 2 6 0.000059562 0.000056904 -0.000977422 3 6 -0.000254236 0.000135216 0.000897219 4 6 0.000427544 -0.000477845 -0.000212421 5 6 -0.000533273 0.000317208 -0.000108542 6 6 0.000247992 -0.000517836 -0.000850051 7 1 0.000038241 0.000054811 -0.000063373 8 1 0.000041671 0.000020908 0.000039789 9 1 0.000144637 -0.000039088 -0.000020775 10 1 -0.000127750 -0.000076858 0.000045243 11 1 0.000003667 0.000218197 0.000106112 12 1 -0.000154894 -0.000069526 0.000177671 13 1 0.000090976 -0.000193942 -0.000042389 14 1 -0.000044349 0.000022708 -0.000106867 15 6 -0.001749277 -0.000329049 0.000160620 16 6 0.002378400 0.000312129 -0.000568640 17 6 0.000301658 -0.001393565 -0.000255225 18 1 0.000120840 0.000081323 -0.000152384 19 1 -0.000240853 0.000103991 0.000226178 20 1 0.000179880 -0.000348631 0.000042523 21 1 0.000074815 0.000301519 -0.000028870 22 8 -0.002322957 0.000444861 0.000423613 23 8 0.001065225 0.000991889 0.000289814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378400 RMS 0.000601055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071990 RMS 0.000218562 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 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00029 0.00081 0.00327 0.00482 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02382 0.02529 0.02835 0.03215 0.03530 Eigenvalues --- 0.03616 0.04079 0.04362 0.04645 0.05186 Eigenvalues --- 0.05187 0.05472 0.07195 0.07202 0.07503 Eigenvalues --- 0.07547 0.07943 0.08523 0.09183 0.09494 Eigenvalues --- 0.09539 0.10110 0.10657 0.10968 0.11801 Eigenvalues --- 0.11868 0.12657 0.14561 0.18581 0.18977 Eigenvalues --- 0.23259 0.25508 0.25865 0.25919 0.28643 Eigenvalues --- 0.29450 0.29890 0.30411 0.31511 0.31909 Eigenvalues --- 0.32009 0.32738 0.33958 0.35268 0.35273 Eigenvalues --- 0.35973 0.36064 0.37323 0.38794 0.39090 Eigenvalues --- 0.41547 0.41628 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D76 1 -0.56334 -0.55987 0.17593 -0.17389 0.15500 D73 R17 D5 D11 D65 1 -0.15232 0.12402 -0.11826 0.11704 0.11365 RFO step: Lambda0=1.846221518D-08 Lambda=-3.14350841D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03692558 RMS(Int)= 0.00138076 Iteration 2 RMS(Cart)= 0.00173777 RMS(Int)= 0.00044787 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00044787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66775 -0.00012 0.00000 -0.00086 -0.00083 2.66692 R2 2.60899 0.00078 0.00000 0.00423 0.00425 2.61324 R3 2.05491 -0.00006 0.00000 -0.00074 -0.00074 2.05417 R4 2.61752 -0.00065 0.00000 -0.00461 -0.00460 2.61292 R5 2.05404 0.00006 0.00000 0.00019 0.00019 2.05423 R6 2.86391 0.00019 0.00000 -0.00138 -0.00134 2.86257 R7 2.05782 -0.00002 0.00000 -0.00018 -0.00018 2.05764 R8 4.28208 -0.00012 0.00000 0.04886 0.04877 4.33085 R9 2.94402 -0.00039 0.00000 -0.00131 -0.00119 2.94284 R10 2.07580 0.00011 0.00000 0.00070 0.00070 2.07650 R11 2.07480 -0.00003 0.00000 0.00020 0.00020 2.07500 R12 2.86023 0.00032 0.00000 0.00230 0.00236 2.86258 R13 2.07672 -0.00006 0.00000 -0.00059 -0.00059 2.07613 R14 2.07629 0.00008 0.00000 -0.00015 -0.00015 2.07614 R15 2.05769 0.00004 0.00000 0.00024 0.00024 2.05793 R16 4.42681 -0.00009 0.00000 -0.06428 -0.06428 4.36253 R17 2.61302 0.00008 0.00000 0.00196 0.00191 2.61493 R18 2.04191 0.00002 0.00000 0.00153 0.00153 2.04344 R19 2.61986 0.00060 0.00000 0.01234 0.01259 2.63245 R20 2.04451 -0.00004 0.00000 -0.00067 -0.00067 2.04384 R21 2.64066 -0.00107 0.00000 -0.00725 -0.00743 2.63323 R22 2.08555 0.00013 0.00000 0.00257 0.00257 2.08813 R23 2.06799 0.00000 0.00000 -0.00218 -0.00218 2.06581 R24 2.67955 0.00101 0.00000 0.00579 0.00552 2.68507 R25 2.69324 -0.00080 0.00000 -0.01128 -0.01118 2.68206 A1 2.07397 -0.00020 0.00000 -0.00373 -0.00373 2.07023 A2 2.08963 0.00008 0.00000 0.00054 0.00052 2.09015 A3 2.09340 0.00012 0.00000 0.00186 0.00185 2.09525 A4 2.06287 0.00026 0.00000 0.00512 0.00510 2.06797 A5 2.09189 -0.00011 0.00000 -0.00189 -0.00189 2.09000 A6 2.10056 -0.00013 0.00000 -0.00247 -0.00246 2.09810 A7 2.09139 0.00000 0.00000 0.00904 0.00868 2.10007 A8 2.07600 -0.00005 0.00000 0.00121 0.00109 2.07708 A9 1.72198 -0.00004 0.00000 -0.01963 -0.01953 1.70245 A10 2.02384 0.00011 0.00000 0.00182 0.00189 2.02573 A11 1.66373 0.00000 0.00000 -0.00947 -0.00955 1.65418 A12 1.72806 -0.00009 0.00000 0.00287 0.00295 1.73101 A13 1.96696 0.00028 0.00000 0.00294 0.00252 1.96947 A14 1.88112 -0.00008 0.00000 0.00122 0.00134 1.88246 A15 1.92637 0.00003 0.00000 -0.00089 -0.00075 1.92562 A16 1.90667 -0.00017 0.00000 -0.00218 -0.00205 1.90462 A17 1.93626 -0.00017 0.00000 -0.00038 -0.00026 1.93599 A18 1.84123 0.00011 0.00000 -0.00094 -0.00101 1.84023 A19 1.96763 -0.00016 0.00000 0.00128 0.00088 1.96851 A20 1.90600 -0.00006 0.00000 -0.00045 -0.00032 1.90568 A21 1.93875 0.00001 0.00000 -0.00185 -0.00173 1.93702 A22 1.89134 0.00014 0.00000 -0.00168 -0.00155 1.88979 A23 1.92065 0.00007 0.00000 -0.00033 -0.00020 1.92045 A24 1.83399 0.00002 0.00000 0.00314 0.00307 1.83706 A25 2.11812 -0.00008 0.00000 -0.00595 -0.00624 2.11188 A26 2.07873 -0.00001 0.00000 -0.00212 -0.00220 2.07652 A27 1.68376 -0.00022 0.00000 0.00744 0.00756 1.69132 A28 2.02315 0.00008 0.00000 -0.00053 -0.00047 2.02268 A29 1.61917 0.00009 0.00000 0.01566 0.01556 1.63473 A30 1.74266 0.00017 0.00000 -0.00047 -0.00042 1.74224 A31 1.84769 0.00012 0.00000 0.01791 0.01765 1.86534 A32 1.51388 0.00005 0.00000 0.02359 0.02370 1.53758 A33 1.80351 0.00009 0.00000 -0.01375 -0.01301 1.79050 A34 2.23153 0.00002 0.00000 -0.00668 -0.00698 2.22455 A35 1.90903 -0.00032 0.00000 -0.00948 -0.01014 1.89888 A36 2.03414 0.00019 0.00000 0.00123 0.00145 2.03559 A37 1.88694 -0.00011 0.00000 -0.01551 -0.01556 1.87138 A38 1.57432 -0.00003 0.00000 -0.02163 -0.02146 1.55286 A39 1.78655 -0.00040 0.00000 -0.01372 -0.01322 1.77333 A40 2.20762 0.00001 0.00000 0.01246 0.01211 2.21973 A41 1.89859 0.00029 0.00000 0.00392 0.00267 1.90126 A42 2.02003 -0.00002 0.00000 0.01423 0.01419 2.03422 A43 1.92768 -0.00010 0.00000 0.00313 0.00308 1.93076 A44 1.91565 0.00042 0.00000 0.00325 0.00379 1.91944 A45 1.91704 -0.00008 0.00000 0.00076 0.00130 1.91833 A46 1.91983 -0.00022 0.00000 -0.00882 -0.00820 1.91163 A47 1.90587 0.00019 0.00000 0.00665 0.00725 1.91311 A48 1.87707 -0.00022 0.00000 -0.00518 -0.00752 1.86956 A49 1.85751 0.00003 0.00000 -0.01232 -0.01564 1.84186 A50 1.85298 0.00018 0.00000 -0.00723 -0.00962 1.84337 D1 0.00622 0.00000 0.00000 0.00334 0.00334 0.00955 D2 -2.88493 -0.00005 0.00000 0.00029 0.00032 -2.88461 D3 2.90388 0.00001 0.00000 -0.00254 -0.00256 2.90132 D4 0.01273 -0.00005 0.00000 -0.00558 -0.00557 0.00716 D5 -0.55878 0.00004 0.00000 -0.01400 -0.01394 -0.57272 D6 2.97244 0.00006 0.00000 0.01153 0.01150 2.98394 D7 1.13849 0.00000 0.00000 0.00812 0.00800 1.14648 D8 2.82728 0.00004 0.00000 -0.00793 -0.00784 2.81944 D9 0.07531 0.00006 0.00000 0.01761 0.01760 0.09291 D10 -1.75864 0.00000 0.00000 0.01420 0.01410 -1.74454 D11 0.60620 -0.00016 0.00000 -0.01940 -0.01948 0.58671 D12 -3.00073 0.00001 0.00000 0.00976 0.00979 -2.99094 D13 -1.16142 -0.00014 0.00000 0.00144 0.00164 -1.15978 D14 -2.78713 -0.00010 0.00000 -0.01624 -0.01637 -2.80349 D15 -0.11087 0.00007 0.00000 0.01291 0.01291 -0.09796 D16 1.72844 -0.00008 0.00000 0.00460 0.00476 1.73320 D17 -0.63784 0.00012 0.00000 0.04719 0.04725 -0.59059 D18 1.46735 0.00003 0.00000 0.04711 0.04715 1.51450 D19 -2.81339 0.00013 0.00000 0.04620 0.04630 -2.76709 D20 2.95570 0.00000 0.00000 0.01911 0.01907 2.97478 D21 -1.22229 -0.00009 0.00000 0.01903 0.01898 -1.20331 D22 0.78015 0.00000 0.00000 0.01812 0.01813 0.79828 D23 1.16277 0.00007 0.00000 0.02042 0.02032 1.18310 D24 -3.01522 -0.00002 0.00000 0.02034 0.02023 -2.99499 D25 -1.01278 0.00008 0.00000 0.01943 0.01938 -0.99340 D26 0.94932 0.00014 0.00000 0.02718 0.02689 0.97621 D27 -3.08562 0.00012 0.00000 0.02741 0.02745 -3.05816 D28 -1.05324 0.00004 0.00000 0.03518 0.03570 -1.01754 D29 -1.16775 0.00015 0.00000 0.02404 0.02379 -1.14397 D30 1.08049 0.00013 0.00000 0.02427 0.02435 1.10485 D31 3.11286 0.00006 0.00000 0.03204 0.03260 -3.13772 D32 3.06679 0.00005 0.00000 0.02378 0.02346 3.09025 D33 -0.96815 0.00003 0.00000 0.02401 0.02403 -0.94413 D34 1.06422 -0.00005 0.00000 0.03178 0.03227 1.09649 D35 0.10822 -0.00012 0.00000 -0.05428 -0.05429 0.05393 D36 2.21159 -0.00009 0.00000 -0.05587 -0.05591 2.15569 D37 -2.05680 -0.00010 0.00000 -0.05339 -0.05335 -2.11015 D38 -1.98227 -0.00008 0.00000 -0.05621 -0.05619 -2.03846 D39 0.12110 -0.00005 0.00000 -0.05781 -0.05780 0.06330 D40 2.13590 -0.00006 0.00000 -0.05532 -0.05525 2.08064 D41 2.27835 -0.00001 0.00000 -0.05355 -0.05360 2.22475 D42 -1.90146 0.00002 0.00000 -0.05514 -0.05521 -1.95668 D43 0.11333 0.00001 0.00000 -0.05266 -0.05266 0.06067 D44 0.46647 -0.00003 0.00000 0.04169 0.04167 0.50813 D45 -3.05306 -0.00006 0.00000 0.01664 0.01665 -3.03641 D46 -1.26671 0.00018 0.00000 0.02399 0.02405 -1.24266 D47 -1.64529 0.00005 0.00000 0.04259 0.04258 -1.60271 D48 1.11837 0.00002 0.00000 0.01754 0.01757 1.13594 D49 2.90472 0.00026 0.00000 0.02489 0.02496 2.92968 D50 2.64142 -0.00008 0.00000 0.03996 0.03989 2.68131 D51 -0.87810 -0.00012 0.00000 0.01490 0.01488 -0.86323 D52 0.90825 0.00013 0.00000 0.02226 0.02227 0.93052 D53 -1.03987 0.00010 0.00000 0.02189 0.02224 -1.01762 D54 3.00016 0.00004 0.00000 0.01867 0.01844 3.01860 D55 0.96644 -0.00017 0.00000 0.01258 0.01223 0.97867 D56 1.08935 0.00000 0.00000 0.01938 0.01965 1.10900 D57 -1.15381 -0.00006 0.00000 0.01615 0.01585 -1.13796 D58 3.09566 -0.00027 0.00000 0.01006 0.00964 3.10530 D59 3.12976 0.00012 0.00000 0.02220 0.02258 -3.13084 D60 0.88660 0.00007 0.00000 0.01897 0.01877 0.90538 D61 -1.14711 -0.00014 0.00000 0.01288 0.01256 -1.13455 D62 0.05243 0.00000 0.00000 -0.02812 -0.02815 0.02428 D63 -1.76748 0.00013 0.00000 0.00768 0.00779 -1.75969 D64 1.97990 -0.00037 0.00000 -0.04966 -0.04961 1.93029 D65 1.76975 0.00018 0.00000 0.01537 0.01516 1.78491 D66 -0.05017 0.00030 0.00000 0.05116 0.05111 0.00094 D67 -2.58597 -0.00020 0.00000 -0.00617 -0.00629 -2.59226 D68 -1.88033 -0.00002 0.00000 -0.01687 -0.01719 -1.89752 D69 2.58294 0.00011 0.00000 0.01892 0.01875 2.60169 D70 0.04713 -0.00039 0.00000 -0.03841 -0.03865 0.00849 D71 -2.13439 0.00008 0.00000 -0.05549 -0.05525 -2.18965 D72 -0.17252 0.00013 0.00000 -0.04557 -0.04546 -0.21798 D73 2.52491 -0.00007 0.00000 -0.07586 -0.07614 2.44877 D74 2.09300 0.00019 0.00000 0.08325 0.08267 2.17567 D75 0.09897 0.00039 0.00000 0.10566 0.10528 0.20425 D76 -2.50950 -0.00005 0.00000 0.05542 0.05502 -2.45448 D77 1.88096 -0.00030 0.00000 -0.13412 -0.13444 1.74652 D78 -2.27782 -0.00029 0.00000 -0.13382 -0.13346 -2.41128 D79 -0.20397 -0.00031 0.00000 -0.13382 -0.13369 -0.33766 D80 -1.85220 -0.00026 0.00000 0.11003 0.11037 -1.74183 D81 2.31463 -0.00021 0.00000 0.10149 0.10109 2.41573 D82 0.23185 0.00006 0.00000 0.11132 0.11122 0.34306 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.209808 0.001800 NO RMS Displacement 0.037009 0.001200 NO Predicted change in Energy=-1.879322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068032 1.032280 0.079143 2 6 0 -1.047164 2.443399 0.076425 3 6 0 -1.362683 3.105355 -1.095800 4 6 0 -2.387762 2.526355 -2.049014 5 6 0 -2.374643 0.969401 -2.078106 6 6 0 -1.391551 0.372435 -1.092293 7 1 0 -0.614345 0.487588 0.903213 8 1 0 -0.571590 2.977387 0.895183 9 1 0 -1.213063 4.182487 -1.150645 10 1 0 -3.379984 2.872100 -1.727466 11 1 0 -3.378185 0.595216 -1.833360 12 1 0 -1.266254 -0.708250 -1.140954 13 1 0 -2.247073 2.938603 -3.056959 14 1 0 -2.165998 0.596572 -3.090276 15 6 0 0.456358 1.038193 -2.305304 16 6 0 0.447500 2.421799 -2.323915 17 6 0 2.317715 1.755263 -1.285217 18 1 0 0.136980 0.367859 -3.091403 19 1 0 0.117726 3.062537 -3.130423 20 1 0 3.186125 1.745519 -1.968423 21 1 0 2.647734 1.775482 -0.243236 22 8 0 1.505764 2.891207 -1.548399 23 8 0 1.514261 0.606754 -1.508282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411276 0.000000 3 C 2.401031 1.382697 0.000000 4 C 2.915990 2.514275 1.514808 0.000000 5 C 2.522877 2.928630 2.559548 1.557282 0.000000 6 C 1.382868 2.402790 2.733074 2.558735 1.514815 7 H 1.087021 2.167051 3.377687 4.002153 3.495577 8 H 2.166984 1.087051 2.146211 3.488583 4.015403 9 H 3.384851 2.134865 1.088856 2.220305 3.540250 10 H 3.463220 2.979909 2.126714 1.098834 2.180350 11 H 3.030759 3.535070 3.302581 2.180996 1.098641 12 H 2.134801 3.385691 3.815091 3.541896 2.218398 13 H 3.854782 3.391623 2.157799 1.098041 2.202768 14 H 3.382394 3.832826 3.304125 2.203967 1.098646 15 C 2.830087 3.147669 3.007486 3.220145 2.840936 16 C 3.162640 2.827741 2.291785 2.850476 3.183453 17 C 3.721219 3.694592 3.924787 4.829025 4.823326 18 H 3.456281 3.968022 3.704767 3.481379 2.774324 19 H 3.978603 3.467590 2.516572 2.781080 3.420599 20 H 4.774839 4.752807 4.827243 5.628891 5.615739 21 H 3.803051 3.768364 4.310321 5.401932 5.407475 22 O 3.567762 3.059089 2.911819 3.942496 4.362509 23 O 3.060920 3.527813 3.832747 4.382128 3.947123 6 7 8 9 10 6 C 0.000000 7 H 2.144611 0.000000 8 H 3.377599 2.490180 0.000000 9 H 3.814676 4.269552 2.459505 0.000000 10 H 3.256629 4.500570 3.844015 2.597187 0.000000 11 H 2.132024 3.890917 4.582212 4.245275 2.279346 12 H 1.089012 2.456346 4.267592 4.891036 4.198899 13 H 3.343209 4.935205 4.292806 2.500092 1.747988 14 H 2.154516 4.285727 4.908595 4.186769 2.917026 15 C 2.308549 3.426975 3.880757 3.742565 4.291227 16 C 3.016437 3.909354 3.421961 2.689619 3.899764 17 C 3.963343 3.872106 3.820447 4.286714 5.822944 18 H 2.516519 4.066422 4.817113 4.487821 4.527756 19 H 3.697099 4.841128 4.085084 2.635300 3.773397 20 H 4.858815 4.926688 4.882434 5.095137 6.666410 21 H 4.359503 3.689739 3.620030 4.639269 6.303879 22 O 3.866093 4.035176 3.208414 3.036055 4.889065 23 O 2.944774 3.218769 3.968290 4.511326 5.397542 11 12 13 14 15 11 H 0.000000 12 H 2.576568 0.000000 13 H 2.875425 4.234692 0.000000 14 H 1.746206 2.512360 2.343671 0.000000 15 C 3.888790 2.715358 3.388965 2.772717 0.000000 16 C 4.267660 3.759463 2.839924 3.278588 1.383760 17 C 5.838617 4.351385 5.037525 4.970361 2.240406 18 H 3.740421 2.632742 3.506225 2.314307 1.081343 19 H 4.471179 4.482435 2.369184 3.361249 2.212117 20 H 6.665704 5.150667 5.668156 5.587830 2.839969 21 H 6.342967 4.721666 5.764462 5.715547 3.098040 22 O 5.404233 4.561380 4.044970 4.596147 2.260048 23 O 4.903248 3.097649 4.688662 4.005885 1.393033 16 17 18 19 20 16 C 0.000000 17 C 2.240729 0.000000 18 H 2.214527 3.153222 0.000000 19 H 1.081551 3.154949 2.695029 0.000000 20 H 2.843201 1.104989 3.529351 3.535513 0.000000 21 H 3.096446 1.093182 4.049364 4.048865 1.807494 22 O 1.393445 1.420879 3.259098 2.111588 2.076688 23 O 2.257792 1.419285 2.111930 3.257687 2.074523 21 22 23 21 H 0.000000 22 O 2.062132 0.000000 23 O 2.061803 2.284821 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 -0.828602 -0.726877 1.456972 2 6 0 -0.802425 0.684052 1.474103 3 6 0 -1.084413 1.363136 0.303130 4 6 0 -2.086105 0.801310 -0.684599 5 6 0 -2.078008 -0.755147 -0.734623 6 6 0 -1.123520 -1.369439 0.268502 7 1 0 -0.398863 -1.284549 2.285188 8 1 0 -0.346659 1.204935 2.312337 9 1 0 -0.929395 2.440295 0.266983 10 1 0 -3.085181 1.146700 -0.384616 11 1 0 -3.089048 -1.128525 -0.521553 12 1 0 -1.000999 -2.449866 0.208387 13 1 0 -1.917315 1.226623 -1.682754 14 1 0 -1.844092 -1.115051 -1.745946 15 6 0 0.758242 -0.694816 -0.886165 16 6 0 0.755020 0.688940 -0.886080 17 6 0 2.594661 0.000751 0.192338 18 1 0 0.457246 -1.353112 -1.689502 19 1 0 0.449044 1.341904 -1.692162 20 1 0 3.480768 -0.003259 -0.467812 21 1 0 2.897119 0.005481 1.242835 22 8 0 1.794170 1.143462 -0.076594 23 8 0 1.793115 -1.141341 -0.067511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9568017 0.9991313 0.9271854 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 649.2892040918 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.013037 -0.000816 -0.004192 Ang= 1.57 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) = -500.490547357 A.U. after 12 cycles NFock= 12 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 -0.000183818 -0.000210565 -0.000264494 2 6 0.000071246 0.000040186 0.000242971 3 6 -0.000105083 0.000025930 -0.000134461 4 6 -0.000105047 0.000068950 0.000111122 5 6 0.000178334 -0.000110454 0.000006818 6 6 0.000044640 0.000192232 0.000191085 7 1 0.000015365 -0.000014315 0.000003886 8 1 -0.000017145 -0.000002652 -0.000017094 9 1 -0.000087642 0.000012061 -0.000009097 10 1 0.000024775 0.000072628 -0.000138178 11 1 0.000022619 -0.000032761 0.000095783 12 1 0.000047555 0.000028678 -0.000032524 13 1 0.000094768 0.000012220 0.000019215 14 1 -0.000104161 -0.000038735 0.000035957 15 6 0.000236407 0.000152410 0.000041456 16 6 -0.000706686 -0.000121503 -0.000029040 17 6 -0.000183869 0.000673256 0.000239734 18 1 0.000020858 0.000054347 -0.000032431 19 1 0.000054887 -0.000000635 -0.000039408 20 1 -0.000179913 0.000131649 -0.000004358 21 1 -0.000101287 -0.000092382 0.000083893 22 8 0.001073857 -0.000202780 -0.000168946 23 8 -0.000110659 -0.000637764 -0.000201892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073857 RMS 0.000221024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494988 RMS 0.000090960 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00083 0.00182 0.00333 0.00508 Eigenvalues --- 0.01345 0.01444 0.01500 0.01602 0.02304 Eigenvalues --- 0.02386 0.02529 0.02836 0.03216 0.03534 Eigenvalues --- 0.03619 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05474 0.07196 0.07201 0.07503 Eigenvalues --- 0.07547 0.07947 0.08524 0.09193 0.09460 Eigenvalues --- 0.09545 0.10131 0.10658 0.10965 0.11803 Eigenvalues --- 0.11867 0.12626 0.14564 0.18584 0.18974 Eigenvalues --- 0.23038 0.25512 0.25707 0.25886 0.28657 Eigenvalues --- 0.29063 0.29883 0.30411 0.31511 0.31912 Eigenvalues --- 0.31934 0.32749 0.33967 0.35267 0.35272 Eigenvalues --- 0.35973 0.36064 0.37203 0.38793 0.39076 Eigenvalues --- 0.41550 0.41564 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D76 1 -0.56518 -0.55792 -0.17548 0.17486 0.15552 D73 R17 D11 D5 D17 1 -0.15318 0.12372 0.11824 -0.11713 -0.11350 RFO step: Lambda0=3.149015684D-08 Lambda=-6.65979226D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01682481 RMS(Int)= 0.00022101 Iteration 2 RMS(Cart)= 0.00028364 RMS(Int)= 0.00006055 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66692 0.00012 0.00000 0.00016 0.00015 2.66707 R2 2.61324 -0.00025 0.00000 -0.00042 -0.00043 2.61282 R3 2.05417 0.00002 0.00000 0.00015 0.00015 2.05433 R4 2.61292 0.00018 0.00000 0.00070 0.00069 2.61361 R5 2.05423 -0.00002 0.00000 0.00003 0.00003 2.05426 R6 2.86257 -0.00008 0.00000 0.00003 0.00005 2.86262 R7 2.05764 0.00000 0.00000 0.00011 0.00011 2.05775 R8 4.33085 0.00011 0.00000 0.00385 0.00385 4.33469 R9 2.94284 0.00010 0.00000 0.00030 0.00034 2.94317 R10 2.07650 -0.00004 0.00000 -0.00021 -0.00021 2.07629 R11 2.07500 0.00000 0.00000 0.00033 0.00033 2.07533 R12 2.86258 -0.00013 0.00000 -0.00042 -0.00041 2.86217 R13 2.07613 0.00001 0.00000 0.00017 0.00017 2.07630 R14 2.07614 -0.00004 0.00000 -0.00039 -0.00039 2.07575 R15 2.05793 -0.00002 0.00000 -0.00014 -0.00014 2.05780 R16 4.36253 0.00003 0.00000 -0.00140 -0.00141 4.36111 R17 2.61493 -0.00002 0.00000 -0.00060 -0.00063 2.61430 R18 2.04344 -0.00002 0.00000 -0.00011 -0.00011 2.04333 R19 2.63245 -0.00002 0.00000 -0.00200 -0.00200 2.63045 R20 2.04384 0.00001 0.00000 -0.00012 -0.00012 2.04372 R21 2.63323 0.00046 0.00000 -0.00029 -0.00028 2.63295 R22 2.08813 -0.00014 0.00000 -0.00085 -0.00085 