Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5860. 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 21-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=101,11=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99079 1.35674 0.29063 C 0.99017 -1.35663 0.29132 C -0.62262 0.69997 -0.95581 H -0.29595 1.4148 -1.68668 C -0.62238 -0.69937 -0.95611 H -0.29492 -1.41376 -1.68703 H 0.83538 -2.42996 0.18938 H 0.83681 2.43018 0.18844 O -1.74901 -1.16434 -0.24429 O -1.74933 1.16416 -0.24355 C 2.08088 0.77085 -0.57476 H 3.05461 1.13689 -0.18386 H 2.01769 1.15579 -1.60934 C 2.0811 -0.77172 -0.57363 H 3.05442 -1.13685 -0.1808 H 2.01941 -1.15826 -1.6077 C 0.60003 -0.70355 1.45266 H 0.13805 -1.24863 2.27052 C 0.60052 0.7044 1.45236 H 0.1391 1.25017 2.27007 C -2.40373 -0.00035 0.32834 H -2.23699 -0.00066 1.41346 H -3.44941 -0.0004 -0.00376 Add virtual bond connecting atoms C3 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.142 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.1421 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3993 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.4115 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.4114 calculate D2E/DX2 analytically ! ! R14 R(9,21) 1.4531 calculate D2E/DX2 analytically ! ! R15 R(10,21) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.5426 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.1113 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.086 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.408 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.086 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 98.1113 calculate D2E/DX2 analytically ! ! A2 A(3,1,11) 95.2381 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 97.5342 calculate D2E/DX2 analytically ! ! A4 A(8,1,11) 115.508 calculate D2E/DX2 analytically ! ! A5 A(8,1,19) 120.121 calculate D2E/DX2 analytically ! ! A6 A(11,1,19) 120.0093 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 98.0988 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 95.2464 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 97.5419 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 115.5146 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 120.1258 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.9963 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 87.8672 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.8556 calculate D2E/DX2 analytically ! ! A15 A(1,3,10) 101.9341 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 131.7466 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 111.5657 calculate D2E/DX2 analytically ! ! A18 A(5,3,10) 109.2154 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.8689 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 87.8608 calculate D2E/DX2 analytically ! ! A21 A(2,5,9) 101.8955 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 131.747 calculate D2E/DX2 analytically ! ! A23 A(3,5,9) 109.219 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 111.5758 calculate D2E/DX2 analytically ! ! A25 A(5,9,21) 107.1282 calculate D2E/DX2 analytically ! ! A26 A(3,10,21) 107.1299 calculate D2E/DX2 analytically ! ! A27 A(1,11,12) 107.6461 calculate D2E/DX2 analytically ! ! A28 A(1,11,13) 111.0933 calculate D2E/DX2 analytically ! ! A29 A(1,11,14) 112.8093 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 105.3391 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 109.2083 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 110.4162 calculate D2E/DX2 analytically ! ! A33 A(2,14,11) 112.8081 calculate D2E/DX2 analytically ! ! A34 A(2,14,15) 107.6374 calculate D2E/DX2 analytically ! ! A35 A(2,14,16) 111.0983 calculate D2E/DX2 analytically ! ! A36 A(11,14,15) 109.2049 calculate D2E/DX2 analytically ! ! A37 A(11,14,16) 110.4202 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 105.3432 calculate D2E/DX2 analytically ! ! A39 A(2,17,18) 120.8906 calculate D2E/DX2 analytically ! ! A40 A(2,17,19) 118.0424 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 120.1472 calculate D2E/DX2 analytically ! ! A42 A(1,19,17) 118.0444 calculate D2E/DX2 analytically ! ! A43 A(1,19,20) 120.888 calculate D2E/DX2 analytically ! ! A44 A(17,19,20) 120.147 calculate D2E/DX2 analytically ! ! A45 A(9,21,10) 106.4963 calculate D2E/DX2 analytically ! ! A46 A(9,21,22) 108.7145 calculate D2E/DX2 analytically ! ! A47 A(9,21,23) 108.066 calculate D2E/DX2 analytically ! ! A48 A(10,21,22) 108.7136 calculate D2E/DX2 analytically ! ! A49 A(10,21,23) 108.0674 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 47.2148 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -179.3116 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,10) -64.3823 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,4) -69.5212 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,5) 63.9525 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,10) 178.8818 calculate D2E/DX2 analytically ! ! D7 D(19,1,3,4) 169.2312 calculate D2E/DX2 analytically ! ! D8 D(19,1,3,5) -57.2951 calculate D2E/DX2 analytically ! ! D9 D(19,1,3,10) 57.6342 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 171.2874 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 56.4382 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -68.1608 calculate D2E/DX2 analytically ! ! D13 D(8,1,11,12) 69.7075 calculate D2E/DX2 analytically ! ! D14 D(8,1,11,13) -45.1417 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,14) -169.7407 calculate D2E/DX2 analytically ! ! D16 D(19,1,11,12) -86.883 calculate D2E/DX2 analytically ! ! D17 D(19,1,11,13) 158.2678 calculate D2E/DX2 analytically ! ! D18 D(19,1,11,14) 33.6688 calculate D2E/DX2 analytically ! ! D19 D(3,1,19,17) 65.0988 calculate D2E/DX2 analytically ! ! D20 D(3,1,19,20) -103.9356 calculate D2E/DX2 analytically ! ! D21 D(8,1,19,17) 169.0607 calculate D2E/DX2 analytically ! ! D22 D(8,1,19,20) 0.0263 calculate D2E/DX2 analytically ! ! D23 D(11,1,19,17) -35.4303 calculate D2E/DX2 analytically ! ! D24 D(11,1,19,20) 155.5353 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) 179.2353 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) -47.2899 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,9) 64.3144 calculate D2E/DX2 analytically ! ! D28 D(14,2,5,3) -64.0225 calculate D2E/DX2 analytically ! ! D29 D(14,2,5,6) 69.4523 calculate D2E/DX2 analytically ! ! D30 D(14,2,5,9) -178.9434 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) 57.215 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) -169.3103 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,9) -57.7059 calculate D2E/DX2 analytically ! ! D34 D(5,2,14,11) 68.0709 calculate D2E/DX2 analytically ! ! D35 D(5,2,14,15) -171.3881 calculate D2E/DX2 analytically ! ! D36 D(5,2,14,16) -56.5364 calculate D2E/DX2 analytically ! ! D37 D(7,2,14,11) 169.6422 calculate D2E/DX2 analytically ! ! D38 D(7,2,14,15) -69.8168 calculate D2E/DX2 analytically ! ! D39 D(7,2,14,16) 45.035 calculate D2E/DX2 analytically ! ! D40 D(17,2,14,11) -33.7701 calculate D2E/DX2 analytically ! ! D41 D(17,2,14,15) 86.7709 calculate D2E/DX2 analytically ! ! D42 D(17,2,14,16) -158.3773 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,18) 103.9397 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,19) -65.0993 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,18) -0.0136 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,19) -169.0526 calculate D2E/DX2 analytically ! ! D47 D(14,2,17,18) -155.5198 calculate D2E/DX2 analytically ! ! D48 D(14,2,17,19) 35.4412 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.047 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) -103.5533 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,9) 110.0302 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) 103.6433 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0429 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,9) -146.3735 calculate D2E/DX2 analytically ! ! D55 D(10,3,5,2) -109.9728 calculate D2E/DX2 analytically ! ! D56 D(10,3,5,6) 146.4268 calculate D2E/DX2 analytically ! ! D57 D(10,3,5,9) 0.0104 calculate D2E/DX2 analytically ! ! D58 D(1,3,10,21) -108.3935 calculate D2E/DX2 analytically ! ! D59 D(4,3,10,21) 159.163 calculate D2E/DX2 analytically ! ! D60 D(5,3,10,21) 5.5319 calculate D2E/DX2 analytically ! ! D61 D(2,5,9,21) 108.3751 calculate D2E/DX2 analytically ! ! D62 D(3,5,9,21) -5.5483 calculate D2E/DX2 analytically ! ! D63 D(6,5,9,21) -159.2018 calculate D2E/DX2 analytically ! ! D64 D(5,9,21,10) 8.7666 calculate D2E/DX2 analytically ! ! D65 D(5,9,21,22) -108.2091 calculate D2E/DX2 analytically ! ! D66 D(5,9,21,23) 124.668 calculate D2E/DX2 analytically ! ! D67 D(3,10,21,9) -8.7606 calculate D2E/DX2 analytically ! ! D68 D(3,10,21,22) 108.2157 calculate D2E/DX2 analytically ! ! D69 D(3,10,21,23) -124.661 calculate D2E/DX2 analytically ! ! D70 D(1,11,14,2) 0.0676 calculate D2E/DX2 analytically ! ! D71 D(1,11,14,15) -119.5724 calculate D2E/DX2 analytically ! ! D72 D(1,11,14,16) 125.0447 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,2) 119.7214 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 0.0815 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -115.3014 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,2) -124.9008 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,15) 115.4592 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,16) 0.0763 calculate D2E/DX2 analytically ! ! D79 D(2,17,19,1) 0.0165 calculate D2E/DX2 analytically ! ! D80 D(2,17,19,20) 169.1352 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,1) -169.107 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,20) 0.0118 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 0.990791 1.356743 0.290631 2 6 0 0.990170 -1.356628 0.291317 3 6 0 -0.622621 0.699967 -0.955806 4 1 0 -0.295945 1.414796 -1.686682 5 6 0 -0.622381 -0.699368 -0.956110 6 1 0 -0.294921 -1.413758 -1.687033 7 1 0 0.835384 -2.429962 0.189378 8 1 0 0.836807 2.430179 0.188439 9 8 0 -1.749011 -1.164335 -0.244290 10 8 0 -1.749326 1.164163 -0.243552 11 6 0 2.080875 0.770850 -0.574756 12 1 0 3.054611 1.136892 -0.183856 13 1 0 2.017693 1.155791 -1.609342 14 6 0 2.081097 -0.771720 -0.573631 15 1 0 3.054416 -1.136854 -0.180799 16 1 0 2.019406 -1.158256 -1.607704 17 6 0 0.600025 -0.703550 1.452664 18 1 0 0.138045 -1.248629 2.270519 19 6 0 0.600524 0.704404 1.452357 20 1 0 0.139096 1.250165 2.270073 21 6 0 -2.403729 -0.000352 0.328341 22 1 0 -2.236988 -0.000662 1.413464 23 1 0 -3.449408 -0.000404 -0.003762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713371 0.000000 3 C 2.141975 2.895858 0.000000 4 H 2.359836 3.639693 1.073256 0.000000 5 C 2.895562 2.142052 1.399335 2.260528 0.000000 6 H 3.638665 2.359786 2.260512 2.828554 1.073234 7 H 3.791245 1.089218 3.637813 4.425118 2.536174 8 H 1.089229 3.791307 2.536308 2.414582 3.637758 9 O 3.761448 2.797671 2.291426 3.292994 1.411445 10 O 2.798335 3.761025 1.411470 2.063433 2.291395 11 C 1.510115 2.542810 2.731138 2.701910 3.100736 12 H 2.129043 3.271903 3.782703 3.682654 4.181925 13 H 2.169057 3.313692 2.757924 2.329375 3.292160 14 C 2.542847 1.510091 3.101937 3.416147 2.731358 15 H 3.270905 2.128921 4.182720 4.472530 3.783033 16 H 3.314656 2.169092 3.295189 3.462324 2.759382 17 C 2.397462 1.388327 3.043920 3.891741 2.701201 18 H 3.381582 2.157550 3.845102 4.789741 3.360219 19 C 1.388331 2.397434 2.700991 3.340940 3.044140 20 H 2.157530 3.381593 3.359944 3.984002 3.845619 21 C 3.655940 3.655052 2.304740 3.241252 2.304699 22 H 3.677208 3.675923 2.951356 3.921999 2.951275 23 H 4.652299 4.651480 3.063924 3.844391 3.063919 6 7 8 9 10 6 H 0.000000 7 H 2.414783 0.000000 8 H 4.424258 4.860141 0.000000 9 O 2.063516 2.910151 4.449072 0.000000 10 O 3.293115 4.448133 2.911614 2.328498 0.000000 11 C 3.413807 3.518572 2.209874 4.303740 3.864561 12 H 4.470427 4.217430 2.594195 5.326733 4.804385 13 H 3.457861 4.182209 2.500115 4.629731 4.006979 14 C 2.701359 2.209921 3.518688 3.864239 4.304502 15 H 3.682862 2.594853 4.216379 4.803925 5.326777 16 H 2.329739 2.499730 4.183484 4.007481 4.632265 17 C 3.341111 2.152158 3.387416 2.934271 3.447456 18 H 3.984588 2.492584 4.284502 3.145211 3.962864 19 C 3.891555 3.387407 2.152119 3.448349 2.934158 20 H 4.789942 4.284559 2.492475 3.964439 3.145130 21 C 3.241376 4.051440 4.053163 1.453072 1.453066 22 H 3.921931 4.103578 4.105836 2.083364 2.083347 23 H 3.844705 4.929452 4.931157 2.074594 2.074607 11 12 13 14 15 11 C 0.000000 12 H 1.111284 0.000000 13 H 1.105685 1.762829 0.000000 14 C 1.542570 2.177718 2.189067 0.000000 15 H 2.177687 2.273748 2.893398 1.111301 0.000000 16 H 2.189112 2.892524 2.314048 1.105678 1.762884 17 C 2.911564 3.477128 3.852637 2.510795 2.979931 18 H 3.993554 4.496779 4.936358 3.477367 3.811387 19 C 2.510984 2.981071 3.403839 2.911300 3.475488 20 H 3.477542 3.812457 4.311368 3.993249 4.494855 21 C 4.639182 5.599031 4.963895 4.639205 5.598411 22 H 4.815827 5.643269 5.345751 4.815489 5.641947 23 H 5.612922 6.605160 5.814109 5.613035 6.604740 16 17 18 19 20 16 H 0.000000 17 C 3.404005 0.000000 18 H 4.311415 1.086013 0.000000 19 C 3.853142 1.407954 2.167398 0.000000 20 H 4.936923 2.167398 2.498794 1.086016 0.000000 21 C 4.965192 3.283463 3.433783 3.284148 3.435124 22 H 5.346435 2.923052 2.816513 2.924056 2.818532 23 H 5.815598 4.360447 4.427216 4.361076 4.428500 21 22 23 21 C 0.000000 22 H 1.097859 0.000000 23 H 1.097149 1.865072 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 0.990791 1.356743 0.290631 2 6 0 0.990170 -1.356628 0.291317 3 6 0 -0.622621 0.699967 -0.955806 4 1 0 -0.295945 1.414796 -1.686682 5 6 0 -0.622381 -0.699368 -0.956110 6 1 0 -0.294921 -1.413758 -1.687033 7 1 0 0.835384 -2.429962 0.189378 8 1 0 0.836807 2.430179 0.188439 9 8 0 -1.749011 -1.164335 -0.244290 10 8 0 -1.749326 1.164163 -0.243552 11 6 0 2.080875 0.770850 -0.574756 12 1 0 3.054611 1.136892 -0.183856 13 1 0 2.017693 1.155791 -1.609342 14 6 0 2.081097 -0.771720 -0.573631 15 1 0 3.054416 -1.136854 -0.180799 16 1 0 2.019406 -1.158256 -1.607704 17 6 0 0.600025 -0.703550 1.452664 18 1 0 0.138045 -1.248629 2.270519 19 6 0 0.600524 0.704404 1.452357 20 1 0 0.139096 1.250165 2.270073 21 6 0 -2.403729 -0.000352 0.328341 22 1 0 -2.236988 -0.000662 1.413464 23 1 0 -3.449408 -0.000404 -0.003762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532999 1.0814994 0.9943623 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.872323544611 2.563872721082 0.549212972681 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.872323544611 2.563872721082 0.549212972681 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.872323544611 2.563872721082 0.549212972681 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.872323544611 2.563872721082 0.549212972681 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.871149948774 -2.563655365814 0.550509324808 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.871149948774 -2.563655365814 0.550509324808 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.871149948774 -2.563655365814 0.550509324808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.871149948774 -2.563655365814 0.550509324808 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.176583293274 1.322745995567 -1.806211599214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.176583293274 1.322745995567 -1.806211599214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.176583293274 1.322745995567 -1.806211599214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.176583293274 1.322745995567 -1.806211599214 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.559255099090 2.673577028272 -3.187367076313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.559255099090 2.673577028272 -3.187367076313 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -0.559255099090 2.673577028272 -3.187367076313 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 16 S 6 bf 51 - 51 -1.176129798149 -1.321613922602 -1.806786075959 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 17 SP 3 bf 52 - 55 -1.176129798149 -1.321613922602 -1.806786075959 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 18 SP 1 bf 56 - 59 -1.176129798149 -1.321613922602 -1.806786075959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 19 D 1 bf 60 - 65 -1.176129798149 -1.321613922602 -1.806786075959 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -0.557320098660 -2.671615383835 -3.188030370186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -0.557320098660 -2.671615383835 -3.188030370186 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -0.557320098660 -2.671615383835 -3.188030370186 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 1.578646769542 -4.591962670599 0.357872532548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 1.578646769542 -4.591962670599 0.357872532548 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 1.578646769542 -4.591962670599 0.357872532548 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 1.581335985795 4.592372786570 0.356098079709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 1.581335985795 4.592372786570 0.356098079709 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 1.581335985795 4.592372786570 0.356098079709 0.1100000000D+01 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -3.305151964250 -2.200274181913 -0.461641220048 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 30 SP 3 bf 82 - 85 -3.305151964250 -2.200274181913 -0.461641220048 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 31 SP 1 bf 86 - 89 -3.305151964250 -2.200274181913 -0.461641220048 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -3.305151964250 -2.200274181913 -0.461641220048 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 33 S 6 bf 96 - 96 -3.305747162841 2.199949339068 -0.460246602162 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O10 Shell 34 SP 3 bf 97 - 100 -3.305747162841 2.199949339068 -0.460246602162 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O10 Shell 35 SP 1 bf 101 - 104 -3.305747162841 2.199949339068 -0.460246602162 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 36 D 1 bf 105 - 110 -3.305747162841 2.199949339068 -0.460246602162 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 3.932283750061 1.456695377412 -1.086131456278 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 38 SP 3 bf 112 - 115 3.932283750061 1.456695377412 -1.086131456278 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 39 SP 1 bf 116 - 119 3.932283750061 1.456695377412 -1.086131456278 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 3.932283750061 1.456695377412 -1.086131456278 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 126 - 126 5.772378126033 2.148414483305 -0.347437510933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 127 - 127 5.772378126033 2.148414483305 -0.347437510933 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 43 P 1 bf 128 - 130 5.772378126033 2.148414483305 -0.347437510933 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 131 - 131 3.812887084302 2.184128446498 -3.041215657196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 45 S 1 bf 132 - 132 3.812887084302 2.184128446498 -3.041215657196 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 46 P 1 bf 133 - 135 3.812887084302 2.184128446498 -3.041215657196 0.1100000000D+01 0.1000000000D+01 Atom C14 Shell 47 S 6 bf 136 - 136 3.932703226108 -1.458339463400 -1.084005514379 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 48 SP 3 bf 137 - 140 3.932703226108 -1.458339463400 -1.084005514379 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 49 SP 1 bf 141 - 144 3.932703226108 -1.458339463400 -1.084005514379 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 50 D 1 bf 145 - 150 3.932703226108 -1.458339463400 -1.084005514379 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 151 - 151 5.772009565827 -2.148342752434 -0.341660618145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 152 - 152 5.772009565827 -2.148342752434 -0.341660618145 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 53 P 1 bf 153 - 155 5.772009565827 -2.148342752434 -0.341660618145 0.1100000000D+01 0.1000000000D+01 Atom H16 Shell 54 S 3 bf 156 - 156 3.816124120430 -2.188786642175 -3.038120285790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 55 S 1 bf 157 - 157 3.816124120430 -2.188786642175 -3.038120285790 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 56 P 1 bf 158 - 160 3.816124120430 -2.188786642175 -3.038120285790 0.1100000000D+01 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 1.133882764930 -1.329516791487 2.745137100057 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 1.133882764930 -1.329516791487 2.745137100057 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 1.133882764930 -1.329516791487 2.745137100057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 1.133882764930 -1.329516791487 2.745137100057 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 0.260867070810 -2.359566809350 4.290659066468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 0.260867070810 -2.359566809350 4.290659066468 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 0.260867070810 -2.359566809350 4.290659066468 0.1100000000D+01 0.1000000000D+01 Atom C19 Shell 64 S 6 bf 181 - 181 1.134825777659 1.331130676200 2.744556954134 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 65 SP 3 bf 182 - 185 1.134825777659 1.331130676200 2.744556954134 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 66 SP 1 bf 186 - 189 1.134825777659 1.331130676200 2.744556954134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 67 D 1 bf 190 - 195 1.134825777659 1.331130676200 2.744556954134 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 68 S 3 bf 196 - 196 0.262853242882 2.362469513119 4.289816248613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 69 S 1 bf 197 - 197 0.262853242882 2.362469513119 4.289816248613 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 70 P 1 bf 198 - 200 0.262853242882 2.362469513119 4.289816248613 0.1100000000D+01 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 -4.542389645958 -0.000665070262 0.620474545152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 72 SP 3 bf 202 - 205 -4.542389645958 -0.000665070262 0.620474545152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 73 SP 1 bf 206 - 209 -4.542389645958 -0.000665070262 0.620474545152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 -4.542389645958 -0.000665070262 0.620474545152 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 -4.227294820843 -0.001250890028 2.671059835648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 -4.227294820843 -0.001250890028 2.671059835648 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 -4.227294820843 -0.001250890028 2.671059835648 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -6.518436578869 -0.000763306767 -0.007109172757 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -6.518436578869 -0.000763306767 -0.007109172757 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -6.518436578869 -0.000763306767 -0.007109172757 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6107184682 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= 225 RedAO= T EigKep= 9.09D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.502796070 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.78D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.19D-02 3.63D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.30D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 9.61D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.85D-09 5.95D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-12 1.83D-07. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.85D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 389 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16433 -19.16432 -10.28707 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16938 Alpha occ. eigenvalues -- -10.16887 -1.08261 -0.99366 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60795 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52748 -0.50045 -0.49131 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44236 -0.42493 -0.41080 -0.39850 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36018 -0.35572 -0.34224 Alpha occ. eigenvalues -- -0.33177 -0.32294 -0.31905 -0.27367 -0.19921 Alpha occ. eigenvalues -- -0.18733 Alpha virt. eigenvalues -- 0.00511 0.01799 0.07795 0.10056 0.10620 Alpha virt. eigenvalues -- 0.11318 0.12915 0.13646 0.14022 0.14519 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17670 0.18570 0.19374 Alpha virt. eigenvalues -- 0.20107 0.20463 0.24238 0.24288 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31137 0.32557 0.35942 0.43196 Alpha virt. eigenvalues -- 0.46480 0.47448 0.49328 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53476 0.56331 0.56647 0.57232 Alpha virt. eigenvalues -- 0.58068 0.60218 0.63127 0.64816 0.65666 Alpha virt. eigenvalues -- 0.68538 0.69454 0.71993 0.73728 0.76395 Alpha virt. eigenvalues -- 0.76611 0.78927 0.80244 0.82113 0.82673 Alpha virt. eigenvalues -- 0.83230 0.83318 0.84295 0.84890 0.86851 Alpha virt. eigenvalues -- 0.86987 0.87584 0.87856 0.89257 0.92222 Alpha virt. eigenvalues -- 0.92836 0.92964 0.95235 0.96913 1.02315 Alpha virt. eigenvalues -- 1.04774 1.06969 1.10422 1.12719 1.13628 Alpha virt. eigenvalues -- 1.17160 1.20900 1.21403 1.23383 1.27713 Alpha virt. eigenvalues -- 1.30265 1.35075 1.37199 1.37801 1.40940 Alpha virt. eigenvalues -- 1.41757 1.44789 1.47902 1.55659 1.60160 Alpha virt. eigenvalues -- 1.60208 1.61100 1.65221 1.67930 1.69252 Alpha virt. eigenvalues -- 1.70457 1.71425 1.76483 1.81355 1.84069 Alpha virt. eigenvalues -- 1.84409 1.87428 1.89660 1.91118 1.91386 Alpha virt. eigenvalues -- 1.91685 1.93297 1.93758 1.95458 1.97498 Alpha virt. eigenvalues -- 1.98481 2.01525 2.02022 2.02237 2.04660 Alpha virt. eigenvalues -- 2.06391 2.08325 2.09823 2.15825 2.18577 Alpha virt. eigenvalues -- 2.19187 2.24729 2.25162 2.26401 2.29002 Alpha virt. eigenvalues -- 2.30835 2.32404 2.33482 2.36010 2.38980 Alpha virt. eigenvalues -- 2.39854 2.41650 2.41963 2.45533 2.45809 Alpha virt. eigenvalues -- 2.46406 2.47997 2.48732 2.51257 2.53066 Alpha virt. eigenvalues -- 2.55607 2.56896 2.57181 2.58734 2.59178 Alpha virt. eigenvalues -- 2.61366 2.62281 2.64054 2.69672 2.73214 Alpha virt. eigenvalues -- 2.73554 2.75780 2.76209 2.77373 2.77859 Alpha virt. eigenvalues -- 2.79961 2.84720 2.86186 2.89296 2.92136 Alpha virt. eigenvalues -- 2.96398 2.97690 3.06256 3.09970 3.11280 Alpha virt. eigenvalues -- 3.21657 3.25733 3.25763 3.28152 3.29238 Alpha virt. eigenvalues -- 3.32460 3.34407 3.38648 3.39553 3.47325 Alpha virt. eigenvalues -- 3.52775 3.68833 3.76763 4.06927 4.22727 Alpha virt. eigenvalues -- 4.25999 4.38125 4.42796 4.53428 4.54761 Alpha virt. eigenvalues -- 4.60415 4.70809 4.82269 5.07906 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16433 -19.16432 -10.28707 -10.24316 -10.24262 1 1 C 1S -0.00001 0.00000 0.00005 -0.00008 0.00020 2 2S -0.00011 0.00000 0.00018 -0.00049 0.00104 3 2PX -0.00007 -0.00002 -0.00002 0.00005 0.00003 4 2PY 0.00000 0.00001 -0.00003 0.00003 -0.00008 5 2PZ 0.00002 0.00000 0.00000 -0.00004 0.00014 6 3S 0.00095 -0.00015 -0.00131 0.00207 -0.00455 7 3PX 0.00028 0.00013 0.00036 -0.00118 0.00165 8 3PY -0.00035 0.00010 0.00064 -0.00035 0.00128 9 3PZ -0.00037 -0.00013 -0.00048 -0.00008 -0.00025 10 4XX 0.00005 -0.00001 0.00004 -0.00004 0.00007 11 4YY 0.00001 -0.00001 0.00006 -0.00024 0.00032 12 4ZZ 0.00002 0.00001 0.00005 -0.00012 0.00019 13 4XY -0.00001 -0.00001 -0.00003 0.00010 -0.00016 14 4XZ -0.00001 0.00001 0.00003 0.00011 -0.00014 15 4YZ 0.00002 0.00001 0.00001 0.00002 -0.00004 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00021 17 2S 0.00003 -0.00010 0.00018 -0.00048 -0.00105 18 2PX 0.00000 -0.00007 -0.00002 0.00005 -0.00003 19 2PY -0.00001 0.00000 0.00003 -0.00003 -0.00008 20 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 21 3S -0.00044 0.00085 -0.00132 0.00202 0.00458 22 3PX 0.00004 0.00031 0.00036 -0.00116 -0.00167 23 3PY -0.00021 0.00030 -0.00064 0.00034 0.00128 24 3PZ -0.00001 -0.00040 -0.00048 -0.00009 0.00025 25 4XX -0.00002 0.00004 0.00004 -0.00003 -0.00007 26 4YY -0.00001 0.00001 0.00006 -0.00024 -0.00032 27 4ZZ 0.00000 0.00002 0.00005 -0.00012 -0.00020 28 4XY 0.00000 0.00001 0.00003 -0.00010 -0.00016 29 4XZ 0.00001 -0.00001 0.00003 0.00010 0.00014 30 4YZ 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 31 3 C 1S 0.00000 0.00000 -0.00015 0.70678 -0.69775 32 2S 0.00021 0.00011 -0.00044 0.03493 -0.03557 33 2PX -0.00027 0.00000 -0.00001 -0.00031 0.00025 34 2PY 0.00016 0.00004 0.00014 0.00025 0.00010 35 2PZ 0.00016 0.00001 -0.00001 0.00052 -0.00059 36 3S -0.00201 -0.00022 0.00103 -0.00824 0.02132 37 3PX 0.00121 -0.00031 -0.00074 -0.00014 -0.00021 38 3PY -0.00076 -0.00011 -0.00052 -0.00069 -0.00545 39 3PZ -0.00081 0.00027 0.00078 -0.00114 0.00372 40 4XX 0.00014 -0.00002 0.00006 -0.00634 0.00597 41 4YY 0.00013 -0.00010 -0.00004 -0.00636 0.00553 42 4ZZ 0.00008 -0.00003 -0.00006 -0.00629 0.00588 43 4XY -0.00008 -0.00004 0.00004 -0.00006 -0.00008 44 4XZ -0.00009 0.00001 -0.00015 -0.00019 0.00017 45 4YZ 0.00004 0.00005 0.00000 -0.00016 0.00011 46 4 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00019 47 2S 0.00004 0.00014 0.00034 0.00153 -0.00036 48 3PX 0.00001 0.00002 0.00002 0.00007 -0.00015 49 3PY 0.00005 -0.00002 -0.00001 0.00010 -0.00004 50 3PZ -0.00003 0.00002 -0.00001 -0.00005 0.00017 51 5 C 1S -0.00001 0.00000 -0.00015 0.69739 0.70714 52 2S 0.00004 0.00024 -0.00044 0.03445 0.03603 53 2PX 0.00008 -0.00026 -0.00001 -0.00031 -0.00025 54 2PY 0.00001 -0.00017 -0.00014 -0.00025 0.00010 55 2PZ -0.00004 0.00015 -0.00001 0.00051 0.00060 56 3S 0.00041 -0.00198 0.00104 -0.00796 -0.02143 57 3PX -0.00067 0.00106 -0.00074 -0.00014 0.00021 58 3PY -0.00013 0.00076 0.00052 0.00077 -0.00544 59 3PZ 0.00051 -0.00068 0.00078 -0.00110 -0.00374 60 4XX -0.00006 0.00013 0.00006 -0.00626 -0.00605 61 4YY -0.00013 0.00009 -0.00004 -0.00628 -0.00561 62 4ZZ -0.00005 0.00007 -0.00006 -0.00621 -0.00596 63 4XY 0.00002 0.00009 -0.00004 0.00006 -0.00008 64 4XZ 0.00004 -0.00008 -0.00015 -0.00019 -0.00018 65 4YZ -0.00003 -0.00005 0.00000 0.00016 0.00012 66 6 H 1S 0.00006 0.00009 0.00006 -0.00027 -0.00019 67 2S 0.00012 0.00008 0.00034 0.00152 0.00038 68 3PX 0.00002 0.00001 0.00002 0.00007 0.00015 69 3PY 0.00003 -0.00004 0.00001 -0.00010 -0.00004 70 3PZ 0.00003 -0.00002 -0.00001 -0.00005 -0.00017 71 7 H 1S 0.00000 0.00001 0.00001 -0.00008 -0.00012 72 2S -0.00003 0.00003 -0.00017 -0.00013 -0.00014 73 3PX 0.00000 -0.00004 -0.00003 0.00005 0.00011 74 3PY 0.00001 0.00000 -0.00001 0.00005 0.00004 75 3PZ 0.00000 0.00002 0.00002 0.00000 0.00001 76 8 H 1S 0.00001 0.00001 0.00001 -0.00009 0.00012 77 2S 0.00004 -0.00002 -0.00017 -0.00013 0.00014 78 3PX -0.00004 -0.00001 -0.00003 0.00006 -0.00011 79 3PY 0.00000 0.00000 0.00001 -0.00005 0.00004 80 3PZ 0.00002 0.00001 0.00002 0.00000 -0.00002 81 9 O 1S -0.15609 0.98037 -0.00008 -0.00003 -0.00014 82 2S -0.00398 0.02542 -0.00008 0.00005 -0.00041 83 2PX -0.00004 0.00024 0.00008 -0.00008 -0.00004 84 2PY -0.00015 0.00085 0.00000 0.00004 -0.00004 85 2PZ 0.00003 -0.00009 -0.00006 0.00007 0.00000 86 3S -0.00223 0.01280 0.00174 0.00030 0.00410 87 3PX -0.00018 0.00038 -0.00060 0.00047 0.00073 88 3PY 0.00004 0.00037 -0.00009 -0.00065 0.00051 89 3PZ 0.00005 -0.00015 0.00045 -0.00026 0.00006 90 4XX 0.00131 -0.00808 -0.00019 -0.00018 -0.00040 91 4YY 0.00127 -0.00817 -0.00052 -0.00003 -0.00039 92 4ZZ 0.00131 -0.00808 -0.00007 -0.00007 -0.00034 93 4XY -0.00001 0.00001 0.00018 -0.00008 -0.00015 94 4XZ 0.00002 0.00004 0.00018 0.00028 0.00035 95 4YZ 0.00001 -0.00002 -0.00018 0.00004 0.00012 96 10 O 1S 0.98037 0.15610 -0.00008 -0.00004 0.00014 97 2S 0.02540 0.00411 -0.00008 0.00005 0.00042 98 2PX 0.00024 0.00003 0.00008 -0.00008 0.00004 99 2PY -0.00085 -0.00012 0.00000 -0.00004 -0.00004 100 2PZ -0.00009 0.00000 -0.00006 0.00006 0.00000 101 3S 0.01286 0.00186 0.00174 0.00035 -0.00409 102 3PX 0.00041 -0.00005 -0.00060 0.00047 -0.00072 103 3PY -0.00034 -0.00015 0.00009 0.00064 0.00052 104 3PZ -0.00016 0.00000 0.00045 -0.00026 -0.00006 105 4XX -0.00809 -0.00126 -0.00019 -0.00018 0.00040 106 4YY -0.00816 -0.00133 -0.00052 -0.00003 0.00039 107 4ZZ -0.00809 -0.00126 -0.00007 -0.00007 0.00034 108 4XY -0.00001 0.00001 -0.00018 0.00008 -0.00015 109 4XZ 0.00003 0.00003 0.00018 0.00028 -0.00035 110 4YZ 0.00002 0.00000 0.00018 -0.00004 0.00012 111 11 C 1S 0.00003 0.00000 -0.00002 -0.00008 0.00006 112 2S 0.00015 -0.00001 -0.00005 -0.00012 0.00012 113 2PX -0.00001 0.00001 0.00001 0.00012 -0.00014 114 2PY -0.00001 -0.00002 0.00004 0.00003 0.00002 115 2PZ -0.00003 0.00000 0.00002 0.00006 -0.00001 116 3S -0.00109 0.00013 0.00009 0.00030 0.00023 117 3PX 0.00057 -0.00011 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-0.032836 0.365536 -0.033600 2 C 0.372728 0.000252 -0.032877 -0.000133 -0.040409 0.002228 3 C 0.001731 -0.014270 -0.036914 0.222205 -0.024596 0.002817 4 H -0.000063 -0.001182 0.002066 -0.033639 -0.003422 -0.000322 5 C -0.014278 0.001731 0.222184 -0.036899 -0.012420 0.000513 6 H -0.001181 -0.000063 -0.033632 0.002068 0.000164 0.000024 7 H 0.638517 -0.000004 0.001622 -0.000021 0.005548 -0.000125 8 H -0.000004 0.638543 -0.000021 0.001613 -0.049684 -0.001203 9 O 0.001622 -0.000021 8.254197 -0.040784 0.000272 -0.000001 10 O -0.000021 0.001613 -0.040784 8.254161 0.000797 -0.000044 11 C 0.005548 -0.049684 0.000272 0.000797 4.977443 0.372283 12 H -0.000125 -0.001203 -0.000001 -0.000044 0.372283 0.644040 13 H -0.000183 -0.001866 -0.000006 0.000192 0.366945 -0.042998 14 C -0.049673 0.005547 0.000800 0.000272 0.338316 -0.035474 15 H -0.001192 -0.000125 -0.000044 -0.000001 -0.035497 -0.012785 16 H -0.001882 -0.000183 0.000192 -0.000006 -0.030952 0.005072 17 C -0.035726 0.006851 0.003007 0.002978 -0.027837 0.002384 18 H -0.007880 -0.000147 0.000169 -0.000045 -0.000071 0.000005 19 C 0.006852 -0.035723 0.002974 0.003019 -0.029299 -0.006430 20 H -0.000147 -0.007882 -0.000045 0.000171 0.004989 -0.000014 21 C -0.000111 -0.000111 0.249490 0.249480 -0.000023 0.000001 22 H -0.000002 -0.000002 -0.044570 -0.044567 -0.000039 0.000002 23 H 0.000001 0.000001 -0.037259 -0.037258 0.000005 0.000000 13 14 15 16 17 18 1 C -0.038679 -0.040426 0.002215 0.002134 -0.044811 0.005780 2 C 0.002122 0.365523 -0.033633 -0.038631 0.521559 -0.048434 3 C -0.006931 -0.012402 0.000512 0.000666 -0.035826 0.000555 4 H 0.008101 0.000167 0.000024 -0.000557 0.001375 0.000013 5 C 0.000669 -0.024608 0.002818 -0.006917 -0.021801 0.000473 6 H -0.000563 -0.003402 -0.000322 0.008088 0.000161 -0.000177 7 H -0.000183 -0.049673 -0.001192 -0.001882 -0.035726 -0.007880 8 H -0.001866 0.005547 -0.000125 -0.000183 0.006851 -0.000147 9 O -0.000006 0.000800 -0.000044 0.000192 0.003007 0.000169 10 O 0.000192 0.000272 -0.000001 -0.000006 0.002978 -0.000045 11 C 0.366945 0.338316 -0.035497 -0.030952 -0.027837 -0.000071 12 H -0.042998 -0.035474 -0.012785 0.005072 0.002384 0.000005 13 H 0.662885 -0.030951 0.005082 -0.013831 0.000785 0.000016 14 C -0.030951 4.977370 0.372287 0.366974 -0.029314 0.004987 15 H 0.005082 0.372287 0.644065 -0.042983 -0.006452 -0.000014 16 H -0.013831 0.366974 -0.042983 0.662787 0.004204 -0.000184 17 C 0.000785 -0.029314 -0.006452 0.004204 4.837442 0.378922 18 H 0.000016 0.004987 -0.000014 -0.000184 0.378922 0.644214 19 C 0.004201 -0.027806 0.002396 0.000783 0.551289 -0.048870 20 H -0.000184 -0.000072 0.000005 0.000016 -0.048867 -0.007765 21 C -0.000011 -0.000023 0.000001 -0.000011 -0.000295 -0.000268 22 H -0.000003 -0.000039 0.000002 -0.000003 -0.000758 0.001083 23 H 0.000000 0.000005 0.000000 0.000000 0.000448 -0.000004 19 20 21 22 23 1 C 0.521556 -0.048424 0.000281 0.001388 -0.000129 2 C -0.044830 0.005782 0.000279 0.001390 -0.000129 3 C -0.021846 0.000470 -0.051634 0.003625 0.003991 4 H 0.000162 -0.000177 0.005375 -0.000342 0.000056 5 C -0.035845 0.000554 -0.051612 0.003621 0.003992 6 H 0.001375 0.000013 0.005375 -0.000342 0.000056 7 H 0.006852 -0.000147 -0.000111 -0.000002 0.000001 8 H -0.035723 -0.007882 -0.000111 -0.000002 0.000001 9 O 0.002974 -0.000045 0.249490 -0.044570 -0.037259 10 O 0.003019 0.000171 0.249480 -0.044567 -0.037258 11 C -0.029299 0.004989 -0.000023 -0.000039 0.000005 12 H -0.006430 -0.000014 0.000001 0.000002 0.000000 13 H 0.004201 -0.000184 -0.000011 -0.000003 0.000000 14 C -0.027806 -0.000072 -0.000023 -0.000039 0.000005 15 H 0.002396 0.000005 0.000001 0.000002 0.000000 16 H 0.000783 0.000016 -0.000011 -0.000003 0.000000 17 C 0.551289 -0.048867 -0.000295 -0.000758 0.000448 18 H -0.048870 -0.007765 -0.000268 0.001083 -0.000004 19 C 4.837355 0.378916 -0.000292 -0.000770 0.000448 20 H 0.378916 0.644207 -0.000265 0.001076 -0.000004 21 C -0.000292 -0.000265 4.552332 0.372101 0.366017 22 H -0.000770 0.001076 0.372101 0.656630 -0.061514 23 H 0.000448 -0.000004 0.366017 -0.061514 0.652106 Mulliken charges: 1 1 C -0.127617 2 C -0.127578 3 C 0.139274 4 H 0.122520 5 C 0.139213 6 H 0.122511 7 H 0.085218 8 H 0.085198 9 O -0.510693 10 O -0.510726 11 C -0.178048 12 H 0.103627 13 H 0.085207 14 C -0.178057 15 H 0.103640 16 H 0.085226 17 C -0.059719 18 H 0.077642 19 C -0.059613 20 H 0.077646 21 C 0.303924 22 H 0.112036 23 H 0.109168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042419 2 C -0.042360 3 C 0.261794 5 C 0.261724 9 O -0.510693 10 O -0.510726 11 C 0.010786 14 C 0.010809 17 C 0.017923 19 C 0.018034 21 C 0.525127 APT charges: 1 1 C -0.464620 2 C -0.464328 3 C -0.315787 4 H 0.451708 5 C -0.315540 6 H 0.451520 7 H 0.438652 8 H 0.438797 9 O -0.341264 10 O -0.341162 11 C -0.885029 12 H 0.536431 13 H 0.373506 14 C -0.885295 15 H 0.536173 16 H 0.373933 17 C -0.465521 18 H 0.459029 19 C -0.465431 20 H 0.459149 21 C -0.458003 22 H 0.270478 23 H 0.612604 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025823 2 C -0.025676 3 C 0.135920 5 C 0.135981 9 O -0.341264 10 O -0.341162 11 C 0.024908 14 C 0.024811 17 C -0.006493 19 C -0.006282 21 C 0.425079 Electronic spatial extent (au): = 1410.8432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4527 Y= 0.0001 Z= -0.6673 Tot= 0.8063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5662 YY= -66.3129 ZZ= -62.8108 XY= 0.0013 XZ= -3.8585 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0029 YY= -1.7496 ZZ= 1.7525 XY= 0.0013 XZ= -3.8585 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3042 YYY= 0.0064 ZZZ= -3.1624 XYY= 4.4011 XXY= -0.0041 XXZ= 2.2321 XZZ= -9.7450 YZZ= -0.0001 YYZ= -2.9914 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.4941 YYYY= -455.7498 ZZZZ= -374.9816 XXXY= 0.0232 XXXZ= -9.6123 YYYX= 0.0036 YYYZ= -0.0010 ZZZX= -10.4964 ZZZY= 0.0120 XXYY= -266.5085 XXZZ= -239.5206 YYZZ= -133.5036 XXYZ= -0.0098 YYXZ= -2.6764 ZZXY= -0.0072 N-N= 6.586107184682D+02 E-N=-2.482334016554D+03 KE= 4.958069021544D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164328 29.027149 2 O -19.164316 29.027188 3 O -10.287068 15.890435 4 O -10.243156 15.883099 5 O -10.242621 15.894419 6 O -10.187547 15.882149 7 O -10.187520 15.889014 8 O -10.187291 15.886644 9 O -10.187146 15.892852 10 O -10.169378 15.877410 11 O -10.168870 15.886873 12 O -1.082613 2.283486 13 O -0.993658 2.767576 14 O -0.837543 1.391285 15 O -0.757810 1.706579 16 O -0.738286 1.484488 17 O -0.734101 1.514210 18 O -0.638438 1.882499 19 O -0.607953 1.657778 20 O -0.604909 1.481928 21 O -0.588769 1.406875 22 O -0.527482 1.218809 23 O -0.500450 1.094652 24 O -0.491315 1.127276 25 O -0.472881 1.381248 26 O -0.455328 1.075312 27 O -0.442360 1.574529 28 O -0.424931 1.491189 29 O -0.410796 1.470400 30 O -0.398500 1.222486 31 O -0.392358 1.412053 32 O -0.383624 1.609527 33 O -0.360184 1.502842 34 O -0.355718 1.402314 35 O -0.342241 2.170947 36 O -0.331772 1.817543 37 O -0.322942 1.589060 38 O -0.319049 1.388921 39 O -0.273674 1.540481 40 O -0.199206 1.475988 41 O -0.187326 1.723941 42 V 0.005113 1.530350 43 V 0.017991 1.556123 44 V 0.077949 0.905099 45 V 0.100562 1.306233 46 V 0.106205 1.772646 47 V 0.113177 0.960715 48 V 0.129149 1.426557 49 V 0.136463 1.018925 50 V 0.140224 1.627916 51 V 0.145194 1.326977 52 V 0.165548 1.513762 53 V 0.170816 1.266062 54 V 0.176702 2.077752 55 V 0.185704 1.317956 56 V 0.193736 1.258138 57 V 0.201066 1.190103 58 V 0.204629 1.850560 59 V 0.242380 1.301255 60 V 0.242878 1.337326 61 V 0.244975 1.466293 62 V 0.307473 1.656579 63 V 0.311371 1.472332 64 V 0.325567 1.966144 65 V 0.359425 2.342371 66 V 0.431965 1.978554 67 V 0.464800 1.743675 68 V 0.474478 1.906484 69 V 0.493275 1.725386 70 V 0.503016 2.070511 71 V 0.522127 2.198654 72 V 0.534552 2.518904 73 V 0.534758 1.827650 74 V 0.563314 1.875117 75 V 0.566470 2.033273 76 V 0.572321 1.999361 77 V 0.580684 2.321344 78 V 0.602180 2.009969 79 V 0.631275 2.007581 80 V 0.648159 2.587560 81 V 0.656660 2.533576 82 V 0.685383 2.481184 83 V 0.694538 2.246668 84 V 0.719925 2.403150 85 V 0.737280 2.507646 86 V 0.763951 2.411174 87 V 0.766109 2.516383 88 V 0.789271 2.660514 89 V 0.802444 2.455066 90 V 0.821132 2.415352 91 V 0.826731 2.499629 92 V 0.832295 2.667845 93 V 0.833178 2.434663 94 V 0.842950 2.590520 95 V 0.848897 2.382470 96 V 0.868508 2.315915 97 V 0.869874 2.561780 98 V 0.875838 2.689653 99 V 0.878557 2.368817 100 V 0.892573 2.686526 101 V 0.922216 2.435735 102 V 0.928360 2.434542 103 V 0.929637 2.622358 104 V 0.952350 2.550216 105 V 0.969125 2.444965 106 V 1.023151 2.652739 107 V 1.047738 2.384449 108 V 1.069686 2.853017 109 V 1.104222 2.749559 110 V 1.127185 2.476255 111 V 1.136279 2.587021 112 V 1.171597 2.519756 113 V 1.208999 2.389811 114 V 1.214027 2.826014 115 V 1.233830 2.402211 116 V 1.277127 2.459830 117 V 1.302647 2.558199 118 V 1.350752 3.032514 119 V 1.371990 2.452326 120 V 1.378005 2.664669 121 V 1.409398 2.545268 122 V 1.417572 2.593470 123 V 1.447892 2.604603 124 V 1.479016 2.632401 125 V 1.556590 2.912361 126 V 1.601599 2.723019 127 V 1.602081 2.757973 128 V 1.611000 2.773066 129 V 1.652210 2.783705 130 V 1.679304 2.705833 131 V 1.692519 2.894863 132 V 1.704568 2.740980 133 V 1.714246 2.904733 134 V 1.764835 2.989286 135 V 1.813551 3.108159 136 V 1.840686 3.090791 137 V 1.844090 3.094495 138 V 1.874281 3.115338 139 V 1.896604 3.152624 140 V 1.911181 3.698626 141 V 1.913862 3.139637 142 V 1.916852 3.289482 143 V 1.932972 3.190637 144 V 1.937578 3.085299 145 V 1.954583 3.347468 146 V 1.974977 3.263437 147 V 1.984811 3.180917 148 V 2.015245 3.246355 149 V 2.020221 3.228861 150 V 2.022371 3.205980 151 V 2.046595 3.427094 152 V 2.063911 3.339509 153 V 2.083254 3.302397 154 V 2.098233 3.346997 155 V 2.158248 3.322442 156 V 2.185765 3.554293 157 V 2.191873 3.406845 158 V 2.247293 3.399432 159 V 2.251623 3.607951 160 V 2.264010 3.230068 161 V 2.290017 3.549633 162 V 2.308345 3.484445 163 V 2.324042 3.705523 164 V 2.334824 3.472447 165 V 2.360100 3.516550 166 V 2.389797 3.472502 167 V 2.398542 3.592722 168 V 2.416501 3.556832 169 V 2.419633 3.509967 170 V 2.455329 3.575330 171 V 2.458094 3.577105 172 V 2.464058 3.623083 173 V 2.479965 3.545802 174 V 2.487320 3.749692 175 V 2.512574 3.676431 176 V 2.530663 3.766822 177 V 2.556068 3.677650 178 V 2.568964 3.807488 179 V 2.571810 3.870322 180 V 2.587338 3.620741 181 V 2.591779 3.774744 182 V 2.613658 3.776912 183 V 2.622807 3.947308 184 V 2.640540 3.995689 185 V 2.696720 3.816106 186 V 2.732135 4.004128 187 V 2.735538 4.027354 188 V 2.757796 3.792227 189 V 2.762093 4.057490 190 V 2.773730 3.908529 191 V 2.778590 4.223441 192 V 2.799607 4.026925 193 V 2.847197 4.564150 194 V 2.861858 4.141748 195 V 2.892955 4.119854 196 V 2.921360 4.195061 197 V 2.963976 4.305182 198 V 2.976902 4.355926 199 V 3.062564 4.558971 200 V 3.099700 4.600359 201 V 3.112804 4.964651 202 V 3.216572 4.952969 203 V 3.257332 4.788241 204 V 3.257628 5.046556 205 V 3.281517 4.993450 206 V 3.292382 5.060643 207 V 3.324599 5.024436 208 V 3.344070 