2.08727 R23 2.06581 0.00005 0.00000 0.00076 0.00076 2.06658 R24 2.68507 -0.00049 0.00000 -0.00149 -0.00149 2.68359 R25 2.68206 0.00038 0.00000 0.00321 0.00321 2.68527 A1 2.07023 0.00005 0.00000 -0.00039 -0.00041 2.06983 A2 2.09015 -0.00001 0.00000 -0.00001 0.00000 2.09016 A3 2.09525 -0.00003 0.00000 0.00073 0.00074 2.09598 A4 2.06797 -0.00008 0.00000 0.00012 0.00010 2.06807 A5 2.09000 0.00004 0.00000 0.00038 0.00039 2.09039 A6 2.09810 0.00003 0.00000 -0.00070 -0.00069 2.09741 A7 2.10007 0.00000 0.00000 0.00301 0.00297 2.10304 A8 2.07708 0.00002 0.00000 -0.00028 -0.00029 2.07680 A9 1.70245 -0.00001 0.00000 -0.00027 -0.00023 1.70222 A10 2.02573 -0.00003 0.00000 -0.00157 -0.00152 2.02420 A11 1.65418 0.00000 0.00000 -0.00530 -0.00534 1.64884 A12 1.73101 0.00003 0.00000 0.00287 0.00288 1.73388 A13 1.96947 -0.00007 0.00000 -0.00007 -0.00021 1.96927 A14 1.88246 0.00002 0.00000 0.00214 0.00218 1.88464 A15 1.92562 -0.00001 0.00000 -0.00190 -0.00186 1.92376 A16 1.90462 0.00005 0.00000 0.00067 0.00071 1.90533 A17 1.93599 0.00004 0.00000 0.00024 0.00028 1.93627 A18 1.84023 -0.00003 0.00000 -0.00104 -0.00106 1.83917 A19 1.96851 0.00007 0.00000 0.00069 0.00055 1.96906 A20 1.90568 0.00002 0.00000 -0.00031 -0.00027 1.90541 A21 1.93702 -0.00001 0.00000 -0.00015 -0.00011 1.93691 A22 1.88979 -0.00006 0.00000 -0.00245 -0.00241 1.88739 A23 1.92045 -0.00002 0.00000 0.00151 0.00155 1.92200 A24 1.83706 0.00000 0.00000 0.00062 0.00060 1.83766 A25 2.11188 0.00001 0.00000 -0.00317 -0.00323 2.10866 A26 2.07652 0.00001 0.00000 0.00046 0.00045 2.07698 A27 1.69132 0.00006 0.00000 0.00332 0.00335 1.69467 A28 2.02268 -0.00003 0.00000 0.00077 0.00082 2.02351 A29 1.63473 -0.00001 0.00000 0.00466 0.00462 1.63935 A30 1.74224 -0.00004 0.00000 -0.00336 -0.00335 1.73889 A31 1.86534 -0.00002 0.00000 0.00009 0.00006 1.86539 A32 1.53758 0.00006 0.00000 0.00334 0.00335 1.54093 A33 1.79050 -0.00007 0.00000 -0.00263 -0.00254 1.78797 A34 2.22455 -0.00007 0.00000 -0.00199 -0.00198 2.22257 A35 1.89888 0.00013 0.00000 0.00331 0.00322 1.90211 A36 2.03559 -0.00005 0.00000 -0.00220 -0.00215 2.03344 A37 1.87138 0.00002 0.00000 0.00003 -0.00001 1.87138 A38 1.55286 0.00002 0.00000 -0.00193 -0.00191 1.55095 A39 1.77333 0.00011 0.00000 0.00889 0.00896 1.78228 A40 2.21973 -0.00001 0.00000 -0.00067 -0.00067 2.21906 A41 1.90126 -0.00009 0.00000 0.00017 0.00008 1.90134 A42 2.03422 0.00003 0.00000 -0.00284 -0.00279 2.03143 A43 1.93076 0.00012 0.00000 -0.00108 -0.00109 1.92968 A44 1.91944 -0.00025 0.00000 -0.00120 -0.00112 1.91832 A45 1.91833 -0.00004 0.00000 -0.00026 -0.00019 1.91814 A46 1.91163 0.00005 0.00000 0.00101 0.00108 1.91271 A47 1.91311 -0.00008 0.00000 -0.00205 -0.00198 1.91113 A48 1.86956 0.00020 0.00000 0.00372 0.00343 1.87298 A49 1.84186 -0.00001 0.00000 0.00656 0.00620 1.84806 A50 1.84337 -0.00017 0.00000 0.00448 0.00409 1.84745 D1 0.00955 0.00000 0.00000 -0.00695 -0.00695 0.00260 D2 -2.88461 0.00001 0.00000 -0.00592 -0.00591 -2.89052 D3 2.90132 -0.00001 0.00000 -0.00536 -0.00536 2.89596 D4 0.00716 0.00000 0.00000 -0.00432 -0.00432 0.00284 D5 -0.57272 -0.00002 0.00000 -0.00409 -0.00407 -0.57679 D6 2.98394 0.00000 0.00000 0.00102 0.00102 2.98496 D7 1.14648 0.00001 0.00000 0.00284 0.00281 1.14929 D8 2.81944 -0.00001 0.00000 -0.00558 -0.00555 2.81389 D9 0.09291 0.00001 0.00000 -0.00047 -0.00046 0.09245 D10 -1.74454 0.00002 0.00000 0.00135 0.00132 -1.74322 D11 0.58671 0.00002 0.00000 -0.00131 -0.00133 0.58538 D12 -2.99094 0.00000 0.00000 0.00127 0.00127 -2.98967 D13 -1.15978 0.00003 0.00000 0.00440 0.00443 -1.15535 D14 -2.80349 0.00001 0.00000 -0.00219 -0.00221 -2.80571 D15 -0.09796 -0.00001 0.00000 0.00039 0.00038 -0.09757 D16 1.73320 0.00002 0.00000 0.00352 0.00355 1.73675 D17 -0.59059 0.00001 0.00000 0.02136 0.02136 -0.56923 D18 1.51450 0.00005 0.00000 0.02361 0.02360 1.53811 D19 -2.76709 0.00002 0.00000 0.02256 0.02257 -2.74452 D20 2.97478 0.00002 0.00000 0.01859 0.01858 2.99336 D21 -1.20331 0.00006 0.00000 0.02083 0.02082 -1.18249 D22 0.79828 0.00002 0.00000 0.01979 0.01980 0.81808 D23 1.18310 -0.00001 0.00000 0.01841 0.01840 1.20150 D24 -2.99499 0.00003 0.00000 0.02066 0.02064 -2.97435 D25 -0.99340 0.00000 0.00000 0.01961 0.01961 -0.97379 D26 0.97621 -0.00002 0.00000 0.01038 0.01037 0.98658 D27 -3.05816 -0.00001 0.00000 0.00892 0.00892 -3.04924 D28 -1.01754 0.00003 0.00000 0.00633 0.00639 -1.01115 D29 -1.14397 -0.00001 0.00000 0.00844 0.00847 -1.13550 D30 1.10485 -0.00001 0.00000 0.00698 0.00702 1.11186 D31 -3.13772 0.00003 0.00000 0.00439 0.00449 -3.13323 D32 3.09025 0.00001 0.00000 0.01074 0.01074 3.10098 D33 -0.94413 0.00001 0.00000 0.00929 0.00928 -0.93484 D34 1.09649 0.00005 0.00000 0.00669 0.00675 1.10325 D35 0.05393 -0.00001 0.00000 -0.03006 -0.03006 0.02387 D36 2.15569 -0.00003 0.00000 -0.03292 -0.03293 2.12275 D37 -2.11015 -0.00003 0.00000 -0.03244 -0.03243 -2.14258 D38 -2.03846 -0.00003 0.00000 -0.03317 -0.03316 -2.07163 D39 0.06330 -0.00005 0.00000 -0.03603 -0.03603 0.02726 D40 2.08064 -0.00004 0.00000 -0.03555 -0.03553 2.04511 D41 2.22475 -0.00005 0.00000 -0.03244 -0.03246 2.19230 D42 -1.95668 -0.00007 0.00000 -0.03530 -0.03533 -1.99200 D43 0.06067 -0.00006 0.00000 -0.03482 -0.03482 0.02585 D44 0.50813 0.00005 0.00000 0.02387 0.02387 0.53200 D45 -3.03641 0.00003 0.00000 0.01887 0.01887 -3.01753 D46 -1.24266 -0.00002 0.00000 0.01761 0.01762 -1.22504 D47 -1.60271 0.00002 0.00000 0.02550 0.02551 -1.57720 D48 1.13594 0.00001 0.00000 0.02050 0.02052 1.15645 D49 2.92968 -0.00004 0.00000 0.01924 0.01926 2.94894 D50 2.68131 0.00007 0.00000 0.02532 0.02530 2.70662 D51 -0.86323 0.00005 0.00000 0.02032 0.02031 -0.84292 D52 0.93052 0.00000 0.00000 0.01906 0.01906 0.94957 D53 -1.01762 -0.00002 0.00000 0.01124 0.01125 -1.00637 D54 3.01860 0.00004 0.00000 0.01213 0.01213 3.03072 D55 0.97867 0.00008 0.00000 0.01381 0.01375 0.99242 D56 1.10900 0.00000 0.00000 0.00936 0.00933 1.11834 D57 -1.13796 0.00006 0.00000 0.01025 0.01021 -1.12775 D58 3.10530 0.00010 0.00000 0.01193 0.01184 3.11714 D59 -3.13084 -0.00004 0.00000 0.01067 0.01068 -3.12016 D60 0.90538 0.00002 0.00000 0.01157 0.01156 0.91694 D61 -1.13455 0.00007 0.00000 0.01325 0.01319 -1.12136 D62 0.02428 -0.00002 0.00000 -0.01271 -0.01271 0.01157 D63 -1.75969 -0.00006 0.00000 -0.00983 -0.00981 -1.76950 D64 1.93029 0.00008 0.00000 -0.00242 -0.00239 1.92791 D65 1.78491 0.00000 0.00000 -0.00906 -0.00908 1.77583 D66 0.00094 -0.00004 0.00000 -0.00618 -0.00618 -0.00524 D67 -2.59226 0.00010 0.00000 0.00124 0.00125 -2.59102 D68 -1.89752 0.00001 0.00000 -0.01122 -0.01127 -1.90879 D69 2.60169 -0.00003 0.00000 -0.00833 -0.00837 2.59332 D70 0.00849 0.00011 0.00000 -0.00092 -0.00095 0.00754 D71 -2.18965 0.00008 0.00000 0.02787 0.02793 -2.16171 D72 -0.21798 0.00007 0.00000 0.02803 0.02806 -0.18992 D73 2.44877 0.00006 0.00000 0.02597 0.02596 2.47473 D74 2.17567 -0.00012 0.00000 -0.02185 -0.02192 2.15374 D75 0.20425 -0.00017 0.00000 -0.02604 -0.02609 0.17816 D76 -2.45448 -0.00004 0.00000 -0.02015 -0.02019 -2.47467 D77 1.74652 0.00011 0.00000 0.04475 0.04471 1.79123 D78 -2.41128 0.00013 0.00000 0.04329 0.04334 -2.36794 D79 -0.33766 0.00018 0.00000 0.04353 0.04354 -0.29412 D80 -1.74183 0.00008 0.00000 -0.04508 -0.04503 -1.78686 D81 2.41573 0.00001 0.00000 -0.04224 -0.04228 2.37345 D82 0.34306 -0.00012 0.00000 -0.04447 -0.04445 0.29861 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.081098 0.001800 NO RMS Displacement 0.016816 0.001200 NO Predicted change in Energy=-3.451753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055228 1.032974 0.076628 2 6 0 -1.045091 2.444292 0.075875 3 6 0 -1.365346 3.105750 -1.095779 4 6 0 -2.383900 2.523057 -2.053765 5 6 0 -2.379950 0.965652 -2.066254 6 6 0 -1.381522 0.372980 -1.093688 7 1 0 -0.593222 0.490524 0.897658 8 1 0 -0.573083 2.981108 0.894867 9 1 0 -1.222638 4.183954 -1.149093 10 1 0 -3.377940 2.878847 -1.749640 11 1 0 -3.379980 0.600098 -1.795103 12 1 0 -1.249554 -0.706698 -1.145350 13 1 0 -2.227623 2.924064 -3.064137 14 1 0 -2.195541 0.580993 -3.078481 15 6 0 0.453320 1.045408 -2.321349 16 6 0 0.447000 2.428805 -2.328160 17 6 0 2.311411 1.749383 -1.277686 18 1 0 0.126178 0.384101 -3.111809 19 1 0 0.117110 3.076377 -3.129061 20 1 0 3.203577 1.745483 -1.928860 21 1 0 2.604819 1.757390 -0.224227 22 8 0 1.512864 2.889682 -1.558227 23 8 0 1.516176 0.601317 -1.539871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411354 0.000000 3 C 2.401482 1.383063 0.000000 4 C 2.919639 2.516740 1.514834 0.000000 5 C 2.520191 2.925224 2.559543 1.557460 0.000000 6 C 1.382643 2.402373 2.732819 2.559168 1.514597 7 H 1.087102 2.167192 3.377777 4.006073 3.493268 8 H 2.167303 1.087065 2.146133 3.490458 4.011865 9 H 3.385129 2.135063 1.088913 2.219355 3.540906 10 H 3.483891 2.993915 2.128275 1.098723 2.180950 11 H 3.015830 3.514729 3.290304 2.181021 1.098733 12 H 2.134819 3.385547 3.814528 3.541648 2.218696 13 H 3.849044 3.389430 2.156609 1.098217 2.203259 14 H 3.385161 3.839971 3.315830 2.203891 1.098441 15 C 2.833049 3.154170 3.009082 3.210119 2.845848 16 C 3.160386 2.829480 2.293821 2.845728 3.193909 17 C 3.698874 3.685258 3.923183 4.821496 4.821301 18 H 3.461630 3.972100 3.700863 3.463391 2.777060 19 H 3.978231 3.467255 2.516500 2.778035 3.438027 20 H 4.760995 4.749576 4.839360 5.642706 5.639396 21 H 3.743158 3.726088 4.282509 5.368498 5.372879 22 O 3.565840 3.067865 2.923121 3.945218 4.371955 23 O 3.067820 3.545036 3.843510 4.378101 3.948369 6 7 8 9 10 6 C 0.000000 7 H 2.144923 0.000000 8 H 3.377907 2.490667 0.000000 9 H 3.814687 4.269283 2.458970 0.000000 10 H 3.270371 4.524039 3.856305 2.590228 0.000000 11 H 2.130118 3.876724 4.558927 4.232668 2.279204 12 H 1.088939 2.457234 4.268490 4.890727 4.213232 13 H 3.332654 4.928408 4.291208 2.502940 1.747334 14 H 2.155295 4.287808 4.917358 4.201238 2.905859 15 C 2.307802 3.430037 3.891591 3.746130 4.285662 16 C 3.015597 3.904472 3.425421 2.694149 3.894532 17 C 3.945389 3.841060 3.815421 4.293388 5.819548 18 H 2.519145 4.074885 4.825646 4.484466 4.511995 19 H 3.700945 4.837942 4.083802 2.634754 3.762605 20 H 4.858437 4.896918 4.874768 5.113273 6.680793 21 H 4.308534 3.618154 3.584538 4.625258 6.275185 22 O 3.863555 4.027770 3.221367 3.053769 4.894560 23 O 2.940726 3.225428 3.994541 4.526489 5.402177 11 12 13 14 15 11 H 0.000000 12 H 2.582365 0.000000 13 H 2.887766 4.221468 0.000000 14 H 1.746517 2.507994 2.343334 0.000000 15 C 3.894794 2.711572 3.356864 2.793814 0.000000 16 C 4.274821 3.756156 2.817898 3.310651 1.383428 17 C 5.829281 4.327854 5.017382 4.992056 2.244397 18 H 3.751468 2.636179 3.463244 2.330291 1.081284 19 H 4.487878 4.484923 2.350572 3.402625 2.211396 20 H 6.683788 5.143681 5.672376 5.641644 2.864973 21 H 6.294823 4.666518 5.725269 5.707375 3.087683 22 O 5.407239 4.553611 4.032393 4.625310 2.259721 23 O 4.902805 3.084771 4.662035 4.018032 1.391973 16 17 18 19 20 16 C 0.000000 17 C 2.245249 0.000000 18 H 2.213107 3.162791 0.000000 19 H 1.081490 3.162826 2.692346 0.000000 20 H 2.867942 1.104538 3.566947 3.569040 0.000000 21 H 3.087639 1.093585 4.045703 4.045551 1.806773 22 O 1.393296 1.420093 3.257983 2.109623 2.074867 23 O 2.259259 1.420984 2.109566 3.257121 2.075512 21 22 23 21 H 0.000000 22 O 2.062524 0.000000 23 O 2.062175 2.288441 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 -0.819656 -0.718850 1.461073 2 6 0 -0.805767 0.692391 1.472284 3 6 0 -1.090697 1.364348 0.297485 4 6 0 -2.083030 0.792461 -0.693950 5 6 0 -2.082845 -0.764794 -0.719204 6 6 0 -1.114156 -1.368290 0.276506 7 1 0 -0.382711 -1.269337 2.290430 8 1 0 -0.355911 1.221117 2.308818 9 1 0 -0.943674 2.442537 0.257184 10 1 0 -3.084400 1.148609 -0.415367 11 1 0 -3.091172 -1.129676 -0.479719 12 1 0 -0.983625 -2.447883 0.219699 13 1 0 -1.896916 1.201281 -1.696101 14 1 0 -1.870637 -1.141676 -1.728907 15 6 0 0.756752 -0.691114 -0.892718 16 6 0 0.754290 0.692305 -0.888263 17 6 0 2.586153 -0.001070 0.209304 18 1 0 0.450558 -1.344976 -1.697631 19 1 0 0.449110 1.347366 -1.692862 20 1 0 3.496529 -0.002204 -0.416170 21 1 0 2.849391 -0.002540 1.270733 22 8 0 1.798959 1.143786 -0.084456 23 8 0 1.795691 -1.144653 -0.084944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532904 0.9992833 0.9276499 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 649.1734009496 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002067 -0.000105 -0.000528 Ang= 0.24 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) = -500.490581891 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000042394 -0.000040817 0.000007914 2 6 0.000000000 0.000028373 -0.000005568 3 6 -0.000047690 -0.000029560 0.000017431 4 6 0.000019299 0.000069323 0.000024597 5 6 0.000013115 -0.000084933 0.000015094 6 6 0.000062017 0.000069779 -0.000026461 7 1 0.000004740 -0.000001427 -0.000003240 8 1 -0.000000114 0.000001467 -0.000001551 9 1 -0.000014423 -0.000001052 -0.000011997 10 1 0.000005343 0.000036652 -0.000040941 11 1 0.000016308 -0.000019991 0.000015202 12 1 0.000000895 0.000001688 -0.000008530 13 1 0.000026720 0.000009830 0.000010420 14 1 -0.000027741 -0.000024453 0.000009589 15 6 -0.000244880 -0.000025846 -0.000029777 16 6 0.000032830 -0.000018292 -0.000070613 17 6 0.000086492 -0.000159409 0.000109265 18 1 0.000016083 0.000006393 -0.000023987 19 1 0.000010522 -0.000002322 -0.000010142 20 1 -0.000053463 -0.000026653 -0.000023551 21 1 0.000041642 0.000026436 0.000019012 22 8 -0.000049707 0.000093375 0.000046404 23 8 0.000144408 0.000091438 -0.000018572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244880 RMS 0.000053984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124773 RMS 0.000024431 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 --- -0.03888 0.00044 0.00216 0.00346 0.00520 Eigenvalues --- 0.01345 0.01447 0.01499 0.01604 0.02307 Eigenvalues --- 0.02389 0.02529 0.02836 0.03214 0.03536 Eigenvalues --- 0.03621 0.04080 0.04362 0.04646 0.05185 Eigenvalues --- 0.05189 0.05473 0.07155 0.07201 0.07504 Eigenvalues --- 0.07529 0.07951 0.08524 0.09179 0.09470 Eigenvalues --- 0.09558 0.10167 0.10659 0.10967 0.11804 Eigenvalues --- 0.11868 0.12640 0.14567 0.18598 0.18972 Eigenvalues --- 0.23114 0.25514 0.25820 0.25892 0.28657 Eigenvalues --- 0.29211 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31966 0.32757 0.33972 0.35267 0.35272 Eigenvalues --- 0.35973 0.36064 0.37299 0.38793 0.39090 Eigenvalues --- 0.41553 0.41600 0.43841 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D76 1 -0.56630 -0.55712 -0.17639 0.17370 0.15666 D73 R17 D11 D5 D63 1 -0.15293 0.12358 0.11849 -0.11635 -0.11323 RFO step: Lambda0=1.028701792D-08 Lambda=-1.38480950D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01420388 RMS(Int)= 0.00011419 Iteration 2 RMS(Cart)= 0.00014447 RMS(Int)= 0.00003210 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66707 0.00002 0.00000 0.00020 0.00023 2.66730 R2 2.61282 -0.00001 0.00000 0.00026 0.00027 2.61309 R3 2.05433 0.00000 0.00000 -0.00006 -0.00006 2.05426 R4 2.61361 -0.00001 0.00000 -0.00078 -0.00076 2.61285 R5 2.05426 0.00000 0.00000 0.00002 0.00002 2.05427 R6 2.86262 -0.00004 0.00000 -0.00060 -0.00060 2.86202 R7 2.05775 0.00000 0.00000 0.00005 0.00005 2.05779 R8 4.33469 0.00002 0.00000 0.01710 0.01709 4.35178 R9 2.94317 0.00009 0.00000 0.00073 0.00072 2.94389 R10 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R11 2.07533 0.00000 0.00000 0.00029 0.00029 2.07562 R12 2.86217 -0.00004 0.00000 0.00002 0.00001 2.86218 R13 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R14 2.07575 -0.00001 0.00000 -0.00035 -0.00035 2.07541 R15 2.05780 0.00000 0.00000 -0.00004 -0.00004 2.05776 R16 4.36111 -0.00003 0.00000 -0.01713 -0.01713 4.34398 R17 2.61430 -0.00001 0.00000 -0.00020 -0.00023 2.61407 R18 2.04333 0.00001 0.00000 0.00033 0.00033 2.04366 R19 2.63045 0.00011 0.00000 0.00236 0.00236 2.63281 R20 2.04372 0.00000 0.00000 -0.00019 -0.00019 2.04353 R21 2.63295 0.00008 0.00000 -0.00125 -0.00126 2.63169 R22 2.08727 -0.00003 0.00000 0.00006 0.00006 2.08733 R23 2.06658 0.00003 0.00000 -0.00007 -0.00007 2.06651 R24 2.68359 0.00012 0.00000 0.00130 0.00132 2.68490 R25 2.68527 -0.00006 0.00000 -0.00144 -0.00142 2.68385 A1 2.06983 0.00000 0.00000 -0.00126 -0.00130 2.06853 A2 2.09016 0.00000 0.00000 0.00014 0.00016 2.09032 A3 2.09598 0.00000 0.00000 0.00101 0.00102 2.09700 A4 2.06807 0.00000 0.00000 0.00117 0.00113 2.06920 A5 2.09039 0.00000 0.00000 -0.00020 -0.00018 2.09021 A6 2.09741 0.00000 0.00000 -0.00106 -0.00104 2.09636 A7 2.10304 0.00001 0.00000 0.00452 0.00445 2.10749 A8 2.07680 0.00000 0.00000 0.00011 0.00011 2.07691 A9 1.70222 0.00001 0.00000 -0.00519 -0.00517 1.69705 A10 2.02420 -0.00001 0.00000 -0.00089 -0.00086 2.02334 A11 1.64884 -0.00001 0.00000 -0.00666 -0.00668 1.64217 A12 1.73388 0.00000 0.00000 0.00313 0.00315 1.73703 A13 1.96927 -0.00001 0.00000 -0.00011 -0.00029 1.96898 A14 1.88464 0.00000 0.00000 0.00201 0.00206 1.88670 A15 1.92376 -0.00001 0.00000 -0.00165 -0.00160 1.92216 A16 1.90533 0.00002 0.00000 0.00062 0.00068 1.90600 A17 1.93627 0.00002 0.00000 0.00053 0.00058 1.93685 A18 1.83917 -0.00001 0.00000 -0.00141 -0.00143 1.83773 A19 1.96906 -0.00001 0.00000 0.00024 0.00007 1.96912 A20 1.90541 0.00002 0.00000 0.00038 0.00044 1.90585 A21 1.93691 0.00001 0.00000 -0.00028 -0.00024 1.93667 A22 1.88739 -0.00001 0.00000 -0.00211 -0.00206 1.88533 A23 1.92200 -0.00001 0.00000 0.00099 0.00104 1.92304 A24 1.83766 -0.00001 0.00000 0.00076 0.00073 1.83839 A25 2.10866 0.00001 0.00000 -0.00362 -0.00369 2.10496 A26 2.07698 0.00000 0.00000 -0.00005 -0.00004 2.07693 A27 1.69467 0.00002 0.00000 0.00512 0.00514 1.69981 A28 2.02351 -0.00001 0.00000 0.00023 0.00026 2.02377 A29 1.63935 -0.00001 0.00000 0.00654 0.00653 1.64588 A30 1.73889 0.00000 0.00000 -0.00345 -0.00343 1.73546 A31 1.86539 0.00001 0.00000 0.00406 0.00399 1.86938 A32 1.54093 0.00001 0.00000 0.00766 0.00769 1.54862 A33 1.78797 0.00002 0.00000 -0.00487 -0.00483 1.78314 A34 2.22257 0.00001 0.00000 -0.00247 -0.00250 2.22007 A35 1.90211 -0.00003 0.00000 -0.00077 -0.00077 1.90133 A36 2.03344 0.00001 0.00000 -0.00095 -0.00094 2.03249 A37 1.87138 -0.00001 0.00000 -0.00391 -0.00398 1.86740 A38 1.55095 0.00000 0.00000 -0.00663 -0.00660 1.54435 A39 1.78228 0.00001 0.00000 0.00319 0.00324 1.78552 A40 2.21906 0.00000 0.00000 0.00230 0.00227 2.22133 A41 1.90134 0.00000 0.00000 0.00026 0.00025 1.90159 A42 2.03143 0.00000 0.00000 0.00193 0.00193 2.03336 A43 1.92968 0.00001 0.00000 0.00045 0.00045 1.93013 A44 1.91832 0.00000 0.00000 -0.00020 -0.00019 1.91813 A45 1.91814 -0.00004 0.00000 -0.00022 -0.00022 1.91793 A46 1.91271 0.00002 0.00000 -0.00104 -0.00104 1.91168 A47 1.91113 0.00006 0.00000 0.00167 0.00167 1.91280 A48 1.87298 -0.00005 0.00000 -0.00069 -0.00071 1.87228 A49 1.84806 0.00001 0.00000 -0.00144 -0.00149 1.84657 A50 1.84745 0.00007 0.00000 -0.00049 -0.00052 1.84693 D1 0.00260 0.00000 0.00000 -0.00431 -0.00432 -0.00171 D2 -2.89052 0.00001 0.00000 -0.00375 -0.00375 -2.89428 D3 2.89596 -0.00001 0.00000 -0.00469 -0.00469 2.89128 D4 0.00284 0.00000 0.00000 -0.00412 -0.00412 -0.00129 D5 -0.57679 -0.00001 0.00000 -0.00587 -0.00584 -0.58263 D6 2.98496 0.00000 0.00000 0.00332 0.00333 2.98829 D7 1.14929 -0.00001 0.00000 0.00428 0.00426 1.15354 D8 2.81389 0.00000 0.00000 -0.00537 -0.00534 2.80855 D9 0.09245 0.00001 0.00000 0.00382 0.00383 0.09628 D10 -1.74322 0.00000 0.00000 0.00478 0.00476 -1.73846 D11 0.58538 0.00001 0.00000 -0.00596 -0.00599 0.57939 D12 -2.98967 0.00001 0.00000 0.00353 0.00352 -2.98615 D13 -1.15535 0.00001 0.00000 0.00408 0.00411 -1.15124 D14 -2.80571 0.00000 0.00000 -0.00640 -0.00643 -2.81214 D15 -0.09757 0.00000 0.00000 0.00309 0.00308 -0.09449 D16 1.73675 0.00001 0.00000 0.00364 0.00367 1.74042 D17 -0.56923 0.00001 0.00000 0.02725 0.02726 -0.54198 D18 1.53811 0.00002 0.00000 0.02933 0.02933 1.56744 D19 -2.74452 0.00000 0.00000 0.02790 0.02793 -2.71659 D20 2.99336 0.00000 0.00000 0.01786 0.01784 3.01120 D21 -1.18249 0.00002 0.00000 0.01993 0.01992 -1.16257 D22 0.81808 0.00000 0.00000 0.01850 0.01851 0.83659 D23 1.20150 0.00001 0.00000 0.01794 0.01790 1.21939 D24 -2.97435 0.00002 0.00000 0.02001 0.01998 -2.95437 D25 -0.97379 0.00000 0.00000 0.01858 0.01857 -0.95521 D26 0.98658 0.00001 0.00000 0.01503 0.01501 1.00159 D27 -3.04924 0.00000 0.00000 0.01408 0.01409 -3.03516 D28 -1.01115 0.00001 0.00000 0.01481 0.01482 -0.99634 D29 -1.13550 0.00000 0.00000 0.01265 0.01265 -1.12285 D30 1.11186 -0.00001 0.00000 0.01170 0.01173 1.12359 D31 -3.13323 0.00000 0.00000 0.01243 0.01246 -3.12077 D32 3.10098 0.00001 0.00000 0.01452 0.01451 3.11549 D33 -0.93484 0.00001 0.00000 0.01358 0.01359 -0.92125 D34 1.10325 0.00001 0.00000 0.01430 0.01432 1.11757 D35 0.02387 -0.00001 0.00000 -0.03497 -0.03497 -0.01110 D36 2.12275 -0.00002 0.00000 -0.03722 -0.03723 2.08553 D37 -2.14258 -0.00001 0.00000 -0.03624 -0.03621 -2.17879 D38 -2.07163 -0.00001 0.00000 -0.03786 -0.03785 -2.10948 D39 0.02726 -0.00001 0.00000 -0.04011 -0.04011 -0.01285 D40 2.04511 -0.00001 0.00000 -0.03913 -0.03910 2.00602 D41 2.19230 -0.00002 0.00000 -0.03683 -0.03685 2.15545 D42 -1.99200 -0.00002 0.00000 -0.03907 -0.03910 -2.03110 D43 0.02585 -0.00001 0.00000 -0.03809 -0.03809 -0.01224 D44 0.53200 0.00002 0.00000 0.02706 0.02706 0.55906 D45 -3.01753 0.00001 0.00000 0.01812 0.01813 -2.99940 D46 -1.22504 0.00000 0.00000 0.01764 0.01767 -1.20738 D47 -1.57720 0.00000 0.00000 0.02788 0.02788 -1.54932 D48 1.15645 -0.00001 0.00000 0.01893 0.01895 1.17540 D49 2.94894 -0.00002 0.00000 0.01845 0.01849 2.96743 D50 2.70662 0.00002 0.00000 0.02763 0.02760 2.73422 D51 -0.84292 0.00001 0.00000 0.01868 0.01867 -0.82425 D52 0.94957 0.00000 0.00000 0.01820 0.01821 0.96778 D53 -1.00637 0.00002 0.00000 0.01473 0.01475 -0.99162 D54 3.03072 0.00001 0.00000 0.01373 0.01372 3.04444 D55 0.99242 -0.00001 0.00000 0.01331 0.01330 1.00572 D56 1.11834 0.00003 0.00000 0.01308 0.01308 1.13142 D57 -1.12775 0.00002 0.00000 0.01208 0.01205 -1.11570 D58 3.11714 0.00000 0.00000 0.01166 0.01163 3.12877 D59 -3.12016 0.00001 0.00000 0.01423 0.01425 -3.10591 D60 0.91694 0.00000 0.00000 0.01324 0.01322 0.93016 D61 -1.12136 -0.00001 0.00000 0.01281 0.01280 -1.10856 D62 0.01157 -0.00002 0.00000 -0.01732 -0.01732 -0.00575 D63 -1.76950 -0.00001 0.00000 -0.00623 -0.00620 -1.77571 D64 1.92791 -0.00001 0.00000 -0.01539 -0.01538 1.91253 D65 1.77583 0.00001 0.00000 -0.00480 -0.00483 1.77100 D66 -0.00524 0.00002 0.00000 0.00629 0.00629 0.00105 D67 -2.59102 0.00001 0.00000 -0.00287 -0.00289 -2.59391 D68 -1.90879 -0.00003 0.00000 -0.01331 -0.01332 -1.92212 D69 2.59332 -0.00002 0.00000 -0.00222 -0.00221 2.59111 D70 0.00754 -0.00003 0.00000 -0.01138 -0.01139 -0.00384 D71 -2.16171 0.00001 0.00000 0.00135 0.00140 -2.16031 D72 -0.18992 0.00002 0.00000 0.00335 0.00334 -0.18658 D73 2.47473 -0.00001 0.00000 -0.00467 -0.00468 2.47004 D74 2.15374 0.00000 0.00000 0.01158 0.01152 2.16526 D75 0.17816 0.00001 0.00000 0.01438 0.01439 0.19255 D76 -2.47467 0.00001 0.00000 0.00613 0.00613 -2.46854 D77 1.79123 -0.00006 0.00000 -0.01312 -0.01313 1.77811 D78 -2.36794 -0.00004 0.00000 -0.01336 -0.01336 -2.38130 D79 -0.29412 0.00001 0.00000 -0.01233 -0.01234 -0.30646 D80 -1.78686 0.00003 0.00000 0.00633 0.00634 -1.78052 D81 2.37345 0.00000 0.00000 0.00484 0.00484 2.37829 D82 0.29861 -0.00002 0.00000 0.00556 0.00557 0.30418 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.066113 0.001800 NO RMS Displacement 0.014201 0.001200 NO Predicted change in Energy=-7.114254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049765 1.036110 0.076394 2 6 0 -1.054136 2.447576 0.077374 3 6 0 -1.377456 3.108338 -1.093354 4 6 0 -2.380545 2.519409 -2.063266 5 6 0 -2.383066 0.961580 -2.057961 6 6 0 -1.371150 0.375737 -1.095238 7 1 0 -0.580821 0.497301 0.895842 8 1 0 -0.589558 2.988040 0.898227 9 1 0 -1.242272 4.187617 -1.145000 10 1 0 -3.379060 2.883411 -1.784625 11 1 0 -3.379135 0.602908 -1.764027 12 1 0 -1.231478 -0.702866 -1.148666 13 1 0 -2.202022 2.908822 -3.074655 14 1 0 -2.218195 0.564945 -3.068737 15 6 0 0.449043 1.052769 -2.325163 16 6 0 0.451644 2.436062 -2.320392 17 6 0 2.312785 1.737848 -1.279118 18 1 0 0.120729 0.402279 -3.124302 19 1 0 0.125291 3.094323 -3.113862 20 1 0 3.199718 1.740661 -1.937457 21 1 0 2.614158 1.733061 -0.227928 22 8 0 1.513947 2.883692 -1.539010 23 8 0 1.513182 0.595920 -1.550586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411474 0.000000 3 C 2.402045 1.382659 0.000000 4 C 2.923917 2.519297 1.514515 0.000000 5 C 2.517681 2.921283 2.559353 1.557840 0.000000 6 C 1.382787 2.401674 2.732609 2.559548 1.514603 7 H 1.087069 2.167369 3.377727 4.010516 3.491216 8 H 2.167309 1.087075 2.145145 3.492518 4.007774 9 H 3.385390 2.134792 1.088938 2.218513 3.541501 10 H 3.507353 3.010359 2.129523 1.098713 2.181777 11 H 3.000130 3.492733 3.276233 2.181674 1.098726 12 H 2.134907 3.385249 3.814400 3.541172 2.218863 13 H 3.842376 3.386101 2.155289 1.098372 2.204131 14 H 3.388078 3.846732 3.328337 2.203919 1.098257 15 C 2.830932 3.158674 3.013108 3.197841 2.846147 16 C 3.155737 2.831393 2.302864 2.845057 3.206017 17 C 3.692776 3.698641 3.940892 4.822143 4.822883 18 H 3.466447 3.976718 3.700279 3.444475 2.778289 19 H 3.974258 3.463137 2.518114 2.777317 3.457654 20 H 4.755008 4.759680 4.851142 5.635744 5.638171 21 H 3.742016 3.749683 4.309678 5.379020 5.377401 22 O 3.549044 3.065607 2.934159 3.946468 4.376132 23 O 3.067496 3.559496 3.857084 4.373072 3.946122 6 7 8 9 10 6 C 0.000000 7 H 2.145645 0.000000 8 H 3.377708 2.490755 0.000000 9 H 3.814383 4.268605 2.457600 0.000000 10 H 3.285634 4.550666 3.871687 2.583784 0.000000 11 H 2.128589 3.862203 4.534114 4.218948 2.280597 12 H 1.088920 2.458407 4.269030 4.890497 4.228231 13 H 3.320385 4.920220 4.288368 2.505994 1.746494 14 H 2.155918 4.289924 4.925509 4.216271 2.893413 15 C 2.298736 3.426957 3.900539 3.752413 4.277593 16 C 3.011398 3.894732 3.427577 2.705335 3.893771 17 C 3.931988 3.826534 3.837630 4.319465 5.827945 18 H 2.518632 4.082004 4.834398 4.483770 4.494360 19 H 3.702011 4.829165 4.076660 2.634755 3.753908 20 H 4.844088 4.885285 4.894453 5.132919 6.679039 21 H 4.298515 3.605253 3.620358 4.662394 6.298037 22 O 3.848448 4.001427 3.221141 3.074444 4.899168 23 O 2.928342 3.221736 4.017516 4.545032 5.405684 11 12 13 14 15 11 H 0.000000 12 H 2.587691 0.000000 13 H 2.901824 4.206623 0.000000 14 H 1.746852 2.503523 2.343940 0.000000 15 C 3.895150 2.700102 3.321869 2.811588 0.000000 16 C 4.283091 3.749495 2.798992 3.345017 1.383304 17 C 5.824189 4.305334 4.997860 5.010809 2.244343 18 H 3.760273 2.636844 3.417659 2.345232 1.081457 19 H 4.506685 4.485695 2.335023 3.448436 2.212420 20 H 6.678763 5.121379 5.642395 5.658258 2.861770 21 H 6.289388 4.644396 5.716805 5.725934 3.090132 22 O 5.403227 4.533555 4.020853 4.652476 2.259278 23 O 4.896976 3.062930 4.634117 4.028512 1.393224 16 17 18 19 20 16 C 0.000000 17 C 2.244014 0.000000 18 H 2.211798 3.161258 0.000000 19 H 1.081392 3.160923 2.692068 0.000000 20 H 2.860444 1.104568 3.560905 3.559274 0.000000 21 H 3.090159 1.093549 4.046869 4.046740 1.807050 22 O 1.392630 1.420789 3.257547 2.110187 2.075356 23 O 2.259555 1.420232 2.110214 3.257620 2.074731 21 22 23 21 H 0.000000 22 O 2.062366 0.000000 23 O 2.062683 2.287801 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 -0.810693 -0.699600 1.469340 2 6 0 -0.816508 0.711851 1.463999 3 6 0 -1.107361 1.367136 0.281733 4 6 0 -2.082118 0.772850 -0.713470 5 6 0 -2.083222 -0.784942 -0.701398 6 6 0 -1.098259 -1.365439 0.292027 7 1 0 -0.364494 -1.234301 2.304038 8 1 0 -0.375798 1.256413 2.295237 9 1 0 -0.971859 2.446331 0.229177 10 1 0 -3.088456 1.136938 -0.464685 11 1 0 -3.086821 -1.143453 -0.434082 12 1 0 -0.956053 -2.444107 0.247294 13 1 0 -1.875547 1.158050 -1.721126 14 1 0 -1.889525 -1.185796 -1.705374 15 6 0 0.755200 -0.691725 -0.889069 16 6 0 0.756275 0.691578 -0.890301 17 6 0 2.588025 0.000012 0.206070 18 1 0 0.450198 -1.346064 -1.694280 19 1 0 0.451759 1.346003 -1.695537 20 1 0 3.493161 0.000955 -0.427015 21 1 0 2.859650 0.000150 1.265348 22 8 0 1.795680 1.143810 -0.081263 23 8 0 1.797540 -1.143991 -0.082809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537399 0.9991862 0.9275209 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 649.1756249541 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005588 0.000059 -0.001680 Ang= 0.67 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) = -500.490585233 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000024785 0.000064750 0.000016381 2 6 -0.000000637 -0.000054401 0.000037125 3 6 0.000018471 0.000058264 -0.000025125 4 6 -0.000010600 -0.000084778 -0.000043339 5 6 -0.000018726 0.000084470 -0.000015412 6 6 -0.000012867 -0.000061762 -0.000021213 7 1 -0.000006129 0.000002783 0.000002836 8 1 -0.000004267 -0.000001110 0.000003128 9 1 0.000002051 0.000003076 0.000009175 10 1 -0.000010904 -0.000040416 0.000031888 11 1 -0.000014253 0.000028104 0.000000224 12 1 0.000006451 -0.000001480 -0.000000606 13 1 -0.000011161 -0.000014044 -0.000013280 14 1 0.000019392 0.000027856 -0.000016111 15 6 0.000083377 -0.000102324 0.000002171 16 6 -0.000099243 0.000118931 0.000025390 17 6 -0.000040212 0.000145477 0.000012737 18 1 0.000003759 -0.000017214 0.000020290 19 1 -0.000007530 0.000009343 0.000011548 20 1 -0.000013322 0.000030009 0.000002181 21 1 -0.000018738 -0.000032043 -0.000003155 22 8 0.000166037 -0.000075637 -0.000047855 23 8 -0.000055734 -0.000087854 0.000011022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166037 RMS 0.000047550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108694 RMS 0.000021961 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03885 0.00064 0.00306 0.00368 0.00541 Eigenvalues --- 0.01346 0.01445 0.01494 0.01604 0.02306 Eigenvalues --- 0.02387 0.02528 0.02828 0.03212 0.03534 Eigenvalues --- 0.03623 0.04080 0.04363 0.04645 0.05176 Eigenvalues --- 0.05189 0.05469 0.07068 0.07199 0.07504 Eigenvalues --- 0.07514 0.07954 0.08524 0.09175 0.09462 Eigenvalues --- 0.09551 0.10207 0.10660 0.10967 0.11804 Eigenvalues --- 0.11867 0.12638 0.14567 0.18597 0.18957 Eigenvalues --- 0.23091 0.25506 0.25807 0.25893 0.28658 Eigenvalues --- 0.29180 0.29884 0.30411 0.31512 0.31913 Eigenvalues --- 0.31944 0.32768 0.33979 0.35267 0.35272 Eigenvalues --- 0.35973 0.36065 0.37349 0.38793 0.39100 Eigenvalues --- 0.41550 0.41600 0.43841 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.56603 -0.55762 0.17616 -0.17333 -0.15614 D76 R17 D5 D11 D65 1 0.15296 0.12347 -0.11863 0.11633 0.11285 RFO step: Lambda0=1.663141272D-08 Lambda=-2.64050352D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00468371 RMS(Int)= 0.00001247 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66730 -0.00003 0.00000 -0.00009 -0.00009 2.66721 R2 2.61309 0.00004 0.00000 -0.00002 -0.00002 2.61307 R3 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R4 2.61285 0.00004 0.00000 0.00022 0.00022 2.61307 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.86202 0.00005 0.00000 0.00023 0.00023 2.86225 R7 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R8 4.35178 0.00000 0.00000 -0.00384 -0.00384 4.34794 R9 2.94389 -0.00010 0.00000 -0.00036 -0.00036 2.94353 R10 2.07627 0.00001 0.00000 0.00002 0.00002 2.07629 R11 2.07562 0.00000 0.00000 -0.00010 -0.00010 2.07553 R12 2.86218 0.00005 0.00000 0.00005 0.00005 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07541 0.00001 0.00000 0.00012 0.00012 2.07553 R15 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R16 4.34398 -0.00001 0.00000 0.00459 0.00459 4.34857 R17 2.61407 0.00011 0.00000 0.00021 0.00021 2.61428 R18 2.04366 -0.00001 0.00000 -0.00010 -0.00010 2.04356 R19 2.63281 -0.00003 0.00000 -0.00070 -0.00070 2.63211 R20 2.04353 0.00000 0.00000 0.00002 0.00002 2.04355 R21 2.63169 0.00003 0.00000 0.00049 0.00049 2.63218 R22 2.08733 -0.00001 0.00000 -0.00008 -0.00008 2.08725 R23 2.06651 -0.00001 0.00000 0.00004 0.00004 2.06655 R24 2.68490 -0.00010 0.00000 -0.00061 -0.00061 2.68430 R25 2.68385 0.00008 0.00000 0.00063 0.00064 2.68449 A1 2.06853 0.00001 0.00000 0.00042 0.00041 2.06894 A2 2.09032 -0.00001 0.00000 -0.00008 -0.00008 2.09023 A3 2.09700 0.00000 0.00000 -0.00033 -0.00033 2.09668 A4 2.06920 0.00000 0.00000 -0.00027 -0.00027 2.06893 A5 2.09021 0.00000 0.00000 0.00004 0.00004 2.09025 A6 2.09636 0.00000 0.00000 0.00031 0.00032 2.09668 A7 2.10749 -0.00002 0.00000 -0.00140 -0.00140 2.10608 A8 2.07691 0.00000 0.00000 0.00005 0.00005 2.07696 A9 1.69705 0.00000 0.00000 0.00148 0.00148 1.69853 A10 2.02334 0.00002 0.00000 0.00035 0.00036 2.02370 A11 1.64217 0.00000 0.00000 0.00178 0.00178 1.64395 A12 1.73703 0.00000 0.00000 -0.00090 -0.00090 1.73613 A13 1.96898 0.00002 0.00000 0.00022 0.00020 1.96918 A14 1.88670 0.00000 0.00000 -0.00071 -0.00071 1.88599 A15 1.92216 0.00001 0.00000 0.00056 0.00056 1.92273 A16 1.90600 -0.00003 0.00000 -0.00039 -0.00039 1.90561 A17 1.93685 -0.00001 0.00000 -0.00020 -0.00020 1.93665 A18 1.83773 0.00001 0.00000 0.00053 0.00053 1.83826 A19 1.96912 0.00002 0.00000 0.00007 0.00005 1.96917 A20 1.90585 -0.00003 0.00000 -0.00026 -0.00025 1.90560 A21 1.93667 -0.00002 0.00000 -0.00001 -0.00001 1.93667 A22 1.88533 0.00001 0.00000 0.00062 0.00062 1.88595 A23 1.92304 0.00001 0.00000 -0.00029 -0.00028 1.92276 A24 1.83839 0.00001 0.00000 -0.00012 -0.00012 1.83827 A25 2.10496 -0.00002 0.00000 0.00111 0.00110 2.10606 A26 2.07693 0.00000 0.00000 -0.00001 -0.00001 2.07692 A27 1.69981 0.00000 0.00000 -0.00142 -0.00142 1.69839 A28 2.02377 0.00002 0.00000 -0.00009 -0.00008 2.02369 A29 1.64588 0.00000 0.00000 -0.00192 -0.00192 1.64396 A30 1.73546 -0.00001 0.00000 0.00096 0.00097 1.73642 A31 1.86938 -0.00001 0.00000 -0.00104 -0.00105 1.86833 A32 1.54862 -0.00001 0.00000 -0.00248 -0.00248 1.54615 A33 1.78314 0.00001 0.00000 0.00165 0.00166 1.78480 A34 2.22007 0.00001 0.00000 0.00079 0.00079 2.22086 A35 1.90133 0.00001 0.00000 0.00023 0.00023 1.90157 A36 2.03249 -0.00001 0.00000 0.00016 0.00016 2.03265 A37 1.86740 0.00000 0.00000 0.00105 0.00104 1.86844 A38 1.54435 -0.00001 0.00000 0.00166 0.00166 1.54601 A39 1.78552 0.00004 0.00000 -0.00075 -0.00074 1.78478 A40 2.22133 0.00001 0.00000 -0.00039 -0.00040 2.22094 A41 1.90159 -0.00003 0.00000 -0.00007 -0.00008 1.90151 A42 2.03336 0.00001 0.00000 -0.00071 -0.00071 2.03265 A43 1.93013 0.00001 0.00000 -0.00007 -0.00007 1.93006 A44 1.91813 -0.00004 0.00000 -0.00019 -0.00019 1.91794 A45 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A46 1.91168 0.00001 0.00000 0.00059 0.00059 1.91226 A47 1.91280 -0.00004 0.00000 -0.00065 -0.00065 1.91216 A48 1.87228 0.00005 0.00000 0.00031 0.00031 1.87259 A49 1.84657 0.00001 0.00000 0.00069 0.00068 1.84725 A50 1.84693 -0.00004 0.00000 0.00026 0.00025 1.84718 D1 -0.00171 0.00000 0.00000 0.00177 0.00177 0.00005 D2 -2.89428 -0.00001 0.00000 0.00133 0.00133 -2.89295 D3 2.89128 0.00001 0.00000 0.00174 0.00174 2.89301 D4 -0.00129 0.00000 0.00000 0.00130 0.00130 0.00001 D5 -0.58263 0.00001 0.00000 0.00163 0.00164 -0.58099 D6 2.98829 0.00000 0.00000 -0.00100 -0.00100 2.98729 D7 1.15354 0.00001 0.00000 -0.00126 -0.00127 1.15228 D8 2.80855 0.00000 0.00000 0.00163 0.00163 2.81018 D9 0.09628 0.00000 0.00000 -0.00100 -0.00100 0.09528 D10 -1.73846 0.00000 0.00000 -0.00127 -0.00127 -1.73974 D11 0.57939 -0.00001 0.00000 0.00151 0.00151 0.58090 D12 -2.98615 -0.00001 0.00000 -0.00106 -0.00107 -2.98721 D13 -1.15124 0.00000 0.00000 -0.00121 -0.00121 -1.15245 D14 -2.81214 0.00000 0.00000 0.00191 0.00191 -2.81023 D15 -0.09449 0.00000 0.00000 -0.00066 -0.00066 -0.09515 D16 1.74042 0.00000 0.00000 -0.00081 -0.00081 1.73961 D17 -0.54198 0.00000 0.00000 -0.00845 -0.00845 -0.55043 D18 1.56744 -0.00002 0.00000 -0.00930 -0.00930 1.55814 D19 -2.71659 0.00000 0.00000 -0.00877 -0.00877 -2.72536 D20 3.01120 0.00001 0.00000 -0.00590 -0.00590 3.00530 D21 -1.16257 -0.00002 0.00000 -0.00674 -0.00675 -1.16931 D22 0.83659 0.00001 0.00000 -0.00622 -0.00622 0.83038 D23 1.21939 0.00000 0.00000 -0.00586 -0.00587 1.21353 D24 -2.95437 -0.00002 0.00000 -0.00671 -0.00671 -2.96109 D25 -0.95521 0.00000 0.00000 -0.00618 -0.00618 -0.96140 D26 1.00159 -0.00001 0.00000 -0.00521 -0.00521 0.99638 D27 -3.03516 0.00000 0.00000 -0.00479 -0.00479 -3.03995 D28 -0.99634 0.00000 0.00000 -0.00520 -0.00520 -1.00153 D29 -1.12285 0.00001 0.00000 -0.00437 -0.00437 -1.12721 D30 1.12359 0.00002 0.00000 -0.00395 -0.00395 1.11965 D31 -3.12077 0.00002 0.00000 -0.00436 -0.00435 -3.12512 D32 3.11549 -0.00001 0.00000 -0.00498 -0.00498 3.11051 D33 -0.92125 0.00000 0.00000 -0.00457 -0.00457 -0.92582 D34 1.11757 0.00001 0.00000 -0.00497 -0.00497 1.11260 D35 -0.01110 0.00000 0.00000 0.01108 0.01108 -0.00002 D36 2.08553 0.00000 0.00000 0.01172 0.01172 2.09725 D37 -2.17879 -0.00001 0.00000 0.01142 0.01142 -2.16737 D38 -2.10948 0.00001 0.00000 0.01211 0.01211 -2.09737 D39 -0.01285 0.00001 0.00000 0.01276 0.01276 -0.00009 D40 2.00602 0.00000 0.00000 0.01245 0.01245 2.01847 D41 2.15545 0.00002 0.00000 0.01182 0.01182 2.16727 D42 -2.03110 0.00002 0.00000 0.01246 0.01246 -2.01864 D43 -0.01224 0.00001 0.00000 0.01216 0.01216 -0.00008 D44 0.55906 -0.00001 0.00000 -0.00857 -0.00857 0.55049 D45 -2.99940 -0.00001 0.00000 -0.00601 -0.00601 -3.00541 D46 -1.20738 -0.00001 0.00000 -0.00593 -0.00592 -1.21330 D47 -1.54932 0.00001 0.00000 -0.00871 -0.00871 -1.55803 D48 1.17540 0.00001 0.00000 -0.00615 -0.00615 1.16926 D49 2.96743 0.00001 0.00000 -0.00606 -0.00606 2.96137 D50 2.73422 -0.00001 0.00000 -0.00875 -0.00876 2.72546 D51 -0.82425 -0.00001 0.00000 -0.00619 -0.00620 -0.83044 D52 0.96778 -0.00002 0.00000 -0.00611 -0.00611 0.96167 D53 -0.99162 0.00000 0.00000 -0.00505 -0.00504 -0.99667 D54 3.04444 0.00000 0.00000 -0.00473 -0.00473 3.03971 D55 1.00572 0.00001 0.00000 -0.00446 -0.00446 1.00127 D56 1.13142 -0.00002 0.00000 -0.00453 -0.00453 1.12688 D57 -1.11570 -0.00002 0.00000 -0.00422 -0.00422 -1.11992 D58 3.12877 -0.00001 0.00000 -0.00395 -0.00395 3.12482 D59 -3.10591 0.00000 0.00000 -0.00489 -0.00489 -3.11080 D60 0.93016 -0.00001 0.00000 -0.00457 -0.00457 0.92558 D61 -1.10856 0.00000 0.00000 -0.00430 -0.00430 -1.11286 D62 -0.00575 0.00001 0.00000 0.00592 0.00592 0.00017 D63 -1.77571 0.00002 0.00000 0.00301 0.00301 -1.77270 D64 1.91253 0.00004 0.00000 0.00553 0.00553 1.91806 D65 1.77100 -0.00001 0.00000 0.00209 0.00209 1.77309 D66 0.00105 -0.00001 0.00000 -0.00083 -0.00083 0.00022 D67 -2.59391 0.00002 0.00000 0.00170 0.00170 -2.59221 D68 -1.92212 0.00000 0.00000 0.00441 0.00441 -1.91771 D69 2.59111 0.00000 0.00000 0.00150 0.00150 2.59261 D70 -0.00384 0.00003 0.00000 0.00402 0.00402 0.00018 D71 -2.16031 0.00000 0.00000 -0.00047 -0.00047 -2.16078 D72 -0.18658 0.00000 0.00000 -0.00079 -0.00079 -0.18737 D73 2.47004 0.00001 0.00000 0.00148 0.00147 2.47152 D74 2.16526 -0.00002 0.00000 -0.00464 -0.00465 2.16061 D75 0.19255 -0.00003 0.00000 -0.00545 -0.00545 0.18710 D76 -2.46854 -0.00001 0.00000 -0.00331 -0.00331 -2.47185 D77 1.77811 0.00003 0.00000 0.00506 