5.124808 209 V 3.386482 4.997043 210 V 3.395532 5.017203 211 V 3.473254 5.258958 212 V 3.527752 5.124860 213 V 3.688335 5.936896 214 V 3.767629 5.718825 215 V 4.069269 10.846700 216 V 4.227266 10.056168 217 V 4.259988 10.509784 218 V 4.381254 9.991025 219 V 4.427957 10.274755 220 V 4.534282 10.325609 221 V 4.547606 10.022035 222 V 4.604145 10.380005 223 V 4.708091 10.431041 224 V 4.822695 10.452526 225 V 5.079059 11.711665 Total kinetic energy from orbitals= 4.958069021544D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.672 0.008 175.868 16.429 -0.003 167.681 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 -0.010723636 -0.001138461 -0.018202371 2 6 -0.010714094 0.001152392 -0.018212933 3 6 -0.004629141 0.014896915 0.019946421 4 1 -0.000009365 -0.004249696 -0.011448403 5 6 -0.004617797 -0.014902772 0.019972712 6 1 -0.000027707 0.004243274 -0.011460585 7 1 0.001746590 0.000278685 0.003664640 8 1 0.001744181 -0.000283554 0.003658916 9 8 -0.003918448 0.018071672 -0.000486192 10 8 -0.003867953 -0.018077896 -0.000490900 11 6 0.014239343 0.008975869 -0.000351792 12 1 -0.006176456 -0.002665943 -0.003893642 13 1 -0.000667229 0.000053570 0.005426072 14 6 0.014263440 -0.008977801 -0.000303614 15 1 -0.006174912 0.002655184 -0.003914786 16 1 -0.000673940 -0.000034738 0.005427518 17 6 0.004685456 0.015144011 0.013842965 18 1 -0.001194812 -0.000124784 -0.000524298 19 6 0.004686376 -0.015138396 0.013867253 20 1 -0.001195895 0.000123644 -0.000529412 21 6 0.022384212 0.000001861 -0.021004644 22 1 -0.008363238 -0.000000759 -0.002543509 23 1 -0.000794975 -0.000002276 0.007560586 ------------------------------------------------------------------- Cartesian Forces: Max 0.022384212 RMS 0.009254285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015168828 RMS 0.003564069 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 --- -0.04151 0.00021 0.00189 0.00242 0.00407 Eigenvalues --- 0.01337 0.01401 0.01493 0.01571 0.02273 Eigenvalues --- 0.02364 0.02510 0.02868 0.03305 0.03470 Eigenvalues --- 0.03553 0.03984 0.04272 0.04618 0.05130 Eigenvalues --- 0.05138 0.05479 0.07108 0.07205 0.07367 Eigenvalues --- 0.07577 0.07776 0.08408 0.09210 0.09436 Eigenvalues --- 0.09545 0.10027 0.10478 0.10880 0.11689 Eigenvalues --- 0.11740 0.12640 0.14490 0.18558 0.19081 Eigenvalues --- 0.23532 0.25291 0.25728 0.26072 0.28469 Eigenvalues --- 0.29688 0.29920 0.30245 0.31298 0.31683 Eigenvalues --- 0.32046 0.32542 0.33699 0.35082 0.35086 Eigenvalues --- 0.35790 0.35867 0.37344 0.38573 0.38937 Eigenvalues --- 0.41357 0.41587 0.43715 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.55285 0.55279 -0.18525 0.18514 0.14123 D63 R10 D48 D23 D47 1 -0.14115 -0.13195 -0.12200 0.12196 -0.12060 RFO step: Lambda0=4.013754718D-03 Lambda=-1.19928295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.03933863 RMS(Int)= 0.00050419 Iteration 2 RMS(Cart)= 0.00049919 RMS(Int)= 0.00016678 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04775 0.00097 0.00000 0.18233 0.18245 4.23020 R2 2.05834 -0.00087 0.00000 -0.00168 -0.00168 2.05666 R3 2.85370 0.00340 0.00000 0.00529 0.00524 2.85894 R4 2.62356 0.01172 0.00000 -0.00423 -0.00436 2.61920 R5 4.04789 0.00098 0.00000 0.18223 0.18236 4.23025 R6 2.05832 -0.00087 0.00000 -0.00168 -0.00168 2.05665 R7 2.85366 0.00341 0.00000 0.00532 0.00527 2.85893 R8 2.62356 0.01172 0.00000 -0.00422 -0.00436 2.61920 R9 2.02816 0.00496 0.00000 0.00832 0.00832 2.03648 R10 2.64436 0.00236 0.00000 -0.02244 -0.02228 2.62208 R11 2.66729 -0.00870 0.00000 -0.03098 -0.03106 2.63623 R12 2.02812 0.00497 0.00000 0.00835 0.00835 2.03647 R13 2.66724 -0.00867 0.00000 -0.03092 -0.03100 2.63624 R14 2.74591 -0.01517 0.00000 -0.04345 -0.04325 2.70266 R15 2.74590 -0.01516 0.00000 -0.04340 -0.04320 2.70270 R16 2.10002 -0.00766 0.00000 -0.01892 -0.01892 2.08110 R17 2.08944 -0.00502 0.00000 -0.01143 -0.01143 2.07801 R18 2.91504 0.00312 0.00000 0.01818 0.01806 2.93309 R19 2.10005 -0.00766 0.00000 -0.01894 -0.01894 2.08111 R20 2.08943 -0.00503 0.00000 -0.01144 -0.01144 2.07799 R21 2.05227 0.00018 0.00000 0.00088 0.00088 2.05315 R22 2.66065 -0.01171 0.00000 0.00193 0.00164 2.66229 R23 2.05227 0.00017 0.00000 0.00087 0.00087 2.05315 R24 2.07465 -0.00378 0.00000 -0.00157 -0.00157 2.07308 R25 2.07331 -0.00153 0.00000 0.00263 0.00263 2.07594 A1 1.71236 0.00003 0.00000 0.00372 0.00390 1.71627 A2 1.66222 0.00107 0.00000 -0.01195 -0.01211 1.65010 A3 1.70229 0.00246 0.00000 0.00326 0.00326 1.70555 A4 2.01600 -0.00077 0.00000 0.00437 0.00436 2.02035 A5 2.09651 -0.00072 0.00000 -0.00768 -0.00782 2.08869 A6 2.09456 0.00000 0.00000 0.00535 0.00551 2.10006 A7 1.71215 0.00002 0.00000 0.00374 0.00392 1.71607 A8 1.66236 0.00108 0.00000 -0.01189 -0.01205 1.65031 A9 1.70243 0.00246 0.00000 0.00327 0.00327 1.70570 A10 2.01611 -0.00076 0.00000 0.00437 0.00435 2.02046 A11 2.09659 -0.00072 0.00000 -0.00770 -0.00784 2.08875 A12 2.09433 0.00000 0.00000 0.00533 0.00549 2.09982 A13 1.53357 0.00214 0.00000 0.00105 0.00015 1.53372 A14 1.88244 -0.00062 0.00000 -0.00883 -0.00862 1.87382 A15 1.77909 0.00561 0.00000 0.01744 0.01734 1.79643 A16 2.29941 -0.00325 0.00000 -0.04022 -0.04031 2.25911 A17 1.94719 0.00317 0.00000 0.04056 0.04069 1.98788 A18 1.90617 -0.00309 0.00000 -0.00154 -0.00161 1.90455 A19 1.88267 -0.00065 0.00000 -0.00893 -0.00871 1.87395 A20 1.53346 0.00216 0.00000 0.00126 0.00035 1.53381 A21 1.77841 0.00563 0.00000 0.01758 0.01748 1.79589 A22 2.29942 -0.00325 0.00000 -0.04023 -0.04032 2.25910 A23 1.90623 -0.00308 0.00000 -0.00154 -0.00162 1.90462 A24 1.94736 0.00317 0.00000 0.04046 0.04058 1.98795 A25 1.86974 0.00139 0.00000 -0.00245 -0.00245 1.86729 A26 1.86977 0.00140 0.00000 -0.00244 -0.00244 1.86733 A27 1.87878 0.00162 0.00000 0.00269 0.00275 1.88153 A28 1.93894 -0.00145 0.00000 -0.00826 -0.00819 1.93075 A29 1.96889 -0.00146 0.00000 -0.00027 -0.00046 1.96843 A30 1.83851 -0.00054 0.00000 -0.00066 -0.00069 1.83783 A31 1.90604 0.00024 0.00000 -0.00321 -0.00307 1.90298 A32 1.92713 0.00169 0.00000 0.00951 0.00950 1.93663 A33 1.96887 -0.00146 0.00000 -0.00025 -0.00044 1.96843 A34 1.87863 0.00162 0.00000 0.00271 0.00276 1.88139 A35 1.93903 -0.00145 0.00000 -0.00826 -0.00819 1.93084 A36 1.90599 0.00024 0.00000 -0.00318 -0.00304 1.90294 A37 1.92720 0.00169 0.00000 0.00945 0.00944 1.93664 A38 1.83859 -0.00055 0.00000 -0.00067 -0.00070 1.83789 A39 2.10994 -0.00013 0.00000 -0.00769 -0.00776 2.10217 A40 2.06023 -0.00026 0.00000 0.00497 0.00481 2.06504 A41 2.09696 0.00014 0.00000 -0.00186 -0.00197 2.09500 A42 2.06026 -0.00027 0.00000 0.00496 0.00480 2.06507 A43 2.10989 -0.00013 0.00000 -0.00769 -0.00777 2.10213 A44 2.09696 0.00015 0.00000 -0.00185 -0.00197 2.09500 A45 1.85871 0.00328 0.00000 0.01158 0.01149 1.87020 A46 1.89743 0.00174 0.00000 0.01571 0.01540 1.91283 A47 1.88611 0.00086 0.00000 0.01927 0.01888 1.90498 A48 1.89741 0.00175 0.00000 0.01569 0.01539 1.91280 A49 1.88613 0.00086 0.00000 0.01927 0.01887 1.90500 A50 2.03078 -0.00760 0.00000 -0.07486 -0.07478 1.95601 D1 0.82405 0.00355 0.00000 0.05537 0.05541 0.87946 D2 -3.12958 0.00075 0.00000 0.01008 0.01006 -3.11952 D3 -1.12368 -0.00039 0.00000 0.01289 0.01274 -1.11094 D4 -1.21337 0.00411 0.00000 0.05270 0.05277 -1.16060 D5 1.11618 0.00132 0.00000 0.00741 0.00742 1.12361 D6 3.12208 0.00017 0.00000 0.01022 0.01010 3.13218 D7 2.95364 0.00342 0.00000 0.04911 0.04907 3.00271 D8 -0.99999 0.00063 0.00000 0.00383 0.00372 -0.99627 D9 1.00591 -0.00052 0.00000 0.00663 0.00640 1.01230 D10 2.98953 -0.00106 0.00000 -0.01347 -0.01335 2.97618 D11 0.98503 -0.00057 0.00000 -0.00985 -0.00977 0.97526 D12 -1.18963 -0.00057 0.00000 -0.01581 -0.01562 -1.20525 D13 1.21663 -0.00149 0.00000 -0.01244 -0.01241 1.20422 D14 -0.78787 -0.00100 0.00000 -0.00882 -0.00882 -0.79669 D15 -2.96253 -0.00100 0.00000 -0.01478 -0.01467 -2.97720 D16 -1.51639 0.00248 0.00000 -0.01578 -0.01578 -1.53218 D17 2.76229 0.00298 0.00000 -0.01216 -0.01220 2.75010 D18 0.58763 0.00297 0.00000 -0.01812 -0.01804 0.56959 D19 1.13619 -0.00074 0.00000 0.00653 0.00633 1.14252 D20 -1.81402 0.00073 0.00000 0.03373 0.03358 -1.78044 D21 2.95067 0.00065 0.00000 0.01085 0.01080 2.96147 D22 0.00046 0.00212 0.00000 0.03805 0.03805 0.03851 D23 -0.61838 -0.00351 0.00000 0.01735 0.01731 -0.60106 D24 2.71460 -0.00204 0.00000 0.04455 0.04456 2.75916 D25 3.12825 -0.00075 0.00000 -0.01005 -0.01004 3.11821 D26 -0.82537 -0.00355 0.00000 -0.05530 -0.05534 -0.88071 D27 1.12250 0.00039 0.00000 -0.01289 -0.01274 1.10976 D28 -1.11740 -0.00131 0.00000 -0.00737 -0.00738 -1.12479 D29 1.21217 -0.00411 0.00000 -0.05262 -0.05269 1.15948 D30 -3.12315 -0.00016 0.00000 -0.01021 -0.01009 -3.13324 D31 0.99859 -0.00062 0.00000 -0.00379 -0.00368 0.99491 D32 -2.95502 -0.00342 0.00000 -0.04903 -0.04899 -3.00401 D33 -1.00716 0.00052 0.00000 -0.00663 -0.00639 -1.01354 D34 1.18806 0.00057 0.00000 0.01586 0.01566 1.20372 D35 -2.99129 0.00107 0.00000 0.01357 0.01346 -2.97783 D36 -0.98675 0.00058 0.00000 0.00995 0.00987 -0.97687 D37 2.96082 0.00100 0.00000 0.01488 0.01477 2.97558 D38 -1.21853 0.00149 0.00000 0.01259 0.01256 -1.20597 D39 0.78601 0.00100 0.00000 0.00897 0.00898 0.79499 D40 -0.58940 -0.00298 0.00000 0.01812 0.01804 -0.57136 D41 1.51444 -0.00248 0.00000 0.01583 0.01583 1.53027 D42 -2.76421 -0.00297 0.00000 0.01221 0.01225 -2.75196 D43 1.81409 -0.00074 0.00000 -0.03379 -0.03363 1.78046 D44 -1.13620 0.00073 0.00000 -0.00664 -0.00644 -1.14264 D45 -0.00024 -0.00212 0.00000 -0.03814 -0.03813 -0.03837 D46 -2.95052 -0.00065 0.00000 -0.01099 -0.01093 -2.96146 D47 -2.71433 0.00204 0.00000 -0.04452 -0.04453 -2.75887 D48 0.61857 0.00351 0.00000 -0.01738 -0.01734 0.60123 D49 0.00082 -0.00001 0.00000 -0.00004 -0.00004 0.00078 D50 -1.80735 -0.00070 0.00000 0.02907 0.02871 -1.77864 D51 1.92039 0.00475 0.00000 0.01524 0.01518 1.93557 D52 1.80892 0.00069 0.00000 -0.02933 -0.02897 1.77994 D53 0.00075 -0.00001 0.00000 -0.00022 -0.00022 0.00053 D54 -2.55470 0.00545 0.00000 -0.01405 -0.01375 -2.56845 D55 -1.91939 -0.00475 0.00000 -0.01522 -0.01515 -1.93454 D56 2.55563 -0.00545 0.00000 0.01389 0.01360 2.56923 D57 0.00018 0.00001 0.00000 0.00007 0.00007 0.00025 D58 -1.89182 -0.00059 0.00000 -0.01054 -0.01063 -1.90245 D59 2.77792 -0.00593 0.00000 -0.02802 -0.02812 2.74980 D60 0.09655 0.00019 0.00000 -0.01281 -0.01272 0.08383 D61 1.89150 0.00056 0.00000 0.01039 0.01047 1.90197 D62 -0.09684 -0.00020 0.00000 0.01270 0.01260 -0.08423 D63 -2.77860 0.00593 0.00000 0.02809 0.02820 -2.75040 D64 0.15301 0.00081 0.00000 -0.01897 -0.01897 0.13404 D65 -1.88860 -0.00385 0.00000 -0.05140 -0.05163 -1.94023 D66 2.17587 0.00390 0.00000 0.01863 0.01891 2.19478 D67 -0.15290 -0.00081 0.00000 0.01901 0.01901 -0.13389 D68 1.88872 0.00385 0.00000 0.05146 0.05168 1.94040 D69 -2.17574 -0.00389 0.00000 -0.01860 -0.01888 -2.19462 D70 0.00118 0.00000 0.00000 0.00001 0.00001 0.00119 D71 -2.08693 -0.00127 0.00000 -0.00107 -0.00111 -2.08804 D72 2.18244 -0.00170 0.00000 -0.00374 -0.00381 2.17863 D73 2.08953 0.00127 0.00000 0.00105 0.00109 2.09062 D74 0.00142 0.00000 0.00000 -0.00003 -0.00003 0.00139 D75 -2.01239 -0.00043 0.00000 -0.00271 -0.00274 -2.01513 D76 -2.17993 0.00170 0.00000 0.00375 0.00382 -2.17611 D77 2.01514 0.00043 0.00000 0.00267 0.00270 2.01784 D78 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D79 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D80 2.95197 -0.00149 0.00000 -0.02764 -0.02778 2.92419 D81 -2.95147 0.00148 0.00000 0.02763 0.02776 -2.92371 D82 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00017 Item Value Threshold Converged? Maximum Force 0.015169 0.000450 NO RMS Force 0.003564 0.000300 NO Maximum Displacement 0.191626 0.001800 NO RMS Displacement 0.039288 0.001200 NO Predicted change in Energy=-4.144570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032086 1.361981 0.323778 2 6 0 1.031440 -1.361836 0.324469 3 6 0 -0.672787 0.694020 -0.963945 4 1 0 -0.319553 1.378802 -1.717371 5 6 0 -0.672580 -0.693526 -0.964248 6 1 0 -0.318746 -1.377866 -1.717782 7 1 0 0.880009 -2.436355 0.241141 8 1 0 0.881397 2.436585 0.240123 9 8 0 -1.789771 -1.150935 -0.265106 10 8 0 -1.789958 1.150707 -0.264314 11 6 0 2.098262 0.775648 -0.575284 12 1 0 3.075684 1.135186 -0.217269 13 1 0 2.001477 1.168260 -1.597873 14 6 0 2.098500 -0.776477 -0.574162 15 1 0 3.075552 -1.135163 -0.214264 16 1 0 2.003192 -1.170605 -1.596292 17 6 0 0.656408 -0.703964 1.485332 18 1 0 0.180539 -1.247418 2.296901 19 6 0 0.656930 0.704858 1.485028 20 1 0 0.181603 1.249012 2.296444 21 6 0 -2.442091 -0.000367 0.279047 22 1 0 -2.338392 -0.000715 1.371163 23 1 0 -3.494592 -0.000358 -0.035655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723817 0.000000 3 C 2.238526 2.964953 0.000000 4 H 2.448164 3.674969 1.077660 0.000000 5 C 2.964795 2.238552 1.387546 2.233018 0.000000 6 H 3.674163 2.448274 2.233008 2.756668 1.077652 7 H 3.802277 1.088331 3.696303 4.453105 2.626965 8 H 1.088338 3.802319 2.627128 2.528432 3.696343 9 O 3.824188 2.889863 2.267132 3.266525 1.395040 10 O 2.890402 3.823587 1.395033 2.079782 2.267076 11 C 1.512888 2.552744 2.799363 2.741165 3.160274 12 H 2.126137 3.272237 3.847491 3.719851 4.236938 13 H 2.161016 3.322313 2.788989 2.333622 3.319384 14 C 2.552751 1.512878 3.161381 3.434988 2.799631 15 H 3.271233 2.126031 4.237685 4.483982 3.847858 16 H 3.323208 2.161064 3.322282 3.450983 2.790491 17 C 2.399681 1.386018 3.117704 3.943060 2.786891 18 H 3.380430 2.151188 3.889789 4.823018 3.416094 19 C 1.386021 2.399662 2.786707 3.415126 3.118016 20 H 2.151161 3.380449 3.415865 4.047062 3.890397 21 C 3.732010 3.731096 2.271043 3.223811 2.270996 22 H 3.783396 3.782061 2.951208 3.939267 2.951112 23 H 4.740883 4.740071 3.050650 3.848522 3.050658 6 7 8 9 10 6 H 0.000000 7 H 2.528792 0.000000 8 H 4.452389 4.872940 0.000000 9 O 2.079826 3.006046 4.501188 0.000000 10 O 3.266606 4.500135 3.007337 2.301642 0.000000 11 C 3.432907 3.530956 2.214578 4.350256 3.918625 12 H 4.482089 4.217467 2.591860 5.375992 4.865893 13 H 3.446820 4.199157 2.498290 4.639881 4.019162 14 C 2.740915 2.214641 3.531029 3.918467 4.350879 15 H 3.720313 2.592470 4.216416 4.865614 5.375954 16 H 2.334334 2.497964 4.200317 4.019827 4.642267 17 C 3.415407 2.144572 3.385884 3.040988 3.533521 18 H 4.047712 2.475677 4.277080 3.233467 4.024136 19 C 3.943054 3.385888 2.144541 3.534584 3.040762 20 H 4.823364 4.277145 2.475580 4.025866 3.233294 21 C 3.223883 4.119687 4.121386 1.430186 1.430206 22 H 3.939175 4.191348 4.193654 2.073974 2.073967 23 H 3.848776 5.014761 5.016376 2.069515 2.069544 11 12 13 14 15 11 C 0.000000 12 H 1.101270 0.000000 13 H 1.099636 1.749595 0.000000 14 C 1.552125 2.176399 2.199864 0.000000 15 H 2.176380 2.270351 2.893747 1.101277 0.000000 16 H 2.199863 2.892856 2.338867 1.099624 1.749632 17 C 2.917933 3.483420 3.849752 2.515234 2.987777 18 H 4.002487 4.514390 4.931590 3.484732 3.834012 19 C 2.515420 2.988874 3.395119 2.917660 3.481810 20 H 3.484893 3.835024 4.299322 4.002184 4.512525 21 C 4.684750 5.655232 4.963246 4.684792 5.654688 22 H 4.906658 5.755485 5.386664 4.906334 5.754245 23 H 5.672160 6.670155 5.832064 5.672304 6.669818 16 17 18 19 20 16 H 0.000000 17 C 3.395289 0.000000 18 H 4.299409 1.086480 0.000000 19 C 3.850236 1.408822 2.167363 0.000000 20 H 4.932153 2.167362 2.496430 1.086478 0.000000 21 C 4.964564 3.398657 3.536248 3.399362 3.537599 22 H 5.387373 3.078380 2.959100 3.079408 2.961138 23 H 5.833584 4.476524 4.527975 4.477157 4.529240 21 22 23 21 C 0.000000 22 H 1.097028 0.000000 23 H 1.098542 1.820970 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 1.042360 1.361971 0.293484 2 6 0 1.041629 -1.361847 0.294417 3 6 0 -0.698764 0.693974 -0.944767 4 1 0 -0.367254 1.378681 -1.708069 5 6 0 -0.698619 -0.693572 -0.944962 6 1 0 -0.366564 -1.377987 -1.708276 7 1 0 0.887830 -2.436366 0.215553 8 1 0 0.889375 2.436574 0.214096 9 8 0 -1.795319 -1.150879 -0.214034 10 8 0 -1.795396 1.150763 -0.213426 11 6 0 2.082293 0.775522 -0.635733 12 1 0 3.069593 1.135049 -0.305923 13 1 0 1.956240 1.168055 -1.655159 14 6 0 2.082505 -0.776603 -0.634491 15 1 0 3.069461 -1.135299 -0.302729 16 1 0 1.957911 -1.170810 -1.653436 17 6 0 0.700065 -0.703865 1.465502 18 1 0 0.247642 -1.247234 2.290428 19 6 0 0.700631 0.704957 1.465068 20 1 0 0.248788 1.249196 2.289735 21 6 0 -2.431724 -0.000240 0.348506 22 1 0 -2.296751 -0.000504 1.437199 23 1 0 -3.492816 -0.000214 0.064114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383013 1.0404217 0.9659674 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9621298695 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= 225 RedAO= T EigKep= 9.77D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000041 -0.013843 0.000019 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. 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) = -500.506943086 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.004430009 -0.000566528 -0.006673672 2 6 -0.004428896 0.000575290 -0.006680159 3 6 -0.000603246 0.006622577 0.006665028 4 1 0.000015352 -0.002546938 -0.004447574 5 6 -0.000590112 -0.006628828 0.006679774 6 1 0.000002713 0.002544506 -0.004453053 7 1 0.000918770 -0.000053022 0.001936295 8 1 0.000915537 0.000051469 0.001932919 9 8 -0.001766304 0.004336371 -0.000198360 10 8 -0.001751295 -0.004337831 -0.000194757 11 6 0.004655679 0.002825089 0.000140891 12 1 -0.001565402 -0.000625008 -0.001113963 13 1 -0.000391739 -0.000002183 0.001472330 14 6 0.004663942 -0.002825293 0.000158021 15 1 -0.001564374 0.000620713 -0.001121060 16 1 -0.000395179 0.000008861 0.001471555 17 6 0.002812086 0.004577948 0.004869272 18 1 -0.000811811 0.000015293 -0.000392589 19 6 0.002814558 -0.004578335 0.004876854 20 1 -0.000812378 -0.000015186 -0.000394131 21 6 0.005728594 0.000001637 -0.006413961 22 1 -0.002891985 0.000000265 -0.000576034 23 1 -0.000524502 -0.000000866 0.002456376 ------------------------------------------------------------------- Cartesian Forces: Max 0.006680159 RMS 0.003140017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003753057 RMS 0.001148736 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 --- -0.04014 0.00021 0.00189 0.00249 0.00407 Eigenvalues --- 0.01336 0.01398 0.01493 0.01575 0.02271 Eigenvalues --- 0.02364 0.02510 0.02846 0.03232 0.03470 Eigenvalues --- 0.03552 0.03984 0.04265 0.04617 0.05129 Eigenvalues --- 0.05136 0.05432 0.07107 0.07209 0.07367 Eigenvalues --- 0.07574 0.07789 0.08408 0.09180 0.09435 Eigenvalues --- 0.09509 0.10005 0.10477 0.10878 0.11685 Eigenvalues --- 0.11734 0.12636 0.14487 0.18555 0.19059 Eigenvalues --- 0.23530 0.25304 0.25727 0.26065 0.28474 Eigenvalues --- 0.29688 0.29918 0.30247 0.31298 0.31684 Eigenvalues --- 0.32008 0.32542 0.33699 0.35082 0.35086 Eigenvalues --- 0.35790 0.35867 0.37433 0.38573 0.38939 Eigenvalues --- 0.41354 0.41603 0.43696 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.55968 -0.55968 0.17846 -0.17836 -0.14488 D63 R10 D48 D23 D47 1 0.14480 0.12734 0.11984 -0.11981 0.11642 RFO step: Lambda0=5.347573035D-04 Lambda=-2.32403769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03428207 RMS(Int)= 0.00046286 Iteration 2 RMS(Cart)= 0.00050906 RMS(Int)= 0.00009377 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23020 0.00091 0.00000 0.10709 0.10713 4.33733 R2 2.05666 -0.00022 0.00000 -0.00038 -0.00038 2.05628 R3 2.85894 0.00114 0.00000 0.00279 0.00279 2.86173 R4 2.61920 0.00375 0.00000 -0.00421 -0.00426 2.61494 R5 4.23025 0.00091 0.00000 0.10638 0.10641 4.33666 R6 2.05665 -0.00022 0.00000 -0.00037 -0.00037 2.05628 R7 2.85893 0.00114 0.00000 0.00282 0.00281 2.86174 R8 2.61920 0.00375 0.00000 -0.00418 -0.00422 2.61497 R9 2.03648 0.00150 0.00000 0.00421 0.00421 2.04070 R10 2.62208 0.00183 0.00000 -0.00941 -0.00935 2.61274 R11 2.63623 -0.00134 0.00000 -0.01128 -0.01130 2.62493 R12 2.03647 0.00150 0.00000 0.00424 0.00424 2.04071 R13 2.63624 -0.00134 0.00000 -0.01120 -0.01122 2.62502 R14 2.70266 -0.00343 0.00000 -0.01140 -0.01136 2.69131 R15 2.70270 -0.00343 0.00000 -0.01137 -0.01133 2.69137 R16 2.08110 -0.00196 0.00000 -0.00651 -0.00651 2.07459 R17 2.07801 -0.00133 0.00000 -0.00412 -0.00412 2.07389 R18 2.93309 0.00099 0.00000 0.00978 0.00976 2.94285 R19 2.08111 -0.00196 0.00000 -0.00653 -0.00653 2.07459 R20 2.07799 -0.00134 0.00000 -0.00412 -0.00412 2.07387 R21 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R22 2.66229 -0.00345 0.00000 0.00300 0.00290 2.66519 R23 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R24 2.07308 -0.00085 0.00000 0.00084 0.00084 2.07393 R25 2.07594 -0.00020 0.00000 0.00265 0.00265 2.07859 A1 1.71627 0.00007 0.00000 0.01365 0.01373 1.73000 A2 1.65010 0.00033 0.00000 -0.00872 -0.00879 1.64131 A3 1.70555 0.00109 0.00000 0.00274 0.00276 1.70831 A4 2.02035 -0.00019 0.00000 0.00425 0.00427 2.02463 A5 2.08869 -0.00031 0.00000 -0.00992 -0.01002 2.07866 A6 2.10006 -0.00012 0.00000 0.00269 0.00275 2.10281 A7 1.71607 0.00007 0.00000 0.01370 0.01379 1.72986 A8 1.65031 0.00033 0.00000 -0.00862 -0.00870 1.64162 A9 1.70570 0.00109 0.00000 0.00284 0.00287 1.70857 A10 2.02046 -0.00019 0.00000 0.00419 0.00421 2.02468 A11 2.08875 -0.00031 0.00000 -0.00997 -0.01008 2.07867 A12 2.09982 -0.00013 0.00000 0.00269 0.00275 2.10257 A13 1.53372 0.00087 0.00000 0.00939 0.00900 1.54272 A14 1.87382 -0.00033 0.00000 -0.00513 -0.00506 1.86875 A15 1.79643 0.00234 0.00000 0.01280 0.01278 1.80921 A16 2.25911 -0.00152 0.00000 -0.03886 -0.03882 2.22028 A17 1.98788 0.00121 0.00000 0.02910 0.02904 2.01692 A18 1.90455 -0.00103 0.00000 0.00224 0.00213 1.90668 A19 1.87395 -0.00034 0.00000 -0.00505 -0.00498 1.86897 A20 1.53381 0.00088 0.00000 0.00970 0.00932 1.54313 A21 1.79589 0.00235 0.00000 0.01300 0.01298 1.80888 A22 2.25910 -0.00152 0.00000 -0.03897 -0.03894 2.22016 A23 1.90462 -0.00103 0.00000 0.00217 0.00205 1.90667 A24 1.98795 0.00121 0.00000 0.02898 0.02890 2.01685 A25 1.86729 0.00060 0.00000 -0.00231 -0.00269 1.86460 A26 1.86733 0.00061 0.00000 -0.00233 -0.00271 1.86462 A27 1.88153 0.00056 0.00000 0.00269 0.00271 1.88424 A28 1.93075 -0.00056 0.00000 -0.00560 -0.00558 1.92517 A29 1.96843 -0.00042 0.00000 0.00024 0.00016 1.96859 A30 1.83783 -0.00013 0.00000 0.00023 0.00022 1.83805 A31 1.90298 0.00005 0.00000 0.00067 0.00071 1.90368 A32 1.93663 0.00053 0.00000 0.00191 0.00192 1.93854 A33 1.96843 -0.00042 0.00000 0.00024 0.00016 1.96859 A34 1.88139 0.00057 0.00000 0.00271 0.00273 1.88412 A35 1.93084 -0.00056 0.00000 -0.00562 -0.00559 1.92525 A36 1.90294 0.00005 0.00000 0.00070 0.00073 1.90367 A37 1.93664 0.00053 0.00000 0.00188 0.00188 1.93852 A38 1.83789 -0.00013 0.00000 0.00023 0.00022 1.83811 A39 2.10217 -0.00008 0.00000 -0.00570 -0.00585 2.09632 A40 2.06504 -0.00010 0.00000 0.00306 0.00301 2.06805 A41 2.09500 0.00005 0.00000 -0.00305 -0.00323 2.09176 A42 2.06507 -0.00010 0.00000 0.00309 0.00304 2.06810 A43 2.10213 -0.00008 0.00000 -0.00571 -0.00586 2.09626 A44 2.09500 0.00005 0.00000 -0.00306 -0.00324 2.09176 A45 1.87020 0.00084 0.00000 0.00781 0.00746 1.87767 A46 1.91283 0.00062 0.00000 0.00461 0.00464 1.91747 A47 1.90498 0.00035 0.00000 0.00995 0.00988 1.91487 A48 1.91280 0.00062 0.00000 0.00458 0.00461 1.91741 A49 1.90500 0.00035 0.00000 0.00995 0.00988 1.91488 A50 1.95601 -0.00263 0.00000 -0.03495 -0.03494 1.92107 D1 0.87946 0.00166 0.00000 0.04836 0.04838 0.92784 D2 -3.11952 0.00029 0.00000 0.00920 0.00917 -3.11035 D3 -1.11094 0.00006 0.00000 0.01545 0.01530 -1.09564 D4 -1.16060 0.00177 0.00000 0.04357 0.04362 -1.11699 D5 1.12361 0.00041 0.00000 0.00440 0.00441 1.12802 D6 3.13218 0.00018 0.00000 0.01066 0.01054 -3.14046 D7 3.00271 0.00164 0.00000 0.04214 0.04214 3.04485 D8 -0.99627 0.00027 0.00000 0.00297 0.00294 -0.99333 D9 1.01230 0.00004 0.00000 0.00923 0.00907 1.02137 D10 2.97618 -0.00050 0.00000 -0.01240 -0.01236 2.96381 D11 0.97526 -0.00036 0.00000 -0.01123 -0.01120 0.96406 D12 -1.20525 -0.00032 0.00000 -0.00959 -0.00954 -1.21479 D13 1.20422 -0.00071 0.00000 -0.02407 -0.02409 1.18013 D14 -0.79669 -0.00058 0.00000 -0.02291 -0.02293 -0.81962 D15 -2.97720 -0.00053 0.00000 -0.02127 -0.02127 -2.99847 D16 -1.53218 0.00096 0.00000 -0.01399 -0.01398 -1.54615 D17 2.75010 0.00110 0.00000 -0.01282 -0.01282 2.73728 D18 0.56959 0.00114 0.00000 -0.01118 -0.01116 0.55843 D19 1.14252 -0.00027 0.00000 0.00304 0.00296 1.14548 D20 -1.78044 0.00042 0.00000 0.03253 0.03248 -1.74797 D21 2.96147 0.00041 0.00000 0.01810 0.01803 2.97949 D22 0.03851 0.00110 0.00000 0.04759 0.04754 0.08604 D23 -0.60106 -0.00130 0.00000 0.01102 0.01101 -0.59005 D24 2.75916 -0.00062 0.00000 0.04051 0.04052 2.79968 D25 3.11821 -0.00029 0.00000 -0.00895 -0.00892 3.10928 D26 -0.88071 -0.00166 0.00000 -0.04811 -0.04812 -0.92883 D27 1.10976 -0.00006 0.00000 -0.01525 -0.01510 1.09466 D28 -1.12479 -0.00040 0.00000 -0.00418 -0.00419 -1.12898 D29 1.15948 -0.00177 0.00000 -0.04334 -0.04339 1.11609 D30 -3.13324 -0.00018 0.00000 -0.01048 -0.01037 3.13958 D31 0.99491 -0.00027 0.00000 -0.00272 -0.00268 0.99223 D32 -3.00401 -0.00164 0.00000 -0.04187 -0.04187 -3.04588 D33 -1.01354 -0.00004 0.00000 -0.00902 -0.00885 -1.02240 D34 1.20372 0.00032 0.00000 0.00994 0.00989 1.21361 D35 -2.97783 0.00050 0.00000 0.01279 0.01276 -2.96508 D36 -0.97687 0.00037 0.00000 0.01163 0.01161 -0.96527 D37 2.97558 0.00054 0.00000 0.02172 0.02172 2.99730 D38 -1.20597 0.00072 0.00000 0.02457 0.02458 -1.18139 D39 0.79499 0.00058 0.00000 0.02341 0.02344 0.81842 D40 -0.57136 -0.00114 0.00000 0.01134 0.01131 -0.56005 D41 1.53027 -0.00096 0.00000 0.01419 0.01418 1.54445 D42 -2.75196 -0.00110 0.00000 0.01303 0.01303 -2.73893 D43 1.78046 -0.00042 0.00000 -0.03268 -0.03262 1.74783 D44 -1.14264 0.00027 0.00000 -0.00312 -0.00304 -1.14567 D45 -0.03837 -0.00110 0.00000 -0.04786 -0.04780 -0.08617 D46 -2.96146 -0.00041 0.00000 -0.01830 -0.01822 -2.97968 D47 -2.75887 0.00062 0.00000 -0.04047 -0.04049 -2.79935 D48 0.60123 0.00130 0.00000 -0.01091 -0.01090 0.59033 D49 0.00078 0.00000 0.00000 -0.00015 -0.00015 0.00063 D50 -1.77864 -0.00016 0.00000 0.01023 0.01018 -1.76846 D51 1.93557 0.00207 0.00000 0.01343 0.01338 1.94895 D52 1.77994 0.00015 0.00000 -0.01097 -0.01091 1.76904 D53 0.00053 0.00000 0.00000 -0.00058 -0.00058 -0.00005 D54 -2.56845 0.00222 0.00000 0.00261 0.00263 -2.56583 D55 -1.93454 -0.00207 0.00000 -0.01349 -0.01344 -1.94798 D56 2.56923 -0.00222 0.00000 -0.00311 -0.00312 2.56611 D57 0.00025 0.00000 0.00000 0.00009 0.00009 0.00034 D58 -1.90245 -0.00032 0.00000 -0.03101 -0.03098 -1.93343 D59 2.74980 -0.00268 0.00000 -0.05488 -0.05515 2.69464 D60 0.08383 0.00001 0.00000 -0.02976 -0.02966 0.05417 D61 1.90197 0.00031 0.00000 0.03103 0.03100 1.93298 D62 -0.08423 -0.00002 0.00000 0.02963 0.02952 -0.05471 D63 -2.75040 0.00268 0.00000 0.05529 0.05558 -2.69482 D64 0.13404 0.00015 0.00000 -0.04687 -0.04686 0.08718 D65 -1.94023 -0.00142 0.00000 -0.05937 -0.05936 -1.99959 D66 2.19478 0.00122 0.00000 -0.02539 -0.02535 2.16943 D67 -0.13389 -0.00015 0.00000 0.04693 0.04691 -0.08698 D68 1.94040 0.00142 0.00000 0.05945 0.05943 1.99983 D69 -2.19462 -0.00122 0.00000 0.02544 0.02540 -2.16922 D70 0.00119 0.00000 0.00000 -0.00013 -0.00013 0.00106 D71 -2.08804 -0.00047 0.00000 -0.00417 -0.00417 -2.09221 D72 2.17863 -0.00064 0.00000 -0.00593 -0.00594 2.17269 D73 2.09062 0.00047 0.00000 0.00386 0.00387 2.09449 D74 0.00139 0.00000 0.00000 -0.00018 -0.00018 0.00121 D75 -2.01513 -0.00017 0.00000 -0.00193 -0.00195 -2.01708 D76 -2.17611 0.00064 0.00000 0.00562 0.00564 -2.17048 D77 2.01784 0.00017 0.00000 0.00158 0.00159 2.01943 D78 0.00132 0.00000 0.00000 -0.00018 -0.00018 0.00115 D79 0.00031 0.00000 0.00000 -0.00012 -0.00012 0.00019 D80 2.92419 -0.00070 0.00000 -0.02983 -0.02990 2.89429 D81 -2.92371 0.00070 0.00000 0.02967 0.02973 -2.89398 D82 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 Item Value Threshold Converged? Maximum Force 0.003753 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.211574 0.001800 NO RMS Displacement 0.034250 0.001200 NO Predicted change in Energy=-9.752992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064232 1.365409 0.346314 2 6 0 1.063520 -1.365173 0.346906 3 6 0 -0.701219 0.691397 -0.956339 4 1 0 -0.336566 1.344619 -1.735114 5 6 0 -0.700969 -0.691203 -0.956452 6 1 0 -0.336085 -1.344067 -1.735428 7 1 0 0.921863 -2.442281 0.285174 8 1 0 0.923131 2.442568 0.284157 9 8 0 -1.814122 -1.149298 -0.263167 10 8 0 -1.814260 1.148980 -0.262629 11 6 0 2.109642 0.778293 -0.578730 12 1 0 3.093324 1.137334 -0.249071 13 1 0 1.983074 1.172197 -1.595209 14 6 0 2.109798 -0.778996 -0.577760 15 1 0 3.093155 -1.137420 -0.246463 16 1 0 1.984474 -1.174166 -1.593890 17 6 0 0.704734 -0.704720 1.508773 18 1 0 0.214247 -1.245250 2.313850 19 6 0 0.705222 0.705637 1.508478 20 1 0 0.215208 1.246836 2.313394 21 6 0 -2.486247 -0.000338 0.243212 22 1 0 -2.450352 -0.000555 1.340099 23 1 0 -3.531195 -0.000333 -0.100244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730582 0.000000 3 C 2.295216 3.007030 0.000000 4 H 2.508987 3.692969 1.079890 0.000000 5 C 3.007123 2.294863 1.382600 2.209904 0.000000 6 H 3.692668 2.509074 2.209845 2.688686 1.079896 7 H 3.810841 1.088136 3.741081 4.472787 2.691002 8 H 1.088138 3.810844 2.691457 2.621027 3.741300 9 O 3.870419 2.949511 2.259912 3.251065 1.389103 10 O 2.950148 3.869639 1.389055 2.095249 2.259885 11 C 1.514363 2.558441 2.837442 2.764396 3.193998 12 H 2.126903 3.276863 3.885569 3.743720 4.270901 13 H 2.156644 3.325001 2.800848 2.330243 3.329317 14 C 2.558436 1.514367 3.194870 3.440045 2.837521 15 H 3.275984 2.126824 4.271507 4.487715 3.885688 16 H 3.325760 2.156694 3.331628 3.428039 2.801997 17 C 2.401247 1.383785 3.162692 3.975790 2.837872 18 H 3.377753 2.145814 3.909325 4.837865 3.440853 19 C 1.383767 2.401224 2.837887 3.466196 3.162976 20 H 2.145764 3.377765 3.440858 4.087106 3.909894 21 C 3.805496 3.804519 2.259147 3.216180 2.259138 22 H 3.899458 3.898193 2.968484 3.966677 2.968415 23 H 4.814833 4.813952 3.036471 3.832408 3.036540 6 7 8 9 10 6 H 0.000000 7 H 2.621324 0.000000 8 H 4.472465 4.884849 0.000000 9 O 2.095252 3.075402 4.549024 0.000000 10 O 3.251064 4.547924 3.076630 2.298278 0.000000 11 C 3.438596 3.539668 2.218601 4.383048 3.954028 12 H 4.486363 4.220699 2.587993 5.414048 4.907616 13 H 3.424871 4.210280 2.503865 4.645683 4.024432 14 C 2.764389 2.218640 3.539711 3.953890 4.383449 15 H 3.744249 2.588399 4.219820 4.907320 5.413927 16 H 2.331071 2.503626 4.211208 4.025019 4.647541 17 C 3.466541 2.136225 3.384199 3.111600 3.594356 18 H 4.087699 2.459498 4.268744 3.280931 4.060224 19 C 3.975994 3.384197 2.136206 3.595359 3.111457 20 H 4.838353 4.268796 2.459417 4.061811 3.280885 21 C 3.216181 4.192858 4.194439 1.424177 1.424210 22 H 3.966613 4.294965 4.297005 2.072405 2.072386 23 H 3.832515 5.093268 5.094757 2.072439 2.072476 11 12 13 14 15 11 C 0.000000 12 H 1.097823 0.000000 13 H 1.097456 1.745268 0.000000 14 C 1.557289 2.178917 2.204181 0.000000 15 H 2.178912 2.274756 2.895812 1.097823 0.000000 16 H 2.204158 2.895016 2.346363 1.097445 1.745303 17 C 2.920747 3.491209 3.845995 2.516613 2.995437 18 H 4.006778 4.531485 4.924789 3.488828 3.854212 19 C 2.516766 2.996393 3.388725 2.920506 3.489828 20 H 3.488953 3.855096 4.290466 4.006524 4.529915 21 C 4.733292 5.715615 4.972872 4.733279 5.715108 22 H 5.008199 5.878146 5.444874 5.007907 5.877084 23 H 5.714390 6.723146 5.832402 5.714468 6.722824 16 17 18 19 20 16 H 0.000000 17 C 3.388899 0.000000 18 H 4.290594 1.086692 0.000000 19 C 3.846405 1.410357 2.166943 0.000000 20 H 4.925284 2.166939 2.492087 1.086692 0.000000 21 C 4.973948 3.504305 3.623536 3.504964 3.624769 22 H 5.445488 3.237108 3.097991 3.238010 3.099758 23 H 5.833650 4.585650 4.626662 4.586242 4.627809 21 22 23 21 C 0.000000 22 H 1.097475 0.000000 23 H 1.099945 1.800780 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 1.078863 1.365375 0.294220 2 6 0 1.077939 -1.365207 0.295257 3 6 0 -0.742320 0.691336 -0.929291 4 1 0 -0.412272 1.344408 -1.723475 5 6 0 -0.742196 -0.691265 -0.929205 6 1 0 -0.412040 -1.344278 -1.723400 7 1 0 0.933607 -2.442311 0.239990 8 1 0 0.935254 2.442537 0.238174 9 8 0 -1.823766 -1.149153 -0.187485 10 8 0 -1.823680 1.149125 -0.187290 11 6 0 2.082455 0.778024 -0.675892 12 1 0 3.079736 1.137021 -0.389943 13 1 0 1.911264 1.171789 -1.685869 14 6 0 2.082518 -0.779265 -0.674693 15 1 0 3.079484 -1.137732 -0.386984 16 1 0 1.912517 -1.174574 -1.684255 17 6 0 0.770744 -0.704549 1.471702 18 1 0 0.316153 -1.244913 2.297688 19 6 0 0.771342 0.705808 1.471171 20 1 0 0.317310 1.247173 2.296810 21 6 0 -2.472830 -0.000055 0.347838 22 1 0 -2.388648 -0.000113 1.442079 23 1 0 -3.531894 -0.000003 0.050749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292204 1.0121574 0.9436202 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2903882017 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000043 -0.008416 0.000021 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.507971948 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 -0.000492453 0.000002373 -0.000887538 2 6 -0.000490333 0.000001481 -0.000882337 3 6 0.000632779 0.001137070 0.000482102 4 1 -0.000207356 -0.000250252 -0.000486263 5 6 0.000626511 -0.001140090 0.000481460 6 1 -0.000207947 0.000249379 -0.000485166 7 1 0.000205245 -0.000043428 0.000251526 8 1 0.000205648 0.000043856 0.000252307 9 8 -0.000632903 0.000160422 0.000068422 10 8 -0.000632899 -0.000160046 0.000068575 11 6 0.000476023 0.000106603 0.000189832 12 1 0.000048521 0.000021723 -0.000070909 13 1 -0.000085049 -0.000016858 0.000020639 14 6 0.000474678 -0.000105334 0.000191329 15 1 0.000049404 -0.000022904 -0.000072426 16 1 -0.000086819 0.000018214 0.000020423 17 6 0.000389890 0.000419169 0.000551187 18 1 0.000031983 0.000000396 0.000051148 19 6 0.000388252 -0.000421722 0.000557059 20 1 0.000031882 -0.000000645 0.000050832 21 6 -0.000482826 0.000000141 0.000055897 22 1 -0.000180629 0.000000155 -0.000189567 23 1 -0.000061603 0.000000297 -0.000218532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140090 RMS 0.000378255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791486 RMS 0.000230009 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 --- -0.03888 0.00021 0.00189 0.00247 0.00407 Eigenvalues --- 0.01336 0.01419 0.01493 0.01590 0.02271 Eigenvalues --- 0.02363 0.02509 0.02802 0.03158 0.03469 Eigenvalues --- 0.03552 0.03984 0.04260 0.04616 0.05129 Eigenvalues --- 0.05135 0.05410 0.07103 0.07188 0.07366 Eigenvalues --- 0.07478 0.07815 0.08406 0.09139 0.09431 Eigenvalues --- 0.09471 0.09975 0.10477 0.10874 0.11675 Eigenvalues --- 0.11712 0.12628 0.14482 0.18549 0.18979 Eigenvalues --- 0.23521 0.25298 0.25726 0.26047 0.28474 Eigenvalues --- 0.29685 0.29903 0.30247 0.31298 0.31682 Eigenvalues --- 0.31958 0.32540 0.33697 0.35082 0.35086 Eigenvalues --- 0.35790 0.35866 0.37423 0.38573 0.38923 Eigenvalues --- 0.41350 0.41598 0.43682 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.56269 0.56251 0.17333 -0.17333 -0.15314 D59 R10 D48 D23 D18 1 0.15311 -0.12484 -0.11798 0.11791 -0.11223 RFO step: Lambda0=5.984148244D-06 Lambda=-1.70970043D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02248126 RMS(Int)= 0.00040740 Iteration 2 RMS(Cart)= 0.00048930 RMS(Int)= 0.00009884 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33733 0.00050 0.00000 0.01809 0.01808 4.35541 R2 2.05628 0.00000 0.00000 0.00013 0.00013 2.05642 R3 2.86173 0.00018 0.00000 0.00068 0.00070 2.86243 R4 2.61494 0.00047 0.00000 -0.00023 -0.00025 2.61469 R5 4.33666 0.00050 0.00000 0.02098 0.02097 4.35764 R6 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R7 2.86174 0.00018 0.00000 0.00056 0.00059 2.86233 R8 2.61497 0.00047 0.00000 -0.00039 -0.00041 2.61457 R9 2.04070 0.00013 0.00000 0.00084 0.00084 2.04153 R10 2.61274 0.00079 0.00000 0.00042 0.00042 2.61316 R11 2.62493 0.00071 0.00000 0.00092 0.00093 2.62586 R12 2.04071 0.00013 0.00000 0.00077 0.00077 2.04148 R13 2.62502 0.00071 0.00000 0.00054 0.00055 2.62557 R14 2.69131 0.00006 0.00000 0.00004 0.00002 2.69133 R15 2.69137 0.00006 0.00000 -0.00019 -0.00020 2.69116 R16 2.07459 0.00003 0.00000 0.00012 0.00012 2.07470 R17 2.07389 -0.00001 0.00000 0.00005 0.00005 2.07394 R18 2.94285 0.00000 0.00000 0.00063 0.00069 2.94354 R19 2.07459 0.00003 0.00000 0.00013 0.00013 2.07472 R20 2.07387 -0.00001 0.00000 0.00008 0.00008 2.07395 R21 2.05355 0.00002 0.00000 0.00002 0.00002 2.05357 R22 2.66519 -0.00027 0.00000 0.00065 0.00061 2.66580 R23 2.05355 0.00002 0.00000 0.00001 0.00001 2.05356 R24 2.07393 -0.00019 0.00000 -0.00022 -0.00022 2.07371 R25 2.07859 0.00013 0.00000 0.00189 0.00189 2.08049 A1 1.73000 -0.00001 0.00000 0.00537 0.00538 1.73538 A2 1.64131 -0.00003 0.00000 -0.00073 -0.00076 1.64055 A3 1.70831 0.00033 0.00000 0.00045 0.00048 1.70879 A4 2.02463 0.00000 0.00000 -0.00016 -0.00013 2.02449 A5 2.07866 -0.00001 0.00000 -0.00179 -0.00182 2.07684 A6 2.10281 -0.00012 0.00000 -0.00012 -0.00013 2.10269 A7 1.72986 -0.00001 0.00000 0.00551 0.00552 1.73538 A8 1.64162 -0.00003 0.00000 -0.00154 -0.00157 1.64004 A9 1.70857 0.00033 0.00000 -0.00032 -0.00029 1.70828 A10 2.02468 0.00000 0.00000 -0.00014 -0.00011 2.02457 A11 2.07867 -0.00001 0.00000 -0.00174 -0.00176 2.07691 A12 2.10257 -0.00012 0.00000 0.00042 0.00041 2.10298 A13 1.54272 -0.00003 0.00000 0.00355 0.00352 1.54624 A14 1.86875 -0.00011 0.00000 -0.00067 -0.00066 1.86809 A15 1.80921 0.00078 0.00000 0.00218 0.00229 1.81150 A16 2.22028 -0.00005 0.00000 -0.00610 -0.00605 2.21423 A17 2.01692 0.00004 0.00000 0.00322 0.00330 2.02021 A18 1.90668 -0.00029 0.00000 0.00017 -0.00001 1.90668 A19 1.86897 -0.00011 0.00000 -0.00144 -0.00144 1.86754 A20 1.54313 -0.00003 0.00000 0.00243 0.00240 1.54553 A21 1.80888 0.00078 0.00000 0.00238 0.00248 1.81135 A22 2.22016 -0.00005 0.00000 -0.00558 -0.00553 2.21463 A23 1.90667 -0.00029 0.00000 0.00038 0.00020 1.90687 A24 2.01685 0.00004 0.00000 0.00350 0.00359 2.02044 A25 1.86460 0.00037 0.00000 0.00218 0.00149 1.86609 A26 1.86462 0.00037 0.00000 0.00216 0.00149 1.86611 A27 1.88424 0.00006 0.00000 0.00067 0.00067 1.88491 A28 1.92517 -0.00006 0.00000 -0.00123 -0.00123 1.92395 A29 1.96859 0.00000 0.00000 0.00039 0.00038 1.96897 A30 1.83805 0.00000 0.00000 0.00003 0.00003 1.83808 A31 1.90368 -0.00002 0.00000 0.00125 0.00125 1.90493 A32 1.93854 0.00002 0.00000 -0.00105 -0.00104 1.93750 A33 1.96859 0.00000 0.00000 0.00038 0.00037 1.96896 A34 1.88412 0.00006 0.00000 0.00089 0.00090 1.88502 A35 1.92525 -0.00006 0.00000 -0.00133 -0.00132 1.92392 A36 1.90367 -0.00002 0.00000 0.00122 0.00122 1.90489 A37 1.93852 0.00002 0.00000 -0.00099 -0.00098 1.93754 A38 1.83811 0.00000 0.00000 -0.00011 -0.00011 1.83800 A39 2.09632 0.00003 0.00000 0.00023 0.00022 2.09654 A40 2.06805 0.00000 0.00000 0.00071 0.00072 2.06877 A41 2.09176 -0.00003 0.00000 -0.00047 -0.00048 2.09128 A42 2.06810 -0.00001 0.00000 0.00051 0.00052 2.06863 A43 2.09626 0.00003 0.00000 0.00035 0.00035 2.09661 A44 2.09176 -0.00003 0.00000 -0.00042 -0.00043 2.09133 A45 1.87767 -0.00016 0.00000 0.00150 0.00096 1.87863 A46 1.91747 0.00009 0.00000 -0.00171 -0.00157 1.91590 A47 1.91487 -0.00001 0.00000 0.00085 0.00097 1.91584 A48 1.91741 0.00009 0.00000 -0.00148 -0.00134 1.91606 A49 1.91488 -0.00001 0.00000 0.00084 0.00096 1.91584 A50 1.92107 0.00000 0.00000 0.00004 0.00003 1.92110 D1 0.92784 0.00012 0.00000 0.00680 0.00680 0.93464 D2 -3.11035 0.00003 0.00000 0.00147 0.00152 -3.10883 D3 -1.09564 0.00002 0.00000 0.00238 0.00228 -1.09336 D4 -1.11699 0.00012 0.00000 0.00625 0.00623 -1.11076 D5 1.12802 0.00003 0.00000 0.00092 0.00094 1.12896 D6 -3.14046 0.00002 0.00000 0.00183 0.00170 -3.13876 D7 3.04485 0.00020 0.00000 0.00645 0.00644 3.05129 D8 -0.99333 0.00011 0.00000 0.00112 0.00115 -0.99218 D9 1.02137 0.00010 0.00000 0.00203 0.00191 1.02328 D10 2.96381 -0.00016 0.00000 -0.00301 -0.00301 2.96080 D11 0.96406 -0.00016 0.00000 -0.00278 -0.00278 0.96128 D12 -1.21479 -0.00014 0.00000 -0.00074 -0.00075 -1.21554 D13 1.18013 -0.00013 0.00000 -0.00865 -0.00866 1.17148 D14 -0.81962 -0.00013 0.00000 -0.00842 -0.00842 -0.82804 D15 -2.99847 -0.00011 0.00000 -0.00638 -0.00639 -3.00486 D16 -1.54615 0.00019 0.00000 -0.00294 -0.00294 -1.54910 D17 2.73728 0.00019 0.00000 -0.00271 -0.00271 2.73457 D18 0.55843 0.00021 0.00000 -0.00067 -0.00068 0.55775 D19 1.14548 -0.00008 0.00000 0.00114 0.00111 1.14659 D20 -1.74797 -0.00005 0.00000 -0.00080 -0.00081 -1.74878 D21 2.97949 0.00010 0.00000 0.00723 0.00721 2.98671 D22 0.08604 0.00013 0.00000 0.00530 0.00529 0.09134 D23 -0.59005 -0.00023 0.00000 0.00174 0.00174 -0.58831 D24 2.79968 -0.00020 0.00000 -0.00019 -0.00018 2.79950 D25 3.10928 -0.00003 0.00000 0.00001 -0.00003 3.10925 D26 -0.92883 -0.00012 0.00000 -0.00535 -0.00535 -0.93417 D27 1.09466 -0.00002 0.00000 -0.00090 -0.00079 1.09387 D28 -1.12898 -0.00003 0.00000 0.00043 0.00040 -1.12858 D29 1.11609 -0.00012 0.00000 -0.00493 -0.00491 1.11119 D30 3.13958 -0.00002 0.00000 -0.00048 -0.00035 3.13923 D31 0.99223 -0.00011 0.00000 0.00048 0.00045 0.99268 D32 -3.04588 -0.00020 0.00000 -0.00487 -0.00486 -3.05074 D33 -1.02240 -0.00009 0.00000 -0.00042 -0.00030 -1.02270 D34 1.21361 0.00014 0.00000 0.00250 0.00251 1.21612 D35 -2.96508 0.00016 0.00000 0.00487 0.00487 -2.96020 D36 -0.96527 0.00016 0.00000 0.00454 0.00454 -0.96072 D37 2.99730 0.00011 0.00000 0.00789 0.00790 3.00520 D38 -1.18139 0.00013 0.00000 0.01026 0.01026 -1.17113 D39 0.81842 0.00013 0.00000 0.00993 0.00993 0.82835 D40 -0.56005 -0.00021 0.00000 0.00374 0.00374 -0.55630 D41 1.54445 -0.00019 0.00000 0.00611 0.00611 1.55056 D42 -2.73893 -0.00019 0.00000 0.00578 0.00578 -2.73315 D43 1.74783 0.00005 0.00000 0.00120 0.00122 1.74906 D44 -1.14567 0.00008 0.00000 -0.00084 -0.00080 -1.14648 D45 -0.08617 -0.00013 0.00000 -0.00460 -0.00459 -0.09076 D46 -2.97968 -0.00010 0.00000 -0.00664 -0.00662 -2.98630 D47 -2.79935 0.00020 0.00000 -0.00071 -0.00072 -2.80008 D48 0.59033 0.00023 0.00000 -0.00275 -0.00275 0.58758 D49 0.00063 0.00000 0.00000 -0.00092 -0.00092 -0.00029 D50 -1.76846 0.00016 0.00000 -0.00037 -0.00036 -1.76883 D51 1.94895 0.00072 0.00000 0.00129 0.00133 1.95027 D52 1.76904 -0.00016 0.00000 0.00044 0.00043 1.76947 D53 -0.00005 0.00000 0.00000 0.00099 0.00099 0.00094 D54 -2.56583 0.00056 0.00000 0.00265 0.00268 -2.56315 D55 -1.94798 -0.00072 0.00000 -0.00320 -0.00324 -1.95122 D56 2.56611 -0.00056 0.00000 -0.00265 -0.00268 2.56344 D57 0.00034 0.00000 0.00000 -0.00099 -0.00099 -0.00065 D58 -1.93343 -0.00019 0.00000 -0.03784 -0.03783 -1.97126 D59 2.69464 -0.00056 0.00000 -0.04392 -0.04397 2.65068 D60 0.05417 -0.00005 0.00000 -0.03746 -0.03747 0.01671 D61 1.93298 0.00019 0.00000 0.03870 0.03869 1.97167 D62 -0.05471 0.00005 0.00000 0.03903 0.03903 -0.01568 D63 -2.69482 0.00056 0.00000 0.04367 0.04372 -2.65110 D64 0.08718 -0.00009 0.00000 -0.06148 -0.06147 0.02571 D65 -1.99959 -0.00015 0.00000 -0.05961 -0.05953 -2.05912 D66 2.16943 -0.00020 0.00000 -0.05912 -0.05919 2.11023 D67 -0.08698 0.00009 0.00000 0.06089 0.06089 -0.02609 D68 1.99983 0.00015 0.00000 0.05888 0.05880 2.05863 D69 -2.16922 0.00020 0.00000 0.05852 0.05860 -2.11062 D70 0.00106 0.00000 0.00000 -0.00191 -0.00191 -0.00084 D71 -2.09221 -0.00007 0.00000 -0.00411 -0.00411 -2.09632 D72 2.17269 -0.00007 0.00000 -0.00414 -0.00414 2.16855 D73 2.09449 0.00007 0.00000 0.00005 0.00004 2.09453 D74 0.00121 0.00000 0.00000 -0.00216 -0.00216 -0.00095 D75 -2.01708 0.00000 0.00000 -0.00219 -0.00219 -2.01927 D76 -2.17048 0.00007 0.00000 0.00024 0.00023 -2.17024 D77 2.01943 0.00000 0.00000 -0.00197 -0.00197 2.01747 D78 0.00115 0.00000 0.00000 -0.00200 -0.00200 -0.00085 D79 0.00019 0.00000 0.00000 0.00002 0.00002 0.00021 D80 2.89429 -0.00002 0.00000 0.00206 0.00205 2.89635 D81 -2.89398 0.00002 0.00000 -0.00211 -0.00210 -2.89608 D82 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.167256 0.001800 NO RMS Displacement 0.022445 0.001200 NO Predicted change in Energy=-8.534027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076232 1.366035 0.351881 2 6 0 1.076999 -1.366217 0.352815 3 6 0 -0.707224 0.691148 -0.942663 4 1 0 -0.347496 1.339015 -1.728781 5 6 0 -0.707644 -0.691675 -0.942371 6 1 0 -0.347693 -1.340424 -1.727622 7 1 0 0.940353 -2.444366 0.297021 8 1 0 0.939510 2.444153 0.295608 9 8 0 -1.816764 -1.149385 -0.241828 10 8 0 -1.816720 1.149627 -0.242909 11 6 0 2.113403 0.778667 -0.582832 12 1 0 3.100269 1.138712 -0.263750 13 1 0 1.975637 1.172128 -1.598053 14 6 0 2.113373 -0.778989 -0.582782 15 1 0 3.100550 -1.139012 -0.264605 16 1 0 1.974728 -1.172555 -1.597852 17 6 0 0.727137 -0.705127 1.516781 18 1 0 0.244840 -1.245435 2.326954 19 6 0 0.726846 0.705553 1.516414 20 1 0 0.244381 1.246123 2.326306 21 6 0 -2.515685 0.000408 0.224864 22 1 0 -2.538860 0.000836 1.321980 23 1 0 -3.541560 0.000252 -0.174718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732252 0.000000 3 C 2.304784 3.015703 0.000000 4 H 2.521287 3.698717 1.080332 0.000000 5 C 3.015207 2.305962 1.382823 2.207226 0.000000 6 H 3.698218 2.521632 2.207421 2.679439 1.080305 7 H 3.813217 1.088205 3.752702 4.480670 2.706273 8 H 1.088208 3.813279 2.705194 2.641186 3.752216 9 O 3.879336 2.962175 2.260489 3.249909 1.389391 10 O 2.961381 3.880460 1.389547 2.098166 2.260463 11 C 1.514733 2.559315 2.844833 2.771861 3.201481 12 H 2.127769 3.278482 3.893358 3.751469 4.279140 13 H 2.156101 3.325151 2.803323 2.332786 3.332218 14 C 2.559372 1.514678 3.201028 3.443128 2.845182 15 H 3.279204 2.127813 4.278831 4.491486 3.893818 16 H 3.324634 2.156043 3.330995 3.423135 2.802859 17 C 2.401785 1.383568 3.171094 3.983343 2.847140 18 H 3.378150 2.145764 3.917546 4.845537 3.449980 19 C 1.383634 2.401833 2.846721 3.476604 3.171062 20 H 2.145858 3.378201 3.449595 4.099107 3.917355 21 C 3.844858 3.845961 2.260701 3.210862 2.260626 22 H 3.984187 3.985292 2.993330 3.987472 2.993361 23 H 4.844241 4.845267 3.016709 3.795977 3.016477 6 7 8 9 10 6 H 0.000000 7 H 2.641388 0.000000 8 H 4.480332 4.888519 0.000000 9 O 2.098155 3.093385 4.560636 0.000000 10 O 3.250041 4.561772 3.092346 2.299012 0.000000 11 C 3.443557 3.540922 2.218902 4.390886 3.962200 12 H 4.491935 4.221155 2.585717 5.423383 4.917045 13 H 3.424554 4.212143 2.505505 4.648772 4.027269 14 C 2.771770 2.218898 3.540927 3.962249 4.390980 15 H 3.751182 2.585696 4.221729 4.917378 5.423826 16 H 2.332093 2.505589 4.211584 4.026755 4.647954 17 C 3.476350 2.135000 3.384425 3.124340 3.606638 18 H 4.098744 2.458008 4.268722 3.295159 4.073150 19 C 3.983017 3.384449 2.135023 3.605851 3.124444 20 H 4.845112 4.268733 2.458092 4.072111 3.295197 21 C 3.210953 4.233949 4.232643 1.424189 1.424102 22 H 3.987514 4.374298 4.372905 2.071213 2.071252 23 H 3.796013 5.127011 5.125802 2.073907 2.073833 11 12 13 14 15 11 C 0.000000 12 H 1.097884 0.000000 13 H 1.097481 1.745359 0.000000 14 C 1.557656 2.180212 2.203771 0.000000 15 H 2.180187 2.277724 2.895666 1.097895 0.000000 16 H 2.203806 2.896312 2.344683 1.097489 1.745322 17 C 2.920917 3.493106 3.845131 2.516996 2.999113 18 H 4.006915 4.533142 4.924017 3.489348 3.857795 19 C 2.516888 2.998291 3.387783 2.921121 3.494126 20 H 3.489247 3.856944 4.289909 4.007119 4.534246 21 C 4.763037 5.750949 4.986775 4.763184 5.751517 22 H 5.086933 5.967334 5.502654 5.087191 5.968203 23 H 5.722857 6.739281 5.817099 5.722936 6.739705 16 17 18 19 20 16 H 0.000000 17 C 3.387611 0.000000 18 H 4.289746 1.086703 0.000000 19 C 3.844886 1.410680 2.166947 0.000000 20 H 4.923730 2.166971 2.491558 1.086698 0.000000 21 C 4.986175 3.561281 3.686652 3.560806 3.685897 22 H 5.502249 3.347099 3.211254 3.346530 3.210272 23 H 5.816375 4.645482 4.706051 4.645069 4.705387 21 22 23 21 C 0.000000 22 H 1.097361 0.000000 23 H 1.100947 1.801530 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 1.089317 1.366034 0.293420 2 6 0 1.090591 -1.366218 0.292597 3 6 0 -0.751311 0.691596 -0.918709 4 1 0 -0.427987 1.340023 -1.720034 5 6 0 -0.751481 -0.691227 -0.919269 6 1 0 -0.427674 -1.339417 -1.720554 7 1 0 0.951722 -2.444359 0.242427 8 1 0 0.949983 2.444159 0.244131 9 8 0 -1.827357 -1.149592 -0.169069 10 8 0 -1.827754 1.149420 -0.168705 11 6 0 2.082797 0.779452 -0.688076 12 1 0 3.083150 1.139496 -0.414191 13 1 0 1.898721 1.173517 -1.695694 14 6 0 2.083034 -0.778203 -0.689005 15 1 0 3.083779 -1.138227 -0.416492 16 1 0 1.898222 -1.171166 -1.696927 17 6 0 0.794164 -0.705921 1.471750 18 1 0 0.349480 -1.246827 2.302773 19 6 0 0.793617 0.704759 1.472284 20 1 0 0.348569 1.244731 2.303715 21 6 0 -2.504420 -0.000228 0.329793 22 1 0 -2.477443 -0.000486 1.426822 23 1 0 -3.547481 -0.000339 -0.022498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302578 1.0030378 0.9351256 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0424512465 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000354 -0.002143 -0.000121 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. 