0.00506 1.78317 D78 -2.38130 0.00003 0.00000 0.00523 0.00523 -2.37607 D79 -0.30646 0.00001 0.00000 0.00496 0.00496 -0.30150 D80 -1.78052 0.00001 0.00000 -0.00254 -0.00254 -1.78306 D81 2.37829 0.00002 0.00000 -0.00205 -0.00205 2.37624 D82 0.30418 0.00000 0.00000 -0.00258 -0.00257 0.30160 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.021612 0.001800 NO RMS Displacement 0.004684 0.001200 NO Predicted change in Energy=-1.311888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051499 1.035109 0.076428 2 6 0 -1.051278 2.446536 0.076999 3 6 0 -1.373877 3.107732 -1.093821 4 6 0 -2.381746 2.520687 -2.060104 5 6 0 -2.381964 0.963036 -2.060724 6 6 0 -1.374238 0.374948 -1.094936 7 1 0 -0.584761 0.495089 0.896349 8 1 0 -0.584368 2.985767 0.897342 9 1 0 -1.236286 4.186674 -1.145932 10 1 0 -3.378997 2.881749 -1.773189 11 1 0 -3.379296 0.602042 -1.774003 12 1 0 -1.237033 -0.704004 -1.147842 13 1 0 -2.210438 2.913987 -3.071182 14 1 0 -2.210847 0.570476 -3.072122 15 6 0 0.450388 1.050136 -2.323847 16 6 0 0.450295 2.433551 -2.323331 17 6 0 2.312452 1.741567 -1.278592 18 1 0 0.122597 0.395903 -3.120071 19 1 0 0.122262 3.088397 -3.118945 20 1 0 3.201299 1.741777 -1.934284 21 1 0 2.610792 1.741189 -0.226503 22 8 0 1.514207 2.885635 -1.546252 23 8 0 1.514173 0.597560 -1.546949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411427 0.000000 3 C 2.401911 1.382776 0.000000 4 C 2.922545 2.518502 1.514637 0.000000 5 C 2.518483 2.922560 2.559466 1.557651 0.000000 6 C 1.382775 2.401918 2.732784 2.559456 1.514630 7 H 1.087077 2.167284 3.377778 4.009092 3.491876 8 H 2.167297 1.087077 2.145444 3.491898 4.009108 9 H 3.385361 2.134916 1.088927 2.218852 3.541365 10 H 3.499773 3.005142 2.129111 1.098724 2.181332 11 H 3.005043 3.499719 3.280677 2.181320 1.098725 12 H 2.134895 3.385357 3.814574 3.541358 2.218838 13 H 3.844577 3.387211 2.155766 1.098321 2.203782 14 H 3.387232 3.844628 3.324434 2.203794 1.098321 15 C 2.831468 3.157372 3.012409 3.202040 2.845881 16 C 3.157510 2.831338 2.300830 2.845582 3.202042 17 C 3.694770 3.694495 3.935679 4.822166 4.822384 18 H 3.464779 3.975466 3.701235 3.451082 2.777891 19 H 3.975439 3.464569 2.517922 2.777318 3.450817 20 H 4.756956 4.756718 4.848139 5.638522 5.638728 21 H 3.742017 3.741710 4.300845 5.375421 5.375640 22 O 3.555331 3.067485 2.931731 3.946604 4.375068 23 O 3.067487 3.554921 3.853197 4.374921 3.946824 6 7 8 9 10 6 C 0.000000 7 H 2.145442 0.000000 8 H 3.377786 2.490678 0.000000 9 H 3.814562 4.268864 2.458077 0.000000 10 H 3.280721 4.542063 3.866846 2.586018 0.000000 11 H 2.129075 3.866736 4.542010 4.223335 2.279707 12 H 1.088927 2.458047 4.268859 4.890678 4.223351 13 H 3.324378 4.922925 4.289340 2.505053 1.746813 14 H 2.155785 4.289359 4.922977 4.211516 2.897203 15 C 2.301165 3.427721 3.897877 3.751030 4.280446 16 C 3.012594 3.898117 3.427565 2.702640 3.894485 17 C 3.936123 3.831177 3.830704 4.311576 5.825567 18 H 2.518358 4.079438 4.831852 4.484834 4.500520 19 H 3.701206 4.831947 4.079267 2.635270 3.756671 20 H 4.848533 4.888861 4.888445 5.127493 6.680253 21 H 4.301309 3.609033 3.608470 4.650350 6.290524 22 O 3.853615 4.010819 3.222607 3.068904 4.898465 23 O 2.932029 3.222689 4.010233 4.539557 5.404796 11 12 13 14 15 11 H 0.000000 12 H 2.585947 0.000000 13 H 2.897238 4.211485 0.000000 14 H 1.746820 2.505088 2.343511 0.000000 15 C 3.894816 2.703217 3.333533 2.805737 0.000000 16 C 4.280416 3.751414 2.805280 3.333679 1.383416 17 C 5.825800 4.312396 5.004446 5.004842 2.244531 18 H 3.757345 2.635920 3.433102 2.340456 1.081406 19 H 4.500193 4.485001 2.339698 3.433004 2.212319 20 H 6.680488 5.128268 5.652744 5.653136 2.863152 21 H 6.290753 4.651193 5.719433 5.719818 3.089297 22 O 5.404909 4.540216 4.024822 4.643734 2.259518 23 O 4.898736 3.069608 4.643474 4.025253 1.392851 16 17 18 19 20 16 C 0.000000 17 C 2.244538 0.000000 18 H 2.212282 3.161854 0.000000 19 H 1.081402 3.161927 2.692494 0.000000 20 H 2.863204 1.104528 3.563127 3.563324 0.000000 21 H 3.089304 1.093571 4.046436 4.046477 1.806990 22 O 1.392889 1.420468 3.257645 2.109974 2.074912 23 O 2.259529 1.420570 2.109943 3.257738 2.075008 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062532 2.288076 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 -0.813669 -0.706135 1.466556 2 6 0 -0.813363 0.705291 1.466927 3 6 0 -1.102545 1.366337 0.287324 4 6 0 -2.082619 0.779217 -0.707096 5 6 0 -2.082932 -0.778434 -0.707496 6 6 0 -1.103073 -1.366447 0.286597 7 1 0 -0.370435 -1.246067 2.299474 8 1 0 -0.369891 1.244611 2.300115 9 1 0 -0.963452 2.445261 0.238983 10 1 0 -3.087587 1.140390 -0.448660 11 1 0 -3.088028 -1.139318 -0.449151 12 1 0 -0.964499 -2.445417 0.237765 13 1 0 -1.882648 1.172356 -1.712961 14 1 0 -1.883200 -1.171155 -1.713571 15 6 0 0.755754 -0.691566 -0.890117 16 6 0 0.755747 0.691850 -0.889806 17 6 0 2.587444 -0.000107 0.207478 18 1 0 0.450652 -1.345894 -1.695230 19 1 0 0.450480 1.346600 -1.694507 20 1 0 3.494548 -0.000055 -0.422716 21 1 0 2.855797 -0.000350 1.267612 22 8 0 1.797202 1.143976 -0.082902 23 8 0 1.797023 -1.144100 -0.083267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534489 0.9990949 0.9274629 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 649.1511287634 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001855 0.000007 0.000504 Ang= -0.22 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) = -500.490586525 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 0.000002751 -0.000000876 -0.000002939 2 6 -0.000008216 0.000002043 0.000004054 3 6 0.000006151 -0.000002552 -0.000009806 4 6 -0.000001986 0.000005528 0.000001459 5 6 0.000002401 -0.000002204 0.000001728 6 6 -0.000001364 0.000001879 0.000003091 7 1 -0.000001505 -0.000000758 0.000000246 8 1 -0.000002324 -0.000000369 0.000000319 9 1 -0.000004402 0.000000253 0.000001914 10 1 0.000001448 0.000001692 -0.000001880 11 1 0.000000668 -0.000002382 -0.000004112 12 1 0.000003430 0.000000533 -0.000004778 13 1 -0.000000677 0.000001804 -0.000000329 14 1 0.000001659 -0.000001196 0.000000572 15 6 -0.000008161 0.000003906 -0.000003167 16 6 0.000014399 -0.000010413 0.000019513 17 6 -0.000005374 -0.000033148 -0.000004285 18 1 -0.000005260 -0.000001648 0.000004554 19 1 0.000009765 -0.000003021 -0.000005013 20 1 0.000001426 -0.000004222 0.000002957 21 1 -0.000002097 0.000002782 0.000000647 22 8 -0.000020061 0.000024061 -0.000003360 23 8 0.000017333 0.000018307 -0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033148 RMS 0.000007805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022494 RMS 0.000003288 Search for a saddle point. Step number 14 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 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00060 0.00241 0.00333 0.00539 Eigenvalues --- 0.01346 0.01444 0.01494 0.01604 0.02306 Eigenvalues --- 0.02397 0.02528 0.02818 0.03210 0.03536 Eigenvalues --- 0.03626 0.04080 0.04362 0.04642 0.05167 Eigenvalues --- 0.05189 0.05467 0.06968 0.07199 0.07498 Eigenvalues --- 0.07504 0.07955 0.08524 0.09160 0.09470 Eigenvalues --- 0.09544 0.10220 0.10660 0.10970 0.11804 Eigenvalues --- 0.11867 0.12642 0.14567 0.18598 0.18946 Eigenvalues --- 0.23088 0.25502 0.25822 0.25893 0.28656 Eigenvalues --- 0.29193 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31938 0.32768 0.33981 0.35267 0.35272 Eigenvalues --- 0.35973 0.36065 0.37336 0.38793 0.39097 Eigenvalues --- 0.41551 0.41601 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.56563 -0.55873 0.17535 -0.17376 -0.15525 D76 R17 D5 D11 D65 1 0.15342 0.12325 -0.11822 0.11616 0.11302 RFO step: Lambda0=8.788112946D-11 Lambda=-2.53125545D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012772 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R2 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61307 0.00000 0.00000 0.00001 0.00001 2.61307 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34794 0.00001 0.00000 0.00001 0.00001 4.34794 R9 2.94353 0.00000 0.00000 0.00002 0.00002 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34857 -0.00001 0.00000 0.00010 0.00010 4.34867 R17 2.61428 0.00000 0.00000 -0.00003 -0.00003 2.61425 R18 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R19 2.63211 0.00000 0.00000 0.00000 0.00000 2.63211 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63218 -0.00001 0.00000 -0.00006 -0.00006 2.63212 R22 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R23 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R24 2.68430 0.00002 0.00000 0.00015 0.00015 2.68444 R25 2.68449 -0.00002 0.00000 -0.00013 -0.00013 2.68435 A1 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A2 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09667 A4 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A5 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A7 2.10608 0.00000 0.00000 -0.00004 -0.00004 2.10604 A8 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07694 A9 1.69853 0.00000 0.00000 0.00002 0.00002 1.69855 A10 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A11 1.64395 0.00000 0.00000 0.00008 0.00008 1.64403 A12 1.73613 0.00000 0.00000 0.00008 0.00008 1.73621 A13 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A14 1.88599 0.00000 0.00000 -0.00003 -0.00003 1.88596 A15 1.92273 0.00000 0.00000 0.00002 0.00002 1.92275 A16 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A17 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A18 1.83826 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.90560 0.00000 0.00000 0.00003 0.00003 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88595 0.00000 0.00000 0.00003 0.00003 1.88598 A23 1.92276 0.00000 0.00000 -0.00003 -0.00003 1.92273 A24 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 A25 2.10606 0.00000 0.00000 0.00004 0.00004 2.10610 A26 2.07692 0.00000 0.00000 0.00003 0.00003 2.07696 A27 1.69839 0.00000 0.00000 0.00004 0.00004 1.69842 A28 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A29 1.64396 0.00000 0.00000 -0.00011 -0.00011 1.64385 A30 1.73642 0.00000 0.00000 -0.00010 -0.00010 1.73632 A31 1.86833 0.00000 0.00000 -0.00002 -0.00002 1.86830 A32 1.54615 0.00000 0.00000 -0.00015 -0.00015 1.54599 A33 1.78480 0.00000 0.00000 0.00007 0.00007 1.78487 A34 2.22086 0.00000 0.00000 0.00007 0.00007 2.22093 A35 1.90157 0.00000 0.00000 0.00000 0.00000 1.90156 A36 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 A37 1.86844 0.00000 0.00000 0.00002 0.00002 1.86846 A38 1.54601 0.00000 0.00000 0.00012 0.00012 1.54613 A39 1.78478 0.00000 0.00000 0.00000 0.00000 1.78478 A40 2.22094 0.00000 0.00000 -0.00011 -0.00011 2.22083 A41 1.90151 0.00001 0.00000 0.00004 0.00004 1.90156 A42 2.03265 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93004 A44 1.91794 0.00000 0.00000 0.00003 0.00003 1.91797 A45 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A46 1.91226 0.00000 0.00000 -0.00010 -0.00010 1.91217 A47 1.91216 0.00000 0.00000 0.00006 0.00006 1.91222 A48 1.87259 0.00000 0.00000 0.00002 0.00002 1.87261 A49 1.84725 -0.00001 0.00000 -0.00005 -0.00005 1.84720 A50 1.84718 0.00000 0.00000 0.00004 0.00004 1.84722 D1 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D2 -2.89295 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D3 2.89301 0.00000 0.00000 -0.00002 -0.00002 2.89300 D4 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D5 -0.58099 0.00000 0.00000 0.00012 0.00012 -0.58088 D6 2.98729 0.00000 0.00000 -0.00007 -0.00007 2.98722 D7 1.15228 0.00000 0.00000 0.00002 0.00002 1.15229 D8 2.81018 0.00000 0.00000 0.00004 0.00004 2.81022 D9 0.09528 0.00000 0.00000 -0.00014 -0.00014 0.09513 D10 -1.73974 0.00000 0.00000 -0.00006 -0.00006 -1.73980 D11 0.58090 0.00000 0.00000 0.00015 0.00015 0.58105 D12 -2.98721 0.00000 0.00000 -0.00005 -0.00005 -2.98726 D13 -1.15245 0.00000 0.00000 0.00005 0.00005 -1.15240 D14 -2.81023 0.00000 0.00000 0.00009 0.00009 -2.81014 D15 -0.09515 0.00000 0.00000 -0.00011 -0.00011 -0.09526 D16 1.73961 0.00000 0.00000 -0.00001 -0.00001 1.73960 D17 -0.55043 0.00000 0.00000 -0.00023 -0.00023 -0.55066 D18 1.55814 0.00000 0.00000 -0.00024 -0.00024 1.55790 D19 -2.72536 0.00000 0.00000 -0.00025 -0.00025 -2.72561 D20 3.00530 0.00000 0.00000 -0.00004 -0.00004 3.00526 D21 -1.16931 0.00000 0.00000 -0.00005 -0.00005 -1.16937 D22 0.83038 0.00000 0.00000 -0.00006 -0.00006 0.83031 D23 1.21353 0.00000 0.00000 -0.00017 -0.00017 1.21336 D24 -2.96109 0.00000 0.00000 -0.00018 -0.00018 -2.96127 D25 -0.96140 0.00000 0.00000 -0.00019 -0.00019 -0.96159 D26 0.99638 0.00000 0.00000 0.00013 0.00013 0.99651 D27 -3.03995 0.00000 0.00000 0.00006 0.00006 -3.03989 D28 -1.00153 0.00000 0.00000 0.00007 0.00007 -1.00146 D29 -1.12721 0.00000 0.00000 0.00015 0.00015 -1.12706 D30 1.11965 0.00000 0.00000 0.00009 0.00009 1.11973 D31 -3.12512 0.00000 0.00000 0.00010 0.00010 -3.12503 D32 3.11051 0.00000 0.00000 0.00014 0.00014 3.11065 D33 -0.92582 0.00000 0.00000 0.00007 0.00007 -0.92575 D34 1.11260 0.00000 0.00000 0.00008 0.00008 1.11268 D35 -0.00002 0.00000 0.00000 0.00024 0.00024 0.00022 D36 2.09725 0.00000 0.00000 0.00030 0.00030 2.09755 D37 -2.16737 0.00000 0.00000 0.00028 0.00028 -2.16709 D38 -2.09737 0.00000 0.00000 0.00028 0.00028 -2.09709 D39 -0.00009 0.00000 0.00000 0.00034 0.00034 0.00025 D40 2.01847 0.00000 0.00000 0.00032 0.00032 2.01879 D41 2.16727 0.00000 0.00000 0.00027 0.00027 2.16754 D42 -2.01864 0.00000 0.00000 0.00033 0.00033 -2.01831 D43 -0.00008 0.00000 0.00000 0.00031 0.00031 0.00023 D44 0.55049 0.00000 0.00000 -0.00020 -0.00020 0.55029 D45 -3.00541 0.00000 0.00000 -0.00001 -0.00001 -3.00542 D46 -1.21330 0.00000 0.00000 -0.00018 -0.00018 -1.21348 D47 -1.55803 0.00000 0.00000 -0.00025 -0.00025 -1.55828 D48 1.16926 0.00000 0.00000 -0.00007 -0.00007 1.16919 D49 2.96137 0.00000 0.00000 -0.00024 -0.00024 2.96113 D50 2.72546 0.00000 0.00000 -0.00022 -0.00022 2.72524 D51 -0.83044 0.00000 0.00000 -0.00003 -0.00003 -0.83047 D52 0.96167 0.00000 0.00000 -0.00020 -0.00020 0.96147 D53 -0.99667 0.00000 0.00000 0.00015 0.00015 -0.99652 D54 3.03971 0.00000 0.00000 0.00014 0.00014 3.03985 D55 1.00127 0.00000 0.00000 0.00017 0.00017 1.00143 D56 1.12688 0.00000 0.00000 0.00017 0.00017 1.12706 D57 -1.11992 0.00000 0.00000 0.00016 0.00016 -1.11976 D58 3.12482 0.00000 0.00000 0.00019 0.00019 3.12501 D59 -3.11080 0.00000 0.00000 0.00013 0.00013 -3.11067 D60 0.92558 0.00000 0.00000 0.00012 0.00012 0.92570 D61 -1.11286 0.00000 0.00000 0.00015 0.00015 -1.11272 D62 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00002 D63 -1.77270 0.00000 0.00000 -0.00028 -0.00028 -1.77298 D64 1.91806 0.00000 0.00000 -0.00013 -0.00013 1.91793 D65 1.77309 0.00000 0.00000 -0.00035 -0.00035 1.77274 D66 0.00022 0.00000 0.00000 -0.00047 -0.00047 -0.00025 D67 -2.59221 0.00000 0.00000 -0.00032 -0.00032 -2.59253 D68 -1.91771 0.00000 0.00000 -0.00023 -0.00023 -1.91793 D69 2.59261 0.00000 0.00000 -0.00035 -0.00035 2.59226 D70 0.00018 0.00000 0.00000 -0.00020 -0.00020 -0.00002 D71 -2.16078 0.00000 0.00000 0.00023 0.00023 -2.16055 D72 -0.18737 0.00000 0.00000 0.00024 0.00024 -0.18713 D73 2.47152 0.00000 0.00000 0.00037 0.00037 2.47189 D74 2.16061 0.00000 0.00000 0.00009 0.00009 2.16070 D75 0.18710 0.00000 0.00000 0.00005 0.00005 0.18715 D76 -2.47185 0.00000 0.00000 0.00022 0.00022 -2.47163 D77 1.78317 0.00000 0.00000 0.00012 0.00012 1.78330 D78 -2.37607 0.00000 0.00000 0.00006 0.00006 -2.37600 D79 -0.30150 0.00000 0.00000 0.00010 0.00010 -0.30140 D80 -1.78306 0.00000 0.00000 -0.00025 -0.00025 -1.78332 D81 2.37624 0.00000 0.00000 -0.00028 -0.00028 2.37596 D82 0.30160 0.00000 0.00000 -0.00021 -0.00021 0.30139 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.261232D-08 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(3,16) 2.3008 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3012 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5416 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7616 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1307 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.541 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7627 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1307 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6696 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0009 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3188 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9493 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1912 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4728 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8257 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0594 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.1641 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1836 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9619 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.3244 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1826 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9629 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.057 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.1661 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.325 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6686 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9989 -DE/DX = 0.0 ! ! A27 A(1,6,15) 97.3104 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9487 -DE/DX = 0.0 ! ! A29 A(5,6,15) 94.1921 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.4897 -DE/DX = 0.0 ! ! A31 A(6,15,16) 107.0472 -DE/DX = 0.0 ! ! A32 A(6,15,18) 88.5876 -DE/DX = 0.0 ! ! A33 A(6,15,23) 102.2615 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.246 -DE/DX = 0.0 ! ! A35 A(16,15,23) 108.9517 -DE/DX = 0.0 ! ! A36 A(18,15,23) 116.4623 -DE/DX = 0.0 ! ! A37 A(3,16,15) 107.0538 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.58 -DE/DX = 0.0 ! ! A39 A(3,16,22) 102.2602 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.2503 -DE/DX = 0.0 ! ! A41 A(15,16,22) 108.9487 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4623 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.584 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.8898 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.8904 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.5647 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.5585 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.2913 -DE/DX = 0.0 ! ! A49 A(16,22,17) 105.8397 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8358 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7538 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7574 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2885 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1592 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 66.0206 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0112 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.4589 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -99.6797 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2831 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1548 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0305 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0141 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4519 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6724 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5375 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2748 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -156.1514 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.191 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.9967 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 47.5771 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5299 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.6579 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -55.084 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 57.0881 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.1763 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -57.3836 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -64.5847 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1509 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -179.0564 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) 178.2189 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -53.0455 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 63.7471 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0014 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1637 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -124.1813 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1703 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0053 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6498 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 124.1754 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6596 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0045 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5409 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.1973 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -69.5168 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.2683 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 66.9935 -DE/DX = 0.0 ! ! D49 D(11,5,6,15) 169.674 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 156.1574 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -47.5808 -DE/DX = 0.0 ! ! D52 D(14,5,6,15) 55.0997 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -57.1049 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) 174.1627 -DE/DX = 0.0 ! ! D55 D(1,6,15,23) 57.3683 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 64.5657 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -64.1667 -DE/DX = 0.0 ! ! D58 D(5,6,15,23) 179.0388 -DE/DX = 0.0 ! ! D59 D(12,6,15,16) -178.2355 -DE/DX = 0.0 ! ! D60 D(12,6,15,18) 53.0321 -DE/DX = 0.0 ! ! D61 D(12,6,15,23) -63.7624 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.01 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -101.568 -DE/DX = 0.0 ! ! D64 D(6,15,16,22) 109.8968 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 101.5906 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0126 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) -148.5226 -DE/DX = 0.0 ! ! D68 D(23,15,16,3) -109.8765 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) 148.5455 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0103 -DE/DX = 0.0 ! ! D71 D(6,15,23,17) -123.8036 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) -10.7355 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 141.6076 -DE/DX = 0.0 ! ! D74 D(3,16,22,17) 123.794 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) 10.7203 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) -141.6266 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 102.1682 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -136.1386 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) -17.2747 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -102.162 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 136.1484 -DE/DX = 0.0 ! ! D82 D(22,17,23,15) 17.2805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051499 1.035109 0.076428 2 6 0 -1.051278 2.446536 0.076999 3 6 0 -1.373877 3.107732 -1.093821 4 6 0 -2.381746 2.520687 -2.060104 5 6 0 -2.381964 0.963036 -2.060724 6 6 0 -1.374238 0.374948 -1.094936 7 1 0 -0.584761 0.495089 0.896349 8 1 0 -0.584368 2.985767 0.897342 9 1 0 -1.236286 4.186674 -1.145932 10 1 0 -3.378997 2.881749 -1.773189 11 1 0 -3.379296 0.602042 -1.774003 12 1 0 -1.237033 -0.704004 -1.147842 13 1 0 -2.210438 2.913987 -3.071182 14 1 0 -2.210847 0.570476 -3.072122 15 6 0 0.450388 1.050136 -2.323847 16 6 0 0.450295 2.433551 -2.323331 17 6 0 2.312452 1.741567 -1.278592 18 1 0 0.122597 0.395903 -3.120071 19 1 0 0.122262 3.088397 -3.118945 20 1 0 3.201299 1.741777 -1.934284 21 1 0 2.610792 1.741189 -0.226503 22 8 0 1.514207 2.885635 -1.546252 23 8 0 1.514173 0.597560 -1.546949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411427 0.000000 3 C 2.401911 1.382776 0.000000 4 C 2.922545 2.518502 1.514637 0.000000 5 C 2.518483 2.922560 2.559466 1.557651 0.000000 6 C 1.382775 2.401918 2.732784 2.559456 1.514630 7 H 1.087077 2.167284 3.377778 4.009092 3.491876 8 H 2.167297 1.087077 2.145444 3.491898 4.009108 9 H 3.385361 2.134916 1.088927 2.218852 3.541365 10 H 3.499773 3.005142 2.129111 1.098724 2.181332 11 H 3.005043 3.499719 3.280677 2.181320 1.098725 12 H 2.134895 3.385357 3.814574 3.541358 2.218838 13 H 3.844577 3.387211 2.155766 1.098321 2.203782 14 H 3.387232 3.844628 3.324434 2.203794 1.098321 15 C 2.831468 3.157372 3.012409 3.202040 2.845881 16 C 3.157510 2.831338 2.300830 2.845582 3.202042 17 C 3.694770 3.694495 3.935679 4.822166 4.822384 18 H 3.464779 3.975466 3.701235 3.451082 2.777891 19 H 3.975439 3.464569 2.517922 2.777318 3.450817 20 H 4.756956 4.756718 4.848139 5.638522 5.638728 21 H 3.742017 3.741710 4.300845 5.375421 5.375640 22 O 3.555331 3.067485 2.931731 3.946604 4.375068 23 O 3.067487 3.554921 3.853197 4.374921 3.946824 6 7 8 9 10 6 C 0.000000 7 H 2.145442 0.000000 8 H 3.377786 2.490678 0.000000 9 H 3.814562 4.268864 2.458077 0.000000 10 H 3.280721 4.542063 3.866846 2.586018 0.000000 11 H 2.129075 3.866736 4.542010 4.223335 2.279707 12 H 1.088927 2.458047 4.268859 4.890678 4.223351 13 H 3.324378 4.922925 4.289340 2.505053 1.746813 14 H 2.155785 4.289359 4.922977 4.211516 2.897203 15 C 2.301165 3.427721 3.897877 3.751030 4.280446 16 C 3.012594 3.898117 3.427565 2.702640 3.894485 17 C 3.936123 3.831177 3.830704 4.311576 5.825567 18 H 2.518358 4.079438 4.831852 4.484834 4.500520 19 H 3.701206 4.831947 4.079267 2.635270 3.756671 20 H 4.848533 4.888861 4.888445 5.127493 6.680253 21 H 4.301309 3.609033 3.608470 4.650350 6.290524 22 O 3.853615 4.010819 3.222607 3.068904 4.898465 23 O 2.932029 3.222689 4.010233 4.539557 5.404796 11 12 13 14 15 11 H 0.000000 12 H 2.585947 0.000000 13 H 2.897238 4.211485 0.000000 14 H 1.746820 2.505088 2.343511 0.000000 15 C 3.894816 2.703217 3.333533 2.805737 0.000000 16 C 4.280416 3.751414 2.805280 3.333679 1.383416 17 C 5.825800 4.312396 5.004446 5.004842 2.244531 18 H 3.757345 2.635920 3.433102 2.340456 1.081406 19 H 4.500193 4.485001 2.339698 3.433004 2.212319 20 H 6.680488 5.128268 5.652744 5.653136 2.863152 21 H 6.290753 4.651193 5.719433 5.719818 3.089297 22 O 5.404909 4.540216 4.024822 4.643734 2.259518 23 O 4.898736 3.069608 4.643474 4.025253 1.392851 16 17 18 19 20 16 C 0.000000 17 C 2.244538 0.000000 18 H 2.212282 3.161854 0.000000 19 H 1.081402 3.161927 2.692494 0.000000 20 H 2.863204 1.104528 3.563127 3.563324 0.000000 21 H 3.089304 1.093571 4.046436 4.046477 1.806990 22 O 1.392889 1.420468 3.257645 2.109974 2.074912 23 O 2.259529 1.420570 2.109943 3.257738 2.075008 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062532 2.288076 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 -0.813669 -0.706135 1.466556 2 6 0 -0.813363 0.705291 1.466927 3 6 0 -1.102545 1.366337 0.287324 4 6 0 -2.082619 0.779217 -0.707096 5 6 0 -2.082932 -0.778434 -0.707496 6 6 0 -1.103073 -1.366447 0.286597 7 1 0 -0.370435 -1.246067 2.299474 8 1 0 -0.369891 1.244611 2.300115 9 1 0 -0.963452 2.445261 0.238983 10 1 0 -3.087587 1.140390 -0.448660 11 1 0 -3.088028 -1.139318 -0.449151 12 1 0 -0.964499 -2.445417 0.237765 13 1 0 -1.882648 1.172356 -1.712961 14 1 0 -1.883200 -1.171155 -1.713571 15 6 0 0.755754 -0.691566 -0.890117 16 6 0 0.755747 0.691850 -0.889806 17 6 0 2.587444 -0.000107 0.207478 18 1 0 0.450652 -1.345894 -1.695230 19 1 0 0.450480 1.346600 -1.694507 20 1 0 3.494548 -0.000055 -0.422716 21 1 0 2.855797 -0.000350 1.267612 22 8 0 1.797202 1.143976 -0.082902 23 8 0 1.797023 -1.144100 -0.083267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534489 0.9990949 0.9274629 ********************************************************************** 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 -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -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 -- -0.32849 -0.32252 -0.31725 -0.27464 -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 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 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 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98559 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07613 1.12043 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19962 1.20299 1.25152 1.29000 Alpha virt. eigenvalues -- 1.31432 1.32935 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56389 1.58414 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18121 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27964 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69190 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80348 2.88868 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863728 0.513853 -0.040449 -0.030116 -0.024797 0.567553 2 C 0.513853 4.863743 0.567546 -0.024794 -0.030117 -0.040455 3 C -0.040449 0.567546 4.996780 0.371235 -0.035090 -0.023076 4 C -0.030116 -0.024794 0.371235 5.075093 0.329151 -0.035093 5 C -0.024797 -0.030117 -0.035090 0.329151 5.075062 0.371243 6 C 0.567553 -0.040455 -0.023076 -0.035093 0.371243 4.996725 7 H 0.366953 -0.050070 0.005863 -0.000116 0.005622 -0.049075 8 H -0.050071 0.366956 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038390 0.361727 -0.053189 0.005215 0.000197 10 H 0.001827 -0.005804 -0.034285 0.368638 -0.035154 0.002206 11 H -0.005807 0.001827 0.002205 -0.035157 0.368644 -0.034294 12 H -0.038392 0.007059 0.000197 0.005215 -0.053190 0.361729 13 H 0.000899 0.003490 -0.037713 0.356912 -0.028747 0.001629 14 H 0.003489 0.000899 0.001629 -0.028745 0.356913 -0.037703 15 C -0.014274 -0.027144 -0.005107 -0.008677 -0.016322 0.108684 16 C -0.027139 -0.014289 0.108702 -0.016342 -0.008677 -0.005093 17 C 0.002093 0.002095 0.001062 0.000003 0.000003 0.001062 18 H -0.000242 0.001155 0.001567 0.000178 -0.002064 -0.025376 19 H 0.001155 -0.000241 -0.025397 -0.002067 0.000177 0.001566 20 H 0.000173 0.000173 -0.000105 0.000003 0.000003 -0.000104 21 H -0.000027 -0.000026 0.000223 -0.000003 -0.000003 0.000223 22 O 0.002493 0.001622 -0.020458 0.000367 0.000172 -0.000062 23 O 0.001625 0.002498 -0.000064 0.000172 0.000367 -0.020443 7 8 9 10 11 12 1 C 0.366953 -0.050071 0.007059 0.001827 -0.005807 -0.038392 2 C -0.050070 0.366956 -0.038390 -0.005804 0.001827 0.007059 3 C 0.005863 -0.049076 0.361727 -0.034285 0.002205 0.000197 4 C -0.000116 0.005622 -0.053189 0.368638 -0.035157 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035154 0.368644 -0.053190 6 C -0.049075 0.005863 0.000197 0.002206 -0.034294 0.361729 7 H 0.612032 -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 8 H -0.007056 0.612032 -0.007911 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610150 -0.000543 -0.000109 -0.000003 10 H -0.000002 -0.000064 -0.000543 0.601473 -0.010680 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010680 0.601479 -0.000542 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000542 0.610159 13 H 0.000016 -0.000185 -0.001211 -0.043448 0.004712 -0.000165 14 H -0.000185 0.000016 -0.000165 0.004711 -0.043448 -0.001212 15 C 0.000046 0.000247 0.000945 0.000388 0.002106 -0.008920 16 C 0.000247 0.000046 -0.008932 0.002107 0.000388 0.000944 17 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 18 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000007 19 H 0.000012 -0.000105 0.000006 -0.000275 0.000014 -0.000045 20 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 21 H 0.000088 0.000088 0.000003 0.000000 0.000000 0.000003 22 O -0.000013 0.000455 0.000696 -0.000024 -0.000001 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000001 -0.000024 0.000693 13 14 15 16 17 18 1 C 0.000899 0.003489 -0.014274 -0.027139 0.002093 -0.000242 2 C 0.003490 0.000899 -0.027144 -0.014289 0.002095 0.001155 3 C -0.037713 0.001629 -0.005107 0.108702 0.001062 0.001567 4 C 0.356912 -0.028745 -0.008677 -0.016342 0.000003 0.000178 5 C -0.028747 0.356913 -0.016322 -0.008677 0.000003 -0.002064 6 C 0.001629 -0.037703 0.108684 -0.005093 0.001062 -0.025376 7 H 0.000016 -0.000185 0.000046 0.000247 0.000109 -0.000105 8 H -0.000185 0.000016 0.000247 0.000046 0.000109 0.000012 9 H -0.001211 -0.000165 0.000945 -0.008932 -0.000074 -0.000045 10 H -0.043448 0.004711 0.000388 0.002107 0.000000 0.000014 11 H 0.004712 -0.043448 0.002106 0.000388 0.000000 -0.000275 12 H -0.000165 -0.001212 -0.008920 0.000944 -0.000074 0.000007 13 H 0.625252 -0.011487 0.000464 -0.005292 -0.000011 -0.000510 14 H -0.011487 0.625237 -0.005285 0.000464 -0.000011 0.007906 15 C 0.000464 -0.005285 4.925812 0.511366 -0.062511 0.363417 16 C -0.005292 0.000464 0.511366 4.925885 -0.062512 -0.045556 17 C -0.000011 -0.000011 -0.062511 -0.062512 4.653398 0.005511 18 H -0.000510 0.007906 0.363417 -0.045556 0.005511 0.566954 19 H 0.007917 -0.000511 -0.045545 0.363405 0.005510 -0.000242 20 H 0.000001 0.000001 0.005053 0.005052 0.344923 0.000722 21 H -0.000001 -0.000001 0.005087 0.005086 0.370048 -0.000316 22 O 0.000142 -0.000004 -0.040901 0.232639 0.265686 0.002094 23 O -0.000004 0.000142 0.232653 -0.040895 0.265653 -0.034868 19 20 21 22 23 1 C 0.001155 0.000173 -0.000027 0.002493 0.001625 2 C -0.000241 0.000173 -0.000026 0.001622 0.002498 3 C -0.025397 -0.000105 0.000223 -0.020458 -0.000064 4 C -0.002067 0.000003 -0.000003 0.000367 0.000172 5 C 0.000177 0.000003 -0.000003 0.000172 0.000367 6 C 0.001566 -0.000104 0.000223 -0.000062 -0.020443 7 H 0.000012 0.000002 0.000088 -0.000013 0.000455 8 H -0.000105 0.000002 0.000088 0.000455 -0.000013 9 H 0.000006 0.000000 0.000003 0.000696 -0.000014 10 H -0.000275 0.000000 0.000000 -0.000024 -0.000001 11 H 0.000014 0.000000 0.000000 -0.000001 -0.000024 12 H -0.000045 0.000000 0.000003 -0.000014 0.000693 13 H 0.007917 0.000001 -0.000001 0.000142 -0.000004 14 H -0.000511 0.000001 -0.000001 -0.000004 0.000142 15 C -0.045545 0.005053 0.005087 -0.040901 0.232653 16 C 0.363405 0.005052 0.005086 0.232639 -0.040895 17 C 0.005510 0.344923 0.370048 0.265686 0.265653 18 H -0.000242 0.000722 -0.000316 0.002094 -0.034868 19 H 0.566950 0.000721 -0.000316 -0.034862 0.002095 20 H 0.000721 0.685962 -0.067644 -0.050481 -0.050466 21 H -0.000316 -0.067644 0.603065 -0.034080 -0.034078 22 O -0.034862 -0.050481 -0.034080 8.198887 -0.046021 23 O 0.002095 -0.050466 -0.034078 -0.046021 8.198878 Mulliken charges: 1 1 C -0.101589 2 C -0.101586 3 C -0.147916 4 C -0.278289 5 C -0.278294 6 C -0.147905 7 H 0.123299 8 H 0.123299 9 H 0.124733 10 H 0.149024 11 H 0.149026 12 H 0.124716 13 H 0.127341 14 H 0.127350 15 C 0.078417 16 C 0.078396 17 C 0.207925 18 H 0.160062 19 H 0.160075 20 H 0.126010 21 H 0.152579 22 O -0.478333 23 O -0.478341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021710 2 C 0.021713 3 C -0.023182 4 C -0.001924 5 C -0.001918 6 C -0.023189 15 C 0.238479 16 C 0.238472 17 C 0.486514 22 O -0.478333 23 O -0.478341 Electronic spatial extent (au): = 1485.1258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0005 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3030 ZZ= -62.1439 XY= -0.0003 XZ= 2.8242 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3016 ZZ= 1.8575 XY= -0.0003 XZ= 2.8242 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7681 YYY= 0.0020 ZZZ= -0.9049 XYY= -4.0789 XXY= -0.0022 XXZ= 0.4507 XZZ= 11.0208 YZZ= -0.0029 YYZ= -2.8062 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8597 YYYY= -453.5169 ZZZZ= -374.8141 XXXY= -0.0113 XXXZ= 18.8545 YYYX= 0.0063 YYYZ= -0.0028 ZZZX= 10.3987 ZZZY= 0.0030 XXYY= -281.2143 XXZZ= -255.2181 YYZZ= -134.4988 XXYZ= -0.0009 YYXZ= 1.1864 ZZXY= -0.0005 N-N= 6.491511287634D+02 E-N=-2.463410055315D+03 KE= 4.958692360663D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|MMN115|14-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||excersie2_transitionstate_endo_berry_opt _trial1_b3lyp||0,1|C,-1.0514985501,1.0351093736,0.0764283413|C,-1.0512 784635,2.4465360499,0.0769989334|C,-1.3738766706,3.1077324144,-1.09382 0866|C,-2.3817461107,2.5206867409,-2.0601037498|C,-2.3819641623,0.9630 359203,-2.0607243282|C,-1.3742384769,0.3749483467,-1.0949359671|H,-0.5 847606778,0.4950886267,0.8963485723|H,-0.5843682809,2.9857668138,0.897 3418622|H,-1.2362857762,4.1866740922,-1.1459319787|H,-3.3789967087,2.8 817490749,-1.7731887194|H,-3.3792961643,0.6020418213,-1.7740032792|H,- 1.2370334026,-0.7040039585,-1.1478418311|H,-2.2104379521,2.9139866441, -3.0711815999|H,-2.2108471723,0.570476194,-3.0721217658|C,0.4503876244 ,1.0501357742,-2.3238470643|C,0.4502950226,2.4335514845,-2.3233310183| C,2.3124521811,1.7415669092,-1.2785917832|H,0.1225967883,0.3959028536, -3.1200706597|H,0.122261846,3.088396664,-3.1189452466|H,3.2012993689,1 .7417768186,-1.9342838958|H,2.6107924373,1.7411887897,-0.2265033436|O, 1.5142069205,2.885634918,-1.5462515718|O,1.514173,0.597559504,-1.54694 90406||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=9.337e- 009|RMSF=7.805e-006|Dipole=-0.0623414,0.0002665,-0.4249075|Quadrupole= 0.450235,-1.7112179,1.2609829,-0.0004466,2.1261231,-0.0010154|PG=C01 [ X(C9H12O2)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 30 minutes 20.