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) = -500.508086557 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 0.000060371 0.000013699 0.000083427 2 6 0.000033789 -0.000024925 0.000060086 3 6 -0.000103200 -0.000164962 -0.000068418 4 1 0.000041865 0.000072736 0.000095808 5 6 -0.000044274 0.000167462 -0.000030220 6 1 0.000035253 -0.000071387 0.000087186 7 1 -0.000000760 0.000011244 -0.000033727 8 1 -0.000009204 -0.000013104 -0.000039199 9 8 0.000028974 0.000150028 0.000134822 10 8 0.000075520 -0.000142134 0.000139156 11 6 -0.000064766 -0.000064389 -0.000031102 12 1 -0.000038724 -0.000016672 0.000013296 13 1 0.000023348 -0.000012774 0.000010739 14 6 -0.000042805 0.000070218 -0.000029021 15 1 -0.000040732 0.000016070 0.000012766 16 1 0.000023538 0.000013601 0.000012437 17 6 0.000112879 -0.000052162 -0.000076174 18 1 0.000005368 -0.000017414 -0.000017997 19 6 0.000107801 0.000059020 -0.000094769 20 1 0.000000154 0.000015982 -0.000019867 21 6 -0.000044883 -0.000009717 0.000297058 22 1 -0.000159455 0.000000375 -0.000342637 23 1 -0.000000059 -0.000000795 -0.000163650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342637 RMS 0.000088377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338753 RMS 0.000067922 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 --- -0.03894 0.00021 0.00090 0.00189 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02275 Eigenvalues --- 0.02363 0.02509 0.02789 0.03171 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05132 0.05421 0.07102 0.07154 0.07366 Eigenvalues --- 0.07441 0.07817 0.08406 0.09130 0.09426 Eigenvalues --- 0.09469 0.09963 0.10476 0.10871 0.11675 Eigenvalues --- 0.11715 0.12623 0.14480 0.18546 0.18952 Eigenvalues --- 0.23495 0.25298 0.25725 0.26022 0.28473 Eigenvalues --- 0.29675 0.29867 0.30246 0.31298 0.31680 Eigenvalues --- 0.31948 0.32523 0.33679 0.35082 0.35086 Eigenvalues --- 0.35790 0.35865 0.37403 0.38573 0.38919 Eigenvalues --- 0.41348 0.41586 0.43673 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D59 1 0.56245 0.56242 0.17301 -0.17297 0.15181 D63 R10 D48 D23 D18 1 -0.15177 -0.12492 -0.11788 0.11785 -0.11214 RFO step: Lambda0=1.491159095D-07 Lambda=-1.32152016D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03623019 RMS(Int)= 0.00145102 Iteration 2 RMS(Cart)= 0.00175058 RMS(Int)= 0.00040398 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00040398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35541 0.00004 0.00000 0.00990 0.00986 4.36527 R2 2.05642 -0.00001 0.00000 0.00004 0.00004 2.05645 R3 2.86243 -0.00005 0.00000 -0.00064 -0.00055 2.86188 R4 2.61469 -0.00014 0.00000 -0.00070 -0.00076 2.61393 R5 4.35764 0.00004 0.00000 -0.01525 -0.01527 4.34236 R6 2.05641 -0.00001 0.00000 0.00012 0.00012 2.05652 R7 2.86233 -0.00004 0.00000 0.00038 0.00048 2.86281 R8 2.61457 -0.00012 0.00000 0.00070 0.00064 2.61521 R9 2.04153 -0.00001 0.00000 0.00023 0.00023 2.04176 R10 2.61316 -0.00007 0.00000 -0.00003 -0.00005 2.61310 R11 2.62586 0.00004 0.00000 -0.00168 -0.00170 2.62416 R12 2.04148 -0.00001 0.00000 0.00079 0.00079 2.04227 R13 2.62557 0.00006 0.00000 0.00149 0.00156 2.62713 R14 2.69133 -0.00009 0.00000 -0.00326 -0.00330 2.68802 R15 2.69116 -0.00008 0.00000 -0.00146 -0.00156 2.68961 R16 2.07470 -0.00004 0.00000 -0.00008 -0.00008 2.07462 R17 2.07394 -0.00002 0.00000 0.00015 0.00015 2.07409 R18 2.94354 -0.00010 0.00000 -0.00079 -0.00055 2.94299 R19 2.07472 -0.00004 0.00000 -0.00029 -0.00029 2.07443 R20 2.07395 -0.00002 0.00000 -0.00002 -0.00002 2.07394 R21 2.05357 -0.00001 0.00000 -0.00034 -0.00034 2.05323 R22 2.66580 0.00005 0.00000 -0.00017 -0.00030 2.66550 R23 2.05356 -0.00001 0.00000 -0.00024 -0.00024 2.05332 R24 2.07371 -0.00034 0.00000 -0.00221 -0.00221 2.07150 R25 2.08049 0.00006 0.00000 0.00366 0.00366 2.08415 A1 1.73538 -0.00001 0.00000 0.00147 0.00150 1.73687 A2 1.64055 -0.00006 0.00000 -0.00107 -0.00120 1.63934 A3 1.70879 0.00007 0.00000 -0.00532 -0.00522 1.70358 A4 2.02449 0.00000 0.00000 -0.00045 -0.00033 2.02416 A5 2.07684 0.00002 0.00000 0.00040 0.00031 2.07715 A6 2.10269 -0.00002 0.00000 0.00220 0.00216 2.10485 A7 1.73538 0.00000 0.00000 0.00117 0.00119 1.73657 A8 1.64004 -0.00006 0.00000 0.00456 0.00443 1.64448 A9 1.70828 0.00007 0.00000 0.00064 0.00074 1.70901 A10 2.02457 0.00000 0.00000 -0.00120 -0.00109 2.02348 A11 2.07691 0.00002 0.00000 -0.00036 -0.00045 2.07645 A12 2.10298 -0.00002 0.00000 -0.00109 -0.00113 2.10185 A13 1.54624 -0.00014 0.00000 -0.00577 -0.00585 1.54039 A14 1.86809 0.00000 0.00000 -0.00306 -0.00303 1.86506 A15 1.81150 0.00018 0.00000 -0.00566 -0.00523 1.80627 A16 2.21423 0.00009 0.00000 0.00310 0.00327 2.21750 A17 2.02021 -0.00004 0.00000 0.00464 0.00500 2.02521 A18 1.90668 -0.00005 0.00000 0.00051 -0.00026 1.90642 A19 1.86754 0.00000 0.00000 0.00324 0.00324 1.87077 A20 1.54553 -0.00013 0.00000 0.00284 0.00275 1.54827 A21 1.81135 0.00019 0.00000 -0.00494 -0.00450 1.80686 A22 2.21463 0.00008 0.00000 -0.00142 -0.00122 2.21341 A23 1.90687 -0.00006 0.00000 -0.00158 -0.00227 1.90460 A24 2.02044 -0.00004 0.00000 0.00210 0.00247 2.02292 A25 1.86609 0.00011 0.00000 0.00226 -0.00043 1.86566 A26 1.86611 0.00012 0.00000 0.00198 -0.00091 1.86521 A27 1.88491 -0.00002 0.00000 0.00063 0.00064 1.88555 A28 1.92395 0.00002 0.00000 -0.00030 -0.00028 1.92367 A29 1.96897 0.00002 0.00000 -0.00001 -0.00006 1.96891 A30 1.83808 0.00000 0.00000 -0.00054 -0.00055 1.83753 A31 1.90493 0.00000 0.00000 0.00004 0.00003 1.90497 A32 1.93750 -0.00001 0.00000 0.00017 0.00021 1.93771 A33 1.96896 0.00001 0.00000 0.00002 -0.00002 1.96893 A34 1.88502 -0.00002 0.00000 -0.00054 -0.00053 1.88449 A35 1.92392 0.00002 0.00000 -0.00002 0.00000 1.92392 A36 1.90489 0.00000 0.00000 0.00048 0.00047 1.90536 A37 1.93754 -0.00001 0.00000 -0.00028 -0.00024 1.93730 A38 1.83800 0.00000 0.00000 0.00036 0.00035 1.83835 A39 2.09654 -0.00003 0.00000 0.00077 0.00073 2.09728 A40 2.06877 0.00000 0.00000 -0.00097 -0.00090 2.06787 A41 2.09128 0.00002 0.00000 0.00064 0.00060 2.09188 A42 2.06863 0.00001 0.00000 0.00066 0.00073 2.06935 A43 2.09661 -0.00003 0.00000 0.00002 -0.00001 2.09659 A44 2.09133 0.00002 0.00000 0.00021 0.00016 2.09149 A45 1.87863 -0.00012 0.00000 0.00067 -0.00151 1.87712 A46 1.91590 0.00007 0.00000 -0.00077 -0.00020 1.91571 A47 1.91584 -0.00001 0.00000 0.00181 0.00232 1.91816 A48 1.91606 0.00007 0.00000 -0.00252 -0.00195 1.91411 A49 1.91584 -0.00001 0.00000 0.00175 0.00227 1.91811 A50 1.92110 -0.00001 0.00000 -0.00091 -0.00094 1.92016 D1 0.93464 -0.00004 0.00000 -0.00447 -0.00446 0.93018 D2 -3.10883 0.00000 0.00000 -0.00394 -0.00375 -3.11258 D3 -1.09336 0.00002 0.00000 -0.00723 -0.00766 -1.10102 D4 -1.11076 -0.00003 0.00000 -0.00400 -0.00410 -1.11485 D5 1.12896 0.00001 0.00000 -0.00348 -0.00338 1.12558 D6 -3.13876 0.00003 0.00000 -0.00677 -0.00729 3.13714 D7 3.05129 -0.00001 0.00000 -0.00515 -0.00520 3.04609 D8 -0.99218 0.00003 0.00000 -0.00462 -0.00449 -0.99667 D9 1.02328 0.00006 0.00000 -0.00791 -0.00839 1.01489 D10 2.96080 -0.00002 0.00000 -0.00304 -0.00305 2.95775 D11 0.96128 -0.00002 0.00000 -0.00258 -0.00260 0.95868 D12 -1.21554 -0.00003 0.00000 -0.00256 -0.00261 -1.21815 D13 1.17148 0.00002 0.00000 -0.00406 -0.00406 1.16742 D14 -0.82804 0.00002 0.00000 -0.00360 -0.00361 -0.83165 D15 -3.00486 0.00001 0.00000 -0.00359 -0.00362 -3.00848 D16 -1.54910 0.00002 0.00000 -0.00952 -0.00952 -1.55862 D17 2.73457 0.00001 0.00000 -0.00907 -0.00907 2.72550 D18 0.55775 0.00001 0.00000 -0.00905 -0.00908 0.54867 D19 1.14659 -0.00004 0.00000 0.00072 0.00059 1.14718 D20 -1.74878 -0.00003 0.00000 -0.00334 -0.00342 -1.75220 D21 2.98671 0.00000 0.00000 -0.00069 -0.00074 2.98596 D22 0.09134 0.00001 0.00000 -0.00475 -0.00476 0.08658 D23 -0.58831 0.00000 0.00000 0.00475 0.00475 -0.58356 D24 2.79950 0.00001 0.00000 0.00069 0.00073 2.80024 D25 3.10925 0.00000 0.00000 -0.00211 -0.00230 3.10695 D26 -0.93417 0.00004 0.00000 -0.00189 -0.00189 -0.93606 D27 1.09387 -0.00002 0.00000 0.00056 0.00096 1.09483 D28 -1.12858 -0.00001 0.00000 -0.00213 -0.00222 -1.13080 D29 1.11119 0.00003 0.00000 -0.00192 -0.00181 1.10937 D30 3.13923 -0.00003 0.00000 0.00054 0.00104 3.14026 D31 0.99268 -0.00003 0.00000 -0.00221 -0.00234 0.99034 D32 -3.05074 0.00000 0.00000 -0.00199 -0.00193 -3.05268 D33 -1.02270 -0.00005 0.00000 0.00046 0.00092 -1.02179 D34 1.21612 0.00003 0.00000 -0.00442 -0.00436 1.21176 D35 -2.96020 0.00002 0.00000 -0.00417 -0.00415 -2.96435 D36 -0.96072 0.00002 0.00000 -0.00405 -0.00403 -0.96475 D37 3.00520 -0.00001 0.00000 -0.00097 -0.00094 3.00426 D38 -1.17113 -0.00002 0.00000 -0.00072 -0.00072 -1.17185 D39 0.82835 -0.00002 0.00000 -0.00061 -0.00060 0.82775 D40 -0.55630 -0.00001 0.00000 -0.00776 -0.00774 -0.56404 D41 1.55056 -0.00002 0.00000 -0.00752 -0.00752 1.54303 D42 -2.73315 -0.00001 0.00000 -0.00740 -0.00740 -2.74055 D43 1.74906 0.00003 0.00000 -0.00019 -0.00012 1.74894 D44 -1.14648 0.00005 0.00000 -0.00228 -0.00217 -1.14865 D45 -0.09076 -0.00001 0.00000 -0.00185 -0.00184 -0.09260 D46 -2.98630 0.00000 0.00000 -0.00394 -0.00389 -2.99019 D47 -2.80008 -0.00001 0.00000 0.00536 0.00532 -2.79475 D48 0.58758 0.00001 0.00000 0.00326 0.00327 0.59084 D49 -0.00029 0.00000 0.00000 0.00400 0.00400 0.00371 D50 -1.76883 0.00014 0.00000 -0.00180 -0.00177 -1.77060 D51 1.95027 0.00020 0.00000 -0.00084 -0.00066 1.94961 D52 1.76947 -0.00015 0.00000 -0.00479 -0.00481 1.76466 D53 0.00094 -0.00001 0.00000 -0.01059 -0.01058 -0.00965 D54 -2.56315 0.00005 0.00000 -0.00963 -0.00947 -2.57262 D55 -1.95122 -0.00019 0.00000 0.01184 0.01167 -1.93954 D56 2.56344 -0.00005 0.00000 0.00604 0.00590 2.56934 D57 -0.00065 0.00001 0.00000 0.00700 0.00701 0.00636 D58 -1.97126 -0.00013 0.00000 -0.07698 -0.07684 -2.04810 D59 2.65068 -0.00005 0.00000 -0.06883 -0.06889 2.58178 D60 0.01671 -0.00006 0.00000 -0.08303 -0.08296 -0.06625 D61 1.97167 0.00012 0.00000 0.07256 0.07245 2.04412 D62 -0.01568 0.00005 0.00000 0.07195 0.07191 0.05623 D63 -2.65110 0.00005 0.00000 0.07392 0.07403 -2.57707 D64 0.02571 -0.00009 0.00000 -0.12186 -0.12179 -0.09608 D65 -2.05912 -0.00014 0.00000 -0.11878 -0.11844 -2.17756 D66 2.11023 -0.00017 0.00000 -0.11832 -0.11863 1.99161 D67 -0.02609 0.00010 0.00000 0.12602 0.12595 0.09986 D68 2.05863 0.00015 0.00000 0.12406 0.12372 2.18235 D69 -2.11062 0.00018 0.00000 0.12245 0.12276 -1.98786 D70 -0.00084 0.00000 0.00000 0.00993 0.00993 0.00909 D71 -2.09632 0.00002 0.00000 0.01027 0.01029 -2.08603 D72 2.16855 0.00002 0.00000 0.00971 0.00972 2.17827 D73 2.09453 -0.00002 0.00000 0.01075 0.01073 2.10525 D74 -0.00095 0.00000 0.00000 0.01108 0.01108 0.01014 D75 -2.01927 0.00000 0.00000 0.01052 0.01052 -2.00875 D76 -2.17024 -0.00002 0.00000 0.01020 0.01019 -2.16005 D77 2.01747 0.00000 0.00000 0.01054 0.01055 2.02802 D78 -0.00085 0.00000 0.00000 0.00998 0.00998 0.00913 D79 0.00021 0.00000 0.00000 -0.00202 -0.00202 -0.00180 D80 2.89635 -0.00002 0.00000 0.00200 0.00196 2.89831 D81 -2.89608 0.00002 0.00000 -0.00412 -0.00409 -2.90017 D82 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.276231 0.001800 NO RMS Displacement 0.036132 0.001200 NO Predicted change in Energy=-7.433522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094833 1.367473 0.356033 2 6 0 1.085962 -1.364361 0.353808 3 6 0 -0.712988 0.691896 -0.913414 4 1 0 -0.362219 1.344026 -1.700222 5 6 0 -0.708706 -0.690893 -0.913417 6 1 0 -0.360376 -1.337481 -1.706226 7 1 0 0.949095 -2.442655 0.300212 8 1 0 0.959832 2.445929 0.301717 9 8 0 -1.805734 -1.149785 -0.193241 10 8 0 -1.806312 1.145874 -0.187543 11 6 0 2.115451 0.778014 -0.594973 12 1 0 3.107889 1.138863 -0.294788 13 1 0 1.959772 1.169221 -1.608562 14 6 0 2.115488 -0.779343 -0.591098 15 1 0 3.104615 -1.138999 -0.279147 16 1 0 1.969070 -1.175154 -1.604191 17 6 0 0.752388 -0.703600 1.523135 18 1 0 0.280703 -1.243285 2.339703 19 6 0 0.756105 0.706917 1.523190 20 1 0 0.287096 1.248669 2.339995 21 6 0 -2.550185 -0.003633 0.201052 22 1 0 -2.685036 -0.005483 1.288914 23 1 0 -3.532133 -0.002736 -0.301077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731850 0.000000 3 C 2.310004 3.011688 0.000000 4 H 2.520265 3.694812 1.080453 0.000000 5 C 3.016808 2.297880 1.382795 2.209075 0.000000 6 H 3.699638 2.517213 2.207093 2.681515 1.080721 7 H 3.813323 1.088266 3.749775 4.478865 2.699976 8 H 1.088229 3.812733 2.711365 2.640032 3.755026 9 O 3.879637 2.950799 2.259321 3.251741 1.390218 10 O 2.959936 3.867763 1.388648 2.100682 2.259501 11 C 1.514442 2.559259 2.847611 2.771425 3.199212 12 H 2.127962 3.282529 3.896355 3.749532 4.277512 13 H 2.155703 3.321668 2.802627 2.330366 3.326263 14 C 2.558830 1.514931 3.204482 3.446431 2.843903 15 H 3.274916 2.127529 4.281186 4.494864 3.891595 16 H 3.327419 2.156256 3.340132 3.433716 2.807519 17 C 2.401821 1.383908 3.167255 3.978084 2.841081 18 H 3.378434 2.146364 3.913453 4.840302 3.444830 19 C 1.383231 2.401344 2.845259 3.470870 3.168059 20 H 2.145382 3.378025 3.448889 4.093172 3.916403 21 C 3.897449 3.885419 2.258559 3.196595 2.259515 22 H 4.128279 4.115993 3.037361 4.018903 3.037421 23 H 4.870122 4.858982 2.967331 3.717489 2.969892 6 7 8 9 10 6 H 0.000000 7 H 2.638544 0.000000 8 H 4.482073 4.888596 0.000000 9 O 2.100813 3.082871 4.563167 0.000000 10 O 3.250259 4.550572 3.095330 2.295666 0.000000 11 C 3.440919 3.540403 2.218434 4.387880 3.959993 12 H 4.489243 4.223942 2.584258 5.421431 4.915376 13 H 3.417042 4.208388 2.505799 4.643270 4.025323 14 C 2.772171 2.218448 3.540486 3.958725 4.387463 15 H 3.752614 2.584849 4.217725 4.911112 5.417216 16 H 2.337323 2.504727 4.214652 4.029959 4.652695 17 C 3.474021 2.135075 3.384439 3.112719 3.590810 18 H 4.097487 2.458610 4.269063 3.282951 4.055944 19 C 3.981861 3.384187 2.134868 3.599513 3.112116 20 H 4.845545 4.269055 2.457760 4.068145 3.283499 21 C 3.195642 4.266570 4.281437 1.422440 1.423278 22 H 4.018598 4.486005 4.502114 2.068667 2.068261 23 H 3.716993 5.137719 5.151415 2.075525 2.076212 11 12 13 14 15 11 C 0.000000 12 H 1.097842 0.000000 13 H 1.097561 1.745021 0.000000 14 C 1.557362 2.179948 2.203720 0.000000 15 H 2.180167 2.277917 2.899290 1.097742 0.000000 16 H 2.203364 2.892424 2.344397 1.097480 1.745425 17 C 2.922243 3.499700 3.843535 2.516696 2.995123 18 H 4.008026 4.539620 4.922220 3.488735 3.852756 19 C 2.517835 3.003749 3.386799 2.920121 3.488742 20 H 3.489762 3.861479 4.288970 4.005891 4.527613 21 C 4.797165 5.793527 4.999000 4.795595 5.787608 22 H 5.216088 6.113560 5.599066 5.213284 6.104402 23 H 5.708867 6.737447 5.765763 5.708140 6.733350 16 17 18 19 20 16 H 0.000000 17 C 3.388634 0.000000 18 H 4.290632 1.086522 0.000000 19 C 3.846295 1.410522 2.167022 0.000000 20 H 4.925501 2.166821 2.491962 1.086571 0.000000 21 C 5.005500 3.625583 3.758257 3.631044 3.767426 22 H 5.603471 3.515411 3.381112 3.521909 3.392821 23 H 5.773726 4.709149 4.801084 4.713867 4.809136 21 22 23 21 C 0.000000 22 H 1.096190 0.000000 23 H 1.102886 1.801570 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 1.104192 1.366946 0.285076 2 6 0 1.090495 -1.364853 0.294583 3 6 0 -0.754951 0.689629 -0.906958 4 1 0 -0.435354 1.337869 -1.710090 5 6 0 -0.753074 -0.693154 -0.901380 6 1 0 -0.438411 -1.343640 -1.705005 7 1 0 0.949689 -2.443094 0.251087 8 1 0 0.968964 2.445426 0.231810 9 8 0 -1.820688 -1.147009 -0.135271 10 8 0 -1.817047 1.148651 -0.139108 11 6 0 2.084247 0.771663 -0.704199 12 1 0 3.088702 1.131845 -0.446137 13 1 0 1.888137 1.159019 -1.712235 14 6 0 2.081738 -0.785663 -0.693847 15 1 0 3.082112 -1.145923 -0.420897 16 1 0 1.893536 -1.185332 -1.698489 17 6 0 0.805920 -0.698684 1.473751 18 1 0 0.366913 -1.234127 2.311070 19 6 0 0.812085 0.711812 1.467785 20 1 0 0.377637 1.257791 2.300731 21 6 0 -2.546489 0.002160 0.284205 22 1 0 -2.636970 0.005014 1.376651 23 1 0 -3.548051 0.002874 -0.177564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396599 0.9984189 0.9294126 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7230668328 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002264 -0.000570 0.000863 Ang= 0.29 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. 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) = -500.508204939 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120563 0.000086279 -0.000004996 2 6 0.000114119 0.000003064 0.000229646 3 6 0.000417587 0.000033847 -0.000376114 4 1 0.000122581 -0.000033501 0.000021331 5 6 -0.000205157 -0.000049966 -0.000676713 6 1 0.000205516 0.000011461 0.000108048 7 1 -0.000069860 0.000019383 -0.000029989 8 1 0.000015514 -0.000000818 0.000024647 9 8 0.000123363 -0.000450861 0.000718633 10 8 -0.000336253 0.000357648 0.000694883 11 6 -0.000083175 -0.000079758 -0.000049941 12 1 -0.000009812 0.000024124 0.000028078 13 1 -0.000008353 -0.000018710 0.000007441 14 6 -0.000275728 0.000045152 -0.000066790 15 1 0.000009844 -0.000020286 0.000033383 16 1 -0.000006720 0.000015216 -0.000003387 17 6 0.000065971 -0.000184690 -0.000213444 18 1 -0.000134589 0.000006655 -0.000059798 19 6 0.000110697 0.000118180 -0.000009311 20 1 -0.000099691 0.000000906 -0.000049603 21 6 -0.000063844 0.000114701 0.000155883 22 1 0.000063547 -0.000014573 -0.000211772 23 1 0.000165007 0.000016547 -0.000270117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718633 RMS 0.000204352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499221 RMS 0.000096217 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 --- -0.03894 -0.00017 0.00030 0.00193 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02362 0.02509 0.02789 0.03173 0.03467 Eigenvalues --- 0.03552 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05132 0.05421 0.07102 0.07154 0.07366 Eigenvalues --- 0.07440 0.07815 0.08406 0.09130 0.09408 Eigenvalues --- 0.09463 0.09952 0.10476 0.10867 0.11676 Eigenvalues --- 0.11717 0.12609 0.14479 0.18536 0.18942 Eigenvalues --- 0.23390 0.25296 0.25725 0.25910 0.28472 Eigenvalues --- 0.29584 0.29774 0.30246 0.31296 0.31679 Eigenvalues --- 0.31912 0.32522 0.33676 0.35082 0.35085 Eigenvalues --- 0.35789 0.35865 0.37337 0.38572 0.38906 Eigenvalues --- 0.41345 0.41534 0.43671 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 0.56257 0.56213 -0.17345 0.17323 -0.15177 D59 R10 D23 D48 D18 1 0.15139 -0.12472 0.11796 -0.11784 -0.11224 RFO step: Lambda0=1.290952414D-11 Lambda=-4.84635210D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06180758 RMS(Int)= 0.02596849 Iteration 2 RMS(Cart)= 0.03471807 RMS(Int)= 0.00352595 Iteration 3 RMS(Cart)= 0.00169372 RMS(Int)= 0.00318259 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00318259 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00318259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36527 -0.00025 0.00000 -0.10204 -0.10225 4.26302 R2 2.05645 0.00000 0.00000 0.00048 0.00048 2.05694 R3 2.86188 -0.00004 0.00000 0.00269 0.00343 2.86531 R4 2.61393 -0.00006 0.00000 0.00408 0.00373 2.61766 R5 4.34236 -0.00025 0.00000 0.06652 0.06608 4.40844 R6 2.05652 -0.00001 0.00000 -0.00021 -0.00021 2.05631 R7 2.86281 -0.00012 0.00000 -0.00418 -0.00351 2.85930 R8 2.61521 -0.00020 0.00000 -0.00626 -0.00657 2.60863 R9 2.04176 0.00000 0.00000 0.00307 0.00307 2.04484 R10 2.61310 0.00017 0.00000 0.00110 0.00079 2.61390 R11 2.62416 0.00050 0.00000 0.01709 0.01814 2.64230 R12 2.04227 -0.00002 0.00000 -0.00074 -0.00074 2.04152 R13 2.62713 0.00024 0.00000 -0.00553 -0.00604 2.62109 R14 2.68802 0.00016 0.00000 0.00228 0.00101 2.68903 R15 2.68961 0.00000 0.00000 -0.01089 -0.01093 2.67868 R16 2.07462 0.00001 0.00000 -0.00068 -0.00068 2.07394 R17 2.07409 -0.00001 0.00000 -0.00010 -0.00010 2.07399 R18 2.94299 0.00002 0.00000 -0.00050 0.00131 2.94430 R19 2.07443 0.00002 0.00000 0.00097 0.00097 2.07540 R20 2.07394 0.00000 0.00000 0.00051 0.00051 2.07445 R21 2.05323 0.00001 0.00000 -0.00035 -0.00035 2.05288 R22 2.66550 0.00016 0.00000 -0.00030 -0.00100 2.66450 R23 2.05332 0.00001 0.00000 -0.00113 -0.00113 2.05219 R24 2.07150 -0.00022 0.00000 -0.00644 -0.00644 2.06505 R25 2.08415 -0.00002 0.00000 0.00892 0.00892 2.09307 A1 1.73687 0.00003 0.00000 0.00150 0.00170 1.73858 A2 1.63934 -0.00004 0.00000 0.02097 0.02006 1.65941 A3 1.70358 -0.00004 0.00000 0.00900 0.00974 1.71332 A4 2.02416 0.00004 0.00000 -0.00368 -0.00293 2.02123 A5 2.07715 0.00001 0.00000 -0.00361 -0.00425 2.07290 A6 2.10485 -0.00002 0.00000 -0.00577 -0.00644 2.09841 A7 1.73657 -0.00002 0.00000 -0.00074 -0.00044 1.73612 A8 1.64448 -0.00004 0.00000 -0.00996 -0.01092 1.63356 A9 1.70901 -0.00003 0.00000 -0.02916 -0.02840 1.68062 A10 2.02348 0.00003 0.00000 0.00305 0.00379 2.02727 A11 2.07645 0.00000 0.00000 0.00256 0.00165 2.07811 A12 2.10185 0.00001 0.00000 0.01174 0.01097 2.11282 A13 1.54039 0.00001 0.00000 0.02614 0.02584 1.56622 A14 1.86506 0.00002 0.00000 0.02252 0.02240 1.88746 A15 1.80627 -0.00014 0.00000 -0.02219 -0.01814 1.78812 A16 2.21750 -0.00003 0.00000 -0.01147 -0.01085 2.20666 A17 2.02521 0.00006 0.00000 0.00719 0.00983 2.03504 A18 1.90642 0.00002 0.00000 -0.01175 -0.01697 1.88945 A19 1.87077 0.00000 0.00000 -0.02069 -0.02036 1.85042 A20 1.54827 -0.00002 0.00000 -0.03055 -0.03047 1.51781 A21 1.80686 -0.00023 0.00000 -0.03241 -0.02904 1.77782 A22 2.21341 0.00000 0.00000 0.01920 0.01929 2.23270 A23 1.90460 0.00008 0.00000 0.00381 -0.00316 1.90145 A24 2.02292 0.00004 0.00000 0.02457 0.02639 2.04931 A25 1.86566 -0.00021 0.00000 -0.01534 -0.03828 1.82739 A26 1.86521 -0.00024 0.00000 -0.01146 -0.03120 1.83400 A27 1.88555 -0.00002 0.00000 -0.00147 -0.00137 1.88418 A28 1.92367 0.00000 0.00000 -0.00124 -0.00111 1.92255 A29 1.96891 0.00001 0.00000 -0.00041 -0.00080 1.96811 A30 1.83753 0.00001 0.00000 0.00243 0.00238 1.83990 A31 1.90497 0.00001 0.00000 0.00235 0.00234 1.90730 A32 1.93771 0.00000 0.00000 -0.00141 -0.00117 1.93654 A33 1.96893 0.00005 0.00000 0.00025 -0.00024 1.96869 A34 1.88449 -0.00004 0.00000 0.00278 0.00294 1.88743 A35 1.92392 0.00000 0.00000 -0.00070 -0.00056 1.92336 A36 1.90536 -0.00001 0.00000 -0.00114 -0.00112 1.90425 A37 1.93730 -0.00001 0.00000 0.00117 0.00144 1.93874 A38 1.83835 0.00002 0.00000 -0.00251 -0.00258 1.83577 A39 2.09728 -0.00004 0.00000 -0.00189 -0.00215 2.09513 A40 2.06787 0.00004 0.00000 0.00508 0.00562 2.07349 A41 2.09188 -0.00001 0.00000 -0.00179 -0.00215 2.08973 A42 2.06935 -0.00001 0.00000 -0.00538 -0.00492 2.06443 A43 2.09659 -0.00002 0.00000 0.00202 0.00177 2.09837 A44 2.09149 0.00002 0.00000 0.00110 0.00078 2.09226 A45 1.87712 0.00033 0.00000 -0.00519 -0.02274 1.85438 A46 1.91571 -0.00012 0.00000 -0.01166 -0.00674 1.90897 A47 1.91816 -0.00014 0.00000 0.00481 0.00860 1.92677 A48 1.91411 -0.00012 0.00000 0.00085 0.00574 1.91985 A49 1.91811 -0.00014 0.00000 0.00520 0.00891 1.92702 A50 1.92016 0.00018 0.00000 0.00570 0.00544 1.92560 D1 0.93018 0.00003 0.00000 0.01046 0.01028 0.94046 D2 -3.11258 0.00001 0.00000 0.01226 0.01379 -3.09879 D3 -1.10102 -0.00003 0.00000 -0.00168 -0.00453 -1.10555 D4 -1.11485 -0.00001 0.00000 0.00930 0.00838 -1.10647 D5 1.12558 -0.00003 0.00000 0.01110 0.01189 1.13747 D6 3.13714 -0.00006 0.00000 -0.00284 -0.00643 3.13070 D7 3.04609 0.00003 0.00000 0.00956 0.00902 3.05510 D8 -0.99667 0.00001 0.00000 0.01136 0.01253 -0.98414 D9 1.01489 -0.00003 0.00000 -0.00258 -0.00580 1.00909 D10 2.95775 0.00002 0.00000 0.01209 0.01201 2.96976 D11 0.95868 0.00002 0.00000 0.01067 0.01053 0.96921 D12 -1.21815 0.00001 0.00000 0.01377 0.01350 -1.20465 D13 1.16742 0.00000 0.00000 0.00028 0.00030 1.16772 D14 -0.83165 0.00000 0.00000 -0.00115 -0.00118 -0.83284 D15 -3.00848 0.00000 0.00000 0.00196 0.00179 -3.00669 D16 -1.55862 -0.00006 0.00000 0.03453 0.03454 -1.52408 D17 2.72550 -0.00006 0.00000 0.03310 0.03306 2.75856 D18 0.54867 -0.00006 0.00000 0.03621 0.03603 0.58470 D19 1.14718 -0.00001 0.00000 0.00842 0.00760 1.15478 D20 -1.75220 0.00003 0.00000 0.01874 0.01820 -1.73400 D21 2.98596 0.00000 0.00000 0.01464 0.01430 3.00026 D22 0.08658 0.00004 0.00000 0.02496 0.02490 0.11148 D23 -0.58356 0.00006 0.00000 -0.02067 -0.02065 -0.60421 D24 2.80024 0.00011 0.00000 -0.01035 -0.01005 2.79019 D25 3.10695 -0.00001 0.00000 0.01464 0.01315 3.12010 D26 -0.93606 -0.00002 0.00000 0.01919 0.01907 -0.91699 D27 1.09483 0.00000 0.00000 0.03366 0.03700 1.13183 D28 -1.13080 0.00000 0.00000 0.01540 0.01453 -1.11626 D29 1.10937 0.00000 0.00000 0.01995 0.02045 1.12983 D30 3.14026 0.00002 0.00000 0.03441 0.03839 -3.10454 D31 0.99034 0.00000 0.00000 0.02033 0.01921 1.00955 D32 -3.05268 0.00000 0.00000 0.02488 0.02513 -3.02755 D33 -1.02179 0.00002 0.00000 0.03934 0.04306 -0.97873 D34 1.21176 0.00002 0.00000 0.00672 0.00689 1.21865 D35 -2.96435 0.00000 0.00000 0.00734 0.00734 -2.95701 D36 -0.96475 0.00000 0.00000 0.00553 0.00561 -0.95914 D37 3.00426 -0.00002 0.00000 0.00132 0.00144 3.00570 D38 -1.17185 -0.00004 0.00000 0.00194 0.00189 -1.16996 D39 0.82775 -0.00004 0.00000 0.00013 0.00016 0.82791 D40 -0.56404 0.00008 0.00000 0.04483 0.04508 -0.51896 D41 1.54303 0.00006 0.00000 0.04546 0.04554 1.58857 D42 -2.74055 0.00006 0.00000 0.04365 0.04380 -2.69675 D43 1.74894 -0.00006 0.00000 0.00335 0.00407 1.75301 D44 -1.14865 -0.00003 0.00000 -0.00283 -0.00180 -1.15044 D45 -0.09260 -0.00001 0.00000 0.02133 0.02139 -0.07121 D46 -2.99019 0.00002 0.00000 0.01516 0.01553 -2.97466 D47 -2.79475 -0.00012 0.00000 -0.02369 -0.02410 -2.81885 D48 0.59084 -0.00009 0.00000 -0.02986 -0.02996 0.56088 D49 0.00371 0.00001 0.00000 -0.01847 -0.01847 -0.01476 D50 -1.77060 0.00004 0.00000 0.03041 0.03055 -1.74005 D51 1.94961 -0.00022 0.00000 -0.06443 -0.06292 1.88669 D52 1.76466 0.00003 0.00000 0.02979 0.02952 1.79418 D53 -0.00965 0.00006 0.00000 0.07867 0.07854 0.06889 D54 -2.57262 -0.00020 0.00000 -0.01617 -0.01493 -2.58755 D55 -1.93954 0.00015 0.00000 0.00150 -0.00043 -1.93997 D56 2.56934 0.00018 0.00000 0.05038 0.04860 2.61793 D57 0.00636 -0.00007 0.00000 -0.04447 -0.04488 -0.03851 D58 -2.04810 0.00002 0.00000 -0.18886 -0.18673 -2.23484 D59 2.58178 0.00006 0.00000 -0.20957 -0.20976 2.37202 D60 -0.06625 -0.00001 0.00000 -0.17888 -0.17681 -0.24306 D61 2.04412 0.00005 0.00000 0.21128 0.20829 2.25240 D62 0.05623 0.00013 0.00000 0.24898 0.24609 0.30232 D63 -2.57707 -0.00008 0.00000 0.16673 0.16508 -2.41199 D64 -0.09608 -0.00016 0.00000 -0.35597 -0.35424 -0.45033 D65 -2.17756 -0.00015 0.00000 -0.34736 -0.34436 -2.52192 D66 1.99161 -0.00021 0.00000 -0.35004 -0.35226 1.63934 D67 0.09986 0.00011 0.00000 0.32961 0.32808 0.42794 D68 2.18235 0.00010 0.00000 0.31303 0.31000 2.49235 D69 -1.98786 0.00016 0.00000 0.32394 0.32630 -1.66157 D70 0.00909 -0.00002 0.00000 -0.04539 -0.04535 -0.03626 D71 -2.08603 0.00002 0.00000 -0.04828 -0.04814 -2.13416 D72 2.17827 0.00001 0.00000 -0.04523 -0.04516 2.13311 D73 2.10525 -0.00004 0.00000 -0.04590 -0.04599 2.05926 D74 0.01014 0.00000 0.00000 -0.04879 -0.04878 -0.03864 D75 -2.00875 -0.00001 0.00000 -0.04574 -0.04581 -2.05456 D76 -2.16005 -0.00002 0.00000 -0.04236 -0.04239 -2.20244 D77 2.02802 0.00001 0.00000 -0.04524 -0.04518 1.98284 D78 0.00913 0.00001 0.00000 -0.04219 -0.04220 -0.03307 D79 -0.00180 0.00002 0.00000 0.01869 0.01869 0.01688 D80 2.89831 -0.00003 0.00000 0.00854 0.00827 2.90658 D81 -2.90017 0.00006 0.00000 0.01256 0.01284 -2.88732 D82 -0.00006 0.00001 0.00000 0.00240 0.00243 0.00237 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.637194 0.001800 NO RMS Displacement 0.092798 0.001200 NO Predicted change in Energy=-4.778864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094366 1.356383 0.351791 2 6 0 1.141604 -1.374670 0.368726 3 6 0 -0.708689 0.692899 -0.830513 4 1 0 -0.402044 1.332531 -1.647666 5 6 0 -0.735549 -0.690046 -0.835333 6 1 0 -0.405979 -1.357841 -1.617984 7 1 0 1.003680 -2.452839 0.317675 8 1 0 0.955456 2.434961 0.305187 9 8 0 -1.770742 -1.123176 -0.020102 10 8 0 -1.770179 1.148912 -0.042867 11 6 0 2.109099 0.779087 -0.615723 12 1 0 3.101893 1.143063 -0.321871 13 1 0 1.939070 1.177235 -1.624233 14 6 0 2.114426 -0.778929 -0.625308 15 1 0 3.121987 -1.136501 -0.374069 16 1 0 1.913883 -1.168289 -1.631904 17 6 0 0.821949 -0.712225 1.536875 18 1 0 0.376796 -1.255319 2.365741 19 6 0 0.806500 0.697684 1.535869 20 1 0 0.352283 1.234310 2.363548 21 6 0 -2.604984 0.018233 0.141405 22 1 0 -3.022224 0.022341 1.151386 23 1 0 -3.417993 0.011667 -0.610768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731514 0.000000 3 C 2.255895 3.022681 0.000000 4 H 2.497527 3.711822 1.082080 0.000000 5 C 2.990940 2.332846 1.383214 2.204977 0.000000 6 H 3.673970 2.518395 2.217494 2.690538 1.080328 7 H 3.810454 1.088153 3.761145 4.490840 2.731627 8 H 1.088485 3.814705 2.663451 2.621411 3.731749 9 O 3.807277 2.948931 2.254518 3.248506 1.387022 10 O 2.899037 3.875094 1.398247 2.116811 2.253936 11 C 1.516257 2.558097 2.827277 2.770748 3.209143 12 H 2.128259 3.264757 3.870646 3.751160 4.283677 13 H 2.156453 3.334676 2.806279 2.346376 3.355993 14 C 2.560234 1.513074 3.190355 3.440363 2.859084 15 H 3.294327 2.128470 4.269558 4.487422 3.910584 16 H 3.313702 2.154421 3.314232 3.408498 2.807620 17 C 2.399536 1.380429 3.149882 3.977497 2.837898 18 H 3.375187 2.141785 3.897419 4.838490 3.435654 19 C 1.385204 2.401910 2.809908 3.463885 3.150604 20 H 2.147733 3.377739 3.408932 4.082707 3.888363 21 C 3.939556 4.003595 2.235114 3.127475 2.224964 22 H 4.400607 4.461128 3.119298 4.051745 3.111822 23 H 4.805847 4.865312 2.802265 3.451925 2.781787 6 7 8 9 10 6 H 0.000000 7 H 2.633047 0.000000 8 H 4.465136 4.888054 0.000000 9 O 2.114444 3.095080 4.494252 0.000000 10 O 3.259730 4.560361 3.033834 2.272201 0.000000 11 C 3.449145 3.540978 2.218307 4.361942 3.938747 12 H 4.498843 4.212128 2.582517 5.382329 4.880057 13 H 3.453390 4.221777 2.504403 4.650574 4.032375 14 C 2.770015 2.219222 3.540921 3.947063 4.375609 15 H 3.747380 2.588142 4.232090 4.905534 5.409814 16 H 2.327634 2.505873 4.201703 4.021990 4.633224 17 C 3.446413 2.132888 3.382256 3.052066 3.560694 18 H 4.061196 2.453897 4.266016 3.212729 4.023831 19 C 3.955006 3.383588 2.134220 3.518345 3.055370 20 H 4.811113 4.266730 2.458095 3.968219 3.209824 21 C 3.134430 4.377182 4.306290 1.422975 1.417495 22 H 4.052043 4.798906 4.728502 2.061747 2.064709 23 H 3.458651 5.146551 5.083147 2.085711 2.081136 11 12 13 14 15 11 C 0.000000 12 H 1.097482 0.000000 13 H 1.097508 1.746274 0.000000 14 C 1.558055 2.182022 2.203447 0.000000 15 H 2.180325 2.280250 2.883675 1.098253 0.000000 16 H 2.205222 2.910309 2.345672 1.097750 1.744326 17 C 2.917953 3.477811 3.848458 2.519917 3.020247 18 H 4.003600 4.516818 4.927262 3.491801 3.880303 19 C 2.516493 2.986366 3.391007 2.926045 3.517610 20 H 3.488508 3.844496 4.292267 4.011426 4.559227 21 C 4.834741 5.835093 5.010908 4.847282 5.864923 22 H 5.479582 6.397758 5.801059 5.493983 6.435935 23 H 5.580117 6.623626 5.575284 5.588641 6.644219 16 17 18 19 20 16 H 0.000000 17 C 3.382525 0.000000 18 H 4.283850 1.086338 0.000000 19 C 3.839653 1.409994 2.165076 0.000000 20 H 4.916779 2.166327 2.489751 1.085971 0.000000 21 C 4.997261 3.771574 3.931999 3.747587 3.893866 22 H 5.790463 3.932665 3.828891 3.906795 3.784905 23 H 5.555530 4.807650 4.986510 4.788007 4.955441 21 22 23 21 C 0.000000 22 H 1.092780 0.000000 23 H 1.107606 1.806083 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 1.069589 1.359483 0.304730 2 6 0 1.145934 -1.370544 0.256831 3 6 0 -0.754265 0.703530 -0.849544 4 1 0 -0.474075 1.365196 -1.658612 5 6 0 -0.766689 -0.679148 -0.885981 6 1 0 -0.449006 -1.325023 -1.691606 7 1 0 1.018169 -2.448709 0.183938 8 1 0 0.918265 2.437245 0.286611 9 8 0 -1.777394 -1.142401 -0.056703 10 8 0 -1.801268 1.129474 -0.026472 11 6 0 2.066807 0.815926 -0.699829 12 1 0 3.062489 1.183994 -0.421244 13 1 0 1.868430 1.235325 -1.694452 14 6 0 2.088284 -0.741300 -0.745875 15 1 0 3.105293 -1.093398 -0.527062 16 1 0 1.867731 -1.109533 -1.756229 17 6 0 0.847477 -0.738800 1.447380 18 1 0 0.428094 -1.305763 2.273698 19 6 0 0.817184 0.670500 1.479628 20 1 0 0.377358 1.182830 2.330160 21 6 0 -2.619472 -0.014326 0.151165 22 1 0 -3.012357 -0.038135 1.170597 23 1 0 -3.450196 -0.012538 -0.581423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9669802 0.9966558 0.9246582 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5222343335 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.013398 -0.000702 -0.005351 Ang= -1.66 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. 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) = -500.507976562 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 0.000615381 -0.000072837 0.000536151 2 6 -0.000854260 -0.000554539 -0.001125035 3 6 -0.000986128 0.001653023 -0.001533302 4 1 0.000338819 0.000078841 0.000195022 5 6 0.004801895 -0.001474180 -0.000006298 6 1 -0.000254537 0.000145432 -0.000366103 7 1 0.000443180 -0.000070698 0.000146476 8 1 -0.000193968 -0.000072193 -0.000201601 9 8 -0.005914950 -0.001109975 -0.000596339 10 8 -0.001473325 0.001807556 -0.000333805 11 6 -0.000818638 -0.000279317 -0.000063676 12 1 -0.000023270 -0.000029437 0.000127025 13 1 0.000021639 -0.000103335 0.000041395 14 6 0.000546770 0.000476000 -0.000007959 15 1 -0.000168358 -0.000011236 0.000015262 16 1 -0.000097317 0.000118404 0.000107818 17 6 0.000317801 0.000194789 0.001228460 18 1 -0.000037751 0.000000286 -0.000023951 19 6 -0.000008271 0.000287875 -0.000489089 20 1 -0.000247683 -0.000031089 -0.000065677 21 6 0.001433863 -0.001033605 0.002055409 22 1 0.000677369 0.000389221 0.000326955 23 1 0.001881740 -0.000308987 0.000032864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005914950 RMS 0.001155864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003188119 RMS 0.000508724 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 --- -0.03893 0.00030 0.00136 0.00250 0.00416 Eigenvalues --- 0.01336 0.01434 0.01493 0.01591 0.02274 Eigenvalues --- 0.02363 0.02509 0.02789 0.03172 0.03474 Eigenvalues --- 0.03553 0.03984 0.04262 0.04612 0.05126 Eigenvalues --- 0.05131 0.05418 0.07101 0.07153 0.07365 Eigenvalues --- 0.07440 0.07814 0.08405 0.09124 0.09312 Eigenvalues --- 0.09463 0.09906 0.10476 0.10859 0.11674 Eigenvalues --- 0.11716 0.12508 0.14470 0.18465 0.18914 Eigenvalues --- 0.22781 0.25261 0.25334 0.25720 0.28470 Eigenvalues --- 0.28566 0.29730 0.30241 0.31292 0.31679 Eigenvalues --- 0.31709 0.32526 0.33678 0.35078 0.35082 Eigenvalues --- 0.35788 0.35865 0.36937 0.38570 0.38848 Eigenvalues --- 0.41322 0.41339 0.43667 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D59 1 0.56450 0.56040 0.17417 -0.17283 0.15565 D63 R10 D48 D23 D18 1 -0.15247 -0.12400 -0.11798 0.11797 -0.11229 RFO step: Lambda0=7.634354431D-06 Lambda=-1.08779534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04690775 RMS(Int)= 0.00253044 Iteration 2 RMS(Cart)= 0.00308311 RMS(Int)= 0.00081844 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00081844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26302 -0.00030 0.00000 0.08315 0.08312 4.34615 R2 2.05694 -0.00004 0.00000 -0.00054 -0.00054 2.05640 R3 2.86531 -0.00035 0.00000 -0.00416 -0.00395 2.86136 R4 2.61766 -0.00016 0.00000 -0.00436 -0.00447 2.61318 R5 4.40844 -0.00025 0.00000 -0.06294 -0.06308 4.34536 R6 2.05631 0.00001 0.00000 0.00023 0.00023 2.05654 R7 2.85930 0.00010 0.00000 0.00248 0.00263 2.86193 R8 2.60863 0.00103 0.00000 0.00567 0.00560 2.61423 R9 2.04484 0.00000 0.00000 -0.00231 -0.00231 2.04252 R10 2.61390 0.00183 0.00000 0.00151 0.00147 2.61537 R11 2.64230 0.00069 0.00000 -0.01111 -0.01067 2.63164 R12 2.04152 0.00010 0.00000 0.00099 0.00099 2.04252 R13 2.62109 0.00319 0.00000 0.01399 0.01370 2.63480 R14 2.68903 -0.00121 0.00000 -0.00455 -0.00502 2.68401 R15 2.67868 0.00026 0.00000 0.00882 0.00890 2.68758 R16 2.07394 0.00000 0.00000 0.00078 0.00078 2.07473 R17 2.07399 -0.00008 0.00000 -0.00023 -0.00023 2.07376 R18 2.94430 -0.00017 0.00000 -0.00256 -0.00208 2.94222 R19 2.07540 -0.00015 0.00000 -0.00095 -0.00095 2.07445 R20 2.07445 -0.00012 0.00000 -0.00037 -0.00037 2.07408 R21 2.05288 0.00000 0.00000 -0.00002 -0.00002 2.05287 R22 2.66450 0.00038 0.00000 0.00192 0.00173 2.66623 R23 2.05219 0.00004 0.00000 0.00075 0.00075 2.05294 R24 2.06505 0.00004 0.00000 0.00255 0.00255 2.06761 R25 2.09307 -0.00140 0.00000 -0.00637 -0.00637 2.08670 A1 1.73858 -0.00023 0.00000 -0.00352 -0.00347 1.73510 A2 1.65941 -0.00010 0.00000 -0.01257 -0.01277 1.64664 A3 1.71332 0.00018 0.00000 -0.01295 -0.01271 1.70061 A4 2.02123 0.00010 0.00000 0.00320 0.00330 2.02453 A5 2.07290 0.00006 0.00000 0.00456 0.00429 2.07720 A6 2.09841 -0.00010 0.00000 0.00533 0.00501 2.10341 A7 1.73612 0.00015 0.00000 0.00203 0.00212 1.73824 A8 1.63356 -0.00009 0.00000 0.00786 0.00763 1.64119 A9 1.68062 0.00008 0.00000 0.01932 0.01952 1.70014 A10 2.02727 0.00014 0.00000 -0.00422 -0.00408 2.02320 A11 2.07811 0.00010 0.00000 -0.00083 -0.00118 2.07693 A12 2.11282 -0.00030 0.00000 -0.00633 -0.00663 2.10620 A13 1.56622 0.00017 0.00000 -0.02234 -0.02232 1.54390 A14 1.88746 -0.00023 0.00000 -0.01986 -0.01996 1.86750 A15 1.78812 -0.00032 0.00000 -0.00244 -0.00122 1.78691 A16 2.20666 -0.00012 0.00000 0.01183 0.01158 2.21824 A17 2.03504 0.00001 0.00000 -0.00100 -0.00082 2.03422 A18 1.88945 0.00030 0.00000 0.01532 0.01385 1.90330 A19 1.85042 0.00003 0.00000 0.01864 0.01876 1.86918 A20 1.51781 0.00035 0.00000 0.02554 0.02572 1.54353 A21 1.77782 0.00045 0.00000 0.01581 0.01648 1.79430 A22 2.23270 -0.00023 0.00000 -0.01422 -0.01470 2.21800 A23 1.90145 -0.00041 0.00000 0.00131 -0.00079 1.90065 A24 2.04931 0.00028 0.00000 -0.01662 -0.01648 2.03283 A25 1.82739 -0.00081 0.00000 0.03080 0.02457 1.85196 A26 1.83400 -0.00066 0.00000 0.02101 0.01636 1.85036 A27 1.88418 -0.00019 0.00000 -0.00063 -0.00061 1.88356 A28 1.92255 -0.00004 0.00000 0.00180 0.00181 1.92436 A29 1.96811 0.00037 0.00000 0.00153 0.00148 1.96959 A30 1.83990 0.00010 0.00000 -0.00142 -0.00143 1.83848 A31 1.90730 -0.00015 0.00000 -0.00206 -0.00208 1.90522 A32 1.93654 -0.00013 0.00000 0.00050 0.00054 1.93708 A33 1.96869 0.00005 0.00000 0.00056 0.00044 1.96913 A34 1.88743 -0.00005 0.00000 -0.00141 -0.00138 1.88605 A35 1.92336 -0.00003 0.00000 -0.00113 -0.00110 1.92226 A36 1.90425 0.00001 0.00000 0.00161 0.00162 1.90587 A37 1.93874 -0.00002 0.00000 -0.00149 -0.00143 1.93731 A38 1.83577 0.00005 0.00000 0.00200 0.00199 1.83776 A39 2.09513 0.00007 0.00000 0.00117 0.00108 2.09621 A40 2.07349 -0.00020 0.00000 -0.00486 -0.00471 2.06878 A41 2.08973 0.00012 0.00000 0.00147 0.00135 2.09108 A42 2.06443 0.00023 0.00000 0.00440 0.00451 2.06894 A43 2.09837 -0.00010 0.00000 -0.00152 -0.00159 2.09678 A44 2.09226 -0.00011 0.00000 -0.00155 -0.00163 2.09063 A45 1.85438 0.00219 0.00000 0.02370 0.01929 1.87367 A46 1.90897 -0.00010 0.00000 0.00613 0.00729 1.91626 A47 1.92677 -0.00144 0.00000 -0.01278 -0.01171 1.91506 A48 1.91985 -0.00051 0.00000 -0.00855 -0.00744 1.91241 A49 1.92702 -0.00115 0.00000 -0.01148 -0.01047 1.91655 A50 1.92560 0.00103 0.00000 0.00360 0.00349 1.92909 D1 0.94046 0.00002 0.00000 -0.00765 -0.00781 0.93265 D2 -3.09879 -0.00010 0.00000 -0.00919 -0.00875 -3.10754 D3 -1.10555 0.00000 0.00000 -0.00086 -0.00151 -1.10706 D4 -1.10647 -0.00002 0.00000 -0.00732 -0.00763 -1.11410 D5 1.13747 -0.00014 0.00000 -0.00887 -0.00857 1.12890 D6 3.13070 -0.00004 0.00000 -0.00053 -0.00133 3.12937 D7 3.05510 0.00007 0.00000 -0.00750 -0.00776 3.04734 D8 -0.98414 -0.00005 0.00000 -0.00905 -0.00871 -0.99285 D9 1.00909 0.00005 0.00000 -0.00071 -0.00147 1.00763 D10 2.96976 -0.00015 0.00000 0.00204 0.00201 2.97176 D11 0.96921 -0.00014 0.00000 0.00313 0.00309 0.97230 D12 -1.20465 -0.00022 0.00000 -0.00002 -0.00010 -1.20475 D13 1.16772 0.00014 0.00000 0.01187 0.01188 1.17960 D14 -0.83284 0.00014 0.00000 0.01296 0.01297 -0.81987 D15 -3.00669 0.00006 0.00000 0.00982 0.00978 -2.99691 D16 -1.52408 -0.00002 0.00000 -0.01979 -0.01980 -1.54387 D17 2.75856 -0.00002 0.00000 -0.01871 -0.01871 2.73984 D18 0.58470 -0.00010 0.00000 -0.02185 -0.02190 0.56280 D19 1.15478 0.00019 0.00000 -0.00145 -0.00162 1.15316 D20 -1.73400 0.00014 0.00000 -0.00707 -0.00719 -1.74120 D21 3.00026 0.00005 0.00000 -0.01213 -0.01222 2.98805 D22 0.11148 0.00000 0.00000 -0.01776 -0.01778 0.09370 D23 -0.60421 0.00023 0.00000 0.02013 0.02016 -0.58406 D24 2.79019 0.00017 0.00000 0.01450 0.01459 2.80478 D25 3.12010 0.00004 0.00000 -0.00589 -0.00636 3.11374 D26 -0.91699 -0.00008 0.00000 -0.00954 -0.00949 -0.92649 D27 1.13183 0.00030 0.00000 -0.02043 -0.01951 1.11232 D28 -1.11626 0.00019 0.00000 -0.00817 -0.00851 -1.12477 D29 1.12983 0.00006 0.00000 -0.01182 -0.01164 1.11819 D30 -3.10454 0.00045 0.00000 -0.02271 -0.02165 -3.12619 D31 1.00955 -0.00012 0.00000 -0.01053 -0.01089 0.99866 D32 -3.02755 -0.00024 0.00000 -0.01418 -0.01402 -3.04157 D33 -0.97873 0.00014 0.00000 -0.02506 -0.02403 -1.00276 D34 1.21865 -0.00001 0.00000 0.00341 0.00344 1.22209 D35 -2.95701 -0.00001 0.00000 0.00481 0.00481 -2.95220 D36 -0.95914 0.00000 0.00000 0.00582 0.00583 -0.95331 D37 3.00570 0.00014 0.00000 0.00903 0.00903 3.01473 D38 -1.16996 0.00014 0.00000 0.01044 0.01040 -1.15955 D39 0.82791 0.00015 0.00000 0.01144 0.01142 0.83933 D40 -0.51896 0.00000 0.00000 -0.02320 -0.02312 -0.54209 D41 1.58857 0.00000 0.00000 -0.02179 -0.02176 1.56682 D42 -2.69675 0.00001 0.00000 -0.02079 -0.02074 -2.71748 D43 1.75301 0.00006 0.00000 -0.00933 -0.00912 1.74389 D44 -1.15044 0.00013 0.00000 0.00096 0.00123 -1.14921 D45 -0.07121 -0.00020 0.00000 -0.02314 -0.02313 -0.09434 D46 -2.97466 -0.00013 0.00000 -0.01285 -0.01278 -2.98744 D47 -2.81885 -0.00006 0.00000 0.01078 0.01067 -2.80818 D48 0.56088 0.00001 0.00000 0.02106 0.02102 0.58190 D49 -0.01476 -0.00003 0.00000 0.01113 0.01114 -0.00362 D50 -1.74005 -0.00043 0.00000 -0.03257 -0.03237 -1.77241 D51 1.88669 0.00032 0.00000 0.03828 0.03849 1.92519 D52 1.79418 -0.00005 0.00000 -0.02949 -0.02979 1.76438 D53 0.06889 -0.00045 0.00000 -0.07320 -0.07330 -0.00441 D54 -2.58755 0.00030 0.00000 -0.00235 -0.00244 -2.58999 D55 -1.93997 0.00031 0.00000 0.01612 0.01565 -1.92432 D56 2.61793 -0.00009 0.00000 -0.02758 -0.02786 2.59008 D57 -0.03851 0.00066 0.00000 0.04327 0.04300 0.00449 D58 -2.23484 0.00075 0.00000 0.08719 0.08749 -2.14734 D59 2.37202 0.00072 0.00000 0.11448 0.11401 2.48603 D60 -0.24306 0.00046 0.00000 0.06973 0.06986 -0.17320 D61 2.25240 -0.00129 0.00000 -0.10684 -0.10752 2.14489 D62 0.30232 -0.00137 0.00000 -0.13531 -0.13591 0.16641 D63 -2.41199 -0.00057 0.00000 -0.07300 -0.07347 -2.48545 D64 -0.45033 0.00108 0.00000 0.17802 0.17841 -0.27192 D65 -2.52192 0.00051 0.00000 0.17163 0.17228 -2.34963 D66 1.63934 0.00022 0.00000 0.17135 0.17075 1.81009 D67 0.42794 -0.00056 0.00000 -0.15326 -0.15350 0.27443 D68 2.49235 0.00030 0.00000 -0.13697 -0.13773 2.35462 D69 -1.66157 0.00049 0.00000 -0.14574 -0.14505 -1.80662 D70 -0.03626 0.00008 0.00000 0.02241 0.02241 -0.01385 D71 -2.13416 0.00011 0.00000 0.02273 0.02275 -2.11141 D72 2.13311 0.00006 0.00000 0.02019 0.02020 2.15331 D73 2.05926 -0.00002 0.00000 0.02118 0.02116 2.08042 D74 -0.03864 0.00001 0.00000 0.02150 0.02150 -0.01714 D75 -2.05456 -0.00004 0.00000 0.01896 0.01895 -2.03561 D76 -2.20244 -0.00005 0.00000 0.01852 0.01850 -2.18393 D77 1.98284 -0.00002 0.00000 0.01884 0.01885 2.00169 D78 -0.03307 -0.00008 0.00000 0.01630 0.01629 -0.01678 D79 0.01688 -0.00016 0.00000 -0.02032 -0.02031 -0.00343 D80 2.90658 -0.00010 0.00000 -0.01471 -0.01476 2.89181 D81 -2.88732 -0.00008 0.00000 -0.01003 -0.00996 -2.89728 D82 0.00237 -0.00002 0.00000 -0.00442 -0.00441 -0.00204 Item Value Threshold Converged? Maximum Force 0.003188 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.305760 0.001800 NO RMS Displacement 0.046697 0.001200 NO Predicted change in Energy=-6.783350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103502 1.366264 0.356077 2 6 0 1.107911 -1.366151 0.357903 3 6 0 -0.715724 0.688840 -0.877199 4 1 0 -0.380822 1.338202 -1.673703 5 6 0 -0.715110 -0.695145 -0.872498 6 1 0 -0.383076 -1.349409 -1.666182 7 1 0 0.973950 -2.444948 0.307023 8 1 0 0.963794 2.444107 0.302053 9 8 0 -1.788600 -1.144632 -0.104658 10 8 0 -1.783907 1.145544 -0.109249 11 6 0 2.117411 0.779523 -0.603315 12 1 0 3.111749 1.135400 -0.303281 13 1 0 1.959277 1.177679 -1.613621 14 6 0 2.112540 -0.777406 -0.610450 15 1 0 3.109233 -1.142790 -0.330889 16 1 0 1.934973 -1.165544 -1.621611 17 6 0 0.785669 -0.704834 1.529481 18 1 0 0.323557 -1.245223 2.350787 19 6 0 0.781399 0.706069 1.527671 20 1 0 0.314211 1.245351 2.346883 21 6 0 -2.578687 0.001477 0.177289 22 1 0 -2.860423 0.006331 1.234514 23 1 0 -3.478218 0.000767 -0.463163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732419 0.000000 3 C 2.299882 3.012326 0.000000 4 H 2.514759 3.695575 1.080856 0.000000 5 C 3.011005 2.299465 1.383993 2.210923 0.000000 6 H 3.697882 2.514009 2.210794 2.687623 1.080853 7 H 3.813729 1.088273 3.752067 4.480057 2.702961 8 H 1.088201 3.813391 2.700440 2.633369 3.748759 9 O 3.857607 2.941565 2.260421 3.257025 1.394273 10 O 2.932980 3.858685 1.392602 2.110280 2.261197 11 C 1.514169 2.558700 2.847786 2.774711 3.204727 12 H 2.126290 3.272658 3.895940 3.757292 4.280158 13 H 2.155835 3.329084 2.817252 2.346368 3.347997 14 C 2.558838 1.514466 3.196890 3.438482 2.840957 15 H 3.284849 2.128290 4.275935 4.487645 3.888358 16 H 3.318531 2.154705 3.319501 3.410919 2.793812 17 C 2.401529 1.383392 3.160477 3.974304 2.832302 18 H 3.377432 2.145092 3.903921 4.833917 3.430886 19 C 1.382837 2.401887 2.832856 3.463978 3.156541 20 H 2.144973 3.377269 3.430040 4.081275 3.897363 21 C 3.931047 3.936246 2.248343 3.169166 2.249501 22 H 4.281796 4.289502 3.086242 4.047225 3.087707 23 H 4.850556 4.855429 2.876846 3.584411 2.878648 6 7 8 9 10 6 H 0.000000 7 H 2.633489 0.000000 8 H 4.480935 4.889068 0.000000 9 O 2.110874 3.080906 4.540940 0.000000 10 O 3.257477 4.546503 3.066805 2.290185 0.000000 11 C 3.451735 3.540259 2.218414 4.382688 3.949474 12 H 4.499510 4.214446 2.587055 5.408458 4.899510 13 H 3.446093 4.217010 2.502924 4.660116 4.034302 14 C 2.769451 2.217846 3.539834 3.950895 4.373926 15 H 3.744586 2.581082 4.227216 4.903056 5.406331 16 H 2.325757 2.506007 4.203957 4.020769 4.632325 17 C 3.463193 2.134912 3.384396 3.080697 3.565397 18 H 4.079979 2.457504 4.268298 3.240453 4.026033 19 C 3.972618 3.384666 2.134522 3.562932 3.074644 20 H 4.829460 4.267856 2.457703 4.017945 3.231817 21 C 3.169225 4.315444 4.304786 1.420316 1.422206 22 H 4.048372 4.644505 4.629997 2.065648 2.064556 23 H 3.584709 5.137753 5.127079 2.072505 2.075201 11 12 13 14 15 11 C 0.000000 12 H 1.097897 0.000000 13 H 1.097385 1.745558 0.000000 14 C 1.556953 2.179817 2.202771 0.000000 15 H 2.180187 2.278359 2.890048 1.097751 0.000000 16 H 2.203066 2.901232 2.343364 1.097556 1.745098 17 C 2.919875 3.486564 3.847116 2.518959 3.008610 18 H 4.005524 4.526086 4.925705 3.491165 3.868058 19 C 2.516232 2.994535 3.387850 2.923045 3.505901 20 H 3.488866 3.855084 4.289104 4.008909 4.548168 21 C 4.823695 5.822182 5.018359 4.820249 5.824091 22 H 5.362301 6.269486 5.719567 5.361762 6.277561 23 H 5.651298 6.688843 5.681112 5.646576 6.687282 16 17 18 19 20 16 H 0.000000 17 C 3.385637 0.000000 18 H 4.287536 1.086329 0.000000 19 C 3.840788 1.410911 2.166721 0.000000 20 H 4.918154 2.166481 2.490595 1.086369 0.000000 21 C 4.997111 3.694076 3.834238 3.689195 3.824032 22 H 5.703207 3.726493 3.598636 3.720006 3.584807 23 H 5.657290 4.759122 4.891248 4.754493 4.881380 21 22 23 21 C 0.000000 22 H 1.094131 0.000000 23 H 1.104235 1.806601 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 1.100526 1.366289 0.285073 2 6 0 1.104683 -1.366125 0.288064 3 6 0 -0.755026 0.688512 -0.892637 4 1 0 -0.444147 1.337456 -1.699157 5 6 0 -0.754425 -0.695471 -0.887299 6 1 0 -0.446473 -1.350151 -1.690295 7 1 0 0.969133 -2.444930 0.241746 8 1 0 0.959377 2.444123 0.234761 9 8 0 -1.804399 -1.144461 -0.087323 10 8 0 -1.799591 1.145712 -0.093141 11 6 0 2.085071 0.778968 -0.704085 12 1 0 3.088019 1.134862 -0.434245 13 1 0 1.896683 1.176668 -1.709370 14 6 0 2.079814 -0.777963 -0.710331 15 1 0 3.084420 -1.143341 -0.460684 16 1 0 1.871889 -1.166556 -1.715513 17 6 0 0.817879 -0.704216 1.468485 18 1 0 0.380604 -1.244159 2.303568 19 6 0 0.813713 0.706687 1.466133 20 1 0 0.371422 1.246414 2.298763 21 6 0 -2.585526 0.001880 0.217702 22 1 0 -2.835354 0.007268 1.282916 23 1 0 -3.503903 0.000981 -0.395420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521790 0.9980385 0.9267476 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9781862071 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.011810 0.001174 0.004620 Ang= 1.46 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. 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) = -500.508368245 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.000018943 0.000032653 0.000019084 2 6 -0.000045302 0.000149585 0.000235902 3 6 0.000000141 -0.000320938 0.000187238 4 1 0.000041175 -0.000029294 0.000020521 5 6 -0.001449832 0.000343419 0.000236110 6 1 0.000022334 0.000020418 0.000020867 7 1 -0.000056914 0.000009618 0.000036299 8 1 0.000020896 0.000017477 0.000042634 9 8 0.001578844 -0.000155531 0.000153517 10 8 0.000127413 -0.000517345 0.000086371 11 6 0.000126468 0.000034141 0.000012081 12 1 -0.000005913 0.000013397 -0.000075455 13 1 -0.000054580 0.000016839 -0.000010116 14 6 -0.000097811 -0.000072087 0.000011145 15 1 0.000011090 -0.000009543 0.000033409 16 1 0.000046090 -0.000007873 -0.000014855 17 6 0.000029791 -0.000049682 -0.000350806 18 1 -0.000007446 0.000003328 0.000011517 19 6 -0.000102738 -0.000072846 0.000101553 20 1 0.000006442 -0.000009084 -0.000002302 21 6 0.000121242 0.000606559 -0.000858980 22 1 0.000076199 -0.000158234 -0.000080971 23 1 -0.000406533 0.000155021 0.000185236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578844 RMS 0.000316654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001096304 RMS 0.000140624 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 --- -0.03895 0.00029 0.00170 0.00307 0.00454 Eigenvalues --- 0.01336 0.01434 0.01493 0.01592 0.02275 Eigenvalues --- 0.02374 0.02509 0.02790 0.03173 0.03490 Eigenvalues --- 0.03558 0.03985 0.04262 0.04616 0.05129 Eigenvalues --- 0.05132 0.05421 0.07103 0.07155 0.07366 Eigenvalues --- 0.07441 0.07823 0.08406 0.09132 0.09385 Eigenvalues --- 0.09487 0.09973 0.10478 0.10869 0.11675 Eigenvalues --- 0.11713 0.12582 0.14477 0.18510 0.18933 Eigenvalues --- 0.23133 0.25298 0.25716 0.25735 0.28473 Eigenvalues --- 0.29206 0.29737 0.30244 0.31294 0.31683 Eigenvalues --- 0.31855 0.32533 0.33686 0.35081 0.35083 Eigenvalues --- 0.35789 0.35866 0.37197 0.38571 0.38886 Eigenvalues --- 0.41345 0.41459 0.43672 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56543 0.55945 -0.17381 0.17255 0.15618 D63 R10 D23 D48 D18 1 -0.15439 -0.12426 0.11861 -0.11717 -0.11313 RFO step: Lambda0=6.321230880D-07 Lambda=-2.73274285D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00671030 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34615 0.00001 0.00000 -0.00221 -0.00221 4.34393 R2 2.05640 0.00001 0.00000 0.00011 0.00011 2.05651 R3 2.86136 0.00002 0.00000 0.00021 0.00021 2.86157 R4 2.61318 0.00005 0.00000 0.00043 0.00043 2.61362 R5 4.34536 -0.00003 0.00000 -0.00394 -0.00394 4.34142 R6 2.05654 0.00000 0.00000 -0.00004 -0.00004 2.05650 R7 2.86193 -0.00003 0.00000 0.00001 0.00001 2.86194 R8 2.61423 -0.00029 0.00000 -0.00044 -0.00044 2.61379 R9 2.04252 -0.00002 0.00000 -0.00002 -0.00002 2.04251 R10 2.61537 -0.00037 0.00000 -0.00037 -0.00038 2.61499 R11 2.63164 -0.00039 0.00000 -0.00045 -0.00045 2.63119 R12 2.04252 -0.00002 0.00000 0.00013 0.00013 2.04265 R13 2.63480 -0.00110 0.00000 -0.00315 -0.00315 2.63164 R14 2.68401 0.00028 0.00000 0.00200 0.00200 2.68601 R15 2.68758 -0.00048 0.00000 -0.00275 -0.00274 2.68484 R16 2.07473 -0.00002 0.00000 -0.00013 -0.00013 2.07459 R17 2.07376 0.00002 0.00000 0.00029 0.00029 2.07405 R18 2.94222 0.00002 0.00000 0.00027 0.00027 2.94248 R19 2.07445 0.00002 0.00000 0.00013 0.00013 2.07458 R20 2.07408 0.00001 0.00000 -0.00017 -0.00017 2.07391 R21 2.05287 0.00001 0.00000 0.00003 0.00003 2.05290 R22 2.66623 -0.00008 0.00000 -0.00049 -0.00049 2.66575 R23 2.05294 -0.00001 0.00000 -0.00006 -0.00006 2.05288 R24 2.06761 -0.00010 0.00000 -0.00039 -0.00039 2.06722 R25 2.08670 0.00022 0.00000 0.00083 0.00083 2.08753 A1 1.73510 0.00005 0.00000 0.00125 0.00125 1.73636 A2 1.64664 0.00002 0.00000 -0.00279 -0.00280 1.64384 A3 1.70061 -0.00009 0.00000 -0.00102 -0.00101 1.69960 A4 2.02453 -0.00002 0.00000 -0.00049 -0.00047 2.02405 A5 2.07720 -0.00001 0.00000 -0.00053 -0.00053 2.07666 A6 2.10341 0.00004 0.00000 0.00211 0.00210 2.10551 A7 1.73824 -0.00002 0.00000 -0.00110 -0.00110 1.73713 A8 1.64119 0.00005 0.00000 0.00438 0.00437 1.64557 A9 1.70014 -0.00004 0.00000 0.00026 0.00027 1.70042 A10 2.02320 -0.00002 0.00000 0.00076 0.00078 2.02397 A11 2.07693 -0.00002 0.00000 -0.00029 -0.00029 2.07664 A12 2.10620 0.00005 0.00000 -0.00194 -0.00196 2.10424 A13 1.54390 0.00000 0.00000 -0.00073 -0.00072 1.54318 A14 1.86750 0.00007 0.00000 0.00069 0.00068 1.86819 A15 1.78691 -0.00012 0.00000 0.00135 0.00136 1.78827 A16 2.21824 0.00001 0.00000 0.00021 0.00021 2.21845 A17 2.03422 0.00003 0.00000 0.00078 0.00078 2.03500 A18 1.90330 -0.00003 0.00000 -0.00152 -0.00153 1.90178 A19 1.86918 -0.00003 0.00000 -0.00037 -0.00037 1.86881 A20 1.54353 0.00004 0.00000 0.00159 0.00160 1.54512 A21 1.79430 -0.00031 0.00000 -0.00553 -0.00553 1.78878 A22 2.21800 -0.00004 0.00000 -0.00095 -0.00096 2.21705 A23 1.90065 0.00025 0.00000 0.00133 0.00132 1.90197 A24 2.03283 -0.00008 0.00000 0.00165 0.00165 2.03448 A25 1.85196 -0.00015 0.00000 -0.00248 -0.00252 1.84944 A26 1.85036 -0.00006 0.00000 -0.00043 -0.00046 1.84990 A27 1.88356 0.00004 0.00000 0.00198 0.00199 1.88556 A28 1.92436 0.00001 0.00000 -0.00136 -0.00135 1.92301 A29 1.96959 -0.00009 0.00000 -0.00051 -0.00056 1.96903 A30 1.83848 -0.00002 0.00000 -0.00055 -0.00055 1.83792 A31 1.90522 0.00003 0.00000 0.00035 0.00037 1.90559 A32 1.93708 0.00003 0.00000 0.00017 0.00018 1.93726 A33 1.96913 0.00001 0.00000 0.00016 0.00011 1.96925 A34 1.88605 0.00000 0.00000 -0.00138 -0.00137 1.88468 A35 1.92226 0.00000 0.00000 0.00106 0.00108 1.92334 A36 1.90587 0.00000 0.00000 -0.00020 -0.00018 1.90569 A37 1.93731 -0.00001 0.00000 -0.00018 -0.00016 1.93715 A38 1.83776 0.00000 0.00000 0.00050 0.00049 1.83825 A39 2.09621 -0.00002 0.00000 0.00051 0.00051 2.09672 A40 2.06878 0.00007 0.00000 -0.00015 -0.00016 2.06862 A41 2.09108 -0.00004 0.00000 -0.00014 -0.00014 2.09094 A42 2.06894 -0.00006 0.00000 -0.00002 -0.00003 2.06892 A43 2.09678 0.00004 0.00000 -0.00027 -0.00026 2.09651 A44 2.09063 0.00002 0.00000 0.00023 0.00023 2.09087 A45 1.87367 -0.00009 0.00000 -0.00091 -0.00093 1.87274 A46 1.91626 -0.00025 0.00000 -0.00356 -0.00355 1.91271 A47 1.91506 0.00038 0.00000 0.00339 0.00340 1.91845 A48 1.91241 -0.00003 0.00000 0.00063 0.00064 1.91305 A49 1.91655 0.00016 0.00000 0.00192 0.00192 1.91846 A50 1.92909 -0.00017 0.00000 -0.00145 -0.00145 1.92763 D1 0.93265 0.00001 0.00000 -0.00327 -0.00327 0.92938 D2 -3.10754 0.00004 0.00000 -0.00317 -0.00317 -3.11071 D3 -1.10706 -0.00002 0.00000 -0.00401 -0.00402 -1.11108 D4 -1.11410 0.00002 0.00000 -0.00236 -0.00237 -1.11647 D5 1.12890 0.00005 0.00000 -0.00225 -0.00227 1.12663 D6 3.12937 -0.00001 0.00000 -0.00310 -0.00311 3.12626 D7 3.04734 -0.00001 0.00000 -0.00379 -0.00379 3.04355 D8 -0.99285 0.00002 0.00000 -0.00368 -0.00369 -0.99654 D9 1.00763 -0.00004 0.00000 -0.00453 -0.00453 1.00309 D10 2.97176 0.00004 0.00000 -0.01183 -0.01183 2.95994 D11 0.97230 0.00004 0.00000 -0.01156 -0.01156 0.96073 D12 -1.20475 0.00006 0.00000 -0.01036 -0.01036 -1.21510 D13 1.17960 -0.00002 0.00000 -0.01171 -0.01171 1.16789 D14 -0.81987 -0.00002 0.00000 -0.01144 -0.01144 -0.83131 D15 -2.99691 -0.00001 0.00000 -0.01024 -0.01024 -3.00715 D16 -1.54387 -0.00004 0.00000 -0.01434 -0.01434 -1.55821 D17 2.73984 -0.00004 0.00000 -0.01407 -0.01407 2.72577 D18 0.56280 -0.00003 0.00000 -0.01287 -0.01287 0.54994 D19 1.15316 -0.00002 0.00000 -0.00178 -0.00178 1.15138 D20 -1.74120 -0.00001 0.00000 -0.00152 -0.00153 -1.74272 D21 2.98805 -0.00002 0.00000 -0.00107 -0.00106 2.98698 D22 0.09370 -0.00001 0.00000 -0.00082 -0.00081 0.09288 D23 -0.58406 0.00000 0.00000 0.00167 0.00168 -0.58237 D24 2.80478 0.00001 0.00000 0.00192 0.00193 2.80671 D25 3.11374 0.00001 0.00000 -0.00377 -0.00377 3.10997 D26 -0.92649 -0.00002 0.00000 -0.00427 -0.00427 -0.93076 D27 1.11232 -0.00012 0.00000 -0.00266 -0.00265 1.10966 D28 -1.12477 0.00000 0.00000 -0.00218 -0.00216 -1.12693 D29 1.11819 -0.00003 0.00000 -0.00268 -0.00267 1.11552 D30 -3.12619 -0.00013 0.00000 -0.00107 -0.00105 -3.12724 D31 0.99866 0.00005 0.00000 -0.00326 -0.00325 0.99541 D32 -3.04157 0.00002 0.00000 -0.00376 -0.00376 -3.04533 D33 -1.00276 -0.00008 0.00000 -0.00215 -0.00214 -1.00491 D34 1.22209 -0.00001 0.00000 -0.01131 -0.01131 1.21077 D35 -2.95220 0.00000 0.00000 -0.01240 -0.01240 -2.96460 D36 -0.95331 -0.00001 0.00000 -0.01201 -0.01201 -0.96532 D37 3.01473 -0.00001 0.00000 -0.01016 -0.01016 3.00457 D38 -1.15955 0.00000 0.00000 -0.01125 -0.01125 -1.17081 D39 0.83933 -0.00001 0.00000 -0.01086 -0.01086 0.82847 D40 -0.54209 0.00000 0.00000 -0.01396 -0.01396 -0.55605 D41 1.56682 0.00001 0.00000 -0.01505 -0.01506 1.55176 D42 -2.71748 0.00000 0.00000 -0.01467 -0.01466 -2.73215 D43 1.74389 -0.00004 0.00000 -0.00101 -0.00101 1.74288 D44 -1.14921 -0.00005 0.00000 -0.00197 -0.00197 -1.15118 D45 -0.09434 0.00001 0.00000 0.00021 0.00021 -0.09413 D46 -2.98744 0.00001 0.00000 -0.00075 -0.00075 -2.98819 D47 -2.80818 0.00000 0.00000 0.00390 0.00389 -2.80429 D48 0.58190 -0.00001 0.00000 0.00294 0.00293 0.58483 D49 -0.00362 -0.00001 0.00000 0.00427 0.00427 0.00064 D50 -1.77241 -0.00002 0.00000 0.00288 0.00289 -1.76953 D51 1.92519 -0.00027 0.00000 -0.00167 -0.00167 1.92351 D52 1.76438 0.00006 0.00000 0.00397 0.00396 1.76835 D53 -0.00441 0.00005 0.00000 0.00259 0.00258 -0.00182 D54 -2.58999 -0.00020 0.00000 -0.00197 -0.00198 -2.59197 D55 -1.92432 0.00010 0.00000 0.00307 0.00306 -1.92125 D56 2.59008 0.00009 0.00000 0.00169 0.00168 2.59176 D57 0.00449 -0.00016 0.00000 -0.00287 -0.00288 0.00161 D58 -2.14734 -0.00008 0.00000 -0.00630 -0.00630 -2.15364 D59 2.48603 -0.00003 0.00000 -0.00637 -0.00638 2.47965 D60 -0.17320 -0.00006 0.00000 -0.00548 -0.00548 -0.17869 D61 2.14489 0.00018 0.00000 0.00713 0.00712 2.15201 D62 0.16641 0.00026 0.00000 0.00963 0.00962 0.17604 D63 -2.48545 0.00003 0.00000 0.00654 0.00653 -2.47893 D64 -0.27192 -0.00028 0.00000 -0.01293 -0.01293 -0.28485 D65 -2.34963 -0.00005 0.00000 -0.01118 -0.01118 -2.36081 D66 1.81009 0.00007 0.00000 -0.00927 -0.00927 1.80082 D67 0.27443 0.00018 0.00000 0.01144 0.01144 0.28588 D68 2.35462 -0.00019 0.00000 0.00700 0.00700 2.36162 D69 -1.80662 -0.00032 0.00000 0.00683 0.00683 -1.79978 D70 -0.01385 0.00001 0.00000 0.01758 0.01757 0.00373 D71 -2.11141 0.00000 0.00000 0.01935 0.01936 -2.09205 D72 2.15331 0.00001 0.00000 0.01897 0.01896 2.17227 D73 2.08042 0.00002 0.00000 0.01999 0.01998 2.10041 D74 -0.01714 0.00002 0.00000 0.02177 0.02177 0.00462 D75 -2.03561 0.00003 0.00000 0.02138 0.02137 -2.01424 D76 -2.18393 0.00004 0.00000 0.01963 0.01963 -2.16430 D77 2.00169 0.00003 0.00000 0.02141 0.02141 2.02310 D78 -0.01678 0.00004 0.00000 0.02102 0.02102 0.00424 D79 -0.00343 0.00000 0.00000 0.00299 0.00299 -0.00044 D80 2.89181 0.00000 0.00000 0.00267 0.00267 2.89449 D81 -2.89728 -0.00001 0.00000 0.00194 0.00194 -2.89534 D82 -0.00204 -0.00001 0.00000 0.00162 0.00162 -0.00042 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.035019 0.001800 NO RMS Displacement 0.006714 0.001200 NO Predicted change in Energy=-1.345804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106257 1.365853 0.356688 2 6 0 1.104567 -1.366075 0.356411 3 6 0 -0.715615 0.692162 -0.872538 4 1 0 -0.382797 1.344462 -1.667502 5 6 0 -0.715359 -0.691630 -0.872793 6 1 0 -0.383375 -1.342350 -1.669502 7 1 0 0.967506 -2.444411 0.304438 8 1 0 0.969060 2.444165 0.304448 9 8 0 -1.783559 -1.144783 -0.102757 10 8 0 -1.782624 1.144299 -0.100696 11 6 0 2.114235 0.778125 -0.608505 12 1 0 3.110299 1.139909 -0.321812 13 1 0 1.943556 1.169996 -1.619394 14 6 0 2.115340 -0.778970 -0.606538 15 1 0 3.110536 -1.138709 -0.314341 16 1 0 1.949505 -1.173488 -1.617126 17 6 0 0.783519 -0.705391 1.528400 18 1 0 0.319550 -1.245060 2.349155 19 6 0 0.784165 0.705262 1.528333 20 1 0 0.320331 1.245359 2.348872 21 6 0 -2.578504 0.000219 0.175344 22 1 0 -2.866487 -0.000730 1.230684 23 1 0 -3.475495 0.001260 -0.469412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731928 0.000000 3 C 2.298711 3.009936 0.000000 4 H 2.512983 3.695333 1.080847 0.000000 5 C 3.010506 2.297378 1.383792 2.210844 0.000000 6 H 3.695783 2.513734 2.210153 2.686813 1.080924 7 H 3.813148 1.088254 3.749168 4.479668 2.700028 8 H 1.088260 3.813003 2.700545 2.631626 3.749184 9 O 3.855570 2.932759 2.259963 3.256824 1.392606 10 O 2.933243 3.853153 1.392363 2.110560 2.259607 11 C 1.514279 2.558922 2.843441 2.770809 3.199474 12 H 2.127815 3.280686 3.891194 3.748925 4.277122 13 H 2.155071 3.322553 2.803090 2.333382 3.330600 14 C 2.558577 1.514472 3.201452 3.446055 2.844535 15 H 3.277231 2.127326 4.278213 4.494503 3.892200 16 H 3.324946 2.155425 3.337354 3.432528 2.808509 17 C 2.401482 1.383161 3.156748 3.971899 2.830645 18 H 3.377232 2.145210 3.899193 4.830367 3.429034 19 C 1.383067 2.401353 2.830847 3.461754 3.156784 20 H 2.144993 3.377057 3.428804 4.078661 3.899193 21 C 3.933866 3.932500 2.246597 3.166102 2.246899 22 H 4.291166 4.289264 3.087052 4.046942 3.086957 23 H 4.851495 4.850624 2.873463 3.578322 2.874223 6 7 8 9 10 6 H 0.000000 7 H 2.633602 0.000000 8 H 4.479203 4.888577 0.000000 9 O 2.110506 3.069723 4.541286 0.000000 10 O 3.256144 4.539404 3.070107 2.289083 0.000000 11 C 3.443863 3.540225 2.218243 4.375632 3.946830 12 H 4.492620 4.222689 2.584219 5.405335 4.897918 13 H 3.424763 4.209244 2.504859 4.642174 4.023869 14 C 2.773242 2.218354 3.540120 3.948295 4.375953 15 H 3.753045 2.584632 4.219693 4.898670 5.403775 16 H 2.339570 2.504391 4.212023 4.028635 4.647632 17 C 3.463227 2.134509 3.384108 3.073049 3.558145 18 H 4.080831 2.457471 4.267677 3.231873 4.016210 19 C 3.972659 3.384077 2.134447 3.560384 3.071628 20 H 4.831022 4.267663 2.457164 4.018659 3.230018 21 C 3.166156 4.308952 4.309844 1.421376 1.420754 22 H 4.046835 4.639937 4.641858 2.063893 2.063594 23 H 3.578646 5.130342 5.130372 2.076174 2.075645 11 12 13 14 15 11 C 0.000000 12 H 1.097826 0.000000 13 H 1.097538 1.745254 0.000000 14 C 1.557096 2.180162 2.203146 0.000000 15 H 2.180229 2.278630 2.897434 1.097818 0.000000 16 H 2.203009 2.894320 2.343493 1.097468 1.745409 17 C 2.921983 3.498902 3.843353 2.517364 2.999744 18 H 4.007733 4.539870 4.921307 3.489731 3.859420 19 C 2.518029 3.003806 3.386495 2.921069 3.493949 20 H 3.490341 3.863625 4.288085 4.006796 4.534504 21 C 4.820929 5.823103 5.003847 4.821893 5.822553 22 H 5.366267 6.279591 5.712272 5.366530 6.277491 23 H 5.645171 6.685131 5.661671 5.646680 6.685759 16 17 18 19 20 16 H 0.000000 17 C 3.387178 0.000000 18 H 4.288737 1.086347 0.000000 19 C 3.844689 1.410653 2.166419 0.000000 20 H 4.922822 2.166366 2.490418 1.086338 0.000000 21 C 5.009332 3.692133 3.830782 3.692588 3.831167 22 H 5.716569 3.729306 3.598634 3.730185 3.599846 23 H 5.668148 4.757080 4.888763 4.757238 4.888640 21 22 23 21 C 0.000000 22 H 1.093927 0.000000 23 H 1.104674 1.805885 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 1.102344 1.365996 0.286037 2 6 0 1.100655 -1.365932 0.286426 3 6 0 -0.754629 0.692034 -0.889336 4 1 0 -0.445158 1.344153 -1.693823 5 6 0 -0.754376 -0.691758 -0.889285 6 1 0 -0.445786 -1.342660 -1.695199 7 1 0 0.962140 -2.444280 0.238719 8 1 0 0.963678 2.444297 0.237580 9 8 0 -1.799643 -1.144734 -0.088297 10 8 0 -1.798655 1.144349 -0.086781 11 6 0 2.081723 0.778046 -0.708033 12 1 0 3.085728 1.139892 -0.450618 13 1 0 1.881609 1.169690 -1.713598 14 6 0 2.082889 -0.779048 -0.705747 15 1 0 3.086191 -1.138725 -0.442642 16 1 0 1.887629 -1.173794 -1.710976 17 6 0 0.813951 -0.704982 1.467137 18 1 0 0.374138 -1.244464 2.301207 19 6 0 0.814590 0.705671 1.466733 20 1 0 0.374902 1.245954 2.300339 21 6 0 -2.586136 0.000334 0.212631 22 1 0 -2.843192 -0.000376 1.275926 23 1 0 -3.501564 0.001232 -0.405669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536314 0.9991036 0.9275568 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2031899884 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000405 0.000192 0.000005 Ang= -0.05 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. 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) = -500.508381904 A.U. after 10 cycles NFock= 10 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 -0.000063746 0.000039566 0.000005365 2 6 0.000064317 0.000029060 0.000041142 3 6 0.000052640 -0.000062422 -0.000006458 4 1 -0.000012384 -0.000028465 -0.000036594 5 6 -0.000003717 -0.000013823 -0.000231744 6 1 0.000023856 -0.000000225 0.000010697 7 1 -0.000008520 -0.000000397 0.000001133 8 1 0.000027268 0.000003058 0.000024593 9 8 0.000014394 0.000187328 0.000134467 10 8 0.000030086 0.000129441 0.000106816 11 6 0.000031508 -0.000011101 -0.000008971 12 1 -0.000010897 0.000012020 0.000008304 13 1 0.000005044 -0.000008016 0.000011997 14 6 -0.000056000 -0.000033102 -0.000000995 15 1 -0.000001486 -0.000002476 -0.000014554 16 1 -0.000012021 -0.000002871 -0.000007789 17 6 -0.000050458 -0.000028640 -0.000014360 18 1 -0.000030888 0.000008043 -0.000018638 19 6 0.000045105 0.000011333 -0.000005422 20 1 0.000003303 0.000003497 0.000000699 21 6 -0.000048233 -0.000213667 0.000016273 22 1 -0.000023339 0.000012482 0.000009767 23 1 0.000024166 -0.000030622 -0.000025727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231744 RMS 0.000057057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129007 RMS 0.000025925 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 --- -0.03895 0.00028 0.00198 0.00315 0.00440 Eigenvalues --- 0.01336 0.01435 0.01495 0.01593 0.02275 Eigenvalues --- 0.02378 0.02509 0.02791 0.03173 0.03490 Eigenvalues --- 0.03559 0.03985 0.04262 0.04620 0.05129 Eigenvalues --- 0.05132 0.05421 0.07105 0.07153 0.07366 Eigenvalues --- 0.07440 0.07825 0.08406 0.09132 0.09390 Eigenvalues --- 0.09502 0.09982 0.10478 0.10874 0.11675 Eigenvalues --- 0.11714 0.12580 0.14479 0.18509 0.18932 Eigenvalues --- 0.23126 0.25299 0.25710 0.25732 0.28473 Eigenvalues --- 0.29174 0.29736 0.30244 0.31294 0.31683 Eigenvalues --- 0.31853 0.32535 0.33688 0.35081 0.35083 Eigenvalues --- 0.35789 0.35866 0.37192 0.38571 0.38886 Eigenvalues --- 0.41345 0.41456 0.43672 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56699 -0.55777 0.17432 -0.17218 -0.15630 D63 R10 D23 D48 D18 1 0.15372 0.12416 -0.11938 0.11631 0.11425 RFO step: Lambda0=9.805584070D-09 Lambda=-5.09298300D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00822626 RMS(Int)= 0.00005183 Iteration 2 RMS(Cart)= 0.00006897 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34393 0.00001 0.00000 0.00520 0.00520 4.34913 R2 2.05651 0.00000 0.00000 0.00002 0.00002 2.05653 R3 2.86157 0.00002 0.00000 -0.00015 -0.00015 2.86143 R4 2.61362 -0.00002 0.00000 -0.00034 -0.00034 2.61328 R5 4.34142 -0.00004 0.00000 -0.00822 -0.00822 4.33320 R6 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R7 2.86194 -0.00004 0.00000 0.00003 0.00003 2.86197 R8 2.61379 -0.00001 0.00000 0.00014 0.00014 2.61393 R9 2.04251 0.00001 0.00000 0.00005 0.00005 2.04256 R10 2.61499 -0.00005 0.00000 0.00015 0.00015 2.61513 R11 2.63119 0.00011 0.00000 0.00005 0.00004 2.63123 R12 2.04265 0.00000 0.00000 0.00014 0.00014 2.04279 R13 2.63164 0.00001 0.00000 0.00236 0.00237 2.63401 R14 2.68601 -0.00012 0.00000 -0.00280 -0.00279 2.68322 R15 2.68484 0.00013 0.00000 0.00186 0.00185 2.68669 R16 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 R17 2.07405 -0.00002 0.00000 0.00007 0.00007 2.07411 R18 2.94248 0.00003 0.00000 0.00009 0.00009 2.94257 R19 2.07458 0.00000 0.00000 -0.00002 -0.00002 2.07456 R20 2.07391 0.00001 0.00000 -0.00013 -0.00013 2.07379 R21 2.05290 0.00000 0.00000 -0.00009 -0.00009 2.05281 R22 2.66575 0.00001 0.00000 -0.00001 -0.00001 2.66573 R23 2.05288 0.00000 0.00000 -0.00003 -0.00003 2.05285 R24 2.06722 0.00001 0.00000 -0.00029 -0.00029 2.06693 R25 2.08753 0.00000 0.00000 0.00035 0.00035 2.08788 A1 1.73636 0.00002 0.00000 0.00216 0.00217 1.73853 A2 1.64384 0.00000 0.00000 -0.00216 -0.00216 1.64167 A3 1.69960 -0.00002 0.00000 -0.00314 -0.00314 1.69646 A4 2.02405 0.00001 0.00000 -0.00027 -0.00026 2.02379 A5 2.07666 -0.00001 0.00000 -0.00027 -0.00027 2.07640 A6 2.10551 -0.00001 0.00000 0.00190 0.00188 2.10740 A7 1.73713 0.00000 0.00000 -0.00136 -0.00136 1.73578 A8 1.64557 0.00000 0.00000 0.00292 0.00292 1.64848 A9 1.70042 -0.00001 0.00000 0.00115 0.00116 1.70157 A10 2.02397 0.00000 0.00000 0.00032 0.00033 2.02430 A11 2.07664 -0.00001 0.00000 -0.00011 -0.00011 2.07653 A12 2.10424 0.00002 0.00000 -0.00136 -0.00138 2.10286 A13 1.54318 0.00003 0.00000 -0.00161 -0.00161 1.54157 A14 1.86819 0.00000 0.00000 -0.00163 -0.00164 1.86655 A15 1.78827 -0.00003 0.00000 -0.00102 -0.00100 1.78727 A16 2.21845 -0.00003 0.00000 0.00044 0.00044 2.21889 A17 2.03500 0.00002 0.00000 0.00202 0.00203 2.03703 A18 1.90178 0.00001 0.00000 -0.00007 -0.00009 1.90168 A19 1.86881 0.00002 0.00000 0.00181 0.00179 1.87060 A20 1.54512 0.00000 0.00000 0.00358 0.00358 1.54871 A21 1.78878 -0.00006 0.00000 -0.00435 -0.00432 1.78446 A22 2.21705 0.00002 0.00000 0.00005 0.00005 2.21710 A23 1.90197 -0.00002 0.00000 -0.00152 -0.00154 1.90043 A24 2.03448 0.00002 0.00000 0.00064 0.00065 2.03513 A25 1.84944 0.00008 0.00000 -0.00126 -0.00133 1.84811 A26 1.84990 -0.00004 0.00000 -0.00296 -0.00306 1.84684 A27 1.88556 -0.00001 0.00000 0.00080 0.00081 1.88637 A28 1.92301 0.00000 0.00000 -0.00065 -0.00063 1.92238 A29 1.96903 0.00000 0.00000 -0.00007 -0.00010 1.96893 A30 1.83792 0.00000 0.00000 -0.00044 -0.00045 1.83748 A31 1.90559 0.00001 0.00000 0.00025 0.00026 1.90585 A32 1.93726 0.00000 0.00000 0.00011 0.00012 1.93738 A33 1.96925 0.00000 0.00000 0.00005 0.00001 1.96926 A34 1.88468 0.00000 0.00000 -0.00071 -0.00069 1.88399 A35 1.92334 0.00000 0.00000 0.00038 0.00039 1.92373 A36 1.90569 0.00000 0.00000 0.00006 0.00007 1.90576 A37 1.93715 0.00001 0.00000 -0.00022 -0.00021 1.93693 A38 1.83825 0.00000 0.00000 0.00044 0.00044 1.83869 A39 2.09672 0.00000 0.00000 0.00039 0.00039 2.09711 A40 2.06862 0.00000 0.00000 -0.00054 -0.00054 2.06808 A41 2.09094 0.00000 0.00000 0.00006 0.00006 2.09100 A42 2.06892 0.00000 0.00000 0.00062 0.00061 2.06953 A43 2.09651 -0.00001 0.00000 -0.00062 -0.00062 2.09590 A44 2.09087 0.00000 0.00000 -0.00025 -0.00024 2.09062 A45 1.87274 -0.00003 0.00000 -0.00140 -0.00147 1.87127 A46 1.91271 0.00003 0.00000 0.00177 0.00179 1.91450 A47 1.91845 -0.00003 0.00000 -0.00022 -0.00021 1.91825 A48 1.91305 -0.00001 0.00000 -0.00136 -0.00134 1.91170 A49 1.91846 0.00003 0.00000 0.00024 0.00026 1.91872 A50 1.92763 0.00001 0.00000 0.00090 0.00090 1.92853 D1 0.92938 0.00001 0.00000 -0.00685 -0.00685 0.92252 D2 -3.11071 -0.00001 0.00000 -0.00732 -0.00731 -3.11802 D3 -1.11108 -0.00001 0.00000 -0.00847 -0.00848 -1.11956 D4 -1.11647 0.00000 0.00000 -0.00645 -0.00646 -1.12292 D5 1.12663 -0.00002 0.00000 -0.00692 -0.00692 1.11971 D6 3.12626 -0.00003 0.00000 -0.00806 -0.00808 3.11818 D7 3.04355 0.00001 0.00000 -0.00745 -0.00745 3.03611 D8 -0.99654 -0.00001 0.00000 -0.00791 -0.00791 -1.00444 D9 1.00309 -0.00002 0.00000 -0.00906 -0.00907 0.99402 D10 2.95994 0.00001 0.00000 -0.00850 -0.00849 2.95144 D11 0.96073 0.00001 0.00000 -0.00808 -0.00807 0.95266 D12 -1.21510 0.00002 0.00000 -0.00768 -0.00767 -1.22277 D13 1.16789 -0.00002 0.00000 -0.00978 -0.00977 1.15812 D14 -0.83131 -0.00001 0.00000 -0.00935 -0.00936 -0.84067 D15 -3.00715 -0.00001 0.00000 -0.00896 -0.00895 -3.01610 D16 -1.55821 -0.00001 0.00000 -0.01317 -0.01317 -1.57138 D17 2.72577 -0.00001 0.00000 -0.01275 -0.01275 2.71302 D18 0.54994 0.00000 0.00000 -0.01235 -0.01235 0.53759 D19 1.15138 -0.00002 0.00000 -0.00159 -0.00160 1.14978 D20 -1.74272 -0.00001 0.00000 -0.00046 -0.00047 -1.74319 D21 2.98698 0.00000 0.00000 -0.00103 -0.00103 2.98595 D22 0.09288 0.00001 0.00000 0.00010 0.00010 0.09298 D23 -0.58237 0.00000 0.00000 0.00248 0.00249 -0.57988 D24 2.80671 0.00001 0.00000 0.00361 0.00362 2.81033 D25 3.10997 -0.00002 0.00000 -0.00732 -0.00733 3.10264 D26 -0.93076 0.00000 0.00000 -0.00555 -0.00555 -0.93631 D27 1.10966 0.00002 0.00000 -0.00442 -0.00441 1.10525 D28 -1.12693 -0.00003 0.00000 -0.00656 -0.00656 -1.13350 D29 1.11552 -0.00001 0.00000 -0.00479 -0.00478 1.11074 D30 -3.12724 0.00002 0.00000 -0.00366 -0.00364 -3.13088 D31 0.99541 -0.00001 0.00000 -0.00718 -0.00719 0.98821 D32 -3.04533 0.00001 0.00000 -0.00541 -0.00541 -3.05073 D33 -1.00491 0.00003 0.00000 -0.00428 -0.00427 -1.00917 D34 1.21077 0.00001 0.00000 -0.00827 -0.00828 1.20249 D35 -2.96460 0.00000 0.00000 -0.00865 -0.00865 -2.97326 D36 -0.96532 0.00000 0.00000 -0.00831 -0.00831 -0.97363 D37 3.00457 0.00000 0.00000 -0.00824 -0.00824 2.99633 D38 -1.17081 0.00000 0.00000 -0.00861 -0.00862 -1.17942 D39 0.82847 -0.00001 0.00000 -0.00828 -0.00827 0.82020 D40 -0.55605 0.00002 0.00000 -0.01117 -0.01117 -0.56722 D41 1.55176 0.00002 0.00000 -0.01154 -0.01154 1.54022 D42 -2.73215 0.00001 0.00000 -0.01120 -0.01120 -2.74334 D43 1.74288 -0.00001 0.00000 -0.00302 -0.00301 1.73987 D44 -1.15118 -0.00002 0.00000 -0.00262 -0.00261 -1.15379 D45 -0.09413 0.00000 0.00000 -0.00208 -0.00208 -0.09621 D46 -2.98819 0.00000 0.00000 -0.00169 -0.00169 -2.98988 D47 -2.80429 -0.00002 0.00000 0.00084 0.00084 -2.80345 D48 0.58483 -0.00002 0.00000 0.00124 0.00124 0.58607 D49 0.00064 0.00002 0.00000 0.00879 0.00879 0.00944 D50 -1.76953 -0.00001 0.00000 0.00248 0.00248 -1.76704 D51 1.92351 -0.00006 0.00000 0.00397 0.00399 1.92750 D52 1.76835 0.00004 0.00000 0.00548 0.00548 1.77383 D53 -0.00182 0.00002 0.00000 -0.00083 -0.00083 -0.00265 D54 -2.59197 -0.00003 0.00000 0.00066 0.00067 -2.59130 D55 -1.92125 0.00005 0.00000 0.01077 0.01077 -1.91048 D56 2.59176 0.00003 0.00000 0.00446 0.00446 2.59622 D57 0.00161 -0.00002 0.00000 0.00595 0.00596 0.00758 D58 -2.15364 0.00003 0.00000 -0.01504 -0.01501 -2.16865 D59 2.47965 0.00000 0.00000 -0.01318 -0.01317 2.46649 D60 -0.17869 0.00002 0.00000 -0.01737 -0.01736 -0.19605 D61 2.15201 0.00002 0.00000 0.00778 0.00777 2.15977 D62 0.17604 0.00004 0.00000 0.00836 0.00836 0.18440 D63 -2.47893 0.00000 0.00000 0.00979 0.00980 -2.46912 D64 -0.28485 -0.00003 0.00000 -0.01915 -0.01915 -0.30400 D65 -2.36081 -0.00002 0.00000 -0.01769 -0.01768 -2.37850 D66 1.80082 -0.00003 0.00000 -0.01982 -0.01983 1.78099 D67 0.28588 0.00000 0.00000 0.02256 0.02256 0.30844 D68 2.36162 0.00002 0.00000 0.02312 0.02311 2.38474 D69 -1.79978 0.00004 0.00000 0.02352 0.02353 -1.77625 D70 0.00373 -0.00001 0.00000 0.01541 0.01541 0.01914 D71 -2.09205 0.00000 0.00000 0.01622 0.01623 -2.07583 D72 2.17227 0.00000 0.00000 0.01578 0.01577 2.18804 D73 2.10041 -0.00001 0.00000 0.01655 0.01655 2.11695 D74 0.00462 -0.00001 0.00000 0.01737 0.01737 0.02199 D75 -2.01424 -0.00001 0.00000 0.01692 0.01691 -1.99733 D76 -2.16430 0.00000 0.00000 0.01623 0.01623 -2.14807 D77 2.02310 0.00000 0.00000 0.01704 0.01705 2.04015 D78 0.00424 0.00000 0.00000 0.01659 0.01659 0.02083 D79 -0.00044 0.00002 0.00000 0.00293 0.00293 0.00249 D80 2.89449 0.00001 0.00000 0.00175 0.00175 2.89623 D81 -2.89534 0.00002 0.00000 0.00328 0.00328 -2.89206 D82 -0.00042 0.00001 0.00000 0.00210 0.00210 0.00168 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.034836 0.001800 NO RMS Displacement 0.008227 0.001200 NO Predicted change in Energy=-2.562840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112586 1.367045 0.357304 2 6 0 1.101068 -1.364887 0.355845 3 6 0 -0.718113 0.695878 -0.865319 4 1 0 -0.389877 1.353127 -1.658145 5 6 0 -0.713554 -0.687969 -0.871721 6 1 0 -0.382651 -1.334203 -1.672623 7 1 0 0.960318 -2.442723 0.303405 8 1 0 0.979420 2.445936 0.306431 9 8 0 -1.780015 -1.146251 -0.100046 10 8 0 -1.780080 1.141125 -0.082555 11 6 0 2.112703 0.776221 -0.614034 12 1 0 3.110923 1.141564 -0.339608 13 1 0 1.931172 1.162586 -1.625191 14 6 0 2.116698 -0.780884 -0.603899 15 1 0 3.110455 -1.137272 -0.302866 16 1 0 1.958227 -1.180754 -1.613492 17 6 0 0.782462 -0.703745 1.528329 18 1 0 0.315076 -1.241493 2.348345 19 6 0 0.790090 0.706881 1.528864 20 1 0 0.329808 1.248674 2.350262 21 6 0 -2.580439 -0.005749 0.173239 22 1 0 -2.884921 -0.012296 1.223757 23 1 0 -3.466745 -0.001340 -0.486423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731956 0.000000 3 C 2.301462 3.007892 0.000000 4 H 2.513885 3.696846 1.080874 0.000000 5 C 3.011373 2.293031 1.383870 2.211176 0.000000 6 H 3.695007 2.513373 2.210318 2.687379 1.080999 7 H 3.813190 1.088252 3.746180 4.480980 2.694797 8 H 1.088269 3.813084 2.705055 2.632255 3.751742 9 O 3.859141 2.925111 2.259806 3.256847 1.393860 10 O 2.934626 3.843606 1.392385 2.111893 2.259612 11 C 1.514202 2.558987 2.843083 2.772345 3.193428 12 H 2.128351 3.287167 3.890569 3.746851 4.272816 13 H 2.154569 3.316880 2.795341 2.329089 3.314641 14 C 2.558466 1.514487 3.207074 3.456639 2.844413 15 H 3.270918 2.126816 4.281907 4.504574 3.892109 16 H 3.330229 2.155671 3.353254 3.454871 2.816287 17 C 2.401760 1.383234 3.152812 3.969725 2.828171 18 H 3.377090 2.145475 3.892110 4.825036 3.425389 19 C 1.382886 2.401021 2.829649 3.459333 3.157430 20 H 2.144443 3.376869 3.426906 4.073842 3.901329 21 C 3.944220 3.928625 2.244803 3.162131 2.245579 22 H 4.316640 4.297776 3.092055 4.049072 3.092313 23 H 4.853310 4.840825 2.860883 3.560145 2.863560 6 7 8 9 10 6 H 0.000000 7 H 2.633831 0.000000 8 H 4.478990 4.888698 0.000000 9 O 2.112097 3.058273 4.547914 0.000000 10 O 3.257050 4.527992 3.077123 2.287444 0.000000 11 C 3.435301 3.539955 2.218003 4.371881 3.945807 12 H 4.484574 4.229146 2.581096 5.404883 4.897753 13 H 3.404406 4.202415 2.506787 4.629223 4.019151 14 C 2.774000 2.218585 3.540406 3.946103 4.376162 15 H 3.757234 2.587442 4.213304 4.894682 5.399719 16 H 2.346647 2.502575 4.218655 4.033133 4.659381 17 C 3.464254 2.134506 3.384127 3.068176 3.544730 18 H 4.082107 2.457859 4.267072 3.223832 3.996977 19 C 3.973772 3.383893 2.134128 3.562708 3.064476 20 H 4.833473 4.267737 2.456151 4.023808 3.222079 21 C 3.162637 4.300319 4.324477 1.419898 1.421733 22 H 4.049422 4.641108 4.670924 2.063765 2.063373 23 H 3.563037 5.116939 5.136746 2.074890 2.076818 11 12 13 14 15 11 C 0.000000 12 H 1.097828 0.000000 13 H 1.097574 1.744986 0.000000 14 C 1.557143 2.180399 2.203301 0.000000 15 H 2.180318 2.279132 2.903205 1.097810 0.000000 16 H 2.202845 2.888710 2.343526 1.097401 1.745641 17 C 2.923963 3.509428 3.840236 2.516452 2.993455 18 H 4.009779 4.552012 4.917352 3.489089 3.854079 19 C 2.519152 3.011047 3.384937 2.919248 3.484283 20 H 3.491273 3.870591 4.286724 4.004891 4.523696 21 C 4.822537 5.828459 4.995397 4.823678 5.821795 22 H 5.382888 6.302828 5.717657 5.380264 6.288139 23 H 5.634814 6.677836 5.638175 5.638822 6.677095 16 17 18 19 20 16 H 0.000000 17 C 3.388363 0.000000 18 H 4.289498 1.086301 0.000000 19 C 3.847351 1.410646 2.166414 0.000000 20 H 4.925974 2.166197 2.490212 1.086322 0.000000 21 C 5.017224 3.692231 3.826506 3.702165 3.844807 22 H 5.733355 3.744404 3.607714 3.757128 3.632292 23 H 5.664947 4.754824 4.886313 4.762731 4.901340 21 22 23 21 C 0.000000 22 H 1.093773 0.000000 23 H 1.104858 1.806476 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 1.109697 1.367324 0.277341 2 6 0 1.093507 -1.364530 0.294486 3 6 0 -0.755251 0.691496 -0.889686 4 1 0 -0.447952 1.342844 -1.695664 5 6 0 -0.753219 -0.692369 -0.886950 6 1 0 -0.445690 -1.344532 -1.692350 7 1 0 0.949531 -2.442425 0.253171 8 1 0 0.977007 2.446103 0.222950 9 8 0 -1.798707 -1.143508 -0.083038 10 8 0 -1.794406 1.143931 -0.080862 11 6 0 2.081565 0.768179 -0.717298 12 1 0 3.087610 1.133458 -0.473023 13 1 0 1.872793 1.148160 -1.725612 14 6 0 2.083195 -0.788829 -0.696855 15 1 0 3.084291 -1.145078 -0.421031 16 1 0 1.896185 -1.195098 -1.698983 17 6 0 0.808572 -0.695015 1.470878 18 1 0 0.363131 -1.226424 2.307082 19 6 0 0.818606 0.715566 1.461761 20 1 0 0.382137 1.263669 2.291925 21 6 0 -2.589330 0.000289 0.204631 22 1 0 -2.864653 0.001294 1.263185 23 1 0 -3.493532 0.001983 -0.430293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553492 0.9995511 0.9277509 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3107287653 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002852 0.000198 0.000795 Ang= 0.34 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. 