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 16:01:57 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.chk" ----------------------------------------------------- excersie2_transitionstate_endo_berry_opt_trial1_b3lyp ----------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0514985501,1.0351093736,0.0764283413 C,0,-1.0512784635,2.4465360499,0.0769989334 C,0,-1.3738766706,3.1077324144,-1.093820866 C,0,-2.3817461107,2.5206867409,-2.0601037498 C,0,-2.3819641623,0.9630359203,-2.0607243282 C,0,-1.3742384769,0.3749483467,-1.0949359671 H,0,-0.5847606778,0.4950886267,0.8963485723 H,0,-0.5843682809,2.9857668138,0.8973418622 H,0,-1.2362857762,4.1866740922,-1.1459319787 H,0,-3.3789967087,2.8817490749,-1.7731887194 H,0,-3.3792961643,0.6020418213,-1.7740032792 H,0,-1.2370334026,-0.7040039585,-1.1478418311 H,0,-2.2104379521,2.9139866441,-3.0711815999 H,0,-2.2108471723,0.570476194,-3.0721217658 C,0,0.4503876244,1.0501357742,-2.3238470643 C,0,0.4502950226,2.4335514845,-2.3233310183 C,0,2.3124521811,1.7415669092,-1.2785917832 H,0,0.1225967883,0.3959028536,-3.1200706597 H,0,0.122261846,3.088396664,-3.1189452466 H,0,3.2012993689,1.7417768186,-1.9342838958 H,0,2.6107924373,1.7411887897,-0.2265033436 O,0,1.5142069205,2.885634918,-1.5462515718 O,0,1.514173,0.597559504,-1.5469490406 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(3,16) 2.3008 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3012 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.1045 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0936 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5416 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7616 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1307 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.541 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7627 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1307 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6696 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0009 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.3188 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9493 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1912 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.4728 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8257 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0594 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 110.1641 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.1836 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.9619 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3244 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8254 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.1826 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.9629 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.057 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 110.1661 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.325 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6686 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 118.9989 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 97.3104 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9487 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 94.1921 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 99.4897 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 107.0472 calculate D2E/DX2 analytically ! ! A32 A(6,15,18) 88.5876 calculate D2E/DX2 analytically ! ! A33 A(6,15,23) 102.2615 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 127.246 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 108.9517 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 116.4623 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 107.0538 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.58 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 102.2602 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 127.2503 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 108.9487 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 116.4623 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.584 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.8898 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.8904 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.5647 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.5585 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 107.2913 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 105.8397 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 105.8358 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0031 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.7538 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.7574 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.2885 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.1592 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 66.0206 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 161.0112 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.4589 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) -99.6797 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.2831 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.1548 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.0305 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -161.0141 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.4519 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 99.6724 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.5375 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 89.2748 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -156.1514 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.191 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.9967 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 47.5771 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 69.5299 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.6579 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -55.084 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 57.0881 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -174.1763 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -57.3836 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -64.5847 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 64.1509 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -179.0564 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) 178.2189 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -53.0455 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 63.7471 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0014 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.1637 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -124.1813 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.1703 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0053 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.6498 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 124.1754 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.6596 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0045 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 31.5409 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -172.1973 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,15) -69.5168 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -89.2683 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 66.9935 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,15) 169.674 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 156.1574 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -47.5808 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,15) 55.0997 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) -57.1049 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,18) 174.1627 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,23) 57.3683 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 64.5657 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,18) -64.1667 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,23) 179.0388 calculate D2E/DX2 analytically ! ! D59 D(12,6,15,16) -178.2355 calculate D2E/DX2 analytically ! ! D60 D(12,6,15,18) 53.0321 calculate D2E/DX2 analytically ! ! D61 D(12,6,15,23) -63.7624 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) 0.01 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,19) -101.568 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,22) 109.8968 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 101.5906 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0126 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) -148.5226 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,3) -109.8765 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) 148.5455 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,22) 0.0103 calculate D2E/DX2 analytically ! ! D71 D(6,15,23,17) -123.8036 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,17) -10.7355 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 141.6076 calculate D2E/DX2 analytically ! ! D74 D(3,16,22,17) 123.794 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) 10.7203 calculate D2E/DX2 analytically ! ! D76 D(19,16,22,17) -141.6266 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,16) 102.1682 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,16) -136.1386 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,16) -17.2747 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,15) -102.162 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,15) 136.1484 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,15) 17.2805 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051499 1.035109 0.076428 2 6 0 -1.051278 2.446536 0.076999 3 6 0 -1.373877 3.107732 -1.093821 4 6 0 -2.381746 2.520687 -2.060104 5 6 0 -2.381964 0.963036 -2.060724 6 6 0 -1.374238 0.374948 -1.094936 7 1 0 -0.584761 0.495089 0.896349 8 1 0 -0.584368 2.985767 0.897342 9 1 0 -1.236286 4.186674 -1.145932 10 1 0 -3.378997 2.881749 -1.773189 11 1 0 -3.379296 0.602042 -1.774003 12 1 0 -1.237033 -0.704004 -1.147842 13 1 0 -2.210438 2.913987 -3.071182 14 1 0 -2.210847 0.570476 -3.072122 15 6 0 0.450388 1.050136 -2.323847 16 6 0 0.450295 2.433551 -2.323331 17 6 0 2.312452 1.741567 -1.278592 18 1 0 0.122597 0.395903 -3.120071 19 1 0 0.122262 3.088397 -3.118945 20 1 0 3.201299 1.741777 -1.934284 21 1 0 2.610792 1.741189 -0.226503 22 8 0 1.514207 2.885635 -1.546252 23 8 0 1.514173 0.597560 -1.546949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411427 0.000000 3 C 2.401911 1.382776 0.000000 4 C 2.922545 2.518502 1.514637 0.000000 5 C 2.518483 2.922560 2.559466 1.557651 0.000000 6 C 1.382775 2.401918 2.732784 2.559456 1.514630 7 H 1.087077 2.167284 3.377778 4.009092 3.491876 8 H 2.167297 1.087077 2.145444 3.491898 4.009108 9 H 3.385361 2.134916 1.088927 2.218852 3.541365 10 H 3.499773 3.005142 2.129111 1.098724 2.181332 11 H 3.005043 3.499719 3.280677 2.181320 1.098725 12 H 2.134895 3.385357 3.814574 3.541358 2.218838 13 H 3.844577 3.387211 2.155766 1.098321 2.203782 14 H 3.387232 3.844628 3.324434 2.203794 1.098321 15 C 2.831468 3.157372 3.012409 3.202040 2.845881 16 C 3.157510 2.831338 2.300830 2.845582 3.202042 17 C 3.694770 3.694495 3.935679 4.822166 4.822384 18 H 3.464779 3.975466 3.701235 3.451082 2.777891 19 H 3.975439 3.464569 2.517922 2.777318 3.450817 20 H 4.756956 4.756718 4.848139 5.638522 5.638728 21 H 3.742017 3.741710 4.300845 5.375421 5.375640 22 O 3.555331 3.067485 2.931731 3.946604 4.375068 23 O 3.067487 3.554921 3.853197 4.374921 3.946824 6 7 8 9 10 6 C 0.000000 7 H 2.145442 0.000000 8 H 3.377786 2.490678 0.000000 9 H 3.814562 4.268864 2.458077 0.000000 10 H 3.280721 4.542063 3.866846 2.586018 0.000000 11 H 2.129075 3.866736 4.542010 4.223335 2.279707 12 H 1.088927 2.458047 4.268859 4.890678 4.223351 13 H 3.324378 4.922925 4.289340 2.505053 1.746813 14 H 2.155785 4.289359 4.922977 4.211516 2.897203 15 C 2.301165 3.427721 3.897877 3.751030 4.280446 16 C 3.012594 3.898117 3.427565 2.702640 3.894485 17 C 3.936123 3.831177 3.830704 4.311576 5.825567 18 H 2.518358 4.079438 4.831852 4.484834 4.500520 19 H 3.701206 4.831947 4.079267 2.635270 3.756671 20 H 4.848533 4.888861 4.888445 5.127493 6.680253 21 H 4.301309 3.609033 3.608470 4.650350 6.290524 22 O 3.853615 4.010819 3.222607 3.068904 4.898465 23 O 2.932029 3.222689 4.010233 4.539557 5.404796 11 12 13 14 15 11 H 0.000000 12 H 2.585947 0.000000 13 H 2.897238 4.211485 0.000000 14 H 1.746820 2.505088 2.343511 0.000000 15 C 3.894816 2.703217 3.333533 2.805737 0.000000 16 C 4.280416 3.751414 2.805280 3.333679 1.383416 17 C 5.825800 4.312396 5.004446 5.004842 2.244531 18 H 3.757345 2.635920 3.433102 2.340456 1.081406 19 H 4.500193 4.485001 2.339698 3.433004 2.212319 20 H 6.680488 5.128268 5.652744 5.653136 2.863152 21 H 6.290753 4.651193 5.719433 5.719818 3.089297 22 O 5.404909 4.540216 4.024822 4.643734 2.259518 23 O 4.898736 3.069608 4.643474 4.025253 1.392851 16 17 18 19 20 16 C 0.000000 17 C 2.244538 0.000000 18 H 2.212282 3.161854 0.000000 19 H 1.081402 3.161927 2.692494 0.000000 20 H 2.863204 1.104528 3.563127 3.563324 0.000000 21 H 3.089304 1.093571 4.046436 4.046477 1.806990 22 O 1.392889 1.420468 3.257645 2.109974 2.074912 23 O 2.259529 1.420570 2.109943 3.257738 2.075008 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062532 2.288076 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 -0.813669 -0.706135 1.466556 2 6 0 -0.813363 0.705291 1.466927 3 6 0 -1.102545 1.366337 0.287324 4 6 0 -2.082619 0.779217 -0.707096 5 6 0 -2.082932 -0.778434 -0.707496 6 6 0 -1.103073 -1.366447 0.286597 7 1 0 -0.370435 -1.246067 2.299474 8 1 0 -0.369891 1.244611 2.300115 9 1 0 -0.963452 2.445261 0.238983 10 1 0 -3.087587 1.140390 -0.448660 11 1 0 -3.088028 -1.139318 -0.449151 12 1 0 -0.964499 -2.445417 0.237765 13 1 0 -1.882648 1.172356 -1.712961 14 1 0 -1.883200 -1.171155 -1.713571 15 6 0 0.755754 -0.691566 -0.890117 16 6 0 0.755747 0.691850 -0.889806 17 6 0 2.587444 -0.000107 0.207478 18 1 0 0.450652 -1.345894 -1.695230 19 1 0 0.450480 1.346600 -1.694507 20 1 0 3.494548 -0.000055 -0.422716 21 1 0 2.855797 -0.000350 1.267612 22 8 0 1.797202 1.143976 -0.082902 23 8 0 1.797023 -1.144100 -0.083267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534489 0.9990949 0.9274629 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 649.1511287634 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\excersie2_transitionstate_endo_berry_opt_trial1_b3lyp.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) = -500.490586525 A.U. after 1 cycles NFock= 1 Conv=0.77D-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 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-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. 56 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= 6.72D-13 9.36D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 406 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 -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -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 -- -0.32849 -0.32252 -0.31725 -0.27464 -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 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 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 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98559 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07613 1.12043 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19962 1.20299 1.25152 1.29000 Alpha virt. eigenvalues -- 1.31432 1.32935 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56389 1.58414 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18121 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27964 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69190 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80348 2.88868 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863729 0.513853 -0.040449 -0.030116 -0.024797 0.567553 2 C 0.513853 4.863745 0.567546 -0.024794 -0.030117 -0.040456 3 C -0.040449 0.567546 4.996778 0.371235 -0.035090 -0.023076 4 C -0.030116 -0.024794 0.371235 5.075092 0.329151 -0.035093 5 C -0.024797 -0.030117 -0.035090 0.329151 5.075062 0.371243 6 C 0.567553 -0.040456 -0.023076 -0.035093 0.371243 4.996726 7 H 0.366953 -0.050070 0.005863 -0.000116 0.005622 -0.049075 8 H -0.050071 0.366956 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038390 0.361727 -0.053189 0.005215 0.000197 10 H 0.001827 -0.005804 -0.034285 0.368638 -0.035154 0.002206 11 H -0.005807 0.001827 0.002205 -0.035157 0.368644 -0.034294 12 H -0.038392 0.007059 0.000197 0.005215 -0.053190 0.361729 13 H 0.000899 0.003490 -0.037713 0.356912 -0.028747 0.001629 14 H 0.003489 0.000899 0.001629 -0.028745 0.356913 -0.037703 15 C -0.014274 -0.027144 -0.005107 -0.008677 -0.016322 0.108684 16 C -0.027139 -0.014289 0.108701 -0.016342 -0.008677 -0.005093 17 C 0.002093 0.002095 0.001062 0.000003 0.000003 0.001062 18 H -0.000242 0.001155 0.001567 0.000178 -0.002064 -0.025376 19 H 0.001155 -0.000241 -0.025397 -0.002067 0.000177 0.001566 20 H 0.000173 0.000173 -0.000105 0.000003 0.000003 -0.000104 21 H -0.000027 -0.000026 0.000223 -0.000003 -0.000003 0.000223 22 O 0.002493 0.001622 -0.020458 0.000367 0.000172 -0.000062 23 O 0.001625 0.002498 -0.000064 0.000172 0.000367 -0.020443 7 8 9 10 11 12 1 C 0.366953 -0.050071 0.007059 0.001827 -0.005807 -0.038392 2 C -0.050070 0.366956 -0.038390 -0.005804 0.001827 0.007059 3 C 0.005863 -0.049076 0.361727 -0.034285 0.002205 0.000197 4 C -0.000116 0.005622 -0.053189 0.368638 -0.035157 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035154 0.368644 -0.053190 6 C -0.049075 0.005863 0.000197 0.002206 -0.034294 0.361729 7 H 0.612032 -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 8 H -0.007056 0.612032 -0.007911 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610150 -0.000543 -0.000109 -0.000003 10 H -0.000002 -0.000064 -0.000543 0.601473 -0.010680 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010680 0.601479 -0.000542 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000542 0.610159 13 H 0.000016 -0.000185 -0.001211 -0.043448 0.004712 -0.000165 14 H -0.000185 0.000016 -0.000165 0.004711 -0.043448 -0.001212 15 C 0.000046 0.000247 0.000945 0.000388 0.002106 -0.008920 16 C 0.000247 0.000046 -0.008932 0.002107 0.000388 0.000944 17 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 18 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000007 19 H 0.000012 -0.000105 0.000006 -0.000275 0.000014 -0.000045 20 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 21 H 0.000088 0.000088 0.000003 0.000000 0.000000 0.000003 22 O -0.000013 0.000455 0.000696 -0.000024 -0.000001 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000001 -0.000024 0.000693 13 14 15 16 17 18 1 C 0.000899 0.003489 -0.014274 -0.027139 0.002093 -0.000242 2 C 0.003490 0.000899 -0.027144 -0.014289 0.002095 0.001155 3 C -0.037713 0.001629 -0.005107 0.108701 0.001062 0.001567 4 C 0.356912 -0.028745 -0.008677 -0.016342 0.000003 0.000178 5 C -0.028747 0.356913 -0.016322 -0.008677 0.000003 -0.002064 6 C 0.001629 -0.037703 0.108684 -0.005093 0.001062 -0.025376 7 H 0.000016 -0.000185 0.000046 0.000247 0.000109 -0.000105 8 H -0.000185 0.000016 0.000247 0.000046 0.000109 0.000012 9 H -0.001211 -0.000165 0.000945 -0.008932 -0.000074 -0.000045 10 H -0.043448 0.004711 0.000388 0.002107 0.000000 0.000014 11 H 0.004712 -0.043448 0.002106 0.000388 0.000000 -0.000275 12 H -0.000165 -0.001212 -0.008920 0.000944 -0.000074 0.000007 13 H 0.625252 -0.011487 0.000464 -0.005292 -0.000011 -0.000510 14 H -0.011487 0.625236 -0.005285 0.000464 -0.000011 0.007906 15 C 0.000464 -0.005285 4.925812 0.511366 -0.062511 0.363417 16 C -0.005292 0.000464 0.511366 4.925884 -0.062512 -0.045556 17 C -0.000011 -0.000011 -0.062511 -0.062512 4.653397 0.005511 18 H -0.000510 0.007906 0.363417 -0.045556 0.005511 0.566954 19 H 0.007917 -0.000511 -0.045545 0.363405 0.005510 -0.000242 20 H 0.000001 0.000001 0.005053 0.005052 0.344923 0.000722 21 H -0.000001 -0.000001 0.005087 0.005086 0.370048 -0.000316 22 O 0.000142 -0.000004 -0.040901 0.232639 0.265686 0.002094 23 O -0.000004 0.000142 0.232653 -0.040895 0.265653 -0.034868 19 20 21 22 23 1 C 0.001155 0.000173 -0.000027 0.002493 0.001625 2 C -0.000241 0.000173 -0.000026 0.001622 0.002498 3 C -0.025397 -0.000105 0.000223 -0.020458 -0.000064 4 C -0.002067 0.000003 -0.000003 0.000367 0.000172 5 C 0.000177 0.000003 -0.000003 0.000172 0.000367 6 C 0.001566 -0.000104 0.000223 -0.000062 -0.020443 7 H 0.000012 0.000002 0.000088 -0.000013 0.000455 8 H -0.000105 0.000002 0.000088 0.000455 -0.000013 9 H 0.000006 0.000000 0.000003 0.000696 -0.000014 10 H -0.000275 0.000000 0.000000 -0.000024 -0.000001 11 H 0.000014 0.000000 0.000000 -0.000001 -0.000024 12 H -0.000045 0.000000 0.000003 -0.000014 0.000693 13 H 0.007917 0.000001 -0.000001 0.000142 -0.000004 14 H -0.000511 0.000001 -0.000001 -0.000004 0.000142 15 C -0.045545 0.005053 0.005087 -0.040901 0.232653 16 C 0.363405 0.005052 0.005086 0.232639 -0.040895 17 C 0.005510 0.344923 0.370048 0.265686 0.265653 18 H -0.000242 0.000722 -0.000316 0.002094 -0.034868 19 H 0.566950 0.000721 -0.000316 -0.034862 0.002095 20 H 0.000721 0.685962 -0.067644 -0.050481 -0.050466 21 H -0.000316 -0.067644 0.603066 -0.034080 -0.034078 22 O -0.034862 -0.050481 -0.034080 8.198887 -0.046021 23 O 0.002095 -0.050466 -0.034078 -0.046021 8.198878 Mulliken charges: 1 1 C -0.101590 2 C -0.101588 3 C -0.147914 4 C -0.278289 5 C -0.278294 6 C -0.147906 7 H 0.123299 8 H 0.123299 9 H 0.124733 10 H 0.149024 11 H 0.149026 12 H 0.124716 13 H 0.127341 14 H 0.127350 15 C 0.078417 16 C 0.078397 17 C 0.207926 18 H 0.160062 19 H 0.160075 20 H 0.126010 21 H 0.152579 22 O -0.478334 23 O -0.478341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021710 2 C 0.021711 3 C -0.023181 4 C -0.001924 5 C -0.001918 6 C -0.023189 15 C 0.238479 16 C 0.238472 17 C 0.486514 22 O -0.478334 23 O -0.478341 APT charges: 1 1 C -0.068024 2 C -0.068071 3 C 0.096342 4 C 0.094297 5 C 0.094282 6 C 0.096374 7 H 0.007987 8 H 0.007989 9 H -0.023334 10 H -0.051917 11 H -0.051920 12 H -0.023361 13 H -0.045916 14 H -0.045907 15 C 0.311522 16 C 0.311541 17 C 0.812947 18 H 0.010255 19 H 0.010293 20 H -0.128401 21 H -0.052736 22 O -0.647155 23 O -0.647087 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060037 2 C -0.060082 3 C 0.073007 4 C -0.003536 5 C -0.003546 6 C 0.073013 15 C 0.321777 16 C 0.321834 17 C 0.631811 22 O -0.647155 23 O -0.647087 Electronic spatial extent (au): = 1485.1257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0005 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3030 ZZ= -62.1439 XY= -0.0004 XZ= 2.8242 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3016 ZZ= 1.8575 XY= -0.0004 XZ= 2.8242 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7681 YYY= 0.0020 ZZZ= -0.9050 XYY= -4.0789 XXY= -0.0022 XXZ= 0.4507 XZZ= 11.0208 YZZ= -0.0029 YYZ= -2.8062 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8597 YYYY= -453.5168 ZZZZ= -374.8141 XXXY= -0.0113 XXXZ= 18.8546 YYYX= 0.0063 YYYZ= -0.0028 ZZZX= 10.3987 ZZZY= 0.0030 XXYY= -281.2143 XXZZ= -255.2182 YYZZ= -134.4987 XXYZ= -0.0009 YYXZ= 1.1864 ZZXY= -0.0005 N-N= 6.491511287634D+02 E-N=-2.463410061632D+03 KE= 4.958692390202D+02 Exact polarizability: 113.355 0.003 96.187 -1.770 0.000 95.221 Approx polarizability: 162.475 0.012 175.998 -16.889 0.004 166.127 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 --- -520.9732 -6.4106 -4.6325 -4.4245 -0.0006 -0.0006 Low frequencies --- -0.0003 65.8923 111.1815 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1834701 6.7621124 5.4492014 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 -- -520.9732 65.8820 111.1808 Red. masses -- 7.0573 3.4201 2.2874 Frc consts -- 1.1286 0.0087 0.0167 IR Inten -- 0.5112 0.3410 1.2863 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 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 11 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 12 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 13 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 14 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 15 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 18 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 19 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 21 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 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 -- 131.8358 162.6120 167.6856 Red. masses -- 4.4008 2.6036 4.6568 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0366 1.0848 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 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 11 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 12 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 13 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 16 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 18 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 19 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 20 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 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 -- 232.5646 264.5750 391.1607 Red. masses -- 4.1735 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0751 0.7800 3.5606 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 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 11 1 -0.02 0.21 0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 12 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 17 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 19 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 20 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 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 -- 527.5318 549.2896 582.5857 Red. masses -- 3.2828 5.4808 3.8358 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0243 0.0081 1.1336 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 -0.03 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 -0.01 0.09 9 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 10 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 11 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 12 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 13 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 14 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 15 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 16 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 17 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 18 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 19 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 20 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 21 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 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 -- 597.3811 700.9989 744.6258 Red. masses -- 5.4917 1.1696 6.5793 Frc consts -- 1.1547 0.3386 2.1494 IR Inten -- 2.4048 19.8456 1.5315 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 -0.07 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 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 11 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 12 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 13 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 14 1 -0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 16 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 18 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 19 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 20 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 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 -- 781.2020 817.5921 818.3781 Red. masses -- 1.1467 1.6043 1.5524 Frc consts -- 0.4123 0.6318 0.6126 IR Inten -- 15.4350 0.8935 26.6673 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 0.27 0.01 -0.07 -0.14 -0.05 0.00 8 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.14 -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 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 11 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 12 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 13 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 14 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 15 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 16 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 0.38 0.18 -0.34 -0.01 0.02 0.05 -0.40 -0.20 0.47 19 1 0.38 -0.18 -0.33 0.01 0.02 -0.05 0.40 -0.20 -0.48 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.6096 849.3947 866.8180 Red. masses -- 1.9913 1.6198 3.8469 Frc consts -- 0.8232 0.6885 1.7030 IR Inten -- 0.6360 1.7941 11.9643 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 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 12 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 13 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 19 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 20 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 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 -- 925.8542 961.4614 961.7363 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6563 0.1783 0.7968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 2 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 5 6 0.10 -0.04 0.11 0.02 0.03 0.01 0.07 0.04 0.01 6 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.01 -0.10 0.00 7 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 8 1 -0.10 -0.23 0.24 -0.31 0.09 0.13 -0.53 0.12 0.32 9 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 10 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 12 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 13 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 15 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 18 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.01 0.01 19 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 20 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 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 -- 972.1215 1008.1362 1016.8761 Red. masses -- 3.5431 1.7772 5.8233 Frc consts -- 1.9728 1.0642 3.5477 IR Inten -- 62.0224 6.3562 2.3049 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 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 11 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 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 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 14 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 15 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 16 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 17 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 18 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 19 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 20 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 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 -- 1024.9582 1051.8592 1072.3284 Red. masses -- 2.8533 2.0157 1.8903 Frc consts -- 1.7661 1.3140 1.2807 IR Inten -- 4.6129 5.3953 82.5901 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 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 11 1 -0.04 0.18 -0.05 0.21 0.05 0.40 0.05 -0.14 0.04 12 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 13 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 14 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 15 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 16 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 17 6 0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 0.01 18 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 19 1 -0.05 0.10 0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 20 1 0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 0.11 21 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 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 -- 1080.1898 1111.3848 1163.9695 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2020 IR Inten -- 1.4149 4.7825 9.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 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 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 11 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 12 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 13 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 14 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 15 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 16 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 17 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 18 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 19 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 20 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 21 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 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 -- 1187.6585 1191.3260 1198.8341 Red. masses -- 1.1795 1.1627 1.9767 Frc consts -- 0.9802 0.9723 1.6738 IR Inten -- 65.4525 0.0072 235.4906 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 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 11 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 12 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 13 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 14 1 0.14 -0.28 0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 15 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 16 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 17 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 18 1 0.03 -0.06 0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 19 1 0.03 0.06 0.07 0.03 0.00 -0.01 0.37 0.35 0.20 20 1 -0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 -0.05 21 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 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 -- 1212.5801 1233.9383 1290.6030 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3217 4.8189 3.6958 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 0.25 0.43 0.28 0.16 0.48 0.15 11 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 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 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 14 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 15 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 16 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 19 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 20 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 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 -- 1305.0027 1324.0200 1370.2939 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5258 9.8587 0.9092 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 -0.02 -0.07 -0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 11 1 0.02 -0.06 0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 12 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 13 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 14 1 0.00 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 15 6 -0.06 0.06 -0.05 0.02 -0.03 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 19 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 20 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 1405.1411 1459.6309 1461.2212 Red. masses -- 1.5824 1.3463 2.8433 Frc consts -- 1.8408 1.6900 3.5769 IR Inten -- 2.7889 5.4400 58.7463 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 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 11 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 12 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 13 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 14 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 15 6 0.00 0.00 0.00 0.04 -0.03 0.04 -0.07 0.23 -0.01 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 0.00 -0.12 0.00 -0.02 0.00 -0.03 18 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.18 19 1 0.00 0.00 0.00 0.11 0.15 0.05 0.41 0.16 0.17 20 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 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 -- 1483.5678 1518.1564 1539.0016 Red. masses -- 1.8469 1.0984 1.2157 Frc consts -- 2.3950 1.4916 1.6965 IR Inten -- 9.6988 0.8049 9.8766 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 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 11 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 12 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 13 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 19 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 20 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 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 -- 1568.9678 1573.4615 1613.1354 Red. masses -- 2.6955 1.2342 3.8024 Frc consts -- 3.9094 1.8003 5.8297 IR Inten -- 18.6127 1.2051 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 0.21 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 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 11 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 12 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 13 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 14 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 15 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 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 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 18 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 19 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 20 1 0.23 0.00 0.35 0.38 0.00 0.57 0.00 0.00 0.00 21 1 0.38 0.00 -0.12 0.66 0.00 -0.19 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 -- 2966.7144 3016.4915 3032.3214 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7014 36.2119 76.5033 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 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 11 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.42 14 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.41 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 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 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 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.02 0.00 0.16 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 55 56 57 A A A Frequencies -- 3033.4169 3058.2840 3111.4744 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7273 54.7722 40.9647 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 -0.36 0.13 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 11 1 0.35 0.13 -0.08 -0.42 -0.15 0.10 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 -0.11 -0.20 0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 14 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 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 -- 3160.3534 3163.3304 3182.8083 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0110 2.4053 29.6788 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 -0.10 -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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 13 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 14 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 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 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6414 3240.2236 3259.6049 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2840 0.3588 8.2294 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 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 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.874281806.376151945.89053 X 0.99964 -0.00001 0.02684 Y 0.00001 1.00000 -0.00004 Z -0.02684 0.00004 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): 1.95345 0.99909 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.4 (Joules/Mol) 121.38777 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 159.96 189.68 233.96 241.26 (Kelvin) 334.61 380.66 562.79 759.00 790.30 838.21 859.50 1008.58 1071.35 1123.97 1176.33 1177.46 1205.13 1222.09 1247.16 1332.10 1383.33 1383.72 1398.66 1450.48 1463.06 1474.68 1513.39 1542.84 1554.15 1599.03 1674.69 1708.77 1714.05 1724.85 1744.63 1775.36 1856.89 1877.61 1904.97 1971.54 2021.68 2100.08 2102.37 2134.52 2184.29 2214.28 2257.39 2263.86 2320.94 4268.43 4340.05 4362.83 4364.40 4400.18 4476.71 4547.04 4551.32 4579.35 4602.13 4661.95 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158438 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 