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) = -500.508379351 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000032584 0.000029177 -0.000037060 2 6 0.000043397 0.000009456 0.000026275 3 6 0.000210437 0.000072274 0.000066530 4 1 0.000015223 0.000013703 0.000011708 5 6 -0.000379159 -0.000026515 0.000107006 6 1 -0.000033950 0.000009702 -0.000001549 7 1 -0.000002404 0.000002093 -0.000005899 8 1 0.000003101 0.000002795 -0.000004090 9 8 0.000391428 -0.000360131 -0.000036862 10 8 -0.000405347 -0.000260736 -0.000117588 11 6 0.000047180 -0.000035807 -0.000002470 12 1 -0.000005909 -0.000017174 0.000022882 13 1 0.000018531 0.000006242 -0.000005777 14 6 -0.000033463 0.000013494 0.000002162 15 1 0.000009557 -0.000004424 -0.000020724 16 1 -0.000021525 0.000012430 -0.000002214 17 6 -0.000016171 0.000008871 -0.000046328 18 1 0.000000289 0.000005608 0.000001729 19 6 -0.000002814 -0.000020819 0.000057524 20 1 0.000019696 0.000004895 0.000011324 21 6 0.000117538 0.000513542 -0.000041450 22 1 0.000034603 -0.000074837 -0.000004818 23 1 0.000022342 0.000096161 0.000019689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513542 RMS 0.000123848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356664 RMS 0.000050576 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00068 0.00202 0.00307 0.00451 Eigenvalues --- 0.01336 0.01435 0.01495 0.01593 0.02275 Eigenvalues --- 0.02385 0.02510 0.02792 0.03173 0.03499 Eigenvalues --- 0.03563 0.03985 0.04262 0.04620 0.05130 Eigenvalues --- 0.05132 0.05421 0.07105 0.07152 0.07366 Eigenvalues --- 0.07439 0.07827 0.08406 0.09132 0.09408 Eigenvalues --- 0.09516 0.09985 0.10478 0.10881 0.11675 Eigenvalues --- 0.11713 0.12580 0.14478 0.18506 0.18930 Eigenvalues --- 0.23102 0.25299 0.25676 0.25726 0.28473 Eigenvalues --- 0.29127 0.29735 0.30244 0.31294 0.31683 Eigenvalues --- 0.31840 0.32535 0.33689 0.35081 0.35083 Eigenvalues --- 0.35789 0.35866 0.37176 0.38571 0.38884 Eigenvalues --- 0.41343 0.41443 0.43672 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56768 0.55690 -0.17476 0.17198 0.15649 D63 R10 D23 D48 D18 1 -0.15336 -0.12417 0.11972 -0.11601 -0.11399 RFO step: Lambda0=4.806712077D-10 Lambda=-7.96306873D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00617061 RMS(Int)= 0.00002463 Iteration 2 RMS(Cart)= 0.00003289 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34913 0.00002 0.00000 -0.00637 -0.00637 4.34276 R2 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R3 2.86143 0.00002 0.00000 0.00028 0.00028 2.86170 R4 2.61328 0.00005 0.00000 0.00037 0.00037 2.61365 R5 4.33320 0.00000 0.00000 0.00805 0.00805 4.34125 R6 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R7 2.86197 -0.00001 0.00000 -0.00023 -0.00023 2.86174 R8 2.61393 -0.00001 0.00000 -0.00025 -0.00025 2.61368 R9 2.04256 0.00000 0.00000 0.00005 0.00005 2.04261 R10 2.61513 0.00007 0.00000 -0.00002 -0.00002 2.61511 R11 2.63123 0.00002 0.00000 0.00069 0.00069 2.63191 R12 2.04279 -0.00001 0.00000 -0.00015 -0.00015 2.04264 R13 2.63401 -0.00023 0.00000 -0.00181 -0.00181 2.63220 R14 2.68322 0.00029 0.00000 0.00188 0.00188 2.68510 R15 2.68669 -0.00036 0.00000 -0.00143 -0.00143 2.68525 R16 2.07459 0.00000 0.00000 -0.00003 -0.00003 2.07457 R17 2.07411 0.00000 0.00000 -0.00010 -0.00010 2.07401 R18 2.94257 -0.00003 0.00000 -0.00008 -0.00008 2.94249 R19 2.07456 0.00001 0.00000 0.00003 0.00003 2.07459 R20 2.07379 0.00000 0.00000 0.00012 0.00012 2.07391 R21 2.05281 0.00000 0.00000 0.00005 0.00005 2.05286 R22 2.66573 0.00000 0.00000 0.00002 0.00002 2.66576 R23 2.05285 0.00000 0.00000 0.00001 0.00001 2.05286 R24 2.06693 -0.00002 0.00000 0.00016 0.00016 2.06709 R25 2.08788 -0.00003 0.00000 -0.00024 -0.00024 2.08763 A1 1.73853 0.00001 0.00000 -0.00126 -0.00125 1.73727 A2 1.64167 0.00000 0.00000 0.00233 0.00233 1.64400 A3 1.69646 0.00000 0.00000 0.00265 0.00266 1.69912 A4 2.02379 0.00000 0.00000 0.00008 0.00008 2.02388 A5 2.07640 0.00000 0.00000 0.00013 0.00013 2.07653 A6 2.10740 -0.00001 0.00000 -0.00179 -0.00180 2.10560 A7 1.73578 -0.00002 0.00000 0.00090 0.00090 1.73667 A8 1.64848 0.00001 0.00000 -0.00271 -0.00271 1.64577 A9 1.70157 0.00000 0.00000 -0.00169 -0.00169 1.69988 A10 2.02430 -0.00001 0.00000 -0.00016 -0.00015 2.02415 A11 2.07653 0.00001 0.00000 0.00009 0.00009 2.07662 A12 2.10286 0.00000 0.00000 0.00156 0.00155 2.10441 A13 1.54157 0.00000 0.00000 0.00241 0.00241 1.54398 A14 1.86655 0.00001 0.00000 0.00181 0.00180 1.86835 A15 1.78727 0.00005 0.00000 0.00043 0.00044 1.78771 A16 2.21889 0.00001 0.00000 -0.00089 -0.00089 2.21800 A17 2.03703 0.00000 0.00000 -0.00152 -0.00152 2.03551 A18 1.90168 -0.00004 0.00000 -0.00019 -0.00021 1.90148 A19 1.87060 -0.00002 0.00000 -0.00186 -0.00187 1.86873 A20 1.54871 0.00001 0.00000 -0.00323 -0.00322 1.54548 A21 1.78446 -0.00005 0.00000 0.00217 0.00218 1.78664 A22 2.21710 -0.00003 0.00000 0.00060 0.00060 2.21770 A23 1.90043 0.00009 0.00000 0.00110 0.00109 1.90152 A24 2.03513 -0.00004 0.00000 0.00008 0.00008 2.03521 A25 1.84811 -0.00015 0.00000 0.00059 0.00057 1.84868 A26 1.84684 0.00000 0.00000 0.00186 0.00182 1.84866 A27 1.88637 0.00000 0.00000 -0.00087 -0.00087 1.88550 A28 1.92238 0.00000 0.00000 0.00047 0.00048 1.92286 A29 1.96893 0.00000 0.00000 0.00020 0.00017 1.96910 A30 1.83748 0.00000 0.00000 0.00047 0.00046 1.83794 A31 1.90585 0.00000 0.00000 -0.00009 -0.00008 1.90577 A32 1.93738 0.00000 0.00000 -0.00019 -0.00018 1.93720 A33 1.96926 0.00002 0.00000 -0.00003 -0.00005 1.96921 A34 1.88399 0.00000 0.00000 0.00076 0.00077 1.88475 A35 1.92373 0.00000 0.00000 -0.00039 -0.00038 1.92336 A36 1.90576 -0.00001 0.00000 -0.00011 -0.00010 1.90566 A37 1.93693 -0.00001 0.00000 0.00019 0.00019 1.93713 A38 1.83869 0.00000 0.00000 -0.00043 -0.00044 1.83825 A39 2.09711 0.00000 0.00000 -0.00040 -0.00040 2.09671 A40 2.06808 0.00001 0.00000 0.00059 0.00058 2.06866 A41 2.09100 -0.00001 0.00000 -0.00014 -0.00014 2.09087 A42 2.06953 -0.00002 0.00000 -0.00060 -0.00060 2.06893 A43 2.09590 0.00001 0.00000 0.00050 0.00050 2.09640 A44 2.09062 0.00001 0.00000 0.00021 0.00021 2.09084 A45 1.87127 0.00011 0.00000 0.00091 0.00089 1.87216 A46 1.91450 -0.00009 0.00000 -0.00135 -0.00134 1.91316 A47 1.91825 0.00005 0.00000 0.00001 0.00001 1.91826 A48 1.91170 0.00002 0.00000 0.00117 0.00118 1.91288 A49 1.91872 -0.00010 0.00000 -0.00036 -0.00036 1.91837 A50 1.92853 0.00002 0.00000 -0.00034 -0.00034 1.92819 D1 0.92252 0.00000 0.00000 0.00547 0.00547 0.92799 D2 -3.11802 0.00001 0.00000 0.00578 0.00578 -3.11224 D3 -1.11956 -0.00001 0.00000 0.00644 0.00643 -1.11313 D4 -1.12292 -0.00001 0.00000 0.00507 0.00507 -1.11786 D5 1.11971 0.00000 0.00000 0.00538 0.00538 1.12509 D6 3.11818 -0.00002 0.00000 0.00604 0.00603 3.12421 D7 3.03611 0.00000 0.00000 0.00602 0.00602 3.04213 D8 -1.00444 0.00002 0.00000 0.00633 0.00633 -0.99811 D9 0.99402 -0.00001 0.00000 0.00699 0.00698 1.00100 D10 2.95144 0.00001 0.00000 0.00736 0.00737 2.95881 D11 0.95266 0.00001 0.00000 0.00704 0.00705 0.95970 D12 -1.22277 0.00001 0.00000 0.00678 0.00678 -1.21599 D13 1.15812 0.00000 0.00000 0.00757 0.00757 1.16569 D14 -0.84067 0.00000 0.00000 0.00725 0.00724 -0.83342 D15 -3.01610 0.00000 0.00000 0.00698 0.00698 -3.00912 D16 -1.57138 0.00001 0.00000 0.01160 0.01160 -1.55978 D17 2.71302 0.00001 0.00000 0.01128 0.01128 2.72429 D18 0.53759 0.00001 0.00000 0.01101 0.01101 0.54860 D19 1.14978 0.00000 0.00000 0.00128 0.00127 1.15105 D20 -1.74319 -0.00001 0.00000 0.00075 0.00074 -1.74245 D21 2.98595 0.00000 0.00000 0.00145 0.00145 2.98740 D22 0.09298 0.00000 0.00000 0.00091 0.00092 0.09390 D23 -0.57988 -0.00001 0.00000 -0.00274 -0.00273 -0.58261 D24 2.81033 -0.00001 0.00000 -0.00327 -0.00326 2.80707 D25 3.10264 0.00003 0.00000 0.00585 0.00585 3.10849 D26 -0.93631 0.00000 0.00000 0.00487 0.00487 -0.93143 D27 1.10525 -0.00004 0.00000 0.00439 0.00439 1.10964 D28 -1.13350 0.00002 0.00000 0.00523 0.00523 -1.12827 D29 1.11074 -0.00001 0.00000 0.00425 0.00425 1.11499 D30 -3.13088 -0.00005 0.00000 0.00376 0.00377 -3.12711 D31 0.98821 0.00002 0.00000 0.00599 0.00599 0.99420 D32 -3.05073 -0.00001 0.00000 0.00501 0.00501 -3.04572 D33 -1.00917 -0.00005 0.00000 0.00452 0.00453 -1.00464 D34 1.20249 0.00002 0.00000 0.00711 0.00711 1.20960 D35 -2.97326 0.00001 0.00000 0.00748 0.00748 -2.96578 D36 -0.97363 0.00002 0.00000 0.00718 0.00718 -0.96645 D37 2.99633 0.00000 0.00000 0.00669 0.00669 3.00302 D38 -1.17942 0.00000 0.00000 0.00706 0.00706 -1.17237 D39 0.82020 0.00000 0.00000 0.00676 0.00677 0.82696 D40 -0.56722 0.00001 0.00000 0.01046 0.01046 -0.55675 D41 1.54022 0.00000 0.00000 0.01083 0.01083 1.55105 D42 -2.74334 0.00001 0.00000 0.01053 0.01054 -2.73281 D43 1.73987 -0.00001 0.00000 0.00193 0.00194 1.74181 D44 -1.15379 -0.00002 0.00000 0.00174 0.00175 -1.15205 D45 -0.09621 0.00000 0.00000 0.00188 0.00188 -0.09433 D46 -2.98988 -0.00001 0.00000 0.00169 0.00169 -2.98818 D47 -2.80345 0.00000 0.00000 -0.00195 -0.00196 -2.80541 D48 0.58607 -0.00001 0.00000 -0.00214 -0.00215 0.58392 D49 0.00944 -0.00002 0.00000 -0.00716 -0.00716 0.00228 D50 -1.76704 0.00000 0.00000 -0.00157 -0.00157 -1.76861 D51 1.92750 -0.00004 0.00000 -0.00505 -0.00505 1.92245 D52 1.77383 0.00000 0.00000 -0.00285 -0.00285 1.77098 D53 -0.00265 0.00001 0.00000 0.00274 0.00274 0.00009 D54 -2.59130 -0.00003 0.00000 -0.00074 -0.00074 -2.59204 D55 -1.91048 -0.00006 0.00000 -0.00843 -0.00843 -1.91892 D56 2.59622 -0.00004 0.00000 -0.00284 -0.00284 2.59338 D57 0.00758 -0.00008 0.00000 -0.00633 -0.00632 0.00125 D58 -2.16865 0.00004 0.00000 0.00967 0.00969 -2.15897 D59 2.46649 0.00001 0.00000 0.00708 0.00708 2.47357 D60 -0.19605 0.00006 0.00000 0.01184 0.01184 -0.18421 D61 2.15977 0.00001 0.00000 -0.00282 -0.00283 2.15695 D62 0.18440 0.00002 0.00000 -0.00216 -0.00216 0.18224 D63 -2.46912 -0.00001 0.00000 -0.00538 -0.00537 -2.47449 D64 -0.30400 -0.00001 0.00000 0.00950 0.00950 -0.29450 D65 -2.37850 -0.00005 0.00000 0.00831 0.00832 -2.37018 D66 1.78099 -0.00004 0.00000 0.00961 0.00960 1.79060 D67 0.30844 -0.00003 0.00000 -0.01318 -0.01318 0.29526 D68 2.38474 -0.00006 0.00000 -0.01362 -0.01362 2.37111 D69 -1.77625 -0.00009 0.00000 -0.01352 -0.01352 -1.78977 D70 0.01914 -0.00001 0.00000 -0.01378 -0.01378 0.00535 D71 -2.07583 -0.00001 0.00000 -0.01465 -0.01465 -2.09047 D72 2.18804 -0.00001 0.00000 -0.01417 -0.01417 2.17387 D73 2.11695 -0.00001 0.00000 -0.01482 -0.01482 2.10213 D74 0.02199 -0.00001 0.00000 -0.01568 -0.01568 0.00631 D75 -1.99733 -0.00001 0.00000 -0.01520 -0.01521 -2.01254 D76 -2.14807 -0.00001 0.00000 -0.01442 -0.01441 -2.16248 D77 2.04015 -0.00001 0.00000 -0.01528 -0.01528 2.02487 D78 0.02083 -0.00001 0.00000 -0.01480 -0.01480 0.00603 D79 0.00249 0.00000 0.00000 -0.00150 -0.00150 0.00099 D80 2.89623 0.00001 0.00000 -0.00093 -0.00093 2.89531 D81 -2.89206 -0.00001 0.00000 -0.00165 -0.00165 -2.89372 D82 0.00168 0.00000 0.00000 -0.00108 -0.00108 0.00060 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.027861 0.001800 NO RMS Displacement 0.006172 0.001200 NO Predicted change in Energy=-4.002754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107285 1.366005 0.356524 2 6 0 1.104804 -1.365966 0.356554 3 6 0 -0.715934 0.693070 -0.869955 4 1 0 -0.385292 1.345985 -1.665397 5 6 0 -0.715344 -0.690787 -0.871754 6 1 0 -0.383992 -1.341094 -1.669055 7 1 0 0.966779 -2.444172 0.304486 8 1 0 0.971319 2.444502 0.304800 9 8 0 -1.781690 -1.144564 -0.098988 10 8 0 -1.781596 1.143816 -0.094748 11 6 0 2.114023 0.777696 -0.609716 12 1 0 3.110365 1.140128 -0.324865 13 1 0 1.941577 1.168709 -1.620616 14 6 0 2.115534 -0.779402 -0.606604 15 1 0 3.110802 -1.138644 -0.314016 16 1 0 1.949946 -1.174687 -1.616931 17 6 0 0.783879 -0.705075 1.528390 18 1 0 0.318912 -1.244318 2.348834 19 6 0 0.785787 0.705581 1.528443 20 1 0 0.322762 1.245989 2.349221 21 6 0 -2.579258 -0.000895 0.174586 22 1 0 -2.874764 -0.002671 1.227769 23 1 0 -3.471295 0.000265 -0.477101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731972 0.000000 3 C 2.298091 3.009824 0.000000 4 H 2.513235 3.696397 1.080903 0.000000 5 C 3.010155 2.297291 1.383858 2.210710 0.000000 6 H 3.695303 2.514006 2.210559 2.687082 1.080918 7 H 3.813122 1.088251 3.748750 4.480382 2.699525 8 H 1.088264 3.813157 2.700812 2.632263 3.749553 9 O 3.854429 2.930595 2.259894 3.256746 1.392902 10 O 2.932345 3.851491 1.392749 2.111273 2.259734 11 C 1.514349 2.558805 2.843158 2.772001 3.198503 12 H 2.127826 3.281328 3.890701 3.749536 4.276375 13 H 2.155007 3.321742 2.802158 2.334041 3.328325 14 C 2.558701 1.514366 3.202302 3.448542 2.844648 15 H 3.276731 2.127290 4.278803 4.496919 3.892433 16 H 3.325616 2.155341 3.339672 3.436491 2.809487 17 C 2.401506 1.383101 3.155362 3.971660 2.829941 18 H 3.377072 2.145135 3.896791 4.829039 3.427575 19 C 1.383081 2.401334 2.829777 3.461525 3.156609 20 H 2.144929 3.377073 3.427493 4.077806 3.899160 21 C 3.936003 3.933046 2.246025 3.164350 2.246098 22 H 4.299890 4.295876 3.089506 4.048056 3.089433 23 H 4.850110 4.847912 2.868157 3.570213 2.868548 6 7 8 9 10 6 H 0.000000 7 H 2.633672 0.000000 8 H 4.479254 4.888677 0.000000 9 O 2.111230 3.066896 4.541310 0.000000 10 O 3.256764 4.537247 3.070824 2.288384 0.000000 11 C 3.442608 3.540108 2.218188 4.374072 3.946528 12 H 4.491531 4.223536 2.583291 5.403984 4.897372 13 H 3.421949 4.208226 2.505250 4.639968 4.023792 14 C 2.773433 2.218374 3.540260 3.947071 4.375886 15 H 3.753758 2.585301 4.218917 4.897218 5.403078 16 H 2.340444 2.504007 4.212991 4.028667 4.649397 17 C 3.462961 2.134445 3.384102 3.069797 3.554523 18 H 4.080058 2.457385 4.267447 3.227121 4.010786 19 C 3.972563 3.384047 2.134379 3.558582 3.068918 20 H 4.831051 4.267669 2.456974 4.017113 3.226724 21 C 3.164544 4.308232 4.313180 1.420893 1.420975 22 H 4.048075 4.644441 4.651117 2.063738 2.063614 23 H 3.570915 5.126661 5.130543 2.075661 2.075809 11 12 13 14 15 11 C 0.000000 12 H 1.097814 0.000000 13 H 1.097519 1.745238 0.000000 14 C 1.557101 2.180290 2.203093 0.000000 15 H 2.180220 2.278798 2.897959 1.097825 0.000000 16 H 2.202998 2.893852 2.343414 1.097466 1.745415 17 C 2.922223 3.500267 3.842860 2.517345 2.999502 18 H 4.007990 4.541636 4.920597 3.489786 3.859609 19 C 2.518162 3.004537 3.386283 2.920929 3.493066 20 H 3.490448 3.864282 4.287907 4.006637 4.533483 21 C 4.821641 5.824363 5.002867 4.822593 5.823228 22 H 5.373391 6.287960 5.716867 5.373203 6.284468 23 H 5.640723 6.681370 5.654384 5.642455 6.681894 16 17 18 19 20 16 H 0.000000 17 C 3.387225 0.000000 18 H 4.288637 1.086327 0.000000 19 C 3.845004 1.410657 2.166361 0.000000 20 H 4.923186 2.166344 2.490310 1.086329 0.000000 21 C 5.010091 3.693149 3.830515 3.695344 3.834773 22 H 5.722217 3.737568 3.605280 3.740543 3.611231 23 H 5.663000 4.756680 4.888820 4.758406 4.892320 21 22 23 21 C 0.000000 22 H 1.093856 0.000000 23 H 1.104729 1.806222 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 1.102935 1.366225 0.284563 2 6 0 1.100081 -1.365744 0.287681 3 6 0 -0.754505 0.692249 -0.888848 4 1 0 -0.446519 1.344232 -1.694088 5 6 0 -0.754156 -0.691609 -0.889135 6 1 0 -0.445693 -1.342850 -1.694814 7 1 0 0.960482 -2.443983 0.240748 8 1 0 0.965701 2.444688 0.235533 9 8 0 -1.798166 -1.144356 -0.085867 10 8 0 -1.797637 1.144027 -0.084160 11 6 0 2.081718 0.776683 -0.709255 12 1 0 3.085805 1.139261 -0.453242 13 1 0 1.880658 1.166613 -1.715276 14 6 0 2.083102 -0.780410 -0.704467 15 1 0 3.086236 -1.139498 -0.439893 16 1 0 1.888806 -1.176779 -1.709241 17 6 0 0.812688 -0.703510 1.467436 18 1 0 0.371157 -1.241771 2.301361 19 6 0 0.814790 0.707145 1.465876 20 1 0 0.375359 1.248534 2.298888 21 6 0 -2.587479 -0.000252 0.209005 22 1 0 -2.852926 -0.000820 1.270164 23 1 0 -3.497680 0.000342 -0.417062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543882 0.9993523 0.9276751 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2540915683 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002469 -0.000083 -0.000734 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.508383571 A.U. after 10 cycles NFock= 10 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 -0.000000318 -0.000000809 0.000006603 2 6 0.000005129 0.000000347 0.000016006 3 6 -0.000045495 -0.000014723 0.000002043 4 1 0.000000061 -0.000005533 -0.000002704 5 6 -0.000058145 0.000013450 -0.000008145 6 1 0.000000181 0.000005137 -0.000001776 7 1 0.000003252 -0.000001347 0.000003768 8 1 0.000000695 0.000000206 0.000004852 9 8 0.000075114 -0.000007284 0.000035441 10 8 0.000032968 -0.000011271 0.000012210 11 6 0.000001244 0.000004240 -0.000001898 12 1 -0.000002517 -0.000001349 0.000006765 13 1 0.000007926 0.000003087 -0.000002176 14 6 -0.000004590 -0.000002622 0.000001066 15 1 0.000000222 -0.000006089 -0.000012682 16 1 -0.000011622 0.000003078 -0.000000355 17 6 -0.000015426 -0.000000198 -0.000012249 18 1 -0.000001630 0.000001062 -0.000001246 19 6 0.000003288 0.000005363 -0.000003740 20 1 0.000000883 -0.000000665 0.000000220 21 6 0.000016863 0.000015589 -0.000046881 22 1 0.000000775 -0.000006939 -0.000000296 23 1 -0.000008857 0.000007270 0.000005174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075114 RMS 0.000016412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050911 RMS 0.000008579 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03899 0.00049 0.00183 0.00272 0.00459 Eigenvalues --- 0.01336 0.01435 0.01491 0.01593 0.02275 Eigenvalues --- 0.02394 0.02510 0.02790 0.03172 0.03492 Eigenvalues --- 0.03564 0.03984 0.04262 0.04621 0.05130 Eigenvalues --- 0.05131 0.05421 0.07105 0.07142 0.07367 Eigenvalues --- 0.07432 0.07827 0.08406 0.09129 0.09420 Eigenvalues --- 0.09536 0.09988 0.10478 0.10889 0.11675 Eigenvalues --- 0.11713 0.12587 0.14480 0.18510 0.18927 Eigenvalues --- 0.23132 0.25300 0.25699 0.25730 0.28473 Eigenvalues --- 0.29170 0.29736 0.30244 0.31294 0.31683 Eigenvalues --- 0.31846 0.32536 0.33689 0.35081 0.35083 Eigenvalues --- 0.35789 0.35866 0.37190 0.38572 0.38887 Eigenvalues --- 0.41345 0.41449 0.43672 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56736 -0.55709 0.17528 -0.17176 -0.15629 D63 R10 D23 D48 D18 1 0.15239 0.12421 -0.11941 0.11635 0.11291 RFO step: Lambda0=5.092313092D-09 Lambda=-8.67670035D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292935 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34276 0.00001 0.00000 0.00101 0.00101 4.34377 R2 2.05652 0.00000 0.00000 -0.00003 -0.00003 2.05650 R3 2.86170 0.00000 0.00000 -0.00005 -0.00005 2.86166 R4 2.61365 -0.00001 0.00000 -0.00015 -0.00015 2.61350 R5 4.34125 -0.00001 0.00000 -0.00172 -0.00172 4.33953 R6 2.05650 0.00000 0.00000 0.00004 0.00004 2.05653 R7 2.86174 0.00000 0.00000 0.00005 0.00005 2.86179 R8 2.61368 -0.00001 0.00000 0.00014 0.00014 2.61382 R9 2.04261 0.00000 0.00000 -0.00002 -0.00002 2.04259 R10 2.61511 -0.00002 0.00000 0.00002 0.00002 2.61513 R11 2.63191 -0.00004 0.00000 -0.00024 -0.00024 2.63168 R12 2.04264 0.00000 0.00000 0.00006 0.00006 2.04270 R13 2.63220 -0.00005 0.00000 0.00001 0.00001 2.63221 R14 2.68510 0.00000 0.00000 -0.00007 -0.00007 2.68503 R15 2.68525 -0.00002 0.00000 -0.00010 -0.00010 2.68515 R16 2.07457 0.00000 0.00000 0.00004 0.00004 2.07461 R17 2.07401 0.00000 0.00000 -0.00007 -0.00007 2.07394 R18 2.94249 0.00000 0.00000 0.00003 0.00003 2.94252 R19 2.07459 0.00000 0.00000 -0.00004 -0.00004 2.07455 R20 2.07391 0.00000 0.00000 0.00008 0.00008 2.07399 R21 2.05286 0.00000 0.00000 -0.00002 -0.00002 2.05284 R22 2.66576 0.00000 0.00000 -0.00004 -0.00004 2.66571 R23 2.05286 0.00000 0.00000 0.00001 0.00001 2.05287 R24 2.06709 0.00000 0.00000 -0.00008 -0.00008 2.06700 R25 2.08763 0.00001 0.00000 0.00010 0.00010 2.08773 A1 1.73727 0.00000 0.00000 -0.00050 -0.00050 1.73678 A2 1.64400 0.00000 0.00000 0.00095 0.00095 1.64495 A3 1.69912 -0.00001 0.00000 -0.00011 -0.00011 1.69901 A4 2.02388 0.00000 0.00000 0.00031 0.00031 2.02419 A5 2.07653 0.00000 0.00000 0.00015 0.00015 2.07668 A6 2.10560 0.00000 0.00000 -0.00061 -0.00061 2.10499 A7 1.73667 0.00000 0.00000 0.00059 0.00059 1.73726 A8 1.64577 0.00000 0.00000 -0.00070 -0.00070 1.64507 A9 1.69988 -0.00001 0.00000 -0.00017 -0.00017 1.69971 A10 2.02415 0.00000 0.00000 -0.00032 -0.00031 2.02383 A11 2.07662 0.00000 0.00000 -0.00024 -0.00024 2.07639 A12 2.10441 0.00000 0.00000 0.00068 0.00068 2.10509 A13 1.54398 0.00001 0.00000 0.00026 0.00026 1.54424 A14 1.86835 0.00000 0.00000 -0.00034 -0.00034 1.86801 A15 1.78771 -0.00002 0.00000 -0.00140 -0.00140 1.78631 A16 2.21800 -0.00001 0.00000 0.00024 0.00024 2.21824 A17 2.03551 0.00000 0.00000 0.00032 0.00032 2.03583 A18 1.90148 0.00001 0.00000 0.00016 0.00016 1.90164 A19 1.86873 0.00001 0.00000 0.00037 0.00037 1.86910 A20 1.54548 0.00001 0.00000 0.00003 0.00003 1.54552 A21 1.78664 -0.00003 0.00000 0.00048 0.00049 1.78713 A22 2.21770 0.00000 0.00000 -0.00035 -0.00035 2.21734 A23 1.90152 0.00001 0.00000 -0.00032 -0.00032 1.90120 A24 2.03521 0.00000 0.00000 0.00023 0.00023 2.03545 A25 1.84868 -0.00002 0.00000 -0.00046 -0.00046 1.84822 A26 1.84866 -0.00002 0.00000 -0.00056 -0.00056 1.84810 A27 1.88550 0.00000 0.00000 -0.00049 -0.00049 1.88502 A28 1.92286 0.00000 0.00000 0.00034 0.00034 1.92320 A29 1.96910 0.00000 0.00000 0.00010 0.00010 1.96920 A30 1.83794 0.00000 0.00000 0.00015 0.00015 1.83809 A31 1.90577 0.00000 0.00000 -0.00009 -0.00009 1.90568 A32 1.93720 0.00000 0.00000 -0.00004 -0.00004 1.93717 A33 1.96921 0.00000 0.00000 -0.00012 -0.00013 1.96908 A34 1.88475 0.00000 0.00000 0.00054 0.00054 1.88529 A35 1.92336 0.00000 0.00000 -0.00041 -0.00041 1.92295 A36 1.90566 0.00000 0.00000 0.00015 0.00015 1.90581 A37 1.93713 0.00000 0.00000 0.00003 0.00003 1.93716 A38 1.83825 0.00000 0.00000 -0.00016 -0.00017 1.83809 A39 2.09671 0.00000 0.00000 -0.00016 -0.00016 2.09656 A40 2.06866 0.00000 0.00000 0.00003 0.00003 2.06869 A41 2.09087 0.00000 0.00000 0.00001 0.00001 2.09087 A42 2.06893 0.00000 0.00000 -0.00003 -0.00003 2.06889 A43 2.09640 0.00000 0.00000 0.00019 0.00019 2.09659 A44 2.09084 0.00000 0.00000 0.00000 0.00000 2.09083 A45 1.87216 0.00001 0.00000 -0.00019 -0.00019 1.87196 A46 1.91316 -0.00001 0.00000 -0.00015 -0.00015 1.91301 A47 1.91826 0.00001 0.00000 0.00029 0.00029 1.91855 A48 1.91288 0.00000 0.00000 -0.00007 -0.00007 1.91281 A49 1.91837 0.00000 0.00000 0.00012 0.00012 1.91849 A50 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 D1 0.92799 0.00000 0.00000 0.00226 0.00226 0.93026 D2 -3.11224 0.00000 0.00000 0.00255 0.00255 -3.10969 D3 -1.11313 0.00000 0.00000 0.00199 0.00199 -1.11114 D4 -1.11786 0.00000 0.00000 0.00181 0.00181 -1.11605 D5 1.12509 0.00000 0.00000 0.00210 0.00209 1.12719 D6 3.12421 0.00000 0.00000 0.00154 0.00153 3.12574 D7 3.04213 0.00000 0.00000 0.00226 0.00226 3.04439 D8 -0.99811 0.00000 0.00000 0.00255 0.00255 -0.99556 D9 1.00100 0.00000 0.00000 0.00199 0.00199 1.00299 D10 2.95881 0.00001 0.00000 0.00492 0.00492 2.96374 D11 0.95970 0.00001 0.00000 0.00483 0.00483 0.96454 D12 -1.21599 0.00001 0.00000 0.00454 0.00455 -1.21145 D13 1.16569 0.00000 0.00000 0.00493 0.00493 1.17062 D14 -0.83342 0.00000 0.00000 0.00485 0.00484 -0.82858 D15 -3.00912 0.00000 0.00000 0.00456 0.00456 -3.00456 D16 -1.55978 0.00000 0.00000 0.00526 0.00526 -1.55452 D17 2.72429 0.00000 0.00000 0.00517 0.00517 2.72947 D18 0.54860 0.00000 0.00000 0.00489 0.00489 0.55348 D19 1.15105 0.00000 0.00000 0.00075 0.00075 1.15181 D20 -1.74245 0.00000 0.00000 0.00005 0.00005 -1.74240 D21 2.98740 0.00000 0.00000 0.00015 0.00015 2.98755 D22 0.09390 0.00000 0.00000 -0.00055 -0.00055 0.09335 D23 -0.58261 0.00000 0.00000 -0.00016 -0.00016 -0.58278 D24 2.80707 0.00000 0.00000 -0.00086 -0.00086 2.80621 D25 3.10849 0.00000 0.00000 0.00253 0.00253 3.11102 D26 -0.93143 0.00000 0.00000 0.00225 0.00225 -0.92918 D27 1.10964 0.00000 0.00000 0.00254 0.00254 1.11218 D28 -1.12827 0.00000 0.00000 0.00215 0.00215 -1.12612 D29 1.11499 0.00000 0.00000 0.00187 0.00187 1.11686 D30 -3.12711 0.00000 0.00000 0.00215 0.00216 -3.12496 D31 0.99420 0.00000 0.00000 0.00268 0.00268 0.99688 D32 -3.04572 0.00000 0.00000 0.00239 0.00239 -3.04333 D33 -1.00464 0.00000 0.00000 0.00268 0.00268 -1.00196 D34 1.20960 0.00000 0.00000 0.00441 0.00441 1.21401 D35 -2.96578 0.00000 0.00000 0.00489 0.00488 -2.96090 D36 -0.96645 0.00000 0.00000 0.00477 0.00477 -0.96168 D37 3.00302 0.00000 0.00000 0.00465 0.00465 3.00767 D38 -1.17237 0.00000 0.00000 0.00513 0.00513 -1.16724 D39 0.82696 0.00000 0.00000 0.00502 0.00502 0.83198 D40 -0.55675 0.00001 0.00000 0.00491 0.00491 -0.55184 D41 1.55105 0.00001 0.00000 0.00539 0.00539 1.55644 D42 -2.73281 0.00001 0.00000 0.00528 0.00528 -2.72753 D43 1.74181 0.00000 0.00000 0.00004 0.00004 1.74185 D44 -1.15205 -0.00001 0.00000 0.00060 0.00060 -1.15144 D45 -0.09433 0.00000 0.00000 -0.00048 -0.00048 -0.09481 D46 -2.98818 0.00000 0.00000 0.00008 0.00008 -2.98811 D47 -2.80541 0.00000 0.00000 -0.00074 -0.00074 -2.80615 D48 0.58392 -0.00001 0.00000 -0.00018 -0.00018 0.58374 D49 0.00228 0.00000 0.00000 -0.00304 -0.00304 -0.00076 D50 -1.76861 -0.00001 0.00000 -0.00323 -0.00323 -1.77183 D51 1.92245 -0.00003 0.00000 -0.00245 -0.00245 1.92000 D52 1.77098 0.00001 0.00000 -0.00286 -0.00286 1.76812 D53 0.00009 0.00000 0.00000 -0.00304 -0.00304 -0.00295 D54 -2.59204 -0.00002 0.00000 -0.00227 -0.00227 -2.59430 D55 -1.91892 0.00002 0.00000 -0.00134 -0.00134 -1.92026 D56 2.59338 0.00001 0.00000 -0.00153 -0.00153 2.59186 D57 0.00125 -0.00001 0.00000 -0.00075 -0.00075 0.00051 D58 -2.15897 0.00000 0.00000 -0.00078 -0.00078 -2.15975 D59 2.47357 0.00000 0.00000 -0.00043 -0.00043 2.47313 D60 -0.18421 0.00000 0.00000 -0.00175 -0.00175 -0.18596 D61 2.15695 0.00001 0.00000 0.00346 0.00346 2.16041 D62 0.18224 0.00001 0.00000 0.00294 0.00294 0.18518 D63 -2.47449 0.00000 0.00000 0.00381 0.00381 -2.47068 D64 -0.29450 -0.00002 0.00000 -0.00405 -0.00405 -0.29855 D65 -2.37018 -0.00001 0.00000 -0.00377 -0.00377 -2.37395 D66 1.79060 0.00000 0.00000 -0.00386 -0.00386 1.78673 D67 0.29526 0.00001 0.00000 0.00358 0.00358 0.29884 D68 2.37111 0.00000 0.00000 0.00325 0.00325 2.37436 D69 -1.78977 -0.00001 0.00000 0.00328 0.00328 -1.78649 D70 0.00535 0.00000 0.00000 -0.00669 -0.00669 -0.00134 D71 -2.09047 0.00000 0.00000 -0.00740 -0.00740 -2.09787 D72 2.17387 0.00000 0.00000 -0.00730 -0.00730 2.16657 D73 2.10213 0.00000 0.00000 -0.00730 -0.00730 2.09483 D74 0.00631 -0.00001 0.00000 -0.00800 -0.00800 -0.00170 D75 -2.01254 -0.00001 0.00000 -0.00791 -0.00791 -2.02045 D76 -2.16248 0.00000 0.00000 -0.00719 -0.00719 -2.16967 D77 2.02487 0.00000 0.00000 -0.00789 -0.00789 2.01698 D78 0.00603 0.00000 0.00000 -0.00780 -0.00780 -0.00177 D79 0.00099 0.00000 0.00000 -0.00210 -0.00210 -0.00111 D80 2.89531 0.00000 0.00000 -0.00138 -0.00138 2.89393 D81 -2.89372 0.00000 0.00000 -0.00152 -0.00152 -2.89524 D82 0.00060 0.00000 0.00000 -0.00080 -0.00080 -0.00020 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.014164 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-4.313360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106543 1.366187 0.356633 2 6 0 1.105892 -1.365749 0.356445 3 6 0 -0.715978 0.691224 -0.870768 4 1 0 -0.384553 1.342447 -1.667255 5 6 0 -0.715569 -0.692644 -0.869347 6 1 0 -0.385869 -1.344567 -1.666056 7 1 0 0.969323 -2.444190 0.305009 8 1 0 0.969131 2.444465 0.304432 9 8 0 -1.781083 -1.144060 -0.094044 10 8 0 -1.780992 1.144086 -0.096129 11 6 0 2.115258 0.778603 -0.607946 12 1 0 3.111175 1.138573 -0.318439 13 1 0 1.947105 1.172472 -1.618422 14 6 0 2.114208 -0.778512 -0.608875 15 1 0 3.110053 -1.140295 -0.321511 16 1 0 1.943732 -1.170941 -1.619547 17 6 0 0.785403 -0.705059 1.528600 18 1 0 0.321845 -1.244863 2.349456 19 6 0 0.785106 0.705575 1.528371 20 1 0 0.321142 1.245422 2.348993 21 6 0 -2.579539 0.000248 0.174010 22 1 0 -2.877860 0.001335 1.226353 23 1 0 -3.469863 -0.000284 -0.480102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731937 0.000000 3 C 2.298624 3.009386 0.000000 4 H 2.513971 3.694741 1.080891 0.000000 5 C 3.010300 2.296379 1.383869 2.210842 0.000000 6 H 3.696857 2.513227 2.210407 2.687014 1.080949 7 H 3.813197 1.088270 3.748802 4.478999 2.699238 8 H 1.088251 3.813023 2.700841 2.633335 3.749323 9 O 3.852639 2.930309 2.259649 3.256993 1.392907 10 O 2.931242 3.852038 1.392624 2.111357 2.259772 11 C 1.514323 2.558733 2.844752 2.772925 3.201013 12 H 2.127459 3.278453 3.892595 3.752464 4.277946 13 H 2.155206 3.324200 2.807596 2.338354 3.336106 14 C 2.558775 1.514395 3.199791 3.444189 2.843036 15 H 3.279693 2.127701 4.277226 4.493028 3.890488 16 H 3.323129 2.155103 3.332024 3.426412 2.804184 17 C 2.401395 1.383175 3.156061 3.971721 2.828996 18 H 3.377082 2.145097 3.898122 4.829818 3.426641 19 C 1.383004 2.401395 2.830076 3.462042 3.155328 20 H 2.144980 3.377025 3.427771 4.078930 3.897253 21 C 3.935269 3.934671 2.245410 3.163814 2.245680 22 H 4.300547 4.300691 3.089918 4.048226 3.090156 23 H 4.848800 4.847870 2.866127 3.568109 2.866533 6 7 8 9 10 6 H 0.000000 7 H 2.632645 0.000000 8 H 4.480582 4.888655 0.000000 9 O 2.111409 3.068275 4.538719 0.000000 10 O 3.256444 4.538818 3.068323 2.288147 0.000000 11 C 3.447186 3.540205 2.218364 4.375180 3.946682 12 H 4.495706 4.220475 2.584894 5.403235 4.897218 13 H 3.432276 4.211400 2.504350 4.646443 4.027019 14 C 2.772803 2.218205 3.540185 3.946133 4.373999 15 H 3.751133 2.583679 4.222068 4.896423 5.402917 16 H 2.336526 2.504906 4.209834 4.025186 4.642598 17 C 3.462178 2.134380 3.384057 3.067987 3.556046 18 H 4.078620 2.457107 4.267581 3.225393 4.013713 19 C 3.972232 3.384017 2.134392 3.555095 3.068575 20 H 4.829961 4.267464 2.457198 4.012156 3.226121 21 C 3.163314 4.311248 4.310947 1.420854 1.420921 22 H 4.048148 4.650837 4.649533 2.063564 2.063482 23 H 3.567156 5.127909 5.128056 2.075872 2.075887 11 12 13 14 15 11 C 0.000000 12 H 1.097835 0.000000 13 H 1.097484 1.745327 0.000000 14 C 1.557115 2.180255 2.203054 0.000000 15 H 2.180328 2.278871 2.895396 1.097803 0.000000 16 H 2.203061 2.896490 2.343415 1.097506 1.745319 17 C 2.921403 3.495675 3.844271 2.517919 3.002722 18 H 4.007115 4.536386 4.922300 3.490240 3.862526 19 C 2.517635 3.001464 3.386818 2.921788 3.497810 20 H 3.490023 3.861463 4.288293 4.007540 4.538862 21 C 4.822698 5.824304 5.007736 4.821891 5.823902 22 H 5.375874 6.288738 5.722289 5.375590 6.289221 23 H 5.640620 6.680808 5.658151 5.639510 6.679826 16 17 18 19 20 16 H 0.000000 17 C 3.386680 0.000000 18 H 4.288236 1.086315 0.000000 19 C 3.843580 1.410634 2.166334 0.000000 20 H 4.921475 2.166324 2.490286 1.086333 0.000000 21 C 5.004849 3.695295 3.834175 3.694945 3.833400 22 H 5.720238 3.742972 3.612822 3.742257 3.611327 23 H 5.654714 4.758034 4.892079 4.757832 4.891552 21 22 23 21 C 0.000000 22 H 1.093811 0.000000 23 H 1.104781 1.806228 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 1.101980 1.366029 0.286220 2 6 0 1.100960 -1.365908 0.285827 3 6 0 -0.754523 0.691409 -0.889347 4 1 0 -0.445606 1.342656 -1.694812 5 6 0 -0.754258 -0.692459 -0.888051 6 1 0 -0.447247 -1.344357 -1.693795 7 1 0 0.962850 -2.444326 0.238176 8 1 0 0.963294 2.444329 0.238003 9 8 0 -1.797542 -1.143801 -0.083042 10 8 0 -1.797205 1.144345 -0.084943 11 6 0 2.083012 0.778394 -0.706472 12 1 0 3.086745 1.138209 -0.445139 13 1 0 1.886479 1.172372 -1.711772 14 6 0 2.081728 -0.778720 -0.707499 15 1 0 3.085233 -1.140659 -0.448365 16 1 0 1.882763 -1.171040 -1.712992 17 6 0 0.813745 -0.705275 1.466609 18 1 0 0.373450 -1.245089 2.300169 19 6 0 0.813630 0.705359 1.466503 20 1 0 0.373066 1.245197 2.299928 21 6 0 -2.587968 0.000589 0.207517 22 1 0 -2.856491 0.001625 1.267855 23 1 0 -3.496387 0.000229 -0.421225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547055 0.9994679 0.9277365 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2831680267 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000408 0.000017 -0.000037 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383746 A.U. after 8 cycles NFock= 8 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 -0.000018302 0.000008600 -0.000035759 2 6 0.000021319 -0.000000409 0.000040119 3 6 0.000115620 0.000004247 -0.000001531 4 1 -0.000022254 -0.000009055 -0.000017330 5 6 -0.000040666 -0.000009483 -0.000070307 6 1 0.000022059 -0.000005035 0.000011855 7 1 -0.000011423 0.000002950 -0.000006775 8 1 0.000017651 0.000003479 0.000010441 9 8 -0.000003966 0.000006009 0.000016158 10 8 -0.000074832 0.000017309 0.000018100 11 6 0.000016464 0.000000407 -0.000000806 12 1 -0.000002997 0.000001759 -0.000007461 13 1 -0.000007911 -0.000002204 -0.000000281 14 6 -0.000024802 0.000005153 -0.000006130 15 1 0.000000215 0.000000799 0.000006315 16 1 0.000004778 0.000001407 0.000000061 17 6 -0.000000372 -0.000012169 -0.000034176 18 1 -0.000002626 -0.000001427 -0.000000770 19 6 0.000004734 -0.000003699 0.000038373 20 1 -0.000003130 -0.000002468 -0.000004768 21 6 -0.000009704 -0.000002227 0.000044475 22 1 -0.000003196 -0.000007252 0.000009286 23 1 0.000023341 0.000003308 -0.000009090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115620 RMS 0.000023897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075754 RMS 0.000009076 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00040 0.00197 0.00268 0.00458 Eigenvalues --- 0.01336 0.01434 0.01489 0.01593 0.02274 Eigenvalues --- 0.02401 0.02511 0.02788 0.03172 0.03484 Eigenvalues --- 0.03564 0.03984 0.04262 0.04619 0.05128 Eigenvalues --- 0.05131 0.05419 0.07101 0.07127 0.07366 Eigenvalues --- 0.07421 0.07827 0.08406 0.09125 0.09410 Eigenvalues --- 0.09544 0.09997 0.10478 0.10895 0.11675 Eigenvalues --- 0.11714 0.12589 0.14481 0.18508 0.18925 Eigenvalues --- 0.23097 0.25298 0.25698 0.25733 0.28473 Eigenvalues --- 0.29159 0.29736 0.30244 0.31294 0.31684 Eigenvalues --- 0.31839 0.32537 0.33693 0.35081 0.35083 Eigenvalues --- 0.35789 0.35866 0.37216 0.38571 0.38894 Eigenvalues --- 0.41346 0.41446 0.43671 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56864 -0.55561 0.17625 -0.17116 -0.15555 D63 R10 D23 D48 D18 1 0.15014 0.12406 -0.11992 0.11587 0.11381 RFO step: Lambda0=2.731481707D-12 Lambda=-5.08421181D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072923 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34377 0.00000 0.00000 -0.00501 -0.00501 4.33876 R2 2.05650 0.00000 0.00000 0.00002 0.00002 2.05652 R3 2.86166 0.00000 0.00000 0.00012 0.00012 2.86178 R4 2.61350 0.00003 0.00000 0.00032 0.00032 2.61382 R5 4.33953 0.00000 0.00000 0.00522 0.00522 4.34475 R6 2.05653 0.00000 0.00000 -0.00003 -0.00003 2.05650 R7 2.86179 0.00000 0.00000 -0.00016 -0.00016 2.86163 R8 2.61382 -0.00002 0.00000 -0.00033 -0.00033 2.61349 R9 2.04259 0.00000 0.00000 0.00013 0.00013 2.04271 R10 2.61513 0.00000 0.00000 0.00007 0.00007 2.61520 R11 2.63168 0.00008 0.00000 0.00087 0.00087 2.63255 R12 2.04270 0.00000 0.00000 -0.00012 -0.00012 2.04258 R13 2.63221 0.00002 0.00000 -0.00023 -0.00023 2.63198 R14 2.68503 0.00000 0.00000 0.00006 0.00006 2.68508 R15 2.68515 0.00000 0.00000 -0.00009 -0.00009 2.68506 R16 2.07461 0.00000 0.00000 -0.00005 -0.00005 2.07456 R17 2.07394 0.00000 0.00000 -0.00001 -0.00001 2.07394 R18 2.94252 0.00000 0.00000 -0.00003 -0.00003 2.94249 R19 2.07455 0.00000 0.00000 0.00005 0.00005 2.07460 R20 2.07399 0.00000 0.00000 -0.00001 -0.00001 2.07397 R21 2.05284 0.00000 0.00000 0.00003 0.00003 2.05287 R22 2.66571 0.00000 0.00000 0.00004 0.00004 2.66575 R23 2.05287 0.00000 0.00000 -0.00004 -0.00004 2.05283 R24 2.06700 0.00001 0.00000 0.00002 0.00002 2.06702 R25 2.08773 -0.00001 0.00000 -0.00007 -0.00007 2.08766 A1 1.73678 0.00001 0.00000 0.00021 0.00021 1.73699 A2 1.64495 0.00000 0.00000 0.00080 0.00080 1.64575 A3 1.69901 0.00000 0.00000 0.00096 0.00096 1.69997 A4 2.02419 0.00000 0.00000 -0.00025 -0.00025 2.02394 A5 2.07668 0.00000 0.00000 -0.00026 -0.00026 2.07642 A6 2.10499 0.00000 0.00000 -0.00031 -0.00032 2.10467 A7 1.73726 0.00000 0.00000 -0.00010 -0.00010 1.73716 A8 1.64507 0.00000 0.00000 -0.00084 -0.00084 1.64423 A9 1.69971 0.00000 0.00000 -0.00112 -0.00112 1.69859 A10 2.02383 0.00000 0.00000 0.00023 0.00023 2.02406 A11 2.07639 0.00000 0.00000 0.00028 0.00028 2.07667 A12 2.10509 0.00000 0.00000 0.00036 0.00036 2.10545 A13 1.54424 0.00001 0.00000 0.00190 0.00190 1.54614 A14 1.86801 0.00000 0.00000 0.00127 0.00127 1.86928 A15 1.78631 0.00000 0.00000 0.00012 0.00012 1.78642 A16 2.21824 -0.00001 0.00000 -0.00098 -0.00098 2.21726 A17 2.03583 0.00001 0.00000 -0.00043 -0.00043 2.03540 A18 1.90164 -0.00001 0.00000 -0.00042 -0.00042 1.90122 A19 1.86910 0.00000 0.00000 -0.00128 -0.00128 1.86782 A20 1.54552 0.00000 0.00000 -0.00163 -0.00163 1.54389 A21 1.78713 -0.00001 0.00000 -0.00040 -0.00040 1.78673 A22 2.21734 0.00000 0.00000 0.00108 0.00108 2.21842 A23 1.90120 0.00000 0.00000 0.00030 0.00030 1.90150 A24 2.03545 0.00001 0.00000 0.00046 0.00046 2.03591 A25 1.84822 0.00002 0.00000 -0.00013 -0.00013 1.84808 A26 1.84810 0.00000 0.00000 0.00004 0.00004 1.84814 A27 1.88502 0.00000 0.00000 -0.00003 -0.00003 1.88499 A28 1.92320 0.00000 0.00000 -0.00006 -0.00006 1.92315 A29 1.96920 -0.00001 0.00000 -0.00006 -0.00006 1.96914 A30 1.83809 0.00000 0.00000 0.00012 0.00012 1.83821 A31 1.90568 0.00000 0.00000 0.00010 0.00010 1.90578 A32 1.93717 0.00000 0.00000 -0.00006 -0.00006 1.93710 A33 1.96908 0.00001 0.00000 0.00011 0.00011 1.96919 A34 1.88529 -0.00001 0.00000 -0.00003 -0.00003 1.88527 A35 1.92295 0.00000 0.00000 0.00005 0.00005 1.92300 A36 1.90581 0.00000 0.00000 -0.00009 -0.00009 1.90573 A37 1.93716 0.00000 0.00000 0.00003 0.00003 1.93719 A38 1.83809 0.00000 0.00000 -0.00010 -0.00010 1.83798 A39 2.09656 -0.00001 0.00000 -0.00010 -0.00010 2.09645 A40 2.06869 0.00001 0.00000 0.00030 0.00030 2.06899 A41 2.09087 0.00000 0.00000 -0.00006 -0.00006 2.09082 A42 2.06889 -0.00001 0.00000 -0.00027 -0.00027 2.06862 A43 2.09659 0.00000 0.00000 0.00004 0.00004 2.09664 A44 2.09083 0.00000 0.00000 0.00002 0.00002 2.09085 A45 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A46 1.91301 0.00000 0.00000 -0.00003 -0.00003 1.91298 A47 1.91855 -0.00001 0.00000 -0.00035 -0.00035 1.91820 A48 1.91281 0.00001 0.00000 0.00032 0.00032 1.91313 A49 1.91849 -0.00001 0.00000 -0.00022 -0.00022 1.91827 A50 1.92819 0.00001 0.00000 0.00027 0.00027 1.92846 D1 0.93026 0.00000 0.00000 0.00015 0.00014 0.93040 D2 -3.10969 0.00000 0.00000 0.00007 0.00007 -3.10962 D3 -1.11114 -0.00001 0.00000 0.00013 0.00013 -1.11101 D4 -1.11605 0.00000 0.00000 0.00019 0.00019 -1.11586 D5 1.12719 0.00000 0.00000 0.00011 0.00011 1.12730 D6 3.12574 -0.00001 0.00000 0.00018 0.00018 3.12591 D7 3.04439 0.00000 0.00000 0.00019 0.00019 3.04458 D8 -0.99556 0.00000 0.00000 0.00012 0.00012 -0.99544 D9 1.00299 -0.00001 0.00000 0.00018 0.00018 1.00317 D10 2.96374 0.00000 0.00000 -0.00034 -0.00034 2.96339 D11 0.96454 0.00000 0.00000 -0.00045 -0.00045 0.96409 D12 -1.21145 0.00000 0.00000 -0.00028 -0.00028 -1.21172 D13 1.17062 -0.00001 0.00000 -0.00094 -0.00094 1.16968 D14 -0.82858 -0.00001 0.00000 -0.00105 -0.00105 -0.82963 D15 -3.00456 -0.00001 0.00000 -0.00088 -0.00088 -3.00544 D16 -1.55452 0.00000 0.00000 0.00122 0.00122 -1.55330 D17 2.72947 0.00000 0.00000 0.00111 0.00111 2.73058 D18 0.55348 0.00000 0.00000 0.00128 0.00128 0.55477 D19 1.15181 0.00000 0.00000 0.00013 0.00013 1.15193 D20 -1.74240 0.00000 0.00000 0.00106 0.00106 -1.74133 D21 2.98755 0.00000 0.00000 0.00089 0.00089 2.98844 D22 0.09335 0.00001 0.00000 0.00182 0.00182 0.09517 D23 -0.58278 0.00000 0.00000 -0.00134 -0.00134 -0.58411 D24 2.80621 0.00000 0.00000 -0.00040 -0.00040 2.80581 D25 3.11102 0.00000 0.00000 0.00012 0.00012 3.11114 D26 -0.92918 0.00000 0.00000 0.00039 0.00039 -0.92879 D27 1.11218 0.00000 0.00000 0.00045 0.00045 1.11263 D28 -1.12612 0.00000 0.00000 0.00015 0.00015 -1.12597 D29 1.11686 0.00000 0.00000 0.00042 0.00042 1.11728 D30 -3.12496 0.00001 0.00000 0.00048 0.00048 -3.12448 D31 0.99688 0.00000 0.00000 0.00016 0.00016 0.99704 D32 -3.04333 0.00000 0.00000 0.00043 0.00043 -3.04290 D33 -1.00196 0.00001 0.00000 0.00049 0.00049 -1.00147 D34 1.21401 0.00000 0.00000 -0.00026 -0.00026 1.21375 D35 -2.96090 0.00000 0.00000 -0.00031 -0.00031 -2.96121 D36 -0.96168 0.00000 0.00000 -0.00042 -0.00042 -0.96210 D37 3.00767 0.00000 0.00000 -0.00077 -0.00077 3.00690 D38 -1.16724 -0.00001 0.00000 -0.00082 -0.00082 -1.16806 D39 0.83198 -0.00001 0.00000 -0.00093 -0.00093 0.83105 D40 -0.55184 0.00000 0.00000 0.00151 0.00151 -0.55033 D41 1.55644 0.00000 0.00000 0.00146 0.00146 1.55790 D42 -2.72753 0.00000 0.00000 0.00135 0.00135 -2.72618 D43 1.74185 0.00000 0.00000 0.00065 0.00065 1.74250 D44 -1.15144 0.00000 0.00000 0.00002 0.00002 -1.15142 D45 -0.09481 0.00000 0.00000 0.00138 0.00138 -0.09344 D46 -2.98811 0.00000 0.00000 0.00075 0.00075 -2.98736 D47 -2.80615 -0.00001 0.00000 -0.00096 -0.00096 -2.80711 D48 0.58374 -0.00001 0.00000 -0.00159 -0.00159 0.58215 D49 -0.00076 0.00000 0.00000 -0.00018 -0.00018 -0.00094 D50 -1.77183 0.00001 0.00000 0.00256 0.00256 -1.76927 D51 1.92000 -0.00001 0.00000 -0.00112 -0.00112 1.91888 D52 1.76812 0.00002 0.00000 0.00296 0.00296 1.77108 D53 -0.00295 0.00002 0.00000 0.00571 0.00571 0.00275 D54 -2.59430 0.00000 0.00000 0.00202 0.00202 -2.59228 D55 -1.92026 0.00000 0.00000 -0.00073 -0.00073 -1.92099 D56 2.59186 0.00000 0.00000 0.00201 0.00201 2.59387 D57 0.00051 -0.00001 0.00000 -0.00167 -0.00167 -0.00116 D58 -2.15975 0.00002 0.00000 -0.00039 -0.00039 -2.16014 D59 2.47313 0.00000 0.00000 -0.00252 -0.00252 2.47061 D60 -0.18596 0.00002 0.00000 0.00094 0.00094 -0.18503 D61 2.16041 0.00000 0.00000 0.00017 0.00017 2.16057 D62 0.18518 0.00000 0.00000 0.00168 0.00168 0.18686 D63 -2.47068 -0.00001 0.00000 -0.00179 -0.00179 -2.47248 D64 -0.29855 0.00000 0.00000 -0.00111 -0.00111 -0.29966 D65 -2.37395 -0.00001 0.00000 -0.00147 -0.00147 -2.37542 D66 1.78673 -0.00002 0.00000 -0.00156 -0.00156 1.78517 D67 0.29884 -0.00001 0.00000 0.00013 0.00013 0.29897 D68 2.37436 0.00000 0.00000 0.00027 0.00027 2.37463 D69 -1.78649 0.00001 0.00000 0.00067 0.00067 -1.78582 D70 -0.00134 0.00000 0.00000 -0.00131 -0.00131 -0.00265 D71 -2.09787 0.00000 0.00000 -0.00129 -0.00129 -2.09916 D72 2.16657 0.00000 0.00000 -0.00114 -0.00114 2.16543 D73 2.09483 0.00000 0.00000 -0.00132 -0.00132 2.09352 D74 -0.00170 0.00000 0.00000 -0.00130 -0.00130 -0.00300 D75 -2.02045 0.00000 0.00000 -0.00114 -0.00114 -2.02159 D76 -2.16967 0.00000 0.00000 -0.00114 -0.00114 -2.17082 D77 2.01698 0.00000 0.00000 -0.00113 -0.00113 2.01585 D78 -0.00177 0.00000 0.00000 -0.00097 -0.00097 -0.00274 D79 -0.00111 0.00000 0.00000 0.00150 0.00150 0.00039 D80 2.89393 0.00000 0.00000 0.00057 0.00057 2.89450 D81 -2.89524 0.00000 0.00000 0.00088 0.00088 -2.89436 D82 -0.00020 0.00000 0.00000 -0.00005 -0.00005 -0.00025 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002834 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-2.541917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105267 1.365565 0.355963 2 6 0 1.107392 -1.366422 0.357135 3 6 0 -0.715172 0.691667 -0.870145 4 1 0 -0.385197 1.342327 -1.667784 5 6 0 -0.716369 -0.692236 -0.869819 6 1 0 -0.385640 -1.344801 -1.665491 7 1 0 0.970693 -2.444819 0.305468 8 1 0 0.968116 2.443902 0.304031 9 8 0 -1.781365 -1.143385 -0.093871 10 8 0 -1.780623 1.144743 -0.095408 11 6 0 2.114904 0.778463 -0.608045 12 1 0 3.110416 1.139033 -0.317994 13 1 0 1.946977 1.172109 -1.618642 14 6 0 2.114616 -0.778636 -0.608860 15 1 0 3.110895 -1.139830 -0.322159 16 1 0 1.943780 -1.171255 -1.619388 17 6 0 0.785776 -0.705496 1.528641 18 1 0 0.322290 -1.245391 2.349499 19 6 0 0.784858 0.705160 1.528297 20 1 0 0.320485 1.244879 2.348744 21 6 0 -2.579595 0.001126 0.174150 22 1 0 -2.878611 0.001837 1.226305 23 1 0 -3.469284 0.000933 -0.480766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731988 0.000000 3 C 2.295971 3.010595 0.000000 4 H 2.513479 3.696679 1.080958 0.000000 5 C 3.009227 2.299140 1.383903 2.210401 0.000000 6 H 3.695290 2.514085 2.210965 2.687129 1.080887 7 H 3.813094 1.088254 3.749900 4.480473 2.701671 8 H 1.088263 3.813238 2.698606 2.633055 3.748436 9 O 3.850952 2.932247 2.259819 3.256571 1.392784 10 O 2.929310 3.853747 1.393083 2.111544 2.259832 11 C 1.514387 2.558746 2.843512 2.773354 3.201185 12 H 2.127476 3.277988 3.891032 3.752675 4.278123 13 H 2.155219 3.324565 2.806797 2.338894 3.336155 14 C 2.558763 1.514312 3.199650 3.445123 2.844300 15 H 3.280152 2.127630 4.277085 4.493826 3.892072 16 H 3.322736 2.155059 3.331947 3.427036 2.804943 17 C 2.401362 1.382999 3.155801 3.972642 2.830057 18 H 3.377030 2.144889 3.898029 4.830672 3.427653 19 C 1.383172 2.401478 2.828922 3.462650 3.155529 20 H 2.145140 3.377073 3.426351 4.079213 3.897003 21 C 3.933569 3.936692 2.245768 3.163373 2.245492 22 H 4.299830 4.303000 3.090540 4.048429 3.090431 23 H 4.846530 4.849505 2.865984 3.566503 2.865377 6 7 8 9 10 6 H 0.000000 7 H 2.633316 0.000000 8 H 4.479502 4.888721 0.000000 9 O 2.111541 3.070346 4.537245 0.000000 10 O 3.257141 4.540418 3.066419 2.288128 0.000000 11 C 3.446616 3.540236 2.218264 4.374790 3.946148 12 H 4.495285 4.220322 2.584385 5.402702 4.896104 13 H 3.431928 4.211591 2.504456 4.646178 4.026908 14 C 2.772777 2.218270 3.540139 3.946762 4.374461 15 H 3.751307 2.584062 4.222174 4.897585 5.403483 16 H 2.336331 2.504782 4.209611 4.025505 4.643010 17 C 3.461705 2.134383 3.384024 3.068306 3.556306 18 H 4.078136 2.457055 4.267541 3.225807 4.014045 19 C 3.971484 3.384112 2.134393 3.554441 3.067791 20 H 4.828989 4.267508 2.457220 4.010979 3.224680 21 C 3.163738 4.313286 4.309324 1.420884 1.420873 22 H 4.048558 4.653086 4.648825 2.063576 2.063671 23 H 3.566992 5.129645 5.125867 2.075625 2.075663 11 12 13 14 15 11 C 0.000000 12 H 1.097809 0.000000 13 H 1.097480 1.745385 0.000000 14 C 1.557099 2.180292 2.202990 0.000000 15 H 2.180270 2.278867 2.894933 1.097830 0.000000 16 H 2.203065 2.896912 2.343366 1.097498 1.745264 17 C 2.921326 3.495182 3.844370 2.517951 3.003379 18 H 4.007059 4.535928 4.922404 3.490299 3.863317 19 C 2.517609 3.000875 3.387003 2.921874 3.498374 20 H 3.489998 3.860882 4.288464 4.007611 4.539488 21 C 4.822282 5.823509 5.007511 4.822526 5.824928 22 H 5.376168 6.288602 5.722723 5.376736 6.290892 23 H 5.639495 6.679387 5.657057 5.639510 6.680213 16 17 18 19 20 16 H 0.000000 17 C 3.386443 0.000000 18 H 4.287983 1.086331 0.000000 19 C 3.843430 1.410656 2.166331 0.000000 20 H 4.921267 2.166339 2.490271 1.086312 0.000000 21 C 5.005216 3.695900 3.834956 3.694445 3.832264 22 H 5.720977 3.744256 3.614265 3.742575 3.610989 23 H 5.654357 4.758391 4.892827 4.757099 4.890386 21 22 23 21 C 0.000000 22 H 1.093819 0.000000 23 H 1.104745 1.806374 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 1.099774 1.365737 0.286969 2 6 0 1.103273 -1.366248 0.285129 3 6 0 -0.754077 0.692196 -0.888216 4 1 0 -0.446971 1.343878 -1.694111 5 6 0 -0.754584 -0.691707 -0.889352 6 1 0 -0.446029 -1.343251 -1.694709 7 1 0 0.965706 -2.444661 0.236160 8 1 0 0.960686 2.444056 0.240078 9 8 0 -1.797129 -1.144238 -0.084265 10 8 0 -1.797554 1.143890 -0.083350 11 6 0 2.082205 0.780189 -0.705670 12 1 0 3.085298 1.140969 -0.443323 13 1 0 1.885746 1.174824 -1.710722 14 6 0 2.082660 -0.776908 -0.708158 15 1 0 3.086780 -1.137888 -0.449962 16 1 0 1.883681 -1.168539 -1.713909 17 6 0 0.814386 -0.706740 1.465925 18 1 0 0.374422 -1.247752 2.298903 19 6 0 0.812767 0.703915 1.467131 20 1 0 0.371372 1.242517 2.300889 21 6 0 -2.588072 -0.000431 0.207323 22 1 0 -2.857397 -0.000997 1.267466 23 1 0 -3.495817 -0.000389 -0.422328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547165 0.9994594 0.9277195 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2767787479 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000529 0.000022 -0.000262 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383747 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.000025812 -0.000004270 0.000042955 2 6 -0.000023047 0.000001727 -0.000028470 3 6 -0.000099187 -0.000015921 -0.000013001 4 1 0.000020565 0.000006441 0.000016368 5 6 -0.000005196 0.000021475 0.000067421 6 1 -0.000019097 0.000007305 -0.000010615 7 1 0.000008923 -0.000002364 0.000009719 8 1 -0.000011683 -0.000001805 -0.000007271 9 8 0.000045368 -0.000018411 -0.000016016 10 8 0.000056627 -0.000030957 -0.000004323 11 6 -0.000014640 -0.000001664 -0.000002000 12 1 0.000002447 0.000001048 -0.000003503 13 1 -0.000002603 -0.000000191 -0.000000955 14 6 0.000017387 -0.000006526 0.000001094 15 1 -0.000001710 0.000000586 -0.000001887 16 1 0.000000696 -0.000001996 -0.000003184 17 6 0.000006272 0.000006836 0.000019706 18 1 0.000003332 0.000002148 -0.000000005 19 6 -0.000012524 0.000002431 -0.000034680 20 1 0.000001932 0.000001553 0.000002274 21 6 0.000019945 0.000031223 -0.000046065 22 1 0.000007559 0.000001505 -0.000003425 23 1 -0.000027179 -0.000000174 0.000015864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099187 RMS 0.000022419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067380 RMS 0.000009304 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 --- -0.03889 0.00029 0.00180 0.00357 0.00496 Eigenvalues --- 0.01337 0.01434 0.01488 0.01594 0.02274 Eigenvalues --- 0.02406 0.02515 0.02784 0.03172 0.03491 Eigenvalues --- 0.03571 0.03984 0.04261 0.04625 0.05124 Eigenvalues --- 0.05131 0.05418 0.07082 0.07114 0.07366 Eigenvalues --- 0.07407 0.07830 0.08406 0.09125 0.09404 Eigenvalues --- 0.09553 0.10033 0.10479 0.10901 0.11675 Eigenvalues --- 0.11713 0.12592 0.14481 0.18508 0.18920 Eigenvalues --- 0.23101 0.25298 0.25716 0.25745 0.28473 Eigenvalues --- 0.29164 0.29736 0.30244 0.31294 0.31685 Eigenvalues --- 0.31847 0.32542 0.33702 0.35081 0.35083 Eigenvalues --- 0.35789 0.35867 0.37291 0.38571 0.38913 Eigenvalues --- 0.41357 0.41453 0.43671 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56268 -0.56162 0.17437 -0.17310 -0.15200 D63 R10 D23 D48 D40 1 0.15049 0.12381 -0.11833 0.11773 -0.11282 RFO step: Lambda0=2.650634504D-09 Lambda=-3.82427450D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192749 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33876 0.00000 0.00000 0.00404 0.00404 4.34279 R2 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R3 2.86178 0.00000 0.00000 -0.00008 -0.00008 2.86170 R4 2.61382 -0.00002 0.00000 -0.00016 -0.00016 2.61366 R5 4.34475 0.00000 0.00000 -0.00406 -0.00406 4.34068 R6 2.05650 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86163 0.00000 0.00000 0.00009 0.00009 2.86172 R8 2.61349 0.00001 0.00000 0.00018 0.00018 2.61367 R9 2.04271 0.00000 0.00000 -0.00009 -0.00009 2.04262 R10 2.61520 -0.00002 0.00000 -0.00004 -0.00004 2.61516 R11 2.63255 -0.00007 0.00000 -0.00049 -0.00049 2.63206 R12 2.04258 0.00000 0.00000 0.00007 0.00007 2.04265 R13 2.63198 -0.00005 0.00000 0.00025 0.00025 2.63223 R14 2.68508 0.00001 0.00000 -0.00004 -0.00004 2.68504 R15 2.68506 -0.00002 0.00000 0.00013 0.00013 2.68519 R16 2.07456 0.00000 0.00000 0.00001 0.00001 2.07457 R17 2.07394 0.00000 0.00000 0.00004 0.00004 2.07398 R18 2.94249 0.00000 0.00000 0.00001 0.00001 2.94250 R19 2.07460 0.00000 0.00000 -0.00001 -0.00001 2.07458 R20 2.07397 0.00000 0.00000 -0.00004 -0.00004 2.07393 R21 2.05287 0.00000 0.00000 -0.00001 -0.00001 2.05285 R22 2.66575 0.00000 0.00000 -0.00001 -0.00001 2.66574 R23 2.05283 0.00000 0.00000 0.00002 0.00002 2.05286 R24 2.06702 -0.00001 0.00000 0.00003 0.00003 2.06705 R25 2.08766 0.00001 0.00000 -0.00001 -0.00001 2.08766 A1 1.73699 0.00000 0.00000 0.00033 0.00033 1.73732 A2 1.64575 0.00000 0.00000 -0.00128 -0.00128 1.64447 A3 1.69997 0.00000 0.00000 -0.00092 -0.00092 1.69905 A4 2.02394 0.00000 0.00000 0.00003 0.00003 2.02397 A5 2.07642 0.00000 0.00000 0.00010 0.00010 2.07652 A6 2.10467 0.00000 0.00000 0.00066 0.00066 2.10533 A7 1.73716 0.00001 0.00000 -0.00038 -0.00038 1.73679 A8 1.64423 0.00001 0.00000 0.00126 0.00126 1.64548 A9 1.69859 -0.00001 0.00000 0.00105 0.00105 1.69965 A10 2.02406 0.00000 0.00000 -0.00001 -0.00001 2.02405 A11 2.07667 0.00000 0.00000 -0.00012 -0.00012 2.07655 A12 2.10545 0.00000 0.00000 -0.00069 -0.00069 2.10476 A13 1.54614 -0.00001 0.00000 -0.00156 -0.00156 1.54458 A14 1.86928 0.00000 0.00000 -0.00095 -0.00095 1.86833 A15 1.78642 -0.00002 0.00000 0.00062 0.00062 1.78704 A16 2.21726 0.00000 0.00000 0.00066 0.00065 2.21791 A17 2.03540 0.00000 0.00000 0.00022 0.00022 2.03562 A18 1.90122 0.00001 0.00000 0.00024 0.00024 1.90145 A19 1.86782 0.00000 0.00000 0.00095 0.00095 1.86877 A20 1.54389 0.00001 0.00000 0.00149 0.00150 1.54538 A21 1.78673 -0.00001 0.00000 -0.00034 -0.00034 1.78639 A22 2.21842 -0.00001 0.00000 -0.00072 -0.00072 2.21770 A23 1.90150 0.00001 0.00000 -0.00010 -0.00010 1.90140 A24 2.03591 0.00000 0.00000 -0.00040 -0.00040 2.03551 A25 1.84808 -0.00002 0.00000 0.00028 0.00028 1.84836 A26 1.84814 0.00000 0.00000 0.00018 0.00018 1.84832 A27 1.88499 0.00000 0.00000 0.00032 0.00032 1.88531 A28 1.92315 0.00000 0.00000 -0.00018 -0.00018 1.92297 A29 1.96914 0.00000 0.00000 -0.00001 -0.00001 1.96913 A30 1.83821 0.00000 0.00000 -0.00019 -0.00020 1.83802 A31 1.90578 0.00000 0.00000 -0.00002 -0.00001 1.90576 A32 1.93710 0.00000 0.00000 0.00008 0.00008 1.93718 A33 1.96919 -0.00001 0.00000 0.00000 -0.00001 1.96919 A34 1.88527 0.00000 0.00000 -0.00031 -0.00031 1.88496 A35 1.92300 0.00000 0.00000 0.00019 0.00019 1.92319 A36 1.90573 0.00000 0.00000 0.00000 0.00000 1.90572 A37 1.93719 0.00000 0.00000 -0.00007 -0.00007 1.93712 A38 1.83798 0.00000 0.00000 0.00019 0.00019 1.83818 A39 2.09645 0.00000 0.00000 0.00017 0.00017 2.09663 A40 2.06899 -0.00001 0.00000 -0.00028 -0.00028 2.06871 A41 2.09082 0.00000 0.00000 0.00004 0.00004 2.09085 A42 2.06862 0.00001 0.00000 0.00026 0.00026 2.06888 A43 2.09664 0.00000 0.00000 -0.00016 -0.00016 2.09648 A44 2.09085 0.00000 0.00000 -0.00002 -0.00001 2.09084 A45 1.87196 0.00000 0.00000 0.00009 0.00009 1.87205 A46 1.91298 -0.00001 0.00000 0.00006 0.00006 1.91304 A47 1.91820 0.00002 0.00000 0.00014 0.00014 1.91834 A48 1.91313 -0.00001 0.00000 -0.00015 -0.00015 1.91297 A49 1.91827 0.00001 0.00000 0.00000 0.00000 1.91827 A50 1.92846 -0.00001 0.00000 -0.00013 -0.00013 1.92833 D1 0.93040 0.00000 0.00000 -0.00145 -0.00145 0.92895 D2 -3.10962 0.00000 0.00000 -0.00154 -0.00154 -3.11116 D3 -1.11101 0.00000 0.00000 -0.00137 -0.00137 -1.11238 D4 -1.11586 0.00000 0.00000 -0.00125 -0.00125 -1.11712 D5 1.12730 0.00000 0.00000 -0.00134 -0.00134 1.12596 D6 3.12591 0.00000 0.00000 -0.00117 -0.00117 3.12475 D7 3.04458 0.00000 0.00000 -0.00152 -0.00152 3.04306 D8 -0.99544 0.00000 0.00000 -0.00160 -0.00160 -0.99704 D9 1.00317 0.00000 0.00000 -0.00143 -0.00143 1.00174 D10 2.96339 0.00000 0.00000 -0.00253 -0.00253 2.96086 D11 0.96409 0.00000 0.00000 -0.00238 -0.00238 0.96171 D12 -1.21172 0.00000 0.00000 -0.00234 -0.00234 -1.21406 D13 1.16968 0.00000 0.00000 -0.00225 -0.00225 1.16743 D14 -0.82963 0.00000 0.00000 -0.00211 -0.00211 -0.83173 D15 -3.00544 0.00000 0.00000 -0.00206 -0.00206 -3.00750 D16 -1.55330 0.00000 0.00000 -0.00428 -0.00428 -1.55758 D17 2.73058 0.00000 0.00000 -0.00413 -0.00413 2.72645 D18 0.55477 0.00000 0.00000 -0.00408 -0.00408 0.55068 D19 1.15193 0.00000 0.00000 -0.00063 -0.00063 1.15130 D20 -1.74133 0.00000 0.00000 -0.00101 -0.00101 -1.74234 D21 2.98844 0.00000 0.00000 -0.00077 -0.00077 2.98767 D22 0.09517 -0.00001 0.00000 -0.00115 -0.00115 0.09402 D23 -0.58411 0.00000 0.00000 0.00130 0.00130 -0.58281 D24 2.80581 0.00000 0.00000 0.00092 0.00092 2.80673 D25 3.11114 0.00000 0.00000 -0.00157 -0.00157 3.10957 D26 -0.92879 0.00000 0.00000 -0.00159 -0.00159 -0.93038 D27 1.11263 -0.00001 0.00000 -0.00168 -0.00168 1.11096 D28 -1.12597 0.00000 0.00000 -0.00136 -0.00136 -1.12733 D29 1.11728 0.00000 0.00000 -0.00138 -0.00138 1.11590 D30 -3.12448 -0.00001 0.00000 -0.00147 -0.00147 -3.12595 D31 0.99704 0.00000 0.00000 -0.00164 -0.00165 0.99539 D32 -3.04290 0.00000 0.00000 -0.00166 -0.00166 -3.04455 D33 -1.00147 -0.00001 0.00000 -0.00175 -0.00175 -1.00322 D34 1.21375 0.00000 0.00000 -0.00232 -0.00233 1.21142 D35 -2.96121 0.00000 0.00000 -0.00254 -0.00254 -2.96375 D36 -0.96210 0.00000 0.00000 -0.00238 -0.00238 -0.96448 D37 3.00690 0.00000 0.00000 -0.00210 -0.00210 3.00480 D38 -1.16806 0.00000 0.00000 -0.00232 -0.00232 -1.17038 D39 0.83105 0.00001 0.00000 -0.00216 -0.00216 0.82889 D40 -0.55033 0.00000 0.00000 -0.00421 -0.00421 -0.55454 D41 1.55790 0.00000 0.00000 -0.00443 -0.00443 1.55347 D42 -2.72618 0.00000 0.00000 -0.00427 -0.00427 -2.73045 D43 1.74250 0.00000 0.00000 -0.00083 -0.00082 1.74168 D44 -1.15142 0.00000 0.00000 -0.00055 -0.00055 -1.15197 D45 -0.09344 0.00000 0.00000 -0.00099 -0.00099 -0.09442 D46 -2.98736 0.00000 0.00000 -0.00071 -0.00071 -2.98807 D47 -2.80711 0.00000 0.00000 0.00116 0.00116 -2.80595 D48 0.58215 0.00000 0.00000 0.00144 0.00144 0.58359 D49 -0.00094 0.00000 0.00000 0.00194 0.00194 0.00099 D50 -1.76927 -0.00001 0.00000 -0.00052 -0.00052 -1.76979 D51 1.91888 -0.00001 0.00000 0.00196 0.00196 1.92084 D52 1.77108 -0.00001 0.00000 -0.00064 -0.00064 1.77044 D53 0.00275 -0.00002 0.00000 -0.00310 -0.00310 -0.00034 D54 -2.59228 -0.00001 0.00000 -0.00061 -0.00061 -2.59290 D55 -1.92099 0.00001 0.00000 0.00157 0.00157 -1.91942 D56 2.59387 0.00000 0.00000 -0.00089 -0.00089 2.59298 D57 -0.00116 0.00001 0.00000 0.00159 0.00159 0.00043 D58 -2.16014 -0.00001 0.00000 0.00062 0.00062 -2.15952 D59 2.47061 0.00001 0.00000 0.00203 0.00203 2.47264 D60 -0.18503 -0.00001 0.00000 -0.00007 -0.00007 -0.18510 D61 2.16057 0.00000 0.00000 -0.00155 -0.00155 2.15902 D62 0.18686 0.00000 0.00000 -0.00243 -0.00243 0.18443 D63 -2.47248 0.00000 0.00000 -0.00011 -0.00011 -2.47259 D64 -0.29966 -0.00001 0.00000 0.00239 0.00239 -0.29727 D65 -2.37542 0.00001 0.00000 0.00249 0.00249 -2.37293 D66 1.78517 0.00002 0.00000 0.00253 0.00253 1.78769 D67 0.29897 0.00001 0.00000 -0.00144 -0.00144 0.29753 D68 2.37463 0.00000 0.00000 -0.00140 -0.00140 2.37323 D69 -1.78582 -0.00001 0.00000 -0.00166 -0.00166 -1.78749 D70 -0.00265 0.00000 0.00000 0.00514 0.00514 0.00249 D71 -2.09916 0.00000 0.00000 0.00553 0.00553 -2.09363 D72 2.16543 0.00000 0.00000 0.00534 0.00534 2.17077 D73 2.09352 0.00000 0.00000 0.00553 0.00553 2.09905 D74 -0.00300 0.00000 0.00000 0.00592 0.00592 0.00293 D75 -2.02159 0.00000 0.00000 0.00573 0.00573 -2.01586 D76 -2.17082 0.00000 0.00000 0.00533 0.00533 -2.16549 D77 2.01585 0.00000 0.00000 0.00572 0.00572 2.02157 D78 -0.00274 0.00000 0.00000 0.00553 0.00553 0.00279 D79 0.00039 0.00000 0.00000 -0.00004 -0.00004 0.00035 D80 2.89450 0.00000 0.00000 0.00032 0.00032 2.89481 D81 -2.89436 0.00000 0.00000 0.00022 0.00022 -2.89414 D82 -0.00025 0.00000 0.00000 0.00058 0.00058 0.00033 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009346 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-1.898762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106961 1.366082 0.356510 2 6 0 1.105325 -1.365886 0.356492 3 6 0 -0.715865 0.692359 -0.870154 4 1 0 -0.385349 1.344426 -1.666355 5 6 0 -0.715502 -0.691523 -0.870695 6 1 0 -0.384859 -1.342618 -1.667658 7 1 0 0.967781 -2.444168 0.304596 8 1 0 0.970615 2.444526 0.304750 9 8 0 -1.781062 -1.144266 -0.096218 10 8 0 -1.781244 1.143976 -0.094930 11 6 0 2.114563 0.778085 -0.609019 12 1 0 3.110716 1.139515 -0.322229 13 1 0 1.943876 1.170281 -1.619743 14 6 0 2.114989 -0.779019 -0.607587 15 1 0 3.110513 -1.139335 -0.317213 16 1 0 1.947336 -1.173099 -1.618057 17 6 0 0.784431 -0.705091 1.528380 18 1 0 0.319890 -1.244571 2.348906 19 6 0 0.785501 0.705558 1.528390 20 1 0 0.322043 1.245718 2.349081 21 6 0 -2.579298 -0.000408 0.174446 22 1 0 -2.876636 -0.000991 1.227092 23 1 0 -3.470116 -0.000078 -0.478926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731968 0.000000 3 C 2.298108 3.009613 0.000000 4 H 2.513849 3.695918 1.080911 0.000000 5 C 3.010172 2.296990 1.383882 2.210693 0.000000 6 H 3.695921 2.513637 2.210591 2.687044 1.080926 7 H 3.813144 1.088257 3.748667 4.479849 2.699355 8 H 1.088261 3.813144 2.700871 2.633271 3.749595 9 O 3.853244 2.930068 2.259826 3.256829 1.392914 10 O 2.931699 3.851685 1.392826 2.111417 2.259795 11 C 1.514347 2.558785 2.843741 2.772771 3.199607 12 H 2.127687 3.280135 3.891387 3.751150 4.277085 13 H 2.155073 3.322772 2.804374 2.336191 3.331618 14 C 2.558722 1.514358 3.201192 3.446984 2.844039 15 H 3.277993 2.127436 4.278086 4.495587 3.891693 16 H 3.324543 2.155224 3.336455 3.432446 2.807343 17 C 2.401471 1.383093 3.155427 3.971805 2.829407 18 H 3.377074 2.145073 3.897029 4.829346 3.426912 19 C 1.383088 2.401356 2.829715 3.461999 3.156018 20 H 2.144977 3.377043 3.427380 4.078465 3.898250 21 C 3.935600 3.933715 2.245773 3.163943 2.245816 22 H 4.300680 4.298476 3.090001 4.048295 3.089991 23 H 4.849122 4.847476 2.866780 3.568399 2.866963 6 7 8 9 10 6 H 0.000000 7 H 2.633028 0.000000 8 H 4.479974 4.888695 0.000000 9 O 2.111434 3.067008 4.540037 0.000000 10 O 3.256765 4.537790 3.069838 2.288243 0.000000 11 C 3.444590 3.540157 2.218247 4.374276 3.946578 12 H 4.493351 4.222305 2.583832 5.403354 4.897240 13 H 3.426363 4.209523 2.504917 4.642566 4.025204 14 C 2.773199 2.218307 3.540225 3.946406 4.375084 15 H 3.752686 2.584674 4.220197 4.896568 5.402982 16 H 2.338873 2.504344 4.211696 4.027130 4.646619 17 C 3.462418 2.134398 3.384084 3.068216 3.554838 18 H 4.079102 2.457233 4.267488 3.225321 4.011515 19 C 3.972341 3.384031 2.134379 3.556466 3.068478 20 H 4.830465 4.267570 2.457046 4.014295 3.226044 21 C 3.163927 4.309370 4.312374 1.420862 1.420939 22 H 4.048271 4.647542 4.651087 2.063615 2.063631 23 H 3.568517 5.126638 5.129360 2.075701 2.075717 11 12 13 14 15 11 C 0.000000 12 H 1.097817 0.000000 13 H 1.097504 1.745280 0.000000 14 C 1.557104 2.180292 2.203069 0.000000 15 H 2.180268 2.278855 2.896887 1.097822 0.000000 16 H 2.203007 2.894962 2.343384 1.097478 1.745370 17 C 2.921907 3.498418 3.843438 2.517580 3.000908 18 H 4.007656 4.539552 4.921281 3.489981 3.860938 19 C 2.517972 3.003287 3.386523 2.921284 3.495077 20 H 3.490296 3.863143 4.288076 4.007006 4.535766 21 C 4.822053 5.824291 5.004870 4.822254 5.823473 22 H 5.374972 6.288841 5.719588 5.374727 6.287023 23 H 5.640133 6.680612 5.655309 5.640630 6.680475 16 17 18 19 20 16 H 0.000000 17 C 3.386953 0.000000 18 H 4.288412 1.086323 0.000000 19 C 3.844391 1.410649 2.166343 0.000000 20 H 4.922442 2.166335 2.490289 1.086324 0.000000 21 C 5.007862 3.693831 3.831645 3.695054 3.834012 22 H 5.721836 3.740312 3.608702 3.741823 3.611743 23 H 5.658833 4.756836 4.889739 4.757890 4.891841 21 22 23 21 C 0.000000 22 H 1.093835 0.000000 23 H 1.104741 1.806300 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 1.102398 1.366109 0.285475 2 6 0 1.100463 -1.365858 0.286712 3 6 0 -0.754371 0.692070 -0.888996 4 1 0 -0.446369 1.343747 -1.694490 5 6 0 -0.754175 -0.691812 -0.888934 6 1 0 -0.446210 -1.343297 -1.694618 7 1 0 0.961392 -2.444146 0.239193 8 1 0 0.964764 2.444547 0.237104 9 8 0 -1.797520 -1.144085 -0.084516 10 8 0 -1.797415 1.144157 -0.084235 11 6 0 2.082305 0.777565 -0.707825 12 1 0 3.086189 1.139000 -0.449402 13 1 0 1.883225 1.169339 -1.713507 14 6 0 2.082601 -0.779538 -0.705717 15 1 0 3.085879 -1.139847 -0.443375 16 1 0 1.886474 -1.174041 -1.710883 17 6 0 0.812817 -0.704509 1.466892 18 1 0 0.371542 -1.243572 2.300430 19 6 0 0.814042 0.706139 1.466247 20 1 0 0.373972 1.246716 2.299443 21 6 0 -2.587679 -0.000011 0.208046 22 1 0 -2.855213 -0.000096 1.268659 23 1 0 -3.496569 0.000141 -0.419944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545905 0.9994869 0.9277617 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2769952785 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000688 0.000006 0.000270 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383847 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 -0.000003811 -0.000007804 0.000010163 2 6 0.000005522 -0.000005301 -0.000000949 3 6 -0.000041617 -0.000006123 0.000008926 4 1 -0.000000865 0.000000471 0.000001521 5 6 -0.000032485 0.000012925 0.000018763 6 1 -0.000001028 0.000001632 0.000000804 7 1 0.000002325 -0.000000967 0.000002276 8 1 -0.000002048 -0.000000252 -0.000000591 9 8 0.000035766 -0.000004680 -0.000000695 10 8 0.000041168 -0.000013885 0.000003157 11 6 -0.000003941 0.000001481 -0.000000916 12 1 -0.000000077 -0.000000431 0.000002815 13 1 0.000003146 0.000000778 -0.000001600 14 6 0.000005232 -0.000000735 -0.000000288 15 1 0.000000133 -0.000001294 -0.000007673 16 1 -0.000005398 -0.000000027 -0.000001814 17 6 -0.000006390 0.000005923 0.000004843 18 1 0.000002269 0.000001002 0.000000009 19 6 0.000002717 0.000003418 -0.000013436 20 1 0.000000294 0.000000167 0.000000742 21 6 0.000011581 0.000013537 -0.000032148 22 1 0.000001758 0.000000453 -0.000002184 23 1 -0.000014253 -0.000000288 0.000008274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041617 RMS 0.000011409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043045 RMS 0.000005661 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03885 0.00062 0.00197 0.00349 0.00489 Eigenvalues --- 0.01337 0.01432 0.01486 0.01595 0.02272 Eigenvalues --- 0.02411 0.02514 0.02777 0.03171 0.03475 Eigenvalues --- 0.03568 0.03983 0.04261 0.04622 0.05118 Eigenvalues --- 0.05131 0.05415 0.07041 0.07111 0.07366 Eigenvalues --- 0.07394 0.07833 0.08405 0.09122 0.09399 Eigenvalues --- 0.09561 0.10052 0.10480 0.10905 0.11676 Eigenvalues --- 0.11713 0.12596 0.14482 0.18507 0.18909 Eigenvalues --- 0.23090 0.25299 0.25722 0.25772 0.28474 Eigenvalues --- 0.29169 0.29736 0.30244 0.31294 0.31686 Eigenvalues --- 0.31857 0.32548 0.33706 0.35081 0.35083 Eigenvalues --- 0.35789 0.35868 0.37291 0.38571 0.38914 Eigenvalues --- 0.41354 0.41463 0.43671 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56381 -0.56081 0.17447 -0.17228 -0.15400 D63 R10 D23 D48 D18 1 0.15195 0.12368 -0.11860 0.11750 0.11267 RFO step: Lambda0=1.196329945D-09 Lambda=-1.33803345D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098942 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34279 0.00000 0.00000 -0.00111 -0.00111 4.34168 R2 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R3 2.86170 0.00000 0.00000 0.00001 0.00001 2.86172 R4 2.61366 -0.00001 0.00000 0.00000 0.00000 2.61366 R5 4.34068 0.00000 0.00000 0.00082 0.00082 4.34150 R6 2.05651 0.00000 0.00000 0.00001 0.00001 2.05651 R7 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R8 2.61367 0.00001 0.00000 0.00000 0.00000 2.61367 R9 2.04262 0.00000 0.00000 0.00002 0.00002 2.04264 R10 2.61516 -0.00001 0.00000 0.00001 0.00001 2.61517 R11 2.63206 -0.00004 0.00000 0.00001 0.00001 2.63207 R12 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R13 2.63223 -0.00003 0.00000 -0.00015 -0.00015 2.63208 R14 2.68504 0.00000 0.00000 0.00006 0.00006 2.68510 R15 2.68519 -0.00001 0.00000 -0.00013 -0.00013 2.68505 R16 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R17 2.07398 0.00000 0.00000 -0.00002 -0.00002 2.07396 R18 2.94250 0.00000 0.00000 0.00000 0.00000 2.94250 R19 2.07458 0.00000 0.00000 -0.00001 -0.00001 2.07458 R20 2.07393 0.00000 0.00000 0.00003 0.00003 2.07396 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.66574 0.00000 0.00000 -0.00002 -0.00002 2.66572 R23 2.05286 0.00000 0.00000 0.00000 0.00000 2.05285 R24 2.06705 0.00000 0.00000 -0.00003 -0.00003 2.06702 R25 2.08766 0.00001 0.00000 0.00004 0.00004 2.08770 A1 1.73732 0.00000 0.00000 -0.00024 -0.00024 1.73708 A2 1.64447 0.00000 0.00000 0.00055 0.00055 1.64502 A3 1.69905 0.00000 0.00000 0.00023 0.00023 1.69928 A4 2.02397 0.00000 0.00000 0.00004 0.00004 2.02401 A5 2.07652 0.00000 0.00000 0.00001 0.00001 2.07653 A6 2.10533 0.00000 0.00000 -0.00028 -0.00028 2.10505 A7 1.73679 0.00000 0.00000 0.00028 0.00028 1.73706 A8 1.64548 0.00000 0.00000 -0.00046 -0.00046 1.64503 A9 1.69965 0.00000 0.00000 -0.00033 -0.00033 1.69932 A10 2.02405 0.00000 0.00000 -0.00004 -0.00004 2.02400 A11 2.07655 0.00000 0.00000 -0.00003 -0.00003 2.07652 A12 2.10476 0.00000 0.00000 0.00030 0.00030 2.10505 A13 1.54458 0.00000 0.00000 0.00042 0.00042 1.54500 A14 1.86833 0.00000 0.00000 0.00021 0.00021 1.86854 A15 1.78704 -0.00001 0.00000 -0.00047 -0.00047 1.78658 A16 2.21791 0.00000 0.00000 -0.00010 -0.00010 2.21781 A17 2.03562 0.00000 0.00000 0.00003 0.00003 2.03565 A18 1.90145 0.00001 0.00000 -0.00005 -0.00005 1.90140 A19 1.86877 0.00000 0.00000 -0.00020 -0.00020 1.86857 A20 1.54538 0.00000 0.00000 -0.00034 -0.00034 1.54504 A21 1.78639 -0.00001 0.00000 0.00018 0.00018 1.78657 A22 2.21770 0.00000 0.00000 0.00007 0.00007 2.21777 A23 1.90140 0.00001 0.00000 0.00000 0.00000 1.90140 A24 2.03551 0.00000 0.00000 0.00015 0.00015 2.03565 A25 1.84836 -0.00001 0.00000 -0.00021 -0.00021 1.84816 A26 1.84832 -0.00001 0.00000 -0.00015 -0.00015 1.84817 A27 1.88531 0.00000 0.00000 -0.00017 -0.00017 1.88514 A28 1.92297 0.00000 0.00000 0.00010 0.00010 1.92307 A29 1.96913 0.00000 0.00000 0.00003 0.00003 1.96916 A30 1.83802 0.00000 0.00000 0.00008 0.00008 1.83810 A31 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90575 A32 1.93718 0.00000 0.00000 -0.00003 -0.00003 1.93715 A33 1.96919 0.00000 0.00000 -0.00004 -0.00004 1.96915 A34 1.88496 0.00000 0.00000 0.00020 0.00020 1.88516 A35 1.92319 0.00000 0.00000 -0.00013 -0.00013 1.92307 A36 1.90572 0.00000 0.00000 0.00003 0.00003 1.90576 A37 1.93712 0.00000 0.00000 0.00002 0.00002 1.93715 A38 1.83818 0.00000 0.00000 -0.00008 -0.00008 1.83810 A39 2.09663 0.00000 0.00000 -0.00007 -0.00007 2.09656 A40 2.06871 0.00000 0.00000 0.00008 0.00008 2.06879 A41 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09084 A42 2.06888 0.00000 0.00000 -0.00008 -0.00008 2.06880 A43 2.09648 0.00000 0.00000 0.00008 0.00008 2.09656 A44 2.09084 0.00000 0.00000 0.00001 0.00001 2.09084 A45 1.87205 0.00000 0.00000 -0.00007 -0.00007 1.87198 A46 1.91304 -0.00001 0.00000 -0.00009 -0.00009 1.91295 A47 1.91834 0.00001 0.00000 0.00006 0.00006 1.91840 A48 1.91297 -0.00001 0.00000 0.00000 0.00000 1.91297 A49 1.91827 0.00001 0.00000 0.00012 0.00012 1.91839 A50 1.92833 -0.00001 0.00000 -0.00002 -0.00002 1.92831 D1 0.92895 0.00000 0.00000 0.00069 0.00069 0.92964 D2 -3.11116 0.00000 0.00000 0.00079 0.00079 -3.11038 D3 -1.11238 0.00000 0.00000 0.00060 0.00060 -1.11177 D4 -1.11712 0.00000 0.00000 0.00057 0.00057 -1.11655 D5 1.12596 0.00000 0.00000 0.00066 0.00066 1.12663 D6 3.12475 0.00000 0.00000 0.00048 0.00048 3.12523 D7 3.04306 0.00000 0.00000 0.00070 0.00070 3.04377 D8 -0.99704 0.00000 0.00000 0.00080 0.00080 -0.99625 D9 1.00174 0.00000 0.00000 0.00061 0.00061 1.00236 D10 2.96086 0.00000 0.00000 0.00150 0.00150 2.96237 D11 0.96171 0.00000 0.00000 0.00145 0.00145 0.96316 D12 -1.21406 0.00000 0.00000 0.00139 0.00139 -1.21267 D13 1.16743 0.00000 0.00000 0.00148 0.00148 1.16890 D14 -0.83173 0.00000 0.00000 0.00142 0.00142 -0.83031 D15 -3.00750 0.00000 0.00000 0.00136 0.00136 -3.00614 D16 -1.55758 0.00000 0.00000 0.00206 0.00206 -1.55552 D17 2.72645 0.00000 0.00000 0.00201 0.00201 2.72846 D18 0.55068 0.00000 0.00000 0.00195 0.00195 0.55263 D19 1.15130 0.00000 0.00000 0.00035 0.00035 1.15166 D20 -1.74234 0.00000 0.00000 0.00033 0.00033 -1.74201 D21 2.98767 0.00000 0.00000 0.00022 0.00022 2.98788 D22 0.09402 0.00000 0.00000 0.00020 0.00020 0.09421 D23 -0.58281 0.00000 0.00000 -0.00038 -0.00038 -0.58319 D24 2.80673 0.00000 0.00000 -0.00040 -0.00040 2.80633 D25 3.10957 0.00000 0.00000 0.00079 0.00079 3.11036 D26 -0.93038 0.00000 0.00000 0.00070 0.00070 -0.92968 D27 1.11096 0.00000 0.00000 0.00078 0.00078 1.11174 D28 -1.12733 0.00000 0.00000 0.00068 0.00068 -1.12665 D29 1.11590 0.00000 0.00000 0.00059 0.00059 1.11650 D30 -3.12595 0.00000 0.00000 0.00068 0.00068 -3.12527 D31 0.99539 0.00000 0.00000 0.00084 0.00084 0.99623 D32 -3.04455 0.00000 0.00000 0.00075 0.00075 -3.04380 D33 -1.00322 0.00000 0.00000 0.00084 0.00084 -1.00238 D34 1.21142 0.00000 0.00000 0.00133 0.00133 1.21276 D35 -2.96375 0.00000 0.00000 0.00148 0.00148 -2.96227 D36 -0.96448 0.00000 0.00000 0.00143 0.00143 -0.96305 D37 3.00480 0.00000 0.00000 0.00140 0.00140 3.00620 D38 -1.17038 0.00000 0.00000 0.00155 0.00155 -1.16883 D39 0.82889 0.00000 0.00000 0.00150 0.00150 0.83039 D40 -0.55454 0.00000 0.00000 0.00194 0.00194 -0.55260 D41 1.55347 0.00000 0.00000 0.00209 0.00209 1.55556 D42 -2.73045 0.00000 0.00000 0.00204 0.00204 -2.72841 D43 1.74168 0.00000 0.00000 0.00030 0.00030 1.74198 D44 -1.15197 0.00000 0.00000 0.00030 0.00030 -1.15166 D45 -0.09442 0.00000 0.00000 0.00018 0.00018 -0.09424 D46 -2.98807 0.00000 0.00000 0.00019 0.00019 -2.98789 D47 -2.80595 0.00000 0.00000 -0.00038 -0.00038 -2.80633 D48 0.58359 0.00000 0.00000 -0.00037 -0.00037 0.58321 D49 0.00099 0.00000 0.00000 -0.00099 -0.00099 0.00001 D50 -1.76979 0.00000 0.00000 -0.00040 -0.00040 -1.77020 D51 1.92084 -0.00001 0.00000 -0.00087 -0.00087 1.91997 D52 1.77044 0.00000 0.00000 -0.00029 -0.00029 1.77015 D53 -0.00034 0.00000 0.00000 0.00029 0.00029 -0.00005 D54 -2.59290 0.00000 0.00000 -0.00018 -0.00018 -2.59307 D55 -1.91942 0.00001 0.00000 -0.00053 -0.00053 -1.91994 D56 2.59298 0.00001 0.00000 0.00006 0.00006 2.59304 D57 0.00043 0.00000 0.00000 -0.00041 -0.00041 0.00002 D58 -2.15952 -0.00001 0.00000 -0.00050 -0.00050 -2.16002 D59 2.47264 0.00000 0.00000 -0.00075 -0.00075 2.47189 D60 -0.18510 -0.00001 0.00000 -0.00051 -0.00051 -0.18560 D61 2.15902 0.00000 0.00000 0.00100 0.00100 2.16002 D62 0.18443 0.00000 0.00000 0.00114 0.00114 0.18557 D63 -2.47259 0.00000 0.00000 0.00074 0.00074 -2.47185 D64 -0.29727 -0.00001 0.00000 -0.00146 -0.00146 -0.29872 D65 -2.37293 0.00000 0.00000 -0.00137 -0.00137 -2.37430 D66 1.78769 0.00001 0.00000 -0.00132 -0.00132 1.78638 D67 0.29753 0.00001 0.00000 0.00121 0.00121 0.29874 D68 2.37323 0.00000 0.00000 0.00106 0.00106 2.37429 D69 -1.78749 -0.00001 0.00000 0.00112 0.00112 -1.78637 D70 0.00249 0.00000 0.00000 -0.00252 -0.00252 -0.00003 D71 -2.09363 0.00000 0.00000 -0.00276 -0.00276 -2.09639 D72 2.17077 0.00000 0.00000 -0.00270 -0.00270 2.16807 D73 2.09905 0.00000 0.00000 -0.00273 -0.00273 2.09632 D74 0.00293 0.00000 0.00000 -0.00297 -0.00297 -0.00005 D75 -2.01586 0.00000 0.00000 -0.00291 -0.00291 -2.01877 D76 -2.16549 0.00000 0.00000 -0.00266 -0.00266 -2.16815 D77 2.02157 0.00000 0.00000 -0.00290 -0.00290 2.01867 D78 0.00279 0.00000 0.00000 -0.00283 -0.00283 -0.00005 D79 0.00035 0.00000 0.00000 -0.00037 -0.00037 -0.00002 D80 2.89481 0.00000 0.00000 -0.00034 -0.00034 2.89448 D81 -2.89414 0.00000 0.00000 -0.00036 -0.00036 -2.89450 D82 0.00033 0.00000 0.00000 -0.00032 -0.00032 0.00000 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004924 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-6.630484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106338 1.365948 0.356341 2 6 0 1.106068 -1.366004 0.356661 3 6 0 -0.715686 0.691883 -0.870223 4 1 0 -0.385202 1.343343 -1.666947 5 6 0 -0.715772 -0.692005 -0.870035 6 1 0 -0.385397 -1.343687 -1.666625 7 1 0 0.969031 -2.444365 0.304999 8 1 0 0.969495 2.444320 0.304403 9 8 0 -1.781018 -1.143971 -0.094813 10 8 0 -1.780862 1.144183 -0.095105 11 6 0 2.114842 0.778310 -0.608476 12 1 0 3.110743 1.139114 -0.320013 13 1 0 1.945630 1.171360 -1.619103 14 6 0 2.114675 -0.778796 -0.608312 15 1 0 3.110508 -1.139759 -0.319819 16 1 0 1.945331 -1.172019 -1.618851 17 6 0 0.785059 -0.705175 1.528500 18 1 0 0.321085 -1.244851 2.349216 19 6 0 0.785184 0.705462 1.528328 20 1 0 0.321309 1.245421 2.348914 21 6 0 -2.579398 0.000210 0.174225 22 1 0 -2.877720 0.000352 1.226575 23 1 0 -3.469634 0.000198 -0.479978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731952 0.000000 3 C 2.297520 3.009806 0.000000 4 H 2.513742 3.695867 1.080921 0.000000 5 C 3.009859 2.297424 1.383887 2.210653 0.000000 6 H 3.695915 2.513693 2.210632 2.687031 1.080923 7 H 3.813132 1.088260 3.749062 4.479872 2.700006 8 H 1.088260 3.813129 2.700114 2.633168 3.749128 9 O 3.852279 2.930595 2.259768 3.256784 1.392836 10 O 2.930683 3.852206 1.392832 2.111450 2.259760 11 C 1.514355 2.558749 2.843919 2.773057 3.200408 12 H 2.127568 3.279059 3.891569 3.752009 4.277585 13 H 2.155146 3.323662 2.805944 2.337657 3.334110 14 C 2.558755 1.514356 3.200381 3.445804 2.843846 15 H 3.279094 2.127579 4.277572 4.494501 3.891483 16 H 3.323637 2.155142 3.334004 3.429394 2.805816 17 C 2.401402 1.383094 3.155611 3.972005 2.829423 18 H 3.377047 2.145030 3.897515 4.829820 3.426994 19 C 1.383089 2.401404 2.829460 3.462150 3.155618 20 H 2.145027 3.377049 3.427040 4.078711 3.897536 21 C 3.934852 3.934779 2.245596 3.163608 2.245605 22 H 4.300567 4.300493 3.090172 4.048301 3.090170 23 H 4.848115 4.848042 2.866173 3.567444 2.866190 6 7 8 9 10 6 H 0.000000 7 H 2.633110 0.000000 8 H 4.479920 4.888685 0.000000 9 O 2.111454 3.068166 4.538780 0.000000 10 O 3.256762 4.538685 3.068293 2.288153 0.000000 11 C 3.445831 3.540191 2.218278 4.374556 3.946381 12 H 4.494515 4.221243 2.584260 5.403010 4.896775 13 H 3.429491 4.210627 2.504623 4.644580 4.026170 14 C 2.772993 2.218278 3.540192 3.946322 4.374521 15 H 3.751910 2.584244 4.221281 4.896700 5.402998 16 H 2.337530 2.504640 4.210589 4.026059 4.644470 17 C 3.462151 2.134381 3.384044 3.067970 3.555301 18 H 4.078709 2.457131 4.267515 3.225258 4.012526 19 C 3.972027 3.384042 2.134383 3.555331 3.067996 20 H 4.829852 4.267511 2.457138 4.012577 3.225305 21 C 3.163610 4.310963 4.311062 1.420895 1.420870 22 H 4.048299 4.650101 4.650209 2.063564 2.063561 23 H 3.567447 5.127750 5.127850 2.075788 2.075760 11 12 13 14 15 11 C 0.000000 12 H 1.097820 0.000000 13 H 1.097492 1.745326 0.000000 14 C 1.557106 2.180286 2.203040 0.000000 15 H 2.180290 2.278874 2.895920 1.097819 0.000000 16 H 2.203037 2.895946 2.343379 1.097492 1.745326 17 C 2.921596 3.496743 3.843920 2.517790 3.002143 18 H 4.007330 4.537650 4.921868 3.490150 3.862082 19 C 2.517782 3.002106 3.386741 2.921609 3.496801 20 H 3.490144 3.862047 4.288247 4.007343 4.537714 21 C 4.822235 5.824009 5.006345 4.822192 5.823972 22 H 5.375714 6.288911 5.721350 5.375676 6.288884 23 H 5.639889 6.680126 5.656351 5.639841 6.680077 16 17 18 19 20 16 H 0.000000 17 C 3.386738 0.000000 18 H 4.288244 1.086322 0.000000 19 C 3.843905 1.410637 2.166325 0.000000 20 H 4.921851 2.166326 2.490272 1.086323 0.000000 21 C 5.006237 3.694753 3.833219 3.694779 3.833265 22 H 5.721251 3.742309 3.611538 3.742339 3.611596 23 H 5.656233 4.757515 4.891220 4.757538 4.891263 21 22 23 21 C 0.000000 22 H 1.093818 0.000000 23 H 1.104763 1.806290 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 1.101465 1.365988 0.286009 2 6 0 1.101367 -1.365964 0.286103 3 6 0 -0.754297 0.691912 -0.888880 4 1 0 -0.446391 1.343460 -1.694529 5 6 0 -0.754295 -0.691975 -0.888808 6 1 0 -0.446417 -1.343571 -1.694431 7 1 0 0.962996 -2.444329 0.238224 8 1 0 0.963151 2.444355 0.238032 9 8 0 -1.797288 -1.144072 -0.083970 10 8 0 -1.797276 1.144081 -0.084070 11 6 0 2.082469 0.778493 -0.706842 12 1 0 3.086067 1.139335 -0.446473 13 1 0 1.884874 1.171618 -1.712276 14 6 0 2.082399 -0.778613 -0.706806 15 1 0 3.085974 -1.139539 -0.446468 16 1 0 1.884722 -1.171762 -1.712216 17 6 0 0.813405 -0.705254 1.466564 18 1 0 0.372731 -1.245027 2.299959 19 6 0 0.813442 0.705383 1.466509 20 1 0 0.372798 1.245245 2.299863 21 6 0 -2.587854 0.000037 0.207515 22 1 0 -2.856458 0.000072 1.267840 23 1 0 -3.496138 0.000024 -0.421389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547087 0.9995277 0.9277836 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2880495869 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000005 -0.000082 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383902 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 0.000000475 0.000000167 -0.000000102 2 6 0.000001134 -0.000000275 0.000001154 3 6 0.000002621 -0.000001692 -0.000002424 4 1 -0.000000548 -0.000001031 -0.000000335 5 6 0.000002498 0.000001128 -0.000004728 6 1 -0.000000286 -0.000000185 0.000000350 7 1 0.000000459 -0.000000044 -0.000000002 8 1 0.000000191 0.000000020 0.000000304 9 8 -0.000005672 0.000005262 0.000002215 10 8 0.000001314 0.000006472 0.000003034 11 6 -0.000000369 0.000000620 -0.000001118 12 1 -0.000000393 0.000000297 -0.000001902 13 1 -0.000001213 -0.000000181 -0.000000880 14 6 -0.000001343 -0.000000229 -0.000001491 15 1 -0.000000311 -0.000000114 -0.000001226 16 1 -0.000000646 -0.000000023 -0.000000766 17 6 0.000000362 -0.000001106 -0.000001427 18 1 0.000001216 -0.000000041 -0.000000149 19 6 0.000000188 0.000000467 -0.000000372 20 1 0.000000949 -0.000000065 -0.000000343 21 6 -0.000001331 -0.000008885 0.000005724 22 1 -0.000000046 0.000000975 0.000002809 23 1 0.000000750 -0.000001538 0.000001676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008885 RMS 0.000002143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006627 RMS 0.000001011 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 0.00059 0.00209 0.00348 0.00484 Eigenvalues --- 0.01337 0.01430 0.01485 0.01595 0.02271 Eigenvalues --- 0.02414 0.02515 0.02770 0.03171 0.03468 Eigenvalues --- 0.03568 0.03983 0.04261 0.04622 0.05113 Eigenvalues --- 0.05132 0.05412 0.07001 0.07108 0.07365 Eigenvalues --- 0.07384 0.07834 0.08405 0.09118 0.09383 Eigenvalues --- 0.09566 0.10070 0.10480 0.10910 0.11676 Eigenvalues --- 0.11713 0.12598 0.14482 0.18506 0.18901 Eigenvalues --- 0.23072 0.25297 0.25722 0.25786 0.28474 Eigenvalues --- 0.29160 0.29735 0.30244 0.31294 0.31686 Eigenvalues --- 0.31853 0.32550 0.33711 0.35081 0.35083 Eigenvalues --- 0.35789 0.35868 0.37314 0.38571 0.38921 Eigenvalues --- 0.41354 0.41462 0.43670 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56236 -0.56219 0.17404 -0.17277 -0.15257 D63 R10 D23 D48 D18 1 0.15152 0.12349 -0.11822 0.11802 0.11251 RFO step: Lambda0=1.895482035D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34168 0.00000 0.00000 -0.00011 -0.00011 4.34157 R2 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R3 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R4 2.61366 0.00000 0.00000 0.00001 0.00001 2.61366 R5 4.34150 0.00000 0.00000 0.00008 0.00008 4.34158 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R8 2.61367 0.00000 0.00000 0.00000 0.00000 2.61366 R9 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R10 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R11 2.63207 0.00000 0.00000 0.00002 0.00002 2.63209 R12 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R13 2.63208 0.00000 0.00000 0.00001 0.00001 2.63208 R14 2.68510 0.00000 0.00000 -0.00003 -0.00003 2.68507 R15 2.68505 0.00001 0.00000 0.00004 0.00004 2.68509 R16 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R17 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R18 2.94250 0.00000 0.00000 0.00000 0.00000 2.94251 R19 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R20 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.66572 0.00000 0.00000 0.00000 0.00000 2.66572 R23 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R24 2.06702 0.00000 0.00000 0.00001 0.00001 2.06702 R25 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A1 1.73708 0.00000 0.00000 -0.00001 -0.00001 1.73708 A2 1.64502 0.00000 0.00000 0.00001 0.00001 1.64503 A3 1.69928 0.00000 0.00000 0.00002 0.00002 1.69930 A4 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A5 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A6 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A7 1.73706 0.00000 0.00000 0.00001 0.00001 1.73708 A8 1.64503 0.00000 0.00000 0.00000 0.00000 1.64502 A9 1.69932 0.00000 0.00000 -0.00003 -0.00003 1.69929 A10 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A11 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A12 2.10505 0.00000 0.00000 0.00000 0.00000 2.10506 A13 1.54500 0.00000 0.00000 0.00004 0.00004 1.54505 A14 1.86854 0.00000 0.00000 0.00002 0.00002 1.86856 A15 1.78658 0.00000 0.00000 -0.00002 -0.00002 1.78656 A16 2.21781 0.00000 0.00000 -0.00003 -0.00003 2.21778 A17 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A18 1.90140 0.00000 0.00000 0.00001 0.00001 1.90140 A19 1.86857 0.00000 0.00000 -0.00002 -0.00002 1.86856 A20 1.54504 0.00000 0.00000 -0.00001 -0.00001 1.54503 A21 1.78657 0.00000 0.00000 0.00000 0.00000 1.78657 A22 2.21777 0.00000 0.00000 0.00002 0.00002 2.21780 A23 1.90140 0.00000 0.00000 -0.00001 -0.00001 1.90140 A24 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A25 1.84816 0.00000 0.00000 0.00003 0.00003 1.84819 A26 1.84817 0.00000 0.00000 0.00001 0.00001 1.84818 A27 1.88514 0.00000 0.00000 0.00001 0.00001 1.88515 A28 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A29 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A30 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A31 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A32 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A33 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A34 1.88516 0.00000 0.00000 -0.00001 -0.00001 1.88515 A35 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A36 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A37 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A38 1.83810 0.00000 0.00000 0.00000 0.00000 1.83809 A39 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A40 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A41 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A42 2.06880 0.00000 0.00000 0.00000 0.00000 2.06879 A43 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A44 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A45 1.87198 0.00000 0.00000 0.00000 0.00000 1.87199 A46 1.91295 0.00000 0.00000 0.00003 0.00003 1.91297 A47 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A48 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91296 A49 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A50 1.92831 0.00000 0.00000 0.00000 0.00000 1.92830 D1 0.92964 0.00000 0.00000 0.00005 0.00005 0.92968 D2 -3.11038 0.00000 0.00000 0.00003 0.00003 -3.11034 D3 -1.11177 0.00000 0.00000 0.00004 0.00004 -1.11173 D4 -1.11655 0.00000 0.00000 0.00004 0.00004 -1.11650 D5 1.12663 0.00000 0.00000 0.00003 0.00003 1.12666 D6 3.12523 0.00000 0.00000 0.00004 0.00004 3.12527 D7 3.04377 0.00000 0.00000 0.00004 0.00004 3.04381 D8 -0.99625 0.00000 0.00000 0.00003 0.00003 -0.99622 D9 1.00236 0.00000 0.00000 0.00003 0.00003 1.00239 D10 2.96237 0.00000 0.00000 -0.00003 -0.00003 2.96233 D11 0.96316 0.00000 0.00000 -0.00004 -0.00004 0.96312 D12 -1.21267 0.00000 0.00000 -0.00003 -0.00003 -1.21270 D13 1.16890 0.00000 0.00000 -0.00003 -0.00003 1.16887 D14 -0.83031 0.00000 0.00000 -0.00003 -0.00003 -0.83034 D15 -3.00614 0.00000 0.00000 -0.00002 -0.00002 -3.00616 D16 -1.55552 0.00000 0.00000 0.00000 0.00000 -1.55552 D17 2.72846 0.00000 0.00000 -0.00001 -0.00001 2.72845 D18 0.55263 0.00000 0.00000 0.00000 0.00000 0.55263 D19 1.15166 0.00000 0.00000 0.00001 0.00001 1.15166 D20 -1.74201 0.00000 0.00000 0.00002 0.00002 -1.74199 D21 2.98788 0.00000 0.00000 0.00001 0.00001 2.98789 D22 0.09421 0.00000 0.00000 0.00002 0.00002 0.09423 D23 -0.58319 0.00000 0.00000 -0.00001 -0.00001 -0.58321 D24 2.80633 0.00000 0.00000 0.00000 0.00000 2.80632 D25 3.11036 0.00000 0.00000 0.00003 0.00003 3.11038 D26 -0.92968 0.00000 0.00000 0.00005 0.00005 -0.92963 D27 1.11174 0.00000 0.00000 0.00004 0.00004 1.11178 D28 -1.12665 0.00000 0.00000 0.00003 0.00003 -1.12662 D29 1.11650 0.00000 0.00000 0.00005 0.00005 1.11655 D30 -3.12527 0.00000 0.00000 0.00005 0.00005 -3.12522 D31 0.99623 0.00000 0.00000 0.00003 0.00003 0.99626 D32 -3.04380 0.00000 0.00000 0.00005 0.00005 -3.04376 D33 -1.00238 0.00000 0.00000 0.00004 0.00004 -1.00234 D34 1.21276 0.00000 0.00000 -0.00003 -0.00003 1.21273 D35 -2.96227 0.00000 0.00000 -0.00004 -0.00004 -2.96230 D36 -0.96305 0.00000 0.00000 -0.00004 -0.00004 -0.96309 D37 3.00620 0.00000 0.00000 -0.00002 -0.00002 3.00618 D38 -1.16883 0.00000 0.00000 -0.00002 -0.00002 -1.16885 D39 0.83039 0.00000 0.00000 -0.00002 -0.00002 0.83036 D40 -0.55260 0.00000 0.00000 0.00000 0.00000 -0.55259 D41 1.55556 0.00000 0.00000 0.00000 0.00000 1.55556 D42 -2.72841 0.00000 0.00000 0.00000 0.00000 -2.72841 D43 1.74198 0.00000 0.00000 0.00002 0.00002 1.74199 D44 -1.15166 0.00000 0.00000 0.00000 0.00000 -1.15166 D45 -0.09424 0.00000 0.00000 0.00002 0.00002 -0.09423 D46 -2.98789 0.00000 0.00000 0.00000 0.00000 -2.98788 D47 -2.80633 0.00000 0.00000 0.00000 0.00000 -2.80633 D48 0.58321 0.00000 0.00000 -0.00002 -0.00002 0.58320 D49 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D50 -1.77020 0.00000 0.00000 -0.00001 -0.00001 -1.77021 D51 1.91997 0.00000 0.00000 -0.00004 -0.00004 1.91992 D52 1.77015 0.00000 0.00000 0.00003 0.00003 1.77018 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D54 -2.59307 0.00000 0.00000 0.00001 0.00001 -2.59306 D55 -1.91994 0.00000 0.00000 -0.00002 -0.00002 -1.91996 D56 2.59304 0.00000 0.00000 0.00000 0.00000 2.59304 D57 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D58 -2.16002 0.00000 0.00000 0.00009 0.00009 -2.15993 D59 2.47189 0.00000 0.00000 0.00005 0.00005 2.47194 D60 -0.18560 0.00000 0.00000 0.00011 0.00011 -0.18550 D61 2.16002 0.00000 0.00000 -0.00006 -0.00006 2.15996 D62 0.18557 0.00000 0.00000 -0.00004 -0.00004 0.18553 D63 -2.47185 0.00000 0.00000 -0.00008 -0.00008 -2.47193 D64 -0.29872 0.00000 0.00000 0.00011 0.00011 -0.29862 D65 -2.37430 0.00000 0.00000 0.00011 0.00011 -2.37419 D66 1.78638 0.00000 0.00000 0.00010 0.00010 1.78648 D67 0.29874 0.00000 0.00000 -0.00013 -0.00013 0.29860 D68 2.37429 0.00000 0.00000 -0.00011 -0.00011 2.37419 D69 -1.78637 0.00000 0.00000 -0.00012 -0.00012 -1.78649 D70 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D71 -2.09639 0.00000 0.00000 0.00001 0.00001 -2.09638 D72 2.16807 0.00000 0.00000 0.00001 0.00001 2.16808 D73 2.09632 0.00000 0.00000 0.00001 0.00001 2.09633 D74 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D75 -2.01877 0.00000 0.00000 0.00002 0.00002 -2.01875 D76 -2.16815 0.00000 0.00000 0.00001 0.00001 -2.16813 D77 2.01867 0.00000 0.00000 0.00002 0.00002 2.01869 D78 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D79 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D80 2.89448 0.00000 0.00000 0.00001 0.00001 2.89448 D81 -2.89450 0.00000 0.00000 0.00001 0.00001 -2.89449 D82 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-8.162027D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,19) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,5) 2.2974 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0883 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5144 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3831 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0809 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3839 -DE/DX = 0.0 ! ! R11 R(3,10) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0809 -DE/DX = 0.0 ! ! R13 R(5,9) 1.3928 -DE/DX = 0.0 ! ! R14 R(9,21) 1.4209 -DE/DX = 0.0 ! ! R15 R(10,21) 1.4209 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0978 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0975 -DE/DX = 0.0 ! ! R18 R(11,14) 1.5571 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0978 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0975 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0863 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4106 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0863 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0938 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1048 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.5276 -DE/DX = 0.0 ! ! A2 A(3,1,11) 94.2526 -DE/DX = 0.0 ! ! A3 A(3,1,19) 97.3616 -DE/DX = 0.0 ! ! A4 A(8,1,11) 115.967 -DE/DX = 0.0 ! ! A5 A(8,1,19) 118.9764 -DE/DX = 0.0 ! ! A6 A(11,1,19) 120.6105 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.5263 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.253 -DE/DX = 0.0 ! ! A9 A(5,2,17) 97.3638 -DE/DX = 0.0 ! ! A10 A(7,2,14) 115.9669 -DE/DX = 0.0 ! ! A11 A(7,2,17) 118.9757 -DE/DX = 0.0 ! ! A12 A(14,2,17) 120.6107 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5222 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0595 -DE/DX = 0.0 ! ! A15 