36.670 95.631 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 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 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 0.132965D-72 -72.876262 -167.803794 Total V=0 0.126325D+17 16.101489 37.075049 Vib (Bot) 0.279604D-86 -86.553457 -199.296700 Vib (Bot) 1 0.313219D+01 0.495848 1.141731 Vib (Bot) 2 0.184169D+01 0.265216 0.610681 Vib (Bot) 3 0.154564D+01 0.189109 0.435439 Vib (Bot) 4 0.124223D+01 0.094203 0.216910 Vib (Bot) 5 0.120271D+01 0.080161 0.184578 Vib (Bot) 6 0.845943D+00 -0.072659 -0.167303 Vib (Bot) 7 0.732464D+00 -0.135214 -0.311341 Vib (Bot) 8 0.458589D+00 -0.338577 -0.779602 Vib (Bot) 9 0.303861D+00 -0.517325 -1.191185 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252128 Vib (Bot) 11 0.260884D+00 -0.583552 -1.343679 Vib (Bot) 12 0.250630D+00 -0.600966 -1.383776 Vib (V=0) 0.265640D+03 2.424294 5.582142 Vib (V=0) 1 0.367184D+01 0.564884 1.300694 Vib (V=0) 2 0.240835D+01 0.381720 0.878943 Vib (V=0) 3 0.212450D+01 0.327257 0.753538 Vib (V=0) 4 0.183908D+01 0.264601 0.609267 Vib (V=0) 5 0.180250D+01 0.255876 0.589176 Vib (V=0) 6 0.148266D+01 0.171041 0.393837 Vib (V=0) 7 0.138685D+01 0.142030 0.327035 Vib (V=0) 8 0.117846D+01 0.071314 0.164206 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031798 0.073218 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 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 0.645084D+06 5.809616 13.377136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002783 -0.000001143 -0.000002739 2 6 -0.000008241 0.000002391 0.000003992 3 6 0.000006078 -0.000002486 -0.000009959 4 6 -0.000001883 0.000005585 0.000001492 5 6 0.000002352 -0.000002148 0.000001633 6 6 -0.000001403 0.000001769 0.000002883 7 1 -0.000001489 -0.000000771 0.000000278 8 1 -0.000002287 -0.000000373 0.000000381 9 1 -0.000004395 0.000000171 0.000001944 10 1 0.000001452 0.000001678 -0.000001872 11 1 0.000000661 -0.000002400 -0.000004088 12 1 0.000003434 0.000000519 -0.000004753 13 1 -0.000000697 0.000001776 -0.000000286 14 1 0.000001664 -0.000001201 0.000000610 15 6 -0.000008099 0.000004055 -0.000003183 16 6 0.000014332 -0.000010485 0.000019476 17 6 -0.000005326 -0.000033192 -0.000004248 18 1 -0.000005269 -0.000001649 0.000004591 19 1 0.000009796 -0.000003060 -0.000004947 20 1 0.000001395 -0.000004214 0.000002971 21 1 -0.000002112 0.000002789 0.000000630 22 8 -0.000020069 0.000024014 -0.000003395 23 8 0.000017323 0.000018375 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033192 RMS 0.000007807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022535 RMS 0.000003290 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 --- -0.03049 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 0.04633 Eigenvalues --- 0.04969 0.05213 0.05370 0.05408 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09060 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24540 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42543 0.43449 0.44315 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D73 1 -0.56945 -0.56942 0.17308 -0.17307 -0.15255 D76 D11 D5 D17 D44 1 0.15254 0.12041 -0.12039 -0.11465 0.11462 Angle between quadratic step and forces= 64.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013991 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R2 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34794 0.00001 0.00000 0.00039 0.00039 4.34833 R9 2.94353 0.00000 0.00000 0.00002 0.00002 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34857 -0.00001 0.00000 -0.00025 -0.00025 4.34832 R17 2.61428 0.00000 0.00000 -0.00003 -0.00003 2.61425 R18 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R19 2.63211 0.00000 0.00000 0.00002 0.00002 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63218 -0.00001 0.00000 -0.00006 -0.00006 2.63212 R22 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R23 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R24 2.68430 0.00002 0.00000 0.00010 0.00010 2.68440 R25 2.68449 -0.00002 0.00000 -0.00009 -0.00009 2.68440 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09023 0.00000 0.00000 0.00001 0.00001 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 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A8 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A9 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A10 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A11 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A12 1.73613 0.00000 0.00000 0.00013 0.00013 1.73626 A13 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A14 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A15 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A16 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A17 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A18 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.90560 0.00000 0.00000 0.00003 0.00003 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A23 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A24 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A25 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A26 2.07692 0.00000 0.00000 0.00003 0.00003 2.07695 A27 1.69839 0.00000 0.00000 0.00011 0.00011 1.69849 A28 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64394 A30 1.73642 0.00000 0.00000 -0.00016 -0.00016 1.73626 A31 1.86833 0.00000 0.00000 0.00006 0.00006 1.86838 A32 1.54615 0.00000 0.00000 -0.00009 -0.00009 1.54605 A33 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A34 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A35 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A36 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A37 1.86844 0.00000 0.00000 -0.00006 -0.00006 1.86838 A38 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A39 1.78478 0.00000 0.00000 0.00006 0.00006 1.78483 A40 2.22094 0.00000 0.00000 -0.00005 -0.00005 2.22089 A41 1.90151 0.00001 0.00000 0.00004 0.00004 1.90156 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A44 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A45 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A46 1.91226 0.00000 0.00000 -0.00006 -0.00006 1.91220 A47 1.91216 0.00000 0.00000 0.00005 0.00005 1.91220 A48 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A49 1.84725 -0.00001 0.00000 -0.00004 -0.00004 1.84721 A50 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 -2.89295 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D3 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89299 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.58099 0.00000 0.00000 0.00003 0.00003 -0.58096 D6 2.98729 0.00000 0.00000 -0.00005 -0.00005 2.98724 D7 1.15228 0.00000 0.00000 0.00007 0.00007 1.15234 D8 2.81018 0.00000 0.00000 0.00001 0.00001 2.81018 D9 0.09528 0.00000 0.00000 -0.00007 -0.00007 0.09520 D10 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73970 D11 0.58090 0.00000 0.00000 0.00006 0.00006 0.58096 D12 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D13 -1.15245 0.00000 0.00000 0.00010 0.00010 -1.15234 D14 -2.81023 0.00000 0.00000 0.00004 0.00004 -2.81018 D15 -0.09515 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D16 1.73961 0.00000 0.00000 0.00009 0.00009 1.73970 D17 -0.55043 0.00000 0.00000 -0.00004 -0.00004 -0.55048 D18 1.55814 0.00000 0.00000 -0.00005 -0.00005 1.55809 D19 -2.72536 0.00000 0.00000 -0.00007 -0.00007 -2.72543 D20 3.00530 0.00000 0.00000 0.00004 0.00004 3.00534 D21 -1.16931 0.00000 0.00000 0.00003 0.00003 -1.16928 D22 0.83038 0.00000 0.00000 0.00001 0.00001 0.83039 D23 1.21353 0.00000 0.00000 -0.00010 -0.00010 1.21342 D24 -2.96109 0.00000 0.00000 -0.00011 -0.00011 -2.96120 D25 -0.96140 0.00000 0.00000 -0.00013 -0.00013 -0.96153 D26 0.99638 0.00000 0.00000 0.00013 0.00013 0.99651 D27 -3.03995 0.00000 0.00000 0.00008 0.00008 -3.03987 D28 -1.00153 0.00000 0.00000 0.00008 0.00008 -1.00145 D29 -1.12721 0.00000 0.00000 0.00016 0.00016 -1.12706 D30 1.11965 0.00000 0.00000 0.00010 0.00010 1.11975 D31 -3.12512 0.00000 0.00000 0.00011 0.00011 -3.12502 D32 3.11051 0.00000 0.00000 0.00015 0.00015 3.11066 D33 -0.92582 0.00000 0.00000 0.00010 0.00010 -0.92572 D34 1.11260 0.00000 0.00000 0.00010 0.00010 1.11270 D35 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D36 2.09725 0.00000 0.00000 0.00007 0.00007 2.09732 D37 -2.16737 0.00000 0.00000 0.00006 0.00006 -2.16732 D38 -2.09737 0.00000 0.00000 0.00005 0.00005 -2.09732 D39 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D40 2.01847 0.00000 0.00000 0.00008 0.00008 2.01855 D41 2.16727 0.00000 0.00000 0.00005 0.00005 2.16732 D42 -2.01864 0.00000 0.00000 0.00009 0.00009 -2.01855 D43 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D44 0.55049 0.00000 0.00000 -0.00002 -0.00002 0.55048 D45 -3.00541 0.00000 0.00000 0.00007 0.00007 -3.00534 D46 -1.21330 0.00000 0.00000 -0.00013 -0.00013 -1.21342 D47 -1.55803 0.00000 0.00000 -0.00006 -0.00006 -1.55809 D48 1.16926 0.00000 0.00000 0.00002 0.00002 1.16928 D49 2.96137 0.00000 0.00000 -0.00017 -0.00017 2.96120 D50 2.72546 0.00000 0.00000 -0.00004 -0.00004 2.72543 D51 -0.83044 0.00000 0.00000 0.00005 0.00005 -0.83039 D52 0.96167 0.00000 0.00000 -0.00014 -0.00014 0.96153 D53 -0.99667 0.00000 0.00000 0.00016 0.00016 -0.99651 D54 3.03971 0.00000 0.00000 0.00015 0.00015 3.03987 D55 1.00127 0.00000 0.00000 0.00018 0.00018 1.00145 D56 1.12688 0.00000 0.00000 0.00017 0.00017 1.12706 D57 -1.11992 0.00000 0.00000 0.00017 0.00017 -1.11975 D58 3.12482 0.00000 0.00000 0.00020 0.00020 3.12502 D59 -3.11080 0.00000 0.00000 0.00014 0.00014 -3.11066 D60 0.92558 0.00000 0.00000 0.00013 0.00013 0.92572 D61 -1.11286 0.00000 0.00000 0.00016 0.00016 -1.11270 D62 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D63 -1.77270 0.00000 0.00000 -0.00015 -0.00015 -1.77285 D64 1.91806 0.00000 0.00000 -0.00012 -0.00012 1.91794 D65 1.77309 0.00000 0.00000 -0.00024 -0.00024 1.77285 D66 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D67 -2.59221 0.00000 0.00000 -0.00019 -0.00019 -2.59239 D68 -1.91771 0.00000 0.00000 -0.00023 -0.00023 -1.91794 D69 2.59261 0.00000 0.00000 -0.00021 -0.00021 2.59240 D70 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D71 -2.16078 0.00000 0.00000 0.00013 0.00013 -2.16065 D72 -0.18737 0.00000 0.00000 0.00020 0.00020 -0.18717 D73 2.47152 0.00000 0.00000 0.00022 0.00022 2.47174 D74 2.16061 0.00000 0.00000 0.00004 0.00004 2.16065 D75 0.18710 0.00000 0.00000 0.00006 0.00006 0.18717 D76 -2.47185 0.00000 0.00000 0.00011 0.00011 -2.47174 D77 1.78317 0.00000 0.00000 0.00008 0.00008 1.78325 D78 -2.37607 0.00000 0.00000 0.00003 0.00003 -2.37603 D79 -0.30150 0.00000 0.00000 0.00006 0.00006 -0.30144 D80 -1.78306 0.00000 0.00000 -0.00019 -0.00019 -1.78325 D81 2.37624 0.00000 0.00000 -0.00020 -0.00020 2.37603 D82 0.30160 0.00000 0.00000 -0.00017 -0.00017 0.30144 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.088740D-08 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(3,16) 2.3008 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3012 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5416 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7616 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1307 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.541 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7627 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1307 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6696 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0009 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3188 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9493 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1912 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4728 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8257 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0594 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.1641 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1836 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9619 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.3244 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1826 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9629 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.057 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.1661 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.325 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6686 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9989 -DE/DX = 0.0 ! ! A27 A(1,6,15) 97.3104 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9487 -DE/DX = 0.0 ! ! A29 A(5,6,15) 94.1921 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.4897 -DE/DX = 0.0 ! ! A31 A(6,15,16) 107.0472 -DE/DX = 0.0 ! ! A32 A(6,15,18) 88.5876 -DE/DX = 0.0 ! ! A33 A(6,15,23) 102.2615 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.246 -DE/DX = 0.0 ! ! A35 A(16,15,23) 108.9517 -DE/DX = 0.0 ! ! A36 A(18,15,23) 116.4623 -DE/DX = 0.0 ! ! A37 A(3,16,15) 107.0538 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.58 -DE/DX = 0.0 ! ! A39 A(3,16,22) 102.2602 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.2503 -DE/DX = 0.0 ! ! A41 A(15,16,22) 108.9487 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4623 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.584 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.8898 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.8904 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.5647 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.5585 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.2913 -DE/DX = 0.0 ! ! A49 A(16,22,17) 105.8397 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8358 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7538 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7574 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2885 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1592 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 66.0206 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0112 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.4589 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -99.6797 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2831 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1548 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0305 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0141 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4519 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6724 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5375 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2748 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -156.1514 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.191 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.9967 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 47.5771 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5299 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.6579 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -55.084 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 57.0881 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.1763 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -57.3836 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -64.5847 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1509 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -179.0564 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) 178.2189 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -53.0455 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 63.7471 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0014 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1637 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -124.1813 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1703 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0053 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6498 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 124.1754 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6596 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0045 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5409 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.1973 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -69.5168 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.2683 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 66.9935 -DE/DX = 0.0 ! ! D49 D(11,5,6,15) 169.674 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 156.1574 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -47.5808 -DE/DX = 0.0 ! ! D52 D(14,5,6,15) 55.0997 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -57.1049 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) 174.1627 -DE/DX = 0.0 ! ! D55 D(1,6,15,23) 57.3683 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 64.5657 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -64.1667 -DE/DX = 0.0 ! ! D58 D(5,6,15,23) 179.0388 -DE/DX = 0.0 ! ! D59 D(12,6,15,16) -178.2355 -DE/DX = 0.0 ! ! D60 D(12,6,15,18) 53.0321 -DE/DX = 0.0 ! ! D61 D(12,6,15,23) -63.7624 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.01 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -101.568 -DE/DX = 0.0 ! ! D64 D(6,15,16,22) 109.8968 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 101.5906 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0126 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) -148.5226 -DE/DX = 0.0 ! ! D68 D(23,15,16,3) -109.8765 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) 148.5455 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0103 -DE/DX = 0.0 ! ! D71 D(6,15,23,17) -123.8036 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) -10.7355 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 141.6076 -DE/DX = 0.0 ! ! D74 D(3,16,22,17) 123.794 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) 10.7203 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) -141.6266 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 102.1682 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -136.1386 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) -17.2747 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -102.162 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 136.1484 -DE/DX = 0.0 ! ! D82 D(22,17,23,15) 17.2805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C9H12O2|MMN115|14- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||excersie2_transitionstate_endo_berry_opt_trial1_b3lyp||0,1 |C,-1.0514985501,1.0351093736,0.0764283413|C,-1.0512784635,2.446536049 9,0.0769989334|C,-1.3738766706,3.1077324144,-1.093820866|C,-2.38174611 07,2.5206867409,-2.0601037498|C,-2.3819641623,0.9630359203,-2.06072432 82|C,-1.3742384769,0.3749483467,-1.0949359671|H,-0.5847606778,0.495088 6267,0.8963485723|H,-0.5843682809,2.9857668138,0.8973418622|H,-1.23628 57762,4.1866740922,-1.1459319787|H,-3.3789967087,2.8817490749,-1.77318 87194|H,-3.3792961643,0.6020418213,-1.7740032792|H,-1.2370334026,-0.70 40039585,-1.1478418311|H,-2.2104379521,2.9139866441,-3.0711815999|H,-2 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02401,0.00000340,-0.00001732,-0.00001838,0.00000141|||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 9 minutes 40.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 16:11:37 2017.