A(1,3,10) 102.3633 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.0714 -DE/DX = 0.0 ! ! A17 A(4,3,10) 116.6342 -DE/DX = 0.0 ! ! A18 A(5,3,10) 108.942 -DE/DX = 0.0 ! ! A19 A(2,5,3) 107.0613 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.5244 -DE/DX = 0.0 ! ! A21 A(2,5,9) 102.363 -DE/DX = 0.0 ! ! A22 A(3,5,6) 127.069 -DE/DX = 0.0 ! ! A23 A(3,5,9) 108.9423 -DE/DX = 0.0 ! ! A24 A(6,5,9) 116.6342 -DE/DX = 0.0 ! ! A25 A(5,9,21) 105.8915 -DE/DX = 0.0 ! ! A26 A(3,10,21) 105.8925 -DE/DX = 0.0 ! ! A27 A(1,11,12) 108.0107 -DE/DX = 0.0 ! ! A28 A(1,11,13) 110.184 -DE/DX = 0.0 ! ! A29 A(1,11,14) 112.8243 -DE/DX = 0.0 ! ! A30 A(12,11,13) 105.3151 -DE/DX = 0.0 ! ! A31 A(12,11,14) 109.1914 -DE/DX = 0.0 ! ! A32 A(13,11,14) 110.9906 -DE/DX = 0.0 ! ! A33 A(2,14,11) 112.8238 -DE/DX = 0.0 ! ! A34 A(2,14,15) 108.0116 -DE/DX = 0.0 ! ! A35 A(2,14,16) 110.1836 -DE/DX = 0.0 ! ! A36 A(11,14,15) 109.1918 -DE/DX = 0.0 ! ! A37 A(11,14,16) 110.9904 -DE/DX = 0.0 ! ! A38 A(15,14,16) 105.3151 -DE/DX = 0.0 ! ! A39 A(2,17,18) 120.1238 -DE/DX = 0.0 ! ! A40 A(2,17,19) 118.5331 -DE/DX = 0.0 ! ! A41 A(18,17,19) 119.7966 -DE/DX = 0.0 ! ! A42 A(1,19,17) 118.5332 -DE/DX = 0.0 ! ! A43 A(1,19,20) 120.124 -DE/DX = 0.0 ! ! A44 A(17,19,20) 119.7966 -DE/DX = 0.0 ! ! A45 A(9,21,10) 107.2567 -DE/DX = 0.0 ! ! A46 A(9,21,22) 109.6039 -DE/DX = 0.0 ! ! A47 A(9,21,23) 109.9161 -DE/DX = 0.0 ! ! A48 A(10,21,22) 109.6054 -DE/DX = 0.0 ! ! A49 A(10,21,23) 109.9156 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.4838 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) 53.2643 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -178.2114 -DE/DX = 0.0 ! ! D3 D(8,1,3,10) -63.6999 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) -63.9734 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) 64.5509 -DE/DX = 0.0 ! ! D6 D(11,1,3,10) 179.0623 -DE/DX = 0.0 ! ! D7 D(19,1,3,4) 174.395 -DE/DX = 0.0 ! ! D8 D(19,1,3,5) -57.0807 -DE/DX = 0.0 ! ! D9 D(19,1,3,10) 57.4307 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 169.7311 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 55.1848 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -69.481 -DE/DX = 0.0 ! ! D13 D(8,1,11,12) 66.9732 -DE/DX = 0.0 ! ! D14 D(8,1,11,13) -47.5731 -DE/DX = 0.0 ! ! D15 D(8,1,11,14) -172.2389 -DE/DX = 0.0 ! ! D16 D(19,1,11,12) -89.1245 -DE/DX = 0.0 ! ! D17 D(19,1,11,13) 156.3292 -DE/DX = 0.0 ! ! D18 D(19,1,11,14) 31.6634 -DE/DX = 0.0 ! ! D19 D(3,1,19,17) 65.985 -DE/DX = 0.0 ! ! D20 D(3,1,19,20) -99.81 -DE/DX = 0.0 ! ! D21 D(8,1,19,17) 171.193 -DE/DX = 0.0 ! ! D22 D(8,1,19,20) 5.3981 -DE/DX = 0.0 ! ! D23 D(11,1,19,17) -33.4144 -DE/DX = 0.0 ! ! D24 D(11,1,19,20) 160.7907 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) 178.2103 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) -53.2668 -DE/DX = 0.0 ! ! D27 D(7,2,5,9) 63.6979 -DE/DX = 0.0 ! ! D28 D(14,2,5,3) -64.5522 -DE/DX = 0.0 ! ! D29 D(14,2,5,6) 63.9707 -DE/DX = 0.0 ! ! D30 D(14,2,5,9) -179.0646 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) 57.08 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) -174.3971 -DE/DX = 0.0 ! ! D33 D(17,2,5,9) -57.4324 -DE/DX = 0.0 ! ! D34 D(5,2,14,11) 69.4859 -DE/DX = 0.0 ! ! D35 D(5,2,14,15) -169.7255 -DE/DX = 0.0 ! ! D36 D(5,2,14,16) -55.179 -DE/DX = 0.0 ! ! D37 D(7,2,14,11) 172.2425 -DE/DX = 0.0 ! ! D38 D(7,2,14,15) -66.9689 -DE/DX = 0.0 ! ! D39 D(7,2,14,16) 47.5776 -DE/DX = 0.0 ! ! D40 D(17,2,14,11) -31.6614 -DE/DX = 0.0 ! ! D41 D(17,2,14,15) 89.1272 -DE/DX = 0.0 ! ! D42 D(17,2,14,16) -156.3263 -DE/DX = 0.0 ! ! D43 D(5,2,17,18) 99.8079 -DE/DX = 0.0 ! ! D44 D(5,2,17,19) -65.9855 -DE/DX = 0.0 ! ! D45 D(7,2,17,18) -5.3998 -DE/DX = 0.0 ! ! D46 D(7,2,17,19) -171.1933 -DE/DX = 0.0 ! ! D47 D(14,2,17,18) -160.7909 -DE/DX = 0.0 ! ! D48 D(14,2,17,19) 33.4157 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0004 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) -101.4248 -DE/DX = 0.0 ! ! D51 D(1,3,5,9) 110.006 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) 101.4222 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) -0.0029 -DE/DX = 0.0 ! ! D54 D(4,3,5,9) -148.5721 -DE/DX = 0.0 ! ! D55 D(10,3,5,2) -110.0046 -DE/DX = 0.0 ! ! D56 D(10,3,5,6) 148.5703 -DE/DX = 0.0 ! ! D57 D(10,3,5,9) 0.0011 -DE/DX = 0.0 ! ! D58 D(1,3,10,21) -123.76 -DE/DX = 0.0 ! ! D59 D(4,3,10,21) 141.6289 -DE/DX = 0.0 ! ! D60 D(5,3,10,21) -10.6343 -DE/DX = 0.0 ! ! D61 D(2,5,9,21) 123.7602 -DE/DX = 0.0 ! ! D62 D(3,5,9,21) 10.6324 -DE/DX = 0.0 ! ! D63 D(6,5,9,21) -141.6264 -DE/DX = 0.0 ! ! D64 D(5,9,21,10) -17.1157 -DE/DX = 0.0 ! ! D65 D(5,9,21,22) -136.0373 -DE/DX = 0.0 ! ! D66 D(5,9,21,23) 102.3519 -DE/DX = 0.0 ! ! D67 D(3,10,21,9) 17.1164 -DE/DX = 0.0 ! ! D68 D(3,10,21,22) 136.0371 -DE/DX = 0.0 ! ! D69 D(3,10,21,23) -102.3514 -DE/DX = 0.0 ! ! D70 D(1,11,14,2) -0.0016 -DE/DX = 0.0 ! ! D71 D(1,11,14,15) -120.1145 -DE/DX = 0.0 ! ! D72 D(1,11,14,16) 124.2214 -DE/DX = 0.0 ! ! D73 D(12,11,14,2) 120.1103 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) -0.0026 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -115.6667 -DE/DX = 0.0 ! ! D76 D(13,11,14,2) -124.2256 -DE/DX = 0.0 ! ! D77 D(13,11,14,15) 115.6615 -DE/DX = 0.0 ! ! D78 D(13,11,14,16) -0.0027 -DE/DX = 0.0 ! ! D79 D(2,17,19,1) -0.0014 -DE/DX = 0.0 ! ! D80 D(2,17,19,20) 165.8413 -DE/DX = 0.0 ! ! D81 D(18,17,19,1) -165.8425 -DE/DX = 0.0 ! ! D82 D(18,17,19,20) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106338 1.365948 0.356341 2 6 0 1.106068 -1.366004 0.356661 3 6 0 -0.715686 0.691883 -0.870223 4 1 0 -0.385202 1.343343 -1.666947 5 6 0 -0.715772 -0.692005 -0.870035 6 1 0 -0.385397 -1.343687 -1.666625 7 1 0 0.969031 -2.444365 0.304999 8 1 0 0.969495 2.444320 0.304403 9 8 0 -1.781018 -1.143971 -0.094813 10 8 0 -1.780862 1.144183 -0.095105 11 6 0 2.114842 0.778310 -0.608476 12 1 0 3.110743 1.139114 -0.320013 13 1 0 1.945630 1.171360 -1.619103 14 6 0 2.114675 -0.778796 -0.608312 15 1 0 3.110508 -1.139759 -0.319819 16 1 0 1.945331 -1.172019 -1.618851 17 6 0 0.785059 -0.705175 1.528500 18 1 0 0.321085 -1.244851 2.349216 19 6 0 0.785184 0.705462 1.528328 20 1 0 0.321309 1.245421 2.348914 21 6 0 -2.579398 0.000210 0.174225 22 1 0 -2.877720 0.000352 1.226575 23 1 0 -3.469634 0.000198 -0.479978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731952 0.000000 3 C 2.297520 3.009806 0.000000 4 H 2.513742 3.695867 1.080921 0.000000 5 C 3.009859 2.297424 1.383887 2.210653 0.000000 6 H 3.695915 2.513693 2.210632 2.687031 1.080923 7 H 3.813132 1.088260 3.749062 4.479872 2.700006 8 H 1.088260 3.813129 2.700114 2.633168 3.749128 9 O 3.852279 2.930595 2.259768 3.256784 1.392836 10 O 2.930683 3.852206 1.392832 2.111450 2.259760 11 C 1.514355 2.558749 2.843919 2.773057 3.200408 12 H 2.127568 3.279059 3.891569 3.752009 4.277585 13 H 2.155146 3.323662 2.805944 2.337657 3.334110 14 C 2.558755 1.514356 3.200381 3.445804 2.843846 15 H 3.279094 2.127579 4.277572 4.494501 3.891483 16 H 3.323637 2.155142 3.334004 3.429394 2.805816 17 C 2.401402 1.383094 3.155611 3.972005 2.829423 18 H 3.377047 2.145030 3.897515 4.829820 3.426994 19 C 1.383089 2.401404 2.829460 3.462150 3.155618 20 H 2.145027 3.377049 3.427040 4.078711 3.897536 21 C 3.934852 3.934779 2.245596 3.163608 2.245605 22 H 4.300567 4.300493 3.090172 4.048301 3.090170 23 H 4.848115 4.848042 2.866173 3.567444 2.866190 6 7 8 9 10 6 H 0.000000 7 H 2.633110 0.000000 8 H 4.479920 4.888685 0.000000 9 O 2.111454 3.068166 4.538780 0.000000 10 O 3.256762 4.538685 3.068293 2.288153 0.000000 11 C 3.445831 3.540191 2.218278 4.374556 3.946381 12 H 4.494515 4.221243 2.584260 5.403010 4.896775 13 H 3.429491 4.210627 2.504623 4.644580 4.026170 14 C 2.772993 2.218278 3.540192 3.946322 4.374521 15 H 3.751910 2.584244 4.221281 4.896700 5.402998 16 H 2.337530 2.504640 4.210589 4.026059 4.644470 17 C 3.462151 2.134381 3.384044 3.067970 3.555301 18 H 4.078709 2.457131 4.267515 3.225258 4.012526 19 C 3.972027 3.384042 2.134383 3.555331 3.067996 20 H 4.829852 4.267511 2.457138 4.012577 3.225305 21 C 3.163610 4.310963 4.311062 1.420895 1.420870 22 H 4.048299 4.650101 4.650209 2.063564 2.063561 23 H 3.567447 5.127750 5.127850 2.075788 2.075760 11 12 13 14 15 11 C 0.000000 12 H 1.097820 0.000000 13 H 1.097492 1.745326 0.000000 14 C 1.557106 2.180286 2.203040 0.000000 15 H 2.180290 2.278874 2.895920 1.097819 0.000000 16 H 2.203037 2.895946 2.343379 1.097492 1.745326 17 C 2.921596 3.496743 3.843920 2.517790 3.002143 18 H 4.007330 4.537650 4.921868 3.490150 3.862082 19 C 2.517782 3.002106 3.386741 2.921609 3.496801 20 H 3.490144 3.862047 4.288247 4.007343 4.537714 21 C 4.822235 5.824009 5.006345 4.822192 5.823972 22 H 5.375714 6.288911 5.721350 5.375676 6.288884 23 H 5.639889 6.680126 5.656351 5.639841 6.680077 16 17 18 19 20 16 H 0.000000 17 C 3.386738 0.000000 18 H 4.288244 1.086322 0.000000 19 C 3.843905 1.410637 2.166325 0.000000 20 H 4.921851 2.166326 2.490272 1.086323 0.000000 21 C 5.006237 3.694753 3.833219 3.694779 3.833265 22 H 5.721251 3.742309 3.611538 3.742339 3.611596 23 H 5.656233 4.757515 4.891220 4.757538 4.891263 21 22 23 21 C 0.000000 22 H 1.093818 0.000000 23 H 1.104763 1.806290 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 1.101465 1.365988 0.286009 2 6 0 1.101367 -1.365964 0.286103 3 6 0 -0.754297 0.691912 -0.888880 4 1 0 -0.446391 1.343460 -1.694529 5 6 0 -0.754295 -0.691975 -0.888808 6 1 0 -0.446417 -1.343571 -1.694431 7 1 0 0.962996 -2.444329 0.238224 8 1 0 0.963151 2.444355 0.238032 9 8 0 -1.797288 -1.144072 -0.083970 10 8 0 -1.797276 1.144081 -0.084070 11 6 0 2.082469 0.778493 -0.706842 12 1 0 3.086067 1.139335 -0.446473 13 1 0 1.884874 1.171618 -1.712276 14 6 0 2.082399 -0.778613 -0.706806 15 1 0 3.085974 -1.139539 -0.446468 16 1 0 1.884722 -1.171762 -1.712216 17 6 0 0.813405 -0.705254 1.466564 18 1 0 0.372731 -1.245027 2.299959 19 6 0 0.813442 0.705383 1.466509 20 1 0 0.372798 1.245245 2.299863 21 6 0 -2.587854 0.000037 0.207515 22 1 0 -2.856458 0.000072 1.267840 23 1 0 -3.496138 0.000024 -0.421389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547087 0.9995277 0.9277836 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00663 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73725 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03543 1.05393 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29163 1.29975 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52501 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63177 1.67227 1.69166 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87497 1.87889 1.89308 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92919 1.94405 1.94933 1.96434 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05552 2.08377 2.10160 2.14052 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33737 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38345 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48474 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55441 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74494 2.76872 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78802 2.85034 2.86851 2.89115 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05994 3.08746 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27216 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06089 4.19340 Alpha virt. eigenvalues -- 4.25305 4.38481 4.40766 4.48632 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00026 2 2S -0.00013 -0.00006 0.00008 -0.00039 0.00096 3 2PX -0.00004 -0.00003 -0.00004 0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00003 0.00005 -0.00012 5 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00103 0.00027 -0.00055 0.00139 -0.00430 7 3PX 0.00010 0.00014 0.00021 -0.00081 0.00127 8 3PY -0.00042 -0.00008 0.00039 -0.00029 0.00142 9 3PZ -0.00027 -0.00025 -0.00034 -0.00002 -0.00039 10 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 11 4YY 0.00000 -0.00002 0.00004 -0.00022 0.00034 12 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 13 4XY -0.00001 0.00000 -0.00002 0.00007 -0.00012 14 4XZ -0.00002 0.00000 0.00002 0.00009 -0.00010 15 4YZ 0.00001 0.00001 0.00001 0.00000 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00026 17 2S 0.00007 -0.00012 0.00008 -0.00039 -0.00096 18 2PX 0.00001 -0.00005 -0.00004 0.00007 0.00005 19 2PY -0.00001 -0.00001 0.00003 -0.00005 -0.00012 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00066 0.00083 -0.00056 0.00139 0.00430 22 3PX 0.00001 0.00017 0.00021 -0.00081 -0.00127 23 3PY -0.00028 0.00032 -0.00039 0.00029 0.00142 24 3PZ 0.00008 -0.00036 -0.00034 -0.00002 0.00039 25 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00002 0.00004 -0.00022 -0.00034 27 4ZZ 0.00000 0.00000 0.00002 -0.00011 -0.00023 28 4XY 0.00000 0.00001 0.00002 -0.00007 -0.00012 29 4XZ 0.00001 -0.00001 0.00002 0.00009 0.00010 30 4YZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70237 -0.70207 32 2S 0.00021 0.00019 -0.00039 0.03460 -0.03558 33 2PX -0.00025 -0.00007 -0.00006 -0.00042 0.00030 34 2PY 0.00013 0.00009 0.00014 0.00030 0.00004 35 2PZ 0.00020 0.00008 0.00002 0.00050 -0.00057 36 3S -0.00191 -0.00077 0.00104 -0.00728 0.01921 37 3PX 0.00120 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-0.000319 23 H -0.000104 -0.000104 0.004742 0.000718 0.004742 0.000718 7 8 9 10 11 12 1 C 0.000183 0.372388 -0.000027 -0.020548 0.370082 -0.035076 2 C 0.372388 0.000183 -0.020553 -0.000027 -0.037162 0.002363 3 C 0.001023 -0.008893 -0.041710 0.229507 -0.016304 0.002052 4 H -0.000047 -0.000276 0.002105 -0.033542 -0.002766 -0.000262 5 C -0.008895 0.001023 0.229501 -0.041711 -0.008329 0.000407 6 H -0.000276 -0.000047 -0.033542 0.002105 0.000206 0.000013 7 H 0.641150 -0.000004 0.000674 -0.000014 0.005274 -0.000116 8 H -0.000004 0.641152 -0.000014 0.000674 -0.051644 -0.000863 9 O 0.000674 -0.000014 8.217365 -0.045897 0.000182 -0.000001 10 O -0.000014 0.000674 -0.045897 8.217339 0.000340 -0.000026 11 C 0.005274 -0.051644 0.000182 0.000340 4.967728 0.378317 12 H -0.000116 -0.000863 -0.000001 -0.000026 0.378317 0.635979 13 H -0.000169 -0.001712 -0.000005 0.000146 0.365185 -0.043609 14 C -0.051644 0.005274 0.000340 0.000182 0.332938 -0.035256 15 H -0.000863 -0.000116 -0.000026 -0.000001 -0.035255 -0.012370 16 H -0.001711 -0.000169 0.000146 -0.000005 -0.029230 0.004890 17 C -0.037074 0.007073 0.001434 0.002491 -0.028527 0.001868 18 H -0.008520 -0.000153 0.000500 -0.000014 -0.000059 -0.000001 19 C 0.007073 -0.037075 0.002490 0.001433 -0.029268 -0.005954 20 H -0.000153 -0.008519 -0.000014 0.000500 0.005447 -0.000057 21 C -0.000071 -0.000071 0.265484 0.265493 0.000009 0.000000 22 H 0.000004 0.000004 -0.033609 -0.033609 -0.000003 0.000000 23 H 0.000000 0.000000 -0.049996 -0.049999 0.000003 0.000000 13 14 15 16 17 18 1 C -0.037316 -0.037162 0.002363 0.001760 -0.045034 0.005745 2 C 0.001760 0.370078 -0.035073 -0.037319 0.559878 -0.047153 3 C -0.005765 -0.008330 0.000407 0.000505 -0.027204 0.000268 4 H 0.007394 0.000206 0.000013 -0.000488 0.001155 0.000012 5 C 0.000505 -0.016310 0.002053 -0.005766 -0.014386 -0.000075 6 H -0.000488 -0.002767 -0.000262 0.007396 -0.000234 -0.000106 7 H -0.000169 -0.051644 -0.000863 -0.001711 -0.037074 -0.008520 8 H -0.001712 0.005274 -0.000116 -0.000169 0.007073 -0.000153 9 O -0.000005 0.000340 -0.000026 0.000146 0.001434 0.000500 10 O 0.000146 0.000182 -0.000001 -0.000005 0.002491 -0.000014 11 C 0.365185 0.332938 -0.035255 -0.029230 -0.028527 -0.000059 12 H -0.043609 -0.035256 -0.012370 0.004890 0.001868 -0.000001 13 H 0.660569 -0.029229 0.004889 -0.012933 0.000902 0.000016 14 C -0.029229 4.967737 0.378315 0.365183 -0.029267 0.005447 15 H 0.004889 0.378315 0.635979 -0.043609 -0.005953 -0.000057 16 H -0.012933 0.365183 -0.043609 0.660574 0.003701 -0.000195 17 C 0.000902 -0.029267 -0.005953 0.003701 4.818157 0.376925 18 H 0.000016 0.005447 -0.000057 -0.000195 0.376925 0.643525 19 C 0.003701 -0.028527 0.001868 0.000902 0.515921 -0.048276 20 H -0.000195 -0.000059 -0.000001 0.000016 -0.048276 -0.007616 21 C -0.000011 0.000009 0.000000 -0.000011 0.002103 0.000110 22 H -0.000001 -0.000003 0.000000 -0.000001 -0.000030 0.000092 23 H 0.000001 0.000003 0.000000 0.000001 0.000171 0.000002 19 20 21 22 23 1 C 0.559885 -0.047154 0.001016 0.000222 -0.000104 2 C -0.045032 0.005745 0.001017 0.000222 -0.000104 3 C -0.014380 -0.000075 -0.060600 0.004915 0.004742 4 H -0.000235 -0.000106 0.005298 -0.000319 0.000718 5 C -0.027200 0.000268 -0.060599 0.004914 0.004742 6 H 0.001155 0.000012 0.005298 -0.000319 0.000718 7 H 0.007073 -0.000153 -0.000071 0.000004 0.000000 8 H -0.037075 -0.008519 -0.000071 0.000004 0.000000 9 O 0.002490 -0.000014 0.265484 -0.033609 -0.049996 10 O 0.001433 0.000500 0.265493 -0.033609 -0.049999 11 C -0.029268 0.005447 0.000009 -0.000003 0.000003 12 H -0.005954 -0.000057 0.000000 0.000000 0.000000 13 H 0.003701 -0.000195 -0.000011 -0.000001 0.000001 14 C -0.028527 -0.000059 0.000009 -0.000003 0.000003 15 H 0.001868 -0.000001 0.000000 0.000000 0.000000 16 H 0.000902 0.000016 -0.000011 -0.000001 0.000001 17 C 0.515921 -0.048276 0.002103 -0.000030 0.000171 18 H -0.048276 -0.007616 0.000110 0.000092 0.000002 19 C 4.818143 0.376925 0.002103 -0.000030 0.000171 20 H 0.376925 0.643526 0.000110 0.000092 0.000002 21 C 0.002103 0.000110 4.533655 0.379872 0.354449 22 H -0.000030 0.000092 0.379872 0.635427 -0.069603 23 H 0.000171 0.000002 0.354449 -0.069603 0.717096 Mulliken charges: 1 1 C -0.117215 2 C -0.117216 3 C 0.129991 4 H 0.117531 5 C 0.129987 6 H 0.117529 7 H 0.081787 8 H 0.081784 9 O -0.494829 10 O -0.494816 11 C -0.187163 12 H 0.107701 13 H 0.086364 14 C -0.187158 15 H 0.107698 16 H 0.086362 17 C -0.055793 18 H 0.079582 19 C -0.055793 20 H 0.079582 21 C 0.305335 22 H 0.111762 23 H 0.086986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035431 2 C -0.035429 3 C 0.247522 5 C 0.247516 9 O -0.494829 10 O -0.494816 11 C 0.006901 14 C 0.006902 17 C 0.023789 19 C 0.023789 21 C 0.504084 Electronic spatial extent (au): = 1484.5215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1344 Y= 0.0000 Z= -1.0823 Tot= 1.0906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4510 YY= -66.3478 ZZ= -62.1799 XY= -0.0002 XZ= -2.8321 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5419 YY= -2.3549 ZZ= 1.8130 XY= -0.0002 XZ= -2.8321 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8756 YYY= -0.0001 ZZZ= -0.9547 XYY= 4.1259 XXY= 0.0007 XXZ= 0.4497 XZZ= -10.9230 YZZ= 0.0006 YYZ= -2.7881 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8355 YYYY= -453.9216 ZZZZ= -375.3060 XXXY= -0.0032 XXXZ= -18.8813 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -10.4148 ZZZY= -0.0008 XXYY= -281.2515 XXZZ= -254.8928 YYZZ= -134.6241 XXYZ= 0.0005 YYXZ= -1.2663 ZZXY= 0.0001 N-N= 6.492880495869D+02 E-N=-2.463732674009D+03 KE= 4.958946949776D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168653 29.026189 2 O -19.168648 29.026463 3 O -10.286950 15.888969 4 O -10.237828 15.881346 5 O -10.237223 15.892869 6 O -10.186000 15.882231 7 O -10.185832 15.888495 8 O -10.185288 15.892384 9 O -10.185273 15.885632 10 O -10.169311 15.876961 11 O -10.168819 15.886701 12 O -1.102321 2.293206 13 O -1.006626 2.786101 14 O -0.831090 1.397118 15 O -0.761224 1.736982 16 O -0.736251 1.479452 17 O -0.730187 1.516978 18 O -0.641484 1.873026 19 O -0.607600 1.688371 20 O -0.606646 1.520806 21 O -0.585230 1.409149 22 O -0.528301 1.343734 23 O -0.500149 1.235655 24 O -0.494167 0.985921 25 O -0.470212 1.375194 26 O -0.452818 1.139105 27 O -0.450784 1.552633 28 O -0.439634 1.445007 29 O -0.408827 1.373794 30 O -0.396872 1.221320 31 O -0.388219 1.327146 32 O -0.379312 1.734839 33 O -0.362453 1.610176 34 O -0.351009 2.008414 35 O -0.345861 1.369716 36 O -0.328627 2.072735 37 O -0.322254 1.466359 38 O -0.316973 1.375527 39 O -0.274827 1.485602 40 O -0.196858 1.364827 41 O -0.190925 1.730215 42 V -0.005199 1.487578 43 V 0.014635 1.606577 44 V 0.080985 0.916310 45 V 0.108333 1.696301 46 V 0.112368 1.189470 47 V 0.119720 0.933916 48 V 0.130475 1.026725 49 V 0.133630 1.176903 50 V 0.144415 1.764278 51 V 0.154331 1.482185 52 V 0.169336 1.329699 53 V 0.171399 1.174315 54 V 0.175000 1.492021 55 V 0.179409 1.648414 56 V 0.197287 1.279433 57 V 0.203284 1.209697 58 V 0.211852 2.231799 59 V 0.242208 1.370113 60 V 0.242295 1.417951 61 V 0.247984 1.298537 62 V 0.304658 1.654466 63 V 0.315373 1.455467 64 V 0.326513 1.785852 65 V 0.374443 2.399264 66 V 0.432947 1.965940 67 V 0.468332 1.801593 68 V 0.479459 1.846000 69 V 0.483599 1.697234 70 V 0.501959 1.972988 71 V 0.528600 2.057024 72 V 0.531494 2.121342 73 V 0.545314 2.658204 74 V 0.568188 2.009661 75 V 0.571702 2.111209 76 V 0.574408 1.878257 77 V 0.579849 2.302216 78 V 0.604815 2.032071 79 V 0.617118 1.909327 80 V 0.643114 2.544364 81 V 0.649920 2.596742 82 V 0.678484 2.400232 83 V 0.685252 2.202257 84 V 0.719082 2.403477 85 V 0.731804 2.492664 86 V 0.737247 2.069741 87 V 0.756623 2.594921 88 V 0.793087 2.648119 89 V 0.800034 2.447569 90 V 0.812036 2.574524 91 V 0.825483 2.484898 92 V 0.832382 2.418381 93 V 0.834011 2.608161 94 V 0.842916 2.339078 95 V 0.846804 2.592469 96 V 0.866877 2.402202 97 V 0.868541 2.574908 98 V 0.878262 2.663519 99 V 0.883182 2.364519 100 V 0.885864 2.456101 101 V 0.903836 2.566374 102 V 0.934201 2.494653 103 V 0.937537 2.627612 104 V 0.962589 2.426060 105 V 0.972530 2.799574 106 V 1.007174 2.574901 107 V 1.035431 2.338745 108 V 1.053927 2.686138 109 V 1.108614 2.433772 110 V 1.109252 2.620477 111 V 1.127813 2.504017 112 V 1.139310 2.850189 113 V 1.175054 2.704194 114 V 1.188941 2.358152 115 V 1.243599 2.394493 116 V 1.268579 2.649631 117 V 1.291628 2.452639 118 V 1.299745 2.987092 119 V 1.351177 2.490904 120 V 1.355299 2.457214 121 V 1.392042 2.506875 122 V 1.418917 2.577452 123 V 1.439475 2.598816 124 V 1.467257 2.603691 125 V 1.525012 2.817997 126 V 1.534541 2.746154 127 V 1.587129 2.711136 128 V 1.612280 2.746536 129 V 1.631773 2.760340 130 V 1.672275 2.689906 131 V 1.691656 2.728230 132 V 1.692860 2.837543 133 V 1.726027 3.017893 134 V 1.750135 2.893544 135 V 1.828644 3.038886 136 V 1.842190 3.113475 137 V 1.848388 3.109177 138 V 1.874975 3.088029 139 V 1.878894 3.123801 140 V 1.893080 3.191074 141 V 1.894648 3.092082 142 V 1.928985 3.059567 143 V 1.929189 3.275228 144 V 1.944045 3.357079 145 V 1.949333 3.788470 146 V 1.964335 3.320527 147 V 1.979103 3.229047 148 V 2.006765 3.316003 149 V 2.009791 3.273745 150 V 2.044185 3.267875 151 V 2.044605 3.196531 152 V 2.055518 3.261400 153 V 2.083772 3.244381 154 V 2.101603 3.397208 155 V 2.140518 3.307195 156 V 2.170355 3.341001 157 V 2.178296 3.509434 158 V 2.244719 3.494218 159 V 2.249628 3.395899 160 V 2.263739 3.201335 161 V 2.276997 3.444324 162 V 2.299899 3.590010 163 V 2.320201 3.622383 164 V 2.337366 3.579477 165 V 2.366582 3.509948 166 V 2.375497 3.514812 167 V 2.383445 3.645297 168 V 2.419303 3.546151 169 V 2.429239 3.603354 170 V 2.452398 3.675897 171 V 2.454873 3.503479 172 V 2.477355 3.674521 173 V 2.484743 3.736581 174 V 2.499219 3.522378 175 V 2.530748 3.789711 176 V 2.542983 3.702099 177 V 2.554410 3.743702 178 V 2.555990 3.726669 179 V 2.584067 3.741544 180 V 2.591347 3.878030 181 V 2.595237 3.655179 182 V 2.613090 3.790477 183 V 2.626674 3.924489 184 V 2.656299 3.980197 185 V 2.706834 3.819821 186 V 2.731840 4.060911 187 V 2.740729 3.978051 188 V 2.744940 4.004051 189 V 2.768716 3.983223 190 V 2.774759 3.825022 191 V 2.778274 4.075503 192 V 2.788022 4.224857 193 V 2.850343 4.226669 194 V 2.868505 4.589987 195 V 2.891152 4.105083 196 V 2.926826 4.213294 197 V 2.962953 4.313965 198 V 2.982410 4.342973 199 V 3.059936 4.618625 200 V 3.087456 4.566767 201 V 3.138586 4.927186 202 V 3.232522 4.930053 203 V 3.242781 5.004748 204 V 3.254923 4.780670 205 V 3.272155 5.058899 206 V 3.283264 5.042721 207 V 3.332028 5.049405 208 V 3.357358 5.092836 209 V 3.408570 5.023719 210 V 3.416188 5.059390 211 V 3.468044 5.253451 212 V 3.543188 5.190229 213 V 3.646191 5.823339 214 V 3.760949 5.663593 215 V 4.060890 10.844914 216 V 4.193402 10.096449 217 V 4.253054 10.755355 218 V 4.384811 10.037686 219 V 4.407661 10.112847 220 V 4.486315 10.199622 221 V 4.505339 9.839920 222 V 4.582550 10.331113 223 V 4.693474 10.338318 224 V 4.780080 10.414945 225 V 5.042973 11.563894 Total kinetic energy from orbitals= 4.958946949776D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RB3LYP|6-31G(d,p)|C9H12O2|TYL214|21 -Mar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine pop=full gfprint||Title Card Required ||0,1|C,1.1063381423,1.3659478625,0.3563410155|C,1.1060675258,-1.36600 40054,0.3566608306|C,-0.7156863479,0.6918828078,-0.8702231936|H,-0.385 2015329,1.3433433024,-1.6669473485|C,-0.7157716967,-0.6920045897,-0.87 00351322|H,-0.3853970136,-1.3436874123,-1.6666252981|H,0.9690310409,-2 .4443649302,0.3049986656|H,0.9694948878,2.444319771,0.3044025774|O,-1. 7810178944,-1.1439705825,-0.094813265|O,-1.7808616108,1.144182567,-0.0 951045273|C,2.1148422965,0.7783100661,-0.6084759985|H,3.1107427826,1.1 391144032,-0.3200129|H,1.9456298648,1.1713604526,-1.6191029754|C,2.114 6752203,-0.7787960337,-0.6083121613|H,3.1105082487,-1.1397593828,-0.31 98191653|H,1.9453309447,-1.1720188083,-1.6188506816|C,0.7850587125,-0. 7051753852,1.5285002432|H,0.3210848151,-1.2448512246,2.3492161153|C,0. 7851844194,0.7054616773,1.5283280069|H,0.3213090098,1.2454210827,2.348 9135288|C,-2.579398135,0.0002104284,0.1742245308|H,-2.8777197187,0.000 3520576,1.2265748684|H,-3.4696339613,0.0001978759,-0.4799777353||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=3.315e-009|RMSF=2.1 43e-006|Dipole=0.0648169,-0.0000244,-0.4241661|Quadrupole=0.5220322,-1 .7508231,1.2287909,-0.0004932,-2.1288133,0.0004985|PG=C01 [X(C9H12O2)] ||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 40 minutes 38.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 18:07:20 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1063381423,1.3659478625,0.3563410155 C,0,1.1060675258,-1.3660040054,0.3566608306 C,0,-0.7156863479,0.6918828078,-0.8702231936 H,0,-0.3852015329,1.3433433024,-1.6669473485 C,0,-0.7157716967,-0.6920045897,-0.8700351322 H,0,-0.3853970136,-1.3436874123,-1.6666252981 H,0,0.9690310409,-2.4443649302,0.3049986656 H,0,0.9694948878,2.444319771,0.3044025774 O,0,-1.7810178944,-1.1439705825,-0.094813265 O,0,-1.7808616108,1.144182567,-0.0951045273 C,0,2.1148422965,0.7783100661,-0.6084759985 H,0,3.1107427826,1.1391144032,-0.3200129 H,0,1.9456298648,1.1713604526,-1.6191029754 C,0,2.1146752203,-0.7787960337,-0.6083121613 H,0,3.1105082487,-1.1397593828,-0.3198191653 H,0,1.9453309447,-1.1720188083,-1.6188506816 C,0,0.7850587125,-0.7051753852,1.5285002432 H,0,0.3210848151,-1.2448512246,2.3492161153 C,0,0.7851844194,0.7054616773,1.5283280069 H,0,0.3213090098,1.2454210827,2.3489135288 C,0,-2.579398135,0.0002104284,0.1742245308 H,0,-2.8777197187,0.0003520576,1.2265748684 H,0,-3.4696339613,0.0001978759,-0.4799777353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5144 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.3831 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.2974 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0809 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3839 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.3928 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0809 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.3928 calculate D2E/DX2 analytically ! ! R14 R(9,21) 1.4209 calculate D2E/DX2 analytically ! ! R15 R(10,21) 1.4209 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0978 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0975 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.5571 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0978 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0975 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0863 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4106 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0863 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0938 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1048 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 99.5276 calculate D2E/DX2 analytically ! ! A2 A(3,1,11) 94.2526 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 97.3616 calculate D2E/DX2 analytically ! ! A4 A(8,1,11) 115.967 calculate D2E/DX2 analytically ! ! A5 A(8,1,19) 118.9764 calculate D2E/DX2 analytically ! ! A6 A(11,1,19) 120.6105 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 99.5263 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 94.253 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 97.3638 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 115.9669 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 118.9757 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.6107 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 88.5222 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.0595 calculate D2E/DX2 analytically ! ! A15 A(1,3,10) 102.3633 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 127.0714 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 116.6342 calculate D2E/DX2 analytically ! ! A18 A(5,3,10) 108.942 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.0613 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 88.5244 calculate D2E/DX2 analytically ! ! A21 A(2,5,9) 102.363 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 127.069 calculate D2E/DX2 analytically ! ! A23 A(3,5,9) 108.9423 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 116.6342 calculate D2E/DX2 analytically ! ! A25 A(5,9,21) 105.8915 calculate D2E/DX2 analytically ! ! A26 A(3,10,21) 105.8925 calculate D2E/DX2 analytically ! ! A27 A(1,11,12) 108.0107 calculate D2E/DX2 analytically ! ! A28 A(1,11,13) 110.184 calculate D2E/DX2 analytically ! ! A29 A(1,11,14) 112.8243 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 105.3151 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 109.1914 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 110.9906 calculate D2E/DX2 analytically ! ! A33 A(2,14,11) 112.8238 calculate D2E/DX2 analytically ! ! A34 A(2,14,15) 108.0116 calculate D2E/DX2 analytically ! ! A35 A(2,14,16) 110.1836 calculate D2E/DX2 analytically ! ! A36 A(11,14,15) 109.1918 calculate D2E/DX2 analytically ! ! A37 A(11,14,16) 110.9904 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 105.3151 calculate D2E/DX2 analytically ! ! A39 A(2,17,18) 120.1238 calculate D2E/DX2 analytically ! ! A40 A(2,17,19) 118.5331 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 119.7966 calculate D2E/DX2 analytically ! ! A42 A(1,19,17) 118.5332 calculate D2E/DX2 analytically ! ! A43 A(1,19,20) 120.124 calculate D2E/DX2 analytically ! ! A44 A(17,19,20) 119.7966 calculate D2E/DX2 analytically ! ! A45 A(9,21,10) 107.2567 calculate D2E/DX2 analytically ! ! A46 A(9,21,22) 109.6039 calculate D2E/DX2 analytically ! ! A47 A(9,21,23) 109.9161 calculate D2E/DX2 analytically ! ! A48 A(10,21,22) 109.6054 calculate D2E/DX2 analytically ! ! A49 A(10,21,23) 109.9156 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.4838 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 53.2643 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -178.2114 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,10) -63.6999 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,4) -63.9734 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,5) 64.5509 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,10) 179.0623 calculate D2E/DX2 analytically ! ! D7 D(19,1,3,4) 174.395 calculate D2E/DX2 analytically ! ! D8 D(19,1,3,5) -57.0807 calculate D2E/DX2 analytically ! ! D9 D(19,1,3,10) 57.4307 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 169.7311 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 55.1848 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -69.481 calculate D2E/DX2 analytically ! ! D13 D(8,1,11,12) 66.9732 calculate D2E/DX2 analytically ! ! D14 D(8,1,11,13) -47.5731 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,14) -172.2389 calculate D2E/DX2 analytically ! ! D16 D(19,1,11,12) -89.1245 calculate D2E/DX2 analytically ! ! D17 D(19,1,11,13) 156.3292 calculate D2E/DX2 analytically ! ! D18 D(19,1,11,14) 31.6634 calculate D2E/DX2 analytically ! ! D19 D(3,1,19,17) 65.985 calculate D2E/DX2 analytically ! ! D20 D(3,1,19,20) -99.81 calculate D2E/DX2 analytically ! ! D21 D(8,1,19,17) 171.193 calculate D2E/DX2 analytically ! ! D22 D(8,1,19,20) 5.3981 calculate D2E/DX2 analytically ! ! D23 D(11,1,19,17) -33.4144 calculate D2E/DX2 analytically ! ! D24 D(11,1,19,20) 160.7907 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) 178.2103 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) -53.2668 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,9) 63.6979 calculate D2E/DX2 analytically ! ! D28 D(14,2,5,3) -64.5522 calculate D2E/DX2 analytically ! ! D29 D(14,2,5,6) 63.9707 calculate D2E/DX2 analytically ! ! D30 D(14,2,5,9) -179.0646 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) 57.08 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) -174.3971 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,9) -57.4324 calculate D2E/DX2 analytically ! ! D34 D(5,2,14,11) 69.4859 calculate D2E/DX2 analytically ! ! D35 D(5,2,14,15) -169.7255 calculate D2E/DX2 analytically ! ! D36 D(5,2,14,16) -55.179 calculate D2E/DX2 analytically ! ! D37 D(7,2,14,11) 172.2425 calculate D2E/DX2 analytically ! ! D38 D(7,2,14,15) -66.9689 calculate D2E/DX2 analytically ! ! D39 D(7,2,14,16) 47.5776 calculate D2E/DX2 analytically ! ! D40 D(17,2,14,11) -31.6614 calculate D2E/DX2 analytically ! ! D41 D(17,2,14,15) 89.1272 calculate D2E/DX2 analytically ! ! D42 D(17,2,14,16) -156.3263 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,18) 99.8079 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,19) -65.9855 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,18) -5.3998 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,19) -171.1933 calculate D2E/DX2 analytically ! ! D47 D(14,2,17,18) -160.7909 calculate D2E/DX2 analytically ! ! D48 D(14,2,17,19) 33.4157 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.0004 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) -101.4248 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,9) 110.006 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) 101.4222 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) -0.0029 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,9) -148.5721 calculate D2E/DX2 analytically ! ! D55 D(10,3,5,2) -110.0046 calculate D2E/DX2 analytically ! ! D56 D(10,3,5,6) 148.5703 calculate D2E/DX2 analytically ! ! D57 D(10,3,5,9) 0.0011 calculate D2E/DX2 analytically ! ! D58 D(1,3,10,21) -123.76 calculate D2E/DX2 analytically ! ! D59 D(4,3,10,21) 141.6289 calculate D2E/DX2 analytically ! ! D60 D(5,3,10,21) -10.6343 calculate D2E/DX2 analytically ! ! D61 D(2,5,9,21) 123.7602 calculate D2E/DX2 analytically ! ! D62 D(3,5,9,21) 10.6324 calculate D2E/DX2 analytically ! ! D63 D(6,5,9,21) -141.6264 calculate D2E/DX2 analytically ! ! D64 D(5,9,21,10) -17.1157 calculate D2E/DX2 analytically ! ! D65 D(5,9,21,22) -136.0373 calculate D2E/DX2 analytically ! ! D66 D(5,9,21,23) 102.3519 calculate D2E/DX2 analytically ! ! D67 D(3,10,21,9) 17.1164 calculate D2E/DX2 analytically ! ! D68 D(3,10,21,22) 136.0371 calculate D2E/DX2 analytically ! ! D69 D(3,10,21,23) -102.3514 calculate D2E/DX2 analytically ! ! D70 D(1,11,14,2) -0.0016 calculate D2E/DX2 analytically ! ! D71 D(1,11,14,15) -120.1145 calculate D2E/DX2 analytically ! ! D72 D(1,11,14,16) 124.2214 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,2) 120.1103 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) -0.0026 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -115.6667 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,2) -124.2256 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,15) 115.6615 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,16) -0.0027 calculate D2E/DX2 analytically ! ! D79 D(2,17,19,1) -0.0014 calculate D2E/DX2 analytically ! ! D80 D(2,17,19,20) 165.8413 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,1) -165.8425 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,20) 0.0002 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 1.106338 1.365948 0.356341 2 6 0 1.106068 -1.366004 0.356661 3 6 0 -0.715686 0.691883 -0.870223 4 1 0 -0.385202 1.343343 -1.666947 5 6 0 -0.715772 -0.692005 -0.870035 6 1 0 -0.385397 -1.343687 -1.666625 7 1 0 0.969031 -2.444365 0.304999 8 1 0 0.969495 2.444320 0.304403 9 8 0 -1.781018 -1.143971 -0.094813 10 8 0 -1.780862 1.144183 -0.095105 11 6 0 2.114842 0.778310 -0.608476 12 1 0 3.110743 1.139114 -0.320013 13 1 0 1.945630 1.171360 -1.619103 14 6 0 2.114675 -0.778796 -0.608312 15 1 0 3.110508 -1.139759 -0.319819 16 1 0 1.945331 -1.172019 -1.618851 17 6 0 0.785059 -0.705175 1.528500 18 1 0 0.321085 -1.244851 2.349216 19 6 0 0.785184 0.705462 1.528328 20 1 0 0.321309 1.245421 2.348914 21 6 0 -2.579398 0.000210 0.174225 22 1 0 -2.877720 0.000352 1.226575 23 1 0 -3.469634 0.000198 -0.479978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731952 0.000000 3 C 2.297520 3.009806 0.000000 4 H 2.513742 3.695867 1.080921 0.000000 5 C 3.009859 2.297424 1.383887 2.210653 0.000000 6 H 3.695915 2.513693 2.210632 2.687031 1.080923 7 H 3.813132 1.088260 3.749062 4.479872 2.700006 8 H 1.088260 3.813129 2.700114 2.633168 3.749128 9 O 3.852279 2.930595 2.259768 3.256784 1.392836 10 O 2.930683 3.852206 1.392832 2.111450 2.259760 11 C 1.514355 2.558749 2.843919 2.773057 3.200408 12 H 2.127568 3.279059 3.891569 3.752009 4.277585 13 H 2.155146 3.323662 2.805944 2.337657 3.334110 14 C 2.558755 1.514356 3.200381 3.445804 2.843846 15 H 3.279094 2.127579 4.277572 4.494501 3.891483 16 H 3.323637 2.155142 3.334004 3.429394 2.805816 17 C 2.401402 1.383094 3.155611 3.972005 2.829423 18 H 3.377047 2.145030 3.897515 4.829820 3.426994 19 C 1.383089 2.401404 2.829460 3.462150 3.155618 20 H 2.145027 3.377049 3.427040 4.078711 3.897536 21 C 3.934852 3.934779 2.245596 3.163608 2.245605 22 H 4.300567 4.300493 3.090172 4.048301 3.090170 23 H 4.848115 4.848042 2.866173 3.567444 2.866190 6 7 8 9 10 6 H 0.000000 7 H 2.633110 0.000000 8 H 4.479920 4.888685 0.000000 9 O 2.111454 3.068166 4.538780 0.000000 10 O 3.256762 4.538685 3.068293 2.288153 0.000000 11 C 3.445831 3.540191 2.218278 4.374556 3.946381 12 H 4.494515 4.221243 2.584260 5.403010 4.896775 13 H 3.429491 4.210627 2.504623 4.644580 4.026170 14 C 2.772993 2.218278 3.540192 3.946322 4.374521 15 H 3.751910 2.584244 4.221281 4.896700 5.402998 16 H 2.337530 2.504640 4.210589 4.026059 4.644470 17 C 3.462151 2.134381 3.384044 3.067970 3.555301 18 H 4.078709 2.457131 4.267515 3.225258 4.012526 19 C 3.972027 3.384042 2.134383 3.555331 3.067996 20 H 4.829852 4.267511 2.457138 4.012577 3.225305 21 C 3.163610 4.310963 4.311062 1.420895 1.420870 22 H 4.048299 4.650101 4.650209 2.063564 2.063561 23 H 3.567447 5.127750 5.127850 2.075788 2.075760 11 12 13 14 15 11 C 0.000000 12 H 1.097820 0.000000 13 H 1.097492 1.745326 0.000000 14 C 1.557106 2.180286 2.203040 0.000000 15 H 2.180290 2.278874 2.895920 1.097819 0.000000 16 H 2.203037 2.895946 2.343379 1.097492 1.745326 17 C 2.921596 3.496743 3.843920 2.517790 3.002143 18 H 4.007330 4.537650 4.921868 3.490150 3.862082 19 C 2.517782 3.002106 3.386741 2.921609 3.496801 20 H 3.490144 3.862047 4.288247 4.007343 4.537714 21 C 4.822235 5.824009 5.006345 4.822192 5.823972 22 H 5.375714 6.288911 5.721350 5.375676 6.288884 23 H 5.639889 6.680126 5.656351 5.639841 6.680077 16 17 18 19 20 16 H 0.000000 17 C 3.386738 0.000000 18 H 4.288244 1.086322 0.000000 19 C 3.843905 1.410637 2.166325 0.000000 20 H 4.921851 2.166326 2.490272 1.086323 0.000000 21 C 5.006237 3.694753 3.833219 3.694779 3.833265 22 H 5.721251 3.742309 3.611538 3.742339 3.611596 23 H 5.656233 4.757515 4.891220 4.757538 4.891263 21 22 23 21 C 0.000000 22 H 1.093818 0.000000 23 H 1.104763 1.806290 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 1.101465 1.365988 0.286009 2 6 0 1.101367 -1.365964 0.286103 3 6 0 -0.754297 0.691912 -0.888880 4 1 0 -0.446391 1.343460 -1.694529 5 6 0 -0.754295 -0.691975 -0.888808 6 1 0 -0.446417 -1.343571 -1.694431 7 1 0 0.962996 -2.444329 0.238224 8 1 0 0.963151 2.444355 0.238032 9 8 0 -1.797288 -1.144072 -0.083970 10 8 0 -1.797276 1.144081 -0.084070 11 6 0 2.082469 0.778493 -0.706842 12 1 0 3.086067 1.139335 -0.446473 13 1 0 1.884874 1.171618 -1.712276 14 6 0 2.082399 -0.778613 -0.706806 15 1 0 3.085974 -1.139539 -0.446468 16 1 0 1.884722 -1.171762 -1.712216 17 6 0 0.813405 -0.705254 1.466564 18 1 0 0.372731 -1.245027 2.299959 19 6 0 0.813442 0.705383 1.466509 20 1 0 0.372798 1.245245 2.299863 21 6 0 -2.587854 0.000037 0.207515 22 1 0 -2.856458 0.000072 1.267840 23 1 0 -3.496138 0.000024 -0.421389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547087 0.9995277 0.9277836 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.081467858791 2.581342468431 0.540479149232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.081467858791 2.581342468431 0.540479149232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.081467858791 2.581342468431 0.540479149232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.081467858791 2.581342468431 0.540479149232 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.081281288854 -2.581298424445 0.540656572944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.081281288854 -2.581298424445 0.540656572944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.081281288854 -2.581298424445 0.540656572944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.081281288854 -2.581298424445 0.540656572944 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.425414813129 1.307524842225 -1.679740153132 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.425414813129 1.307524842225 -1.679740153132 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.425414813129 1.307524842225 -1.679740153132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.425414813129 1.307524842225 -1.679740153132 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.843556379231 2.538771515467 -3.202195464507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.843556379231 2.538771515467 -3.202195464507 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -0.843556379231 2.538771515467 -3.202195464507 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 16 S 6 bf 51 - 51 -1.425410212466 -1.307643363339 -1.679603806626 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 17 SP 3 bf 52 - 55 -1.425410212466 -1.307643363339 -1.679603806626 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 18 SP 1 bf 56 - 59 -1.425410212466 -1.307643363339 -1.679603806626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 19 D 1 bf 60 - 65 -1.425410212466 -1.307643363339 -1.679603806626 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -0.843605958787 -2.538980692195 -3.202010559244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -0.843605958787 -2.538980692195 -3.202010559244 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -0.843605958787 -2.538980692195 -3.202010559244 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 1.819797828127 -4.619113106047 0.450177414411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 1.819797828127 -4.619113106047 0.450177414411 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 1.819797828127 -4.619113106047 0.450177414411 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 1.820091871867 4.619162227719 0.449816058698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 1.820091871867 4.619162227719 0.449816058698 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 1.820091871867 4.619162227719 0.449816058698 0.1100000000D+01 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -3.396382440726 -2.161982701875 -0.158680131916 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 30 SP 3 bf 82 - 85 -3.396382440726 -2.161982701875 -0.158680131916 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 31 SP 1 bf 86 - 89 -3.396382440726 -2.161982701875 -0.158680131916 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -3.396382440726 -2.161982701875 -0.158680131916 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 33 S 6 bf 96 - 96 -3.396360353351 2.162000141731 -0.158869195975 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O10 Shell 34 SP 3 bf 97 - 100 -3.396360353351 2.162000141731 -0.158869195975 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O10 Shell 35 SP 1 bf 101 - 104 -3.396360353351 2.162000141731 -0.158869195975 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 36 D 1 bf 105 - 110 -3.396360353351 2.162000141731 -0.158869195975 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 3.935295419090 1.471138723235 -1.335737616631 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 38 SP 3 bf 112 - 115 3.935295419090 1.471138723235 -1.335737616631 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 39 SP 1 bf 116 - 119 3.935295419090 1.471138723235 -1.335737616631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 3.935295419090 1.471138723235 -1.335737616631 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 126 - 126 5.831821589141 2.153031080128 -0.843712165311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 127 - 127 5.831821589141 2.153031080128 -0.843712165311 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 43 P 1 bf 128 - 130 5.831821589141 2.153031080128 -0.843712165311 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 131 - 131 3.561896380557 2.214036395858 -3.235732928930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 45 S 1 bf 132 - 132 3.561896380557 2.214036395858 -3.235732928930 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 46 P 1 bf 133 - 135 3.561896380557 2.214036395858 -3.235732928930 0.1100000000D+01 0.1000000000D+01 Atom C14 Shell 47 S 6 bf 136 - 136 3.935163855265 -1.471365394714 -1.335670651873 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 48 SP 3 bf 137 - 140 3.935163855265 -1.471365394714 -1.335670651873 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 49 SP 1 bf 141 - 144 3.935163855265 -1.471365394714 -1.335670651873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 50 D 1 bf 145 - 150 3.935163855265 -1.471365394714 -1.335670651873 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 151 - 151 5.831645460150 -2.153416301569 -0.843701671445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 152 - 152 5.831645460150 -2.153416301569 -0.843701671445 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 53 P 1 bf 153 - 155 5.831645460150 -2.153416301569 -0.843701671445 0.1100000000D+01 0.1000000000D+01 Atom H16 Shell 54 S 3 bf 156 - 156 3.561609003206 -2.214308683624 -3.235618810620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 55 S 1 bf 157 - 157 3.561609003206 -2.214308683624 -3.235618810620 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 56 P 1 bf 158 - 160 3.561609003206 -2.214308683624 -3.235618810620 0.1100000000D+01 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 1.537112916189 -1.332736319246 2.771404753319 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 1.537112916189 -1.332736319246 2.771404753319 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 1.537112916189 -1.332736319246 2.771404753319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 1.537112916189 -1.332736319246 2.771404753319 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 0.704359079226 -2.352760036687 4.346293067181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 0.704359079226 -2.352760036687 4.346293067181 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 0.704359079226 -2.352760036687 4.346293067181 0.1100000000D+01 0.1000000000D+01 Atom C19 Shell 64 S 6 bf 181 - 181 1.537182380284 1.332981429412 2.771300473637 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 65 SP 3 bf 182 - 185 1.537182380284 1.332981429412 2.771300473637 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 66 SP 1 bf 186 - 189 1.537182380284 1.332981429412 2.771300473637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 67 D 1 bf 190 - 195 1.537182380284 1.332981429412 2.771300473637 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 68 S 3 bf 196 - 196 0.704486088326 2.353172668904 4.346111635282 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 69 S 1 bf 197 - 197 0.704486088326 2.353172668904 4.346111635282 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 70 P 1 bf 198 - 200 0.704486088326 2.353172668904 4.346111635282 0.1100000000D+01 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 -4.890334680287 0.000069987163 0.392146149817 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 72 SP 3 bf 202 - 205 -4.890334680287 0.000069987163 0.392146149817 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 73 SP 1 bf 206 - 209 -4.890334680287 0.000069987163 0.392146149817 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 -4.890334680287 0.000069987163 0.392146149817 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 -5.397923969371 0.000136189043 2.395869510602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 -5.397923969371 0.000136189043 2.395869510602 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 -5.397923969371 0.000136189043 2.395869510602 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -6.606742716142 0.000045531827 -0.796310687108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -6.606742716142 0.000045531827 -0.796310687108 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -6.606742716142 0.000045531827 -0.796310687108 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2880495869 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\TS_J_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383902 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 50 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 9.16D-13 1.23D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00663 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73725 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03543 1.05393 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29163 1.29975 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52501 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63177 1.67227 1.69166 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87497 1.87889 1.89308 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92919 1.94405 1.94933 1.96434 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05552 2.08377 2.10160 2.14052 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33737 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38345 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48474 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55441 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74494 2.76872 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78802 2.85034 2.86851 2.89115 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05994 3.08746 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27216 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06089 4.19340 Alpha virt. eigenvalues -- 4.25305 4.38481 4.40766 4.48632 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00026 2 2S -0.00013 -0.00006 0.00008 -0.00039 0.00096 3 2PX -0.00003 -0.00003 -0.00004 0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00003 0.00005 -0.00012 5 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00102 0.00028 -0.00055 0.00139 -0.00430 7 3PX 0.00009 0.00014 0.00021 -0.00081 0.00127 8 3PY -0.00042 -0.00009 0.00039 -0.00029 0.00142 9 3PZ -0.00027 -0.00025 -0.00034 -0.00002 -0.00039 10 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 11 4YY 0.00000 -0.00002 0.00004 -0.00022 0.00034 12 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 13 4XY -0.00001 0.00000 -0.00002 0.00007 -0.00012 14 4XZ -0.00002 0.00000 0.00002 0.00009 -0.00010 15 4YZ 0.00001 0.00001 0.00001 0.00000 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00026 17 2S 0.00007 -0.00012 0.00008 -0.00039 -0.00096 18 2PX 0.00001 -0.00005 -0.00004 0.00007 0.00005 19 2PY -0.00001 -0.00001 0.00003 -0.00005 -0.00012 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00067 0.00082 -0.00056 0.00139 0.00430 22 3PX 0.00000 0.00017 0.00021 -0.00081 -0.00127 23 3PY -0.00029 0.00031 -0.00039 0.00029 0.00142 24 3PZ 0.00008 -0.00036 -0.00034 -0.00002 0.00039 25 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00002 0.00004 -0.00022 -0.00034 27 4ZZ 0.00000 0.00000 0.00002 -0.00011 -0.00023 28 4XY 0.00000 0.00001 0.00002 -0.00007 -0.00012 29 4XZ 0.00001 -0.00001 0.00002 0.00009 0.00010 30 4YZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70242 -0.70202 32 2S 0.00021 0.00019 -0.00039 0.03460 -0.03558 33 2PX -0.00025 -0.00007 -0.00006 -0.00042 0.00030 34 2PY 0.00013 0.00009 0.00014 0.00030 0.00004 35 2PZ 0.00020 0.00008 0.00002 0.00050 -0.00057 36 3S -0.00190 -0.00078 0.00104 -0.00728 0.01921 37 3PX 0.00120 0.00000 -0.00088 -0.00004 0.00020 38 3PY -0.00065 -0.00032 -0.00051 -0.00049 -0.00479 39 3PZ -0.00109 -0.00004 0.00072 -0.00064 0.00250 40 4XX 0.00010 0.00002 0.00012 -0.00635 0.00606 41 4YY 0.00014 -0.00006 -0.00003 -0.00639 0.00577 42 4ZZ 0.00008 -0.00002 -0.00005 -0.00629 0.00597 43 4XY -0.00004 -0.00006 0.00004 -0.00009 -0.00007 44 4XZ -0.00008 -0.00002 -0.00017 -0.00021 0.00023 45 4YZ 0.00003 0.00006 0.00001 -0.00011 0.00009 46 4 H 1S 0.00003 0.00011 0.00006 -0.00031 0.00014 47 2S -0.00007 0.00010 0.00031 0.00156 -0.00077 48 3PX -0.00002 0.00002 0.00004 0.00005 -0.00013 49 3PY 0.00005 0.00001 0.00000 0.00005 -0.00002 50 3PZ -0.00002 0.00002 0.00000 -0.00007 0.00018 51 5 C 1S -0.00001 0.00000 -0.00012 0.70167 0.70277 52 2S -0.00006 0.00028 -0.00039 0.03456 0.03562 53 2PX 0.00016 -0.00020 -0.00006 -0.00042 -0.00031 54 2PY 0.00005 -0.00015 -0.00014 -0.00030 0.00003 55 2PZ -0.00011 0.00018 0.00002 0.00050 0.00057 56 3S 0.00109 -0.00174 0.00104 -0.00726 -0.01921 57 3PX -0.00097 0.00070 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0.00014 0.00026 98 2PX 0.00011 0.00005 0.00010 -0.00010 0.00006 99 2PY -0.00079 -0.00038 0.00000 -0.00004 -0.00003 100 2PZ -0.00028 -0.00014 -0.00005 0.00002 -0.00002 101 3S 0.01185 0.00572 0.00092 -0.00023 -0.00303 102 3PX 0.00034 0.00009 -0.00059 0.00043 -0.00045 103 3PY -0.00028 -0.00023 0.00045 0.00077 0.00024 104 3PZ -0.00024 -0.00001 0.00039 0.00017 -0.00007 105 4XX -0.00732 -0.00374 -0.00014 -0.00013 0.00031 106 4YY -0.00736 -0.00381 -0.00049 0.00001 0.00033 107 4ZZ -0.00732 -0.00370 0.00005 -0.00004 0.00031 108 4XY -0.00003 -0.00001 -0.00026 0.00003 -0.00016 109 4XZ 0.00002 0.00002 0.00018 0.00031 -0.00039 110 4YZ -0.00001 -0.00001 0.00005 -0.00014 0.00014 111 11 C 1S 0.00003 0.00001 -0.00002 -0.00007 0.00006 112 2S 0.00014 0.00003 -0.00004 -0.00009 0.00009 113 2PX -0.00001 0.00001 0.00004 0.00011 -0.00014 114 2PY 0.00000 -0.00002 0.00004 0.00003 0.00002 115 2PZ -0.00002 -0.00001 0.00001 0.00004 0.00002 116 3S -0.00103 -0.00022 -0.00002 0.00023 0.00042 117 3PX 0.00053 0.00005 -0.00023 -0.00036 0.00049 118 3PY 0.00014 -0.00013 -0.00020 0.00005 -0.00021 119 3PZ -0.00017 -0.00008 0.00006 -0.00031 0.00054 120 4XX 0.00002 0.00000 -0.00003 -0.00008 0.00009 121 4YY 0.00003 0.00001 -0.00004 -0.00005 0.00005 122 4ZZ 0.00003 0.00001 -0.00003 -0.00002 0.00005 123 4XY 0.00001 0.00001 -0.00001 -0.00005 0.00000 124 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00000 125 4YZ -0.00001 -0.00001 -0.00001 0.00001 -0.00005 126 12 H 1S 0.00000 0.00001 0.00003 0.00002 -0.00007 127 2S -0.00012 0.00002 0.00013 0.00036 -0.00045 128 3PX 0.00000 0.00000 -0.00001 -0.00005 0.00005 129 3PY 0.00000 0.00001 0.00000 -0.00002 0.00002 130 3PZ 0.00001 0.00000 -0.00002 0.00001 -0.00002 131 13 H 1S 0.00007 0.00001 -0.00002 -0.00004 0.00006 132 2S -0.00002 0.00000 0.00008 -0.00039 0.00028 133 3PX -0.00002 0.00000 0.00002 0.00004 -0.00003 134 3PY 0.00000 0.00000 0.00001 0.00001 0.00002 135 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 136 14 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00006 137 2S -0.00009 0.00011 -0.00004 -0.00009 -0.00009 138 2PX 0.00002 0.00000 0.00004 0.00011 0.00014 139 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00002 140 2PZ 0.00001 -0.00002 0.00001 0.00004 -0.00002 141 3S 0.00071 -0.00078 -0.00002 0.00023 -0.00042 142 3PX -0.00040 0.00035 -0.00023 -0.00036 -0.00049 143 3PY 0.00019 0.00002 0.00020 -0.00005 -0.00021 144 3PZ 0.00009 -0.00016 0.00006 -0.00031 -0.00054 145 4XX -0.00002 0.00001 -0.00003 -0.00008 -0.00009 146 4YY -0.00001 0.00003 -0.00004 -0.00005 -0.00005 147 4ZZ -0.00002 0.00002 -0.00003 -0.00002 -0.00005 148 4XY 0.00000 -0.00001 0.00001 0.00005 0.00000 149 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00000 150 4YZ 0.00000 0.00001 0.00001 -0.00001 -0.00005 151 15 H 1S 0.00001 0.00001 0.00003 0.00002 0.00007 152 2S 0.00011 -0.00006 0.00013 0.00036 0.00045 153 3PX 0.00000 0.00000 -0.00001 -0.00005 -0.00005 154 3PY 0.00000 -0.00001 0.00000 0.00002 0.00002 155 3PZ -0.00001 0.00001 -0.00002 0.00001 0.00002 156 16 H 1S -0.00005 0.00005 -0.00002 -0.00004 -0.00006 157 2S 0.00002 -0.00002 0.00008 -0.00039 -0.00028 158 3PX 0.00001 -0.00001 0.00002 0.00004 0.00003 159 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00002 160 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 161 17 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 162 2S -0.00007 0.00003 -0.00003 -0.00022 -0.00033 163 2PX 0.00004 -0.00006 0.00004 0.00010 0.00005 164 2PY 0.00001 -0.00001 -0.00002 -0.00005 0.00003 165 2PZ 0.00001 -0.00002 -0.00004 0.00013 0.00014 166 3S 0.00087 -0.00036 0.00061 0.00019 0.00044 167 3PX -0.00010 0.00006 -0.00005 -0.00014 -0.00042 168 3PY 0.00028 -0.00013 -0.00014 0.00020 0.00129 169 3PZ -0.00027 0.00018 -0.00014 -0.00013 0.00061 170 4XX -0.00006 0.00006 -0.00003 -0.00016 -0.00016 171 4YY -0.00003 0.00005 0.00000 -0.00014 -0.00015 172 4ZZ -0.00003 0.00003 0.00001 -0.00017 -0.00014 173 4XY -0.00002 0.00000 0.00002 -0.00004 -0.00009 174 4XZ -0.00001 0.00002 -0.00002 0.00004 0.00002 175 4YZ -0.00001 0.00000 -0.00001 0.00006 0.00001 176 18 H 1S -0.00003 0.00003 -0.00004 0.00007 0.00000 177 2S 0.00004 -0.00004 -0.00006 -0.00011 -0.00011 178 3PX 0.00002 -0.00002 0.00000 0.00005 0.00005 179 3PY -0.00001 -0.00001 0.00000 0.00002 -0.00003 180 3PZ 0.00001 -0.00001 0.00001 -0.00001 -0.00003 181 19 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 182 2S 0.00008 -0.00001 -0.00003 -0.00022 0.00033 183 2PX -0.00006 -0.00002 0.00004 0.00010 -0.00005 184 2PY 0.00001 0.00000 0.00002 0.00005 0.00003 185 2PZ -0.00002 -0.00001 -0.00004 0.00013 -0.00014 186 3S -0.00092 0.00022 0.00061 0.00019 -0.00044 187 3PX 0.00011 -0.00001 -0.00005 -0.00014 0.00042 188 3PY 0.00030 -0.00006 0.00014 -0.00020 0.00129 189 3PZ 0.00032 -0.00001 -0.00014 -0.00013 -0.00061 190 4XX 0.00008 0.00002 -0.00003 -0.00016 0.00016 191 4YY 0.00005 0.00002 0.00000 -0.00014 0.00015 192 4ZZ 0.00004 0.00001 0.00001 -0.00017 0.00014 193 4XY -0.00001 0.00001 -0.00002 0.00004 -0.00009 194 4XZ 0.00002 0.00001 -0.00002 0.00004 -0.00002 195 4YZ -0.00001 0.00000 0.00001 -0.00006 0.00001 196 20 H 1S 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0.00000 -0.00007 0.00000 219 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 220 3PZ -0.00006 0.00006 0.00000 0.00002 0.00000 221 23 H 1S -0.00148 -0.00100 0.00000 0.00404 0.00000 222 2S -0.00364 -0.00237 0.00000 0.00122 0.00000 223 3PX -0.00001 -0.00011 0.00000 0.00007 0.00000 224 3PY 0.00000 0.00000 -0.00006 0.00000 0.00005 225 3PZ -0.00003 0.00000 0.00000 0.00001 0.00000 216 217 218 219 220 216 22 H 1S 0.22788 217 2S 0.11901 0.16885 218 3PX 0.00000 0.00000 0.00013 219 3PY 0.00000 0.00000 0.00000 0.00006 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 221 23 H 1S -0.00069 -0.01140 0.00002 0.00000 0.00004 222 2S -0.01267 -0.04517 0.00013 0.00000 -0.00003 223 3PX -0.00001 -0.00009 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00007 0.00018 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.22765 222 2S 0.13195 0.22489 223 3PX 0.00000 0.00000 0.00035 224 3PY 0.00000 0.00000 0.00000 0.00007 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 Gross orbital populations: 1 1 1 C 1S 1.99271 2 2S 0.70431 3 2PX 0.60212 4 2PY 0.72174 5 2PZ 0.69716 6 3S 0.59361 7 3PX 0.33584 8 3PY 0.23415 9 3PZ 0.24065 10 4XX -0.01625 11 4YY -0.00176 12 4ZZ -0.00556 13 4XY 0.00353 14 4XZ 0.00787 15 4YZ 0.00711 16 2 C 1S 1.99271 17 2S 0.70431 18 2PX 0.60212 19 2PY 0.72175 20 2PZ 0.69715 21 3S 0.59362 22 3PX 0.33583 23 3PY 0.23416 24 3PZ 0.24064 25 4XX -0.01625 26 4YY -0.00176 27 4ZZ -0.00556 28 4XY 0.00353 29 4XZ 0.00787 30 4YZ 0.00711 31 3 C 1S 1.99226 32 2S 0.70639 33 2PX 0.60574 34 2PY 0.75263 35 2PZ 0.64094 36 3S 0.47663 37 3PX 0.26584 38 3PY 0.16789 39 3PZ 0.24145 40 4XX -0.00765 41 4YY 0.00028 42 4ZZ -0.00839 43 4XY 0.01199 44 4XZ 0.01159 45 4YZ 0.01242 46 4 H 1S 0.53366 47 2S 0.33538 48 3PX 0.00314 49 3PY 0.00425 50 3PZ 0.00604 51 5 C 1S 1.99226 52 2S 0.70639 53 2PX 0.60574 54 2PY 0.75264 55 2PZ 0.64093 56 3S 0.47664 57 3PX 0.26583 58 3PY 0.16790 59 3PZ 0.24144 60 4XX -0.00765 61 4YY 0.00028 62 4ZZ -0.00839 63 4XY 0.01199 64 4XZ 0.01159 65 4YZ 0.01242 66 6 H 1S 0.53366 67 2S 0.33538 68 3PX 0.00314 69 3PY 0.00425 70 3PZ 0.00604 71 7 H 1S 0.53782 72 2S 0.36761 73 3PX 0.00279 74 3PY 0.00785 75 3PZ 0.00214 76 8 H 1S 0.53782 77 2S 0.36761 78 3PX 0.00279 79 3PY 0.00785 80 3PZ 0.00214 81 9 O 1S 1.99235 82 2S 0.89707 83 2PX 0.90385 84 2PY 0.96602 85 2PZ 1.04384 86 3S 1.02149 87 3PX 0.49057 88 3PY 0.56386 89 3PZ 0.60441 90 4XX 0.00234 91 4YY -0.00214 92 4ZZ -0.00825 93 4XY 0.00883 94 4XZ 0.00471 95 4YZ 0.00587 96 10 O 1S 1.99235 97 2S 0.89707 98 2PX 0.90386 99 2PY 0.96603 100 2PZ 1.04384 101 3S 1.02148 102 3PX 0.49057 103 3PY 0.56386 104 3PZ 0.60441 105 4XX 0.00234 106 4YY -0.00214 107 4ZZ -0.00825 108 4XY 0.00883 109 4XZ 0.00471 110 4YZ 0.00587 111 11 C 1S 1.99227 112 2S 0.68618 113 2PX 0.70622 114 2PY 0.68370 115 2PZ 0.70752 116 3S 0.57360 117 3PX 0.29142 118 3PY 0.25753 119 3PZ 0.28567 120 4XX -0.00591 121 4YY -0.00427 122 4ZZ -0.00581 123 4XY 0.00671 124 4XZ 0.00532 125 4YZ 0.00702 126 12 H 1S 0.53340 127 2S 0.34684 128 3PX 0.00652 129 3PY 0.00279 130 3PZ 0.00275 131 13 H 1S 0.53739 132 2S 0.36439 133 3PX 0.00258 134 3PY 0.00281 135 3PZ 0.00646 136 14 C 1S 1.99227 137 2S 0.68618 138 2PX 0.70622 139 2PY 0.68370 140 2PZ 0.70752 141 3S 0.57360 142 3PX 0.29142 143 3PY 0.25753 144 3PZ 0.28567 145 4XX -0.00591 146 4YY -0.00427 147 4ZZ -0.00581 148 4XY 0.00671 149 4XZ 0.00532 150 4YZ 0.00702 151 15 H 1S 0.53340 152 2S 0.34684 153 3PX 0.00652 154 3PY 0.00279 155 3PZ 0.00275 156 16 H 1S 0.53739 157 2S 0.36440 158 3PX 0.00258 159 3PY 0.00281 160 3PZ 0.00646 161 17 C 1S 1.99202 162 2S 0.70957 163 2PX 0.60572 164 2PY 0.74791 165 2PZ 0.71900 166 3S 0.49298 167 3PX 0.40006 168 3PY 0.19155 169 3PZ 0.20153 170 4XX -0.02170 171 4YY -0.00111 172 4ZZ -0.00426 173 4XY 0.00628 174 4XZ 0.00476 175 4YZ 0.01149 176 18 H 1S 0.53809 177 2S 0.36934 178 3PX 0.00385 179 3PY 0.00353 180 3PZ 0.00561 181 19 C 1S 1.99202 182 2S 0.70957 183 2PX 0.60572 184 2PY 0.74791 185 2PZ 0.71900 186 3S 0.49298 187 3PX 0.40006 188 3PY 0.19156 189 3PZ 0.20153 190 4XX -0.02170 191 4YY -0.00111 192 4ZZ -0.00426 193 4XY 0.00628 194 4XZ 0.00476 195 4YZ 0.01149 196 20 H 1S 0.53809 197 2S 0.36934 198 3PX 0.00385 199 3PY 0.00353 200 3PZ 0.00561 201 21 C 1S 1.99198 202 2S 0.71895 203 2PX 0.67303 204 2PY 0.53289 205 2PZ 0.76890 206 3S 0.41938 207 3PX 0.17460 208 3PY 0.09461 209 3PZ 0.26941 210 4XX -0.00121 211 4YY 0.00390 212 4ZZ -0.00471 213 4XY 0.02522 214 4XZ 0.01518 215 4YZ 0.01255 216 22 H 1S 0.54564 217 2S 0.33169 218 3PX 0.00209 219 3PY 0.00107 220 3PZ 0.00776 221 23 H 1S 0.54475 222 2S 0.35758 223 3PX 0.00574 224 3PY 0.00116 225 3PZ 0.00379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967484 -0.024130 0.111975 -0.024668 -0.006192 0.001523 2 C -0.024130 4.967494 -0.006195 0.001523 0.111984 -0.024673 3 C 0.111975 -0.006195 4.863865 0.375795 0.509243 -0.044833 4 H -0.024668 0.001523 0.375795 0.596142 -0.044832 -0.000350 5 C -0.006192 0.111984 0.509243 -0.044832 4.863877 0.375792 6 H 0.001523 -0.024673 -0.044833 -0.000350 0.375792 0.596150 7 H 0.000183 0.372388 0.001023 -0.000047 -0.008895 -0.000276 8 H 0.372388 0.000183 -0.008893 -0.000276 0.001023 -0.000047 9 O -0.000027 -0.020553 -0.041710 0.002105 0.229501 -0.033542 10 O -0.020548 -0.000027 0.229507 -0.033542 -0.041711 0.002105 11 C 0.370082 -0.037162 -0.016304 -0.002766 -0.008329 0.000206 12 H -0.035076 0.002363 0.002052 -0.000262 0.000407 0.000013 13 H -0.037316 0.001760 -0.005765 0.007394 0.000505 -0.000488 14 C -0.037162 0.370079 -0.008330 0.000206 -0.016310 -0.002767 15 H 0.002363 -0.035073 0.000407 0.000013 0.002053 -0.000262 16 H 0.001760 -0.037319 0.000505 -0.000488 -0.005766 0.007396 17 C -0.045034 0.559878 -0.027204 0.001155 -0.014386 -0.000234 18 H 0.005745 -0.047153 0.000268 0.000012 -0.000075 -0.000106 19 C 0.559885 -0.045032 -0.014380 -0.000235 -0.027200 0.001155 20 H -0.047154 0.005745 -0.000075 -0.000106 0.000268 0.000012 21 C 0.001016 0.001017 -0.060600 0.005298 -0.060599 0.005298 22 H 0.000222 0.000222 0.004915 -0.000319 0.004914 -0.000319 23 H -0.000104 -0.000104 0.004742 0.000718 0.004742 0.000718 7 8 9 10 11 12 1 C 0.000183 0.372388 -0.000027 -0.020548 0.370082 -0.035076 2 C 0.372388 0.000183 -0.020553 -0.000027 -0.037162 0.002363 3 C 0.001023 -0.008893 -0.041710 0.229507 -0.016304 0.002052 4 H -0.000047 -0.000276 0.002105 -0.033542 -0.002766 -0.000262 5 C -0.008895 0.001023 0.229501 -0.041711 -0.008329 0.000407 6 H -0.000276 -0.000047 -0.033542 0.002105 0.000206 0.000013 7 H 0.641150 -0.000004 0.000674 -0.000014 0.005274 -0.000116 8 H -0.000004 0.641152 -0.000014 0.000674 -0.051644 -0.000863 9 O 0.000674 -0.000014 8.217366 -0.045897 0.000182 -0.000001 10 O -0.000014 0.000674 -0.045897 8.217339 0.000340 -0.000026 11 C 0.005274 -0.051644 0.000182 0.000340 4.967728 0.378317 12 H -0.000116 -0.000863 -0.000001 -0.000026 0.378317 0.635979 13 H -0.000169 -0.001712 -0.000005 0.000146 0.365185 -0.043609 14 C -0.051644 0.005274 0.000340 0.000182 0.332938 -0.035256 15 H -0.000863 -0.000116 -0.000026 -0.000001 -0.035255 -0.012370 16 H -0.001711 -0.000169 0.000146 -0.000005 -0.029230 0.004890 17 C -0.037074 0.007073 0.001434 0.002491 -0.028527 0.001868 18 H -0.008520 -0.000153 0.000500 -0.000014 -0.000059 -0.000001 19 C 0.007073 -0.037075 0.002490 0.001433 -0.029268 -0.005954 20 H -0.000153 -0.008519 -0.000014 0.000500 0.005447 -0.000057 21 C -0.000071 -0.000071 0.265484 0.265493 0.000009 0.000000 22 H 0.000004 0.000004 -0.033609 -0.033609 -0.000003 0.000000 23 H 0.000000 0.000000 -0.049996 -0.049999 0.000003 0.000000 13 14 15 16 17 18 1 C -0.037316 -0.037162 0.002363 0.001760 -0.045034 0.005745 2 C 0.001760 0.370079 -0.035073 -0.037319 0.559878 -0.047153 3 C -0.005765 -0.008330 0.000407 0.000505 -0.027204 0.000268 4 H 0.007394 0.000206 0.000013 -0.000488 0.001155 0.000012 5 C 0.000505 -0.016310 0.002053 -0.005766 -0.014386 -0.000075 6 H -0.000488 -0.002767 -0.000262 0.007396 -0.000234 -0.000106 7 H -0.000169 -0.051644 -0.000863 -0.001711 -0.037074 -0.008520 8 H -0.001712 0.005274 -0.000116 -0.000169 0.007073 -0.000153 9 O -0.000005 0.000340 -0.000026 0.000146 0.001434 0.000500 10 O 0.000146 0.000182 -0.000001 -0.000005 0.002491 -0.000014 11 C 0.365185 0.332938 -0.035255 -0.029230 -0.028527 -0.000059 12 H -0.043609 -0.035256 -0.012370 0.004890 0.001868 -0.000001 13 H 0.660569 -0.029229 0.004889 -0.012933 0.000902 0.000016 14 C -0.029229 4.967737 0.378315 0.365183 -0.029267 0.005447 15 H 0.004889 0.378315 0.635979 -0.043609 -0.005953 -0.000057 16 H -0.012933 0.365183 -0.043609 0.660574 0.003701 -0.000195 17 C 0.000902 -0.029267 -0.005953 0.003701 4.818157 0.376925 18 H 0.000016 0.005447 -0.000057 -0.000195 0.376925 0.643525 19 C 0.003701 -0.028527 0.001868 0.000902 0.515921 -0.048276 20 H -0.000195 -0.000059 -0.000001 0.000016 -0.048276 -0.007616 21 C -0.000011 0.000009 0.000000 -0.000011 0.002103 0.000110 22 H -0.000001 -0.000003 0.000000 -0.000001 -0.000030 0.000092 23 H 0.000001 0.000003 0.000000 0.000001 0.000171 0.000002 19 20 21 22 23 1 C 0.559885 -0.047154 0.001016 0.000222 -0.000104 2 C -0.045032 0.005745 0.001017 0.000222 -0.000104 3 C -0.014380 -0.000075 -0.060600 0.004915 0.004742 4 H -0.000235 -0.000106 0.005298 -0.000319 0.000718 5 C -0.027200 0.000268 -0.060599 0.004914 0.004742 6 H 0.001155 0.000012 0.005298 -0.000319 0.000718 7 H 0.007073 -0.000153 -0.000071 0.000004 0.000000 8 H -0.037075 -0.008519 -0.000071 0.000004 0.000000 9 O 0.002490 -0.000014 0.265484 -0.033609 -0.049996 10 O 0.001433 0.000500 0.265493 -0.033609 -0.049999 11 C -0.029268 0.005447 0.000009 -0.000003 0.000003 12 H -0.005954 -0.000057 0.000000 0.000000 0.000000 13 H 0.003701 -0.000195 -0.000011 -0.000001 0.000001 14 C -0.028527 -0.000059 0.000009 -0.000003 0.000003 15 H 0.001868 -0.000001 0.000000 0.000000 0.000000 16 H 0.000902 0.000016 -0.000011 -0.000001 0.000001 17 C 0.515921 -0.048276 0.002103 -0.000030 0.000171 18 H -0.048276 -0.007616 0.000110 0.000092 0.000002 19 C 4.818143 0.376925 0.002103 -0.000030 0.000171 20 H 0.376925 0.643526 0.000110 0.000092 0.000002 21 C 0.002103 0.000110 4.533655 0.379872 0.354449 22 H -0.000030 0.000092 0.379872 0.635427 -0.069603 23 H 0.000171 0.000002 0.354449 -0.069603 0.717096 Mulliken charges: 1 1 C -0.117215 2 C -0.117216 3 C 0.129991 4 H 0.117531 5 C 0.129987 6 H 0.117529 7 H 0.081787 8 H 0.081784 9 O -0.494829 10 O -0.494816 11 C -0.187163 12 H 0.107701 13 H 0.086364 14 C -0.187158 15 H 0.107698 16 H 0.086362 17 C -0.055793 18 H 0.079582 19 C -0.055793 20 H 0.079582 21 C 0.305336 22 H 0.111762 23 H 0.086986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035431 2 C -0.035429 3 C 0.247522 5 C 0.247516 9 O -0.494829 10 O -0.494816 11 C 0.006901 14 C 0.006902 17 C 0.023789 19 C 0.023789 21 C 0.504084 APT charges: 1 1 C 0.094591 2 C 0.094597 3 C 0.310202 4 H 0.011989 5 C 0.310194 6 H 0.011987 7 H -0.021801 8 H -0.021804 9 O -0.645915 10 O -0.645934 11 C 0.091082 12 H -0.050454 13 H -0.044354 14 C 0.091086 15 H -0.050453 16 H -0.044356 17 C -0.070042 18 H 0.009611 19 C -0.070021 20 H 0.009609 21 C 0.807125 22 H -0.050824 23 H -0.126115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072787 2 C 0.072796 3 C 0.322190 5 C 0.322181 9 O -0.645915 10 O -0.645934 11 C -0.003725 14 C -0.003723 17 C -0.060431 19 C -0.060412 21 C 0.630187 Electronic spatial extent (au): = 1484.5215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1344 Y= 0.0000 Z= -1.0823 Tot= 1.0906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4510 YY= -66.3478 ZZ= -62.1799 XY= -0.0002 XZ= -2.8321 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5419 YY= -2.3549 ZZ= 1.8130 XY= -0.0002 XZ= -2.8321 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8756 YYY= -0.0001 ZZZ= -0.9547 XYY= 4.1259 XXY= 0.0007 XXZ= 0.4497 XZZ= -10.9230 YZZ= 0.0006 YYZ= -2.7881 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8355 YYYY= -453.9215 ZZZZ= -375.3060 XXXY= -0.0032 XXXZ= -18.8813 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -10.4148 ZZZY= -0.0008 XXYY= -281.2515 XXZZ= -254.8928 YYZZ= -134.6241 XXYZ= 0.0005 YYXZ= -1.2663 ZZXY= 0.0001 N-N= 6.492880495869D+02 E-N=-2.463732676403D+03 KE= 4.958946960534D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168653 29.026188 2 O -19.168648 29.026464 3 O -10.286949 15.888969 4 O -10.237828 15.881346 5 O -10.237223 15.892869 6 O -10.186000 15.882231 7 O -10.185832 15.888495 8 O -10.185288 15.892386 9 O -10.185273 15.885631 10 O -10.169311 15.876961 11 O -10.168819 15.886701 12 O -1.102321 2.293206 13 O -1.006626 2.786101 14 O -0.831090 1.397118 15 O -0.761224 1.736982 16 O -0.736251 1.479452 17 O -0.730187 1.516978 18 O -0.641484 1.873026 19 O -0.607600 1.688371 20 O -0.606646 1.520806 21 O -0.585230 1.409149 22 O -0.528301 1.343733 23 O -0.500149 1.235655 24 O -0.494167 0.985921 25 O -0.470212 1.375194 26 O -0.452818 1.139105 27 O -0.450784 1.552633 28 O -0.439634 1.445007 29 O -0.408827 1.373794 30 O -0.396872 1.221320 31 O -0.388219 1.327146 32 O -0.379312 1.734838 33 O -0.362453 1.610179 34 O -0.351009 2.008412 35 O -0.345861 1.369715 36 O -0.328627 2.072735 37 O -0.322254 1.466358 38 O -0.316973 1.375527 39 O -0.274828 1.485602 40 O -0.196859 1.364827 41 O -0.190925 1.730215 42 V -0.005199 1.487578 43 V 0.014635 1.606577 44 V 0.080985 0.916310 45 V 0.108333 1.696301 46 V 0.112368 1.189471 47 V 0.119720 0.933916 48 V 0.130475 1.026725 49 V 0.133630 1.176903 50 V 0.144415 1.764278 51 V 0.154331 1.482185 52 V 0.169336 1.329699 53 V 0.171399 1.174316 54 V 0.175000 1.492020 55 V 0.179409 1.648414 56 V 0.197287 1.279433 57 V 0.203284 1.209697 58 V 0.211852 2.231799 59 V 0.242208 1.370113 60 V 0.242295 1.417951 61 V 0.247984 1.298537 62 V 0.304658 1.654465 63 V 0.315373 1.455467 64 V 0.326513 1.785852 65 V 0.374443 2.399264 66 V 0.432947 1.965940 67 V 0.468332 1.801593 68 V 0.479459 1.846000 69 V 0.483599 1.697234 70 V 0.501959 1.972988 71 V 0.528600 2.057023 72 V 0.531494 2.121343 73 V 0.545314 2.658204 74 V 0.568188 2.009661 75 V 0.571702 2.111209 76 V 0.574408 1.878256 77 V 0.579849 2.302216 78 V 0.604815 2.032071 79 V 0.617118 1.909327 80 V 0.643114 2.544364 81 V 0.649920 2.596742 82 V 0.678484 2.400232 83 V 0.685252 2.202257 84 V 0.719082 2.403477 85 V 0.731804 2.492664 86 V 0.737247 2.069741 87 V 0.756623 2.594921 88 V 0.793087 2.648119 89 V 0.800034 2.447569 90 V 0.812036 2.574524 91 V 0.825483 2.484898 92 V 0.832382 2.418381 93 V 0.834011 2.608161 94 V 0.842916 2.339078 95 V 0.846804 2.592469 96 V 0.866877 2.402202 97 V 0.868541 2.574908 98 V 0.878262 2.663519 99 V 0.883182 2.364519 100 V 0.885864 2.456101 101 V 0.903836 2.566374 102 V 0.934201 2.494653 103 V 0.937537 2.627612 104 V 0.962589 2.426060 105 V 0.972530 2.799573 106 V 1.007174 2.574901 107 V 1.035431 2.338745 108 V 1.053927 2.686138 109 V 1.108614 2.433772 110 V 1.109252 2.620477 111 V 1.127813 2.504017 112 V 1.139310 2.850190 113 V 1.175054 2.704193 114 V 1.188941 2.358152 115 V 1.243599 2.394493 116 V 1.268579 2.649631 117 V 1.291628 2.452639 118 V 1.299745 2.987092 119 V 1.351177 2.490904 120 V 1.355299 2.457214 121 V 1.392042 2.506874 122 V 1.418917 2.577452 123 V 1.439475 2.598816 124 V 1.467257 2.603691 125 V 1.525012 2.817997 126 V 1.534541 2.746154 127 V 1.587129 2.711136 128 V 1.612280 2.746536 129 V 1.631773 2.760340 130 V 1.672275 2.689906 131 V 1.691656 2.728230 132 V 1.692860 2.837543 133 V 1.726027 3.017893 134 V 1.750135 2.893544 135 V 1.828644 3.038886 136 V 1.842190 3.113475 137 V 1.848388 3.109177 138 V 1.874975 3.088029 139 V 1.878894 3.123801 140 V 1.893080 3.191074 141 V 1.894648 3.092082 142 V 1.928985 3.059567 143 V 1.929189 3.275227 144 V 1.944045 3.357079 145 V 1.949333 3.788470 146 V 1.964335 3.320527 147 V 1.979103 3.229047 148 V 2.006765 3.316003 149 V 2.009791 3.273745 150 V 2.044185 3.267875 151 V 2.044605 3.196531 152 V 2.055518 3.261400 153 V 2.083772 3.244381 154 V 2.101603 3.397208 155 V 2.140518 3.307195 156 V 2.170355 3.341001 157 V 2.178296 3.509434 158 V 2.244719 3.494218 159 V 2.249628 3.395899 160 V 2.263739 3.201335 161 V 2.276997 3.444324 162 V 2.299899 3.590010 163 V 2.320201 3.622383 164 V 2.337366 3.579477 165 V 2.366582 3.509948 166 V 2.375497 3.514812 167 V 2.383445 3.645297 168 V 2.419303 3.546151 169 V 2.429239 3.603354 170 V 2.452398 3.675897 171 V 2.454873 3.503480 172 V 2.477355 3.674521 173 V 2.484743 3.736581 174 V 2.499219 3.522378 175 V 2.530748 3.789711 176 V 2.542983 3.702099 177 V 2.554410 3.743702 178 V 2.555990 3.726669 179 V 2.584067 3.741544 180 V 2.591347 3.878029 181 V 2.595237 3.655179 182 V 2.613090 3.790477 183 V 2.626674 3.924489 184 V 2.656299 3.980197 185 V 2.706834 3.819821 186 V 2.731840 4.060911 187 V 2.740729 3.978051 188 V 2.744940 4.004050 189 V 2.768716 3.983223 190 V 2.774759 3.825021 191 V 2.778274 4.075503 192 V 2.788022 4.224857 193 V 2.850343 4.226669 194 V 2.868505 4.589987 195 V 2.891152 4.105083 196 V 2.926826 4.213294 197 V 2.962953 4.313965 198 V 2.982410 4.342973 199 V 3.059936 4.618625 200 V 3.087456 4.566767 201 V 3.138586 4.927186 202 V 3.232522 4.930053 203 V 3.242781 5.004748 204 V 3.254923 4.780670 205 V 3.272155 5.058899 206 V 3.283264 5.042721 207 V 3.332028 5.049406 208 V 3.357358 5.092836 209 V 3.408570 5.023719 210 V 3.416188 5.059390 211 V 3.468044 5.253451 212 V 3.543188 5.190229 213 V 3.646191 5.823339 214 V 3.760949 5.663593 215 V 4.060890 10.844914 216 V 4.193402 10.096449 217 V 4.253054 10.755355 218 V 4.384811 10.037686 219 V 4.407661 10.112847 220 V 4.486315 10.199621 221 V 4.505339 9.839920 222 V 4.582550 10.331113 223 V 4.693474 10.338318 224 V 4.780080 10.414945 225 V 5.042973 11.563894 Total kinetic energy from orbitals= 4.958946960534D+02 Exact polarizability: 114.278 0.000 96.972 1.759 0.000 95.988 Approx polarizability: 164.578 0.001 178.095 17.138 -0.001 168.039 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 --- -523.0138 -5.7968 -4.6171 -4.5683 -0.0007 -0.0003 Low frequencies --- 0.0009 66.1996 109.5203 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1739174 6.5682093 5.5760146 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 -- -523.0138 66.1898 109.5196 Red. masses -- 7.0510 3.4196 2.2776 Frc consts -- 1.1364 0.0088 0.0161 IR Inten -- 0.5183 0.3244 1.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 0.21 -0.12 -0.04 0.03 0.03 0.00 0.01 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 0.03 0.00 0.01 3 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 0.06 4 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 0.06 5 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 0.06 6 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 0.06 7 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 0.03 0.00 0.02 8 1 0.13 0.06 0.10 -0.21 -0.05 0.05 0.03 0.00 0.02 9 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 0.01 0.08 10 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 -0.01 0.08 11 6 0.00 0.00 0.01 0.02 0.07 0.11 -0.02 0.00 -0.04 12 1 0.06 -0.02 -0.15 -0.01 0.00 0.33 -0.01 0.00 -0.08 13 1 -0.11 0.01 0.03 0.20 0.21 0.13 -0.06 0.00 -0.03 14 6 0.00 0.00 0.01 -0.02 0.07 -0.11 -0.02 0.00 -0.04 15 1 0.06 0.02 -0.15 0.01 0.00 -0.33 -0.01 0.00 -0.08 16 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 -0.06 0.00 -0.03 17 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 0.07 0.00 0.02 18 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 0.10 0.00 0.03 19 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 0.07 0.00 0.02 20 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 0.10 0.00 0.03 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 -0.24 22 1 -0.03 0.00 0.01 0.00 0.26 0.00 -0.56 0.00 -0.35 23 1 -0.01 0.00 -0.01 0.00 0.02 0.00 0.13 0.00 -0.62 4 5 6 A A A Frequencies -- 132.0001 162.5582 167.0876 Red. masses -- 4.3925 2.6098 4.6879 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0198 0.0411 1.0330 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 0.12 -0.03 0.02 -0.06 -0.03 0.00 -0.08 2 6 -0.24 0.10 -0.12 0.03 0.02 0.06 -0.03 0.00 -0.08 3 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 -0.03 0.00 -0.05 4 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 -0.13 0.02 -0.08 5 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 -0.03 0.00 -0.05 6 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 -0.13 -0.02 -0.08 7 1 -0.31 0.11 -0.16 0.05 0.02 0.13 -0.03 0.00 -0.10 8 1 0.31 0.11 0.16 -0.05 0.02 -0.13 -0.03 0.00 -0.10 9 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 0.14 0.02 0.20 10 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 0.14 -0.02 0.20 11 6 0.14 0.02 0.08 0.11 -0.01 0.09 0.08 0.00 0.03 12 1 0.20 -0.19 0.12 0.09 -0.18 0.39 0.05 0.00 0.14 13 1 0.22 0.16 0.12 0.40 0.13 0.09 0.18 0.00 0.01 14 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 0.08 0.00 0.04 15 1 -0.20 -0.19 -0.12 -0.09 -0.18 -0.39 0.05 0.00 0.15 16 1 -0.22 0.16 -0.12 -0.40 0.13 -0.09 0.19 0.00 0.01 17 6 -0.08 0.04 -0.04 0.04 0.09 0.03 -0.22 0.00 -0.13 18 1 -0.13 0.04 -0.07 0.09 0.10 0.07 -0.38 0.00 -0.21 19 6 0.08 0.04 0.04 -0.04 0.09 -0.03 -0.22 0.00 -0.13 20 1 0.13 0.04 0.07 -0.09 0.10 -0.07 -0.38 0.00 -0.21 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 -0.19 0.00 -0.07 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 0.23 0.00 -0.24 7 8 9 A A A Frequencies -- 233.0309 265.3174 391.5417 Red. masses -- 4.1757 4.0960 3.2643 Frc consts -- 0.1336 0.1699 0.2948 IR Inten -- 0.0766 0.7659 3.5948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.07 -0.05 0.01 0.09 0.14 0.01 0.04 2 6 0.07 -0.06 0.07 -0.05 -0.01 0.09 0.14 -0.01 0.04 3 6 -0.08 0.18 0.03 0.08 -0.01 -0.07 0.10 0.00 0.17 4 1 -0.15 0.25 0.05 0.13 0.03 -0.02 0.16 -0.03 0.17 5 6 0.08 0.18 -0.03 0.08 0.01 -0.07 0.10 0.00 0.17 6 1 0.15 0.25 -0.05 0.13 -0.03 -0.02 0.16 0.03 0.17 7 1 0.01 -0.05 0.13 -0.06 -0.01 0.11 0.25 -0.03 0.08 8 1 -0.01 -0.05 -0.13 -0.06 0.01 0.11 0.25 0.03 0.08 9 8 0.20 0.05 0.04 0.16 0.00 0.00 -0.05 -0.01 -0.04 10 8 -0.20 0.05 -0.04 0.16 0.00 0.00 -0.05 0.01 -0.04 11 6 0.05 -0.12 0.06 -0.24 0.00 -0.07 0.01 -0.01 -0.10 12 1 0.02 -0.21 0.29 -0.18 -0.01 -0.29 0.06 0.02 -0.30 13 1 0.28 -0.05 0.04 -0.43 0.00 -0.03 -0.18 -0.01 -0.06 14 6 -0.05 -0.12 -0.06 -0.24 0.00 -0.07 0.01 0.01 -0.10 15 1 -0.02 -0.21 -0.29 -0.18 0.01 -0.29 0.06 -0.02 -0.30 16 1 -0.28 -0.05 -0.04 -0.43 0.00 -0.03 -0.18 0.01 -0.06 17 6 0.05 0.01 0.03 -0.05 -0.01 0.08 -0.16 0.01 -0.05 18 1 0.08 0.03 0.06 -0.01 -0.01 0.09 -0.33 -0.02 -0.16 19 6 -0.05 0.01 -0.03 -0.05 0.01 0.08 -0.16 -0.01 -0.05 20 1 -0.08 0.03 -0.06 -0.01 0.01 0.09 -0.33 0.02 -0.16 21 6 0.00 -0.10 0.00 0.15 0.00 -0.03 -0.04 0.00 0.01 22 1 0.00 -0.13 0.00 0.10 0.00 -0.05 0.02 0.00 0.02 23 1 0.00 -0.27 0.00 0.18 0.00 -0.08 -0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.8767 548.8429 582.5861 Red. masses -- 3.2741 5.4730 3.7753 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8731 0.0042 1.3028 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.05 0.08 -0.06 -0.16 0.07 0.03 0.03 2 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 -0.07 0.03 -0.03 3 6 -0.12 0.01 -0.10 0.01 0.02 0.02 0.20 -0.01 0.22 4 1 -0.05 0.05 -0.03 0.00 0.04 0.03 0.36 0.06 0.34 5 6 0.12 0.01 0.10 -0.01 0.02 -0.02 -0.20 -0.01 -0.22 6 1 0.05 0.05 0.03 0.00 0.04 -0.03 -0.36 0.06 -0.34 7 1 0.04 0.00 0.02 0.09 -0.07 -0.10 -0.04 0.03 0.02 8 1 -0.04 0.00 -0.02 -0.09 -0.07 0.10 0.04 0.03 -0.02 9 8 -0.03 0.01 -0.05 0.02 0.01 0.00 0.04 -0.01 0.09 10 8 0.03 0.01 0.05 -0.02 0.01 0.00 -0.04 -0.01 -0.09 11 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 0.03 -0.01 0.00 12 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 0.07 -0.02 -0.16 13 1 -0.14 -0.05 0.01 0.25 0.16 -0.18 -0.10 -0.03 0.01 14 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 -0.03 -0.01 0.00 15 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 -0.07 -0.02 0.16 16 1 0.14 -0.05 -0.01 -0.25 0.16 0.18 0.10 -0.03 -0.01 17 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 0.12 0.03 0.03 18 1 0.52 -0.08 0.20 -0.04 -0.02 0.32 0.27 0.01 0.09 19 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 -0.12 0.03 -0.03 20 1 -0.52 -0.08 -0.20 0.04 -0.02 -0.32 -0.27 0.01 -0.09 21 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 23 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 596.8539 701.2113 744.3453 Red. masses -- 5.4456 1.1726 6.5395 Frc consts -- 1.1430 0.3397 2.1347 IR Inten -- 2.3501 18.3891 1.4472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 2 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 4 1 0.21 -0.01 0.16 -0.26 -0.07 -0.21 -0.01 0.27 0.13 5 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 6 1 0.21 0.01 0.16 -0.26 0.07 -0.21 -0.01 -0.27 0.13 7 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 8 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 9 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 10 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 11 6 -0.13 0.05 0.13 0.00 -0.01 0.00 0.00 0.01 0.01 12 1 -0.09 -0.10 0.21 0.00 0.00 -0.01 0.01 0.03 -0.06 13 1 0.09 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.03 0.01 14 6 -0.13 -0.05 0.13 0.00 0.01 0.00 0.00 -0.01 0.01 15 1 -0.09 0.10 0.21 0.00 0.00 -0.01 0.01 -0.03 -0.06 16 1 0.09 0.04 0.05 0.00 0.02 0.00 -0.06 0.03 0.01 17 6 0.07 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 18 1 0.03 0.21 -0.08 0.37 -0.03 0.18 -0.20 0.05 -0.09 19 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 20 1 0.03 -0.21 -0.08 0.37 0.03 0.18 -0.20 -0.05 -0.09 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 23 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 16 17 18 A A A Frequencies -- 777.7463 816.5012 817.5999 Red. masses -- 1.1463 1.5043 1.6577 Frc consts -- 0.4085 0.5909 0.6529 IR Inten -- 15.5567 26.7053 0.3232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.02 0.02 -0.02 -0.03 0.06 -0.01 2 6 -0.01 0.04 -0.01 0.02 0.02 0.02 0.03 0.06 0.01 3 6 -0.01 -0.02 0.00 -0.11 -0.06 0.02 0.06 0.06 -0.02 4 1 0.37 0.18 0.33 0.37 0.20 0.43 -0.13 -0.04 -0.19 5 6 -0.01 0.02 0.00 0.11 -0.06 -0.02 -0.06 0.06 0.02 6 1 0.37 -0.18 0.33 -0.37 0.20 -0.43 0.13 -0.04 0.19 7 1 0.12 0.02 0.04 -0.12 0.04 -0.07 -0.48 0.14 -0.29 8 1 0.12 -0.02 0.04 0.12 0.04 0.07 0.48 0.14 0.29 9 8 0.00 0.01 0.00 -0.02 0.01 0.01 -0.03 -0.04 0.02 10 8 0.00 -0.01 0.00 0.02 0.01 -0.01 0.03 -0.04 -0.02 11 6 -0.02 -0.02 -0.03 -0.05 -0.01 0.01 -0.04 -0.02 -0.01 12 1 -0.05 -0.11 0.21 -0.10 0.01 0.15 -0.08 -0.02 0.11 13 1 0.20 0.11 -0.02 0.09 0.02 -0.01 0.08 -0.03 -0.04 14 6 -0.02 0.02 -0.03 0.05 -0.01 -0.01 0.04 -0.02 0.01 15 1 -0.05 0.11 0.20 0.10 0.01 -0.15 0.08 -0.02 -0.11 16 1 0.20 -0.11 -0.02 -0.09 0.02 0.01 -0.08 -0.03 0.04 17 6 -0.04 0.00 -0.02 0.01 -0.01 0.05 0.07 -0.04 0.07 18 1 0.28 -0.08 0.09 -0.20 0.05 -0.02 -0.22 -0.01 -0.06 19 6 -0.04 0.00 -0.02 -0.01 -0.01 -0.05 -0.07 -0.04 -0.07 20 1 0.28 0.08 0.09 0.20 0.05 0.02 0.22 -0.01 0.06 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 23 1 0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 833.5555 845.7687 866.0789 Red. masses -- 1.7081 1.8832 3.8550 Frc consts -- 0.6993 0.7937 1.7037 IR Inten -- 1.0433 1.4224 11.2091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.05 -0.07 0.08 0.02 -0.01 -0.03 0.00 2 6 0.00 0.06 -0.05 -0.07 -0.08 0.02 0.01 -0.03 0.00 3 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.10 4 1 0.13 0.07 0.12 0.17 0.10 0.16 0.31 0.38 0.15 5 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.10 6 1 0.13 -0.07 0.12 0.17 -0.10 0.16 -0.31 0.38 -0.15 7 1 0.12 0.05 -0.11 -0.26 -0.06 0.03 0.22 -0.06 0.12 8 1 0.12 -0.05 -0.11 -0.26 0.06 0.03 -0.22 -0.06 -0.12 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 0.10 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 -0.10 11 6 0.00 -0.10 0.12 0.12 0.10 -0.04 0.01 0.00 0.01 12 1 -0.02 0.22 -0.24 0.11 0.30 -0.28 0.03 0.01 -0.05 13 1 -0.34 -0.40 0.06 -0.14 -0.10 -0.07 -0.03 0.00 0.01 14 6 0.00 0.10 0.12 0.12 -0.10 -0.04 -0.01 0.01 -0.01 15 1 -0.02 -0.22 -0.24 0.11 -0.30 -0.28 -0.03 0.01 0.05 16 1 -0.34 0.40 0.06 -0.14 0.10 -0.07 0.03 0.00 -0.01 17 6 0.01 0.00 -0.06 -0.05 -0.01 0.02 -0.04 0.01 -0.03 18 1 0.13 -0.02 -0.01 0.26 0.02 0.20 0.15 -0.01 0.05 19 6 0.01 0.00 -0.06 -0.05 0.01 0.02 0.04 0.01 0.03 20 1 0.13 0.02 -0.01 0.26 -0.02 0.20 -0.15 -0.01 -0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 923.1140 959.7856 960.8214 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7700 0.1633 0.7492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 0.03 -0.07 0.00 -0.01 0.01 -0.10 0.00 2 6 0.08 0.13 -0.03 -0.07 0.00 -0.01 -0.01 -0.10 0.00 3 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 4 1 0.05 0.03 0.07 0.08 0.16 0.12 0.04 0.01 0.00 5 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 6 1 -0.05 0.03 -0.07 0.08 -0.16 0.12 -0.04 0.01 0.00 7 1 0.25 0.12 -0.08 0.40 -0.08 0.36 0.03 -0.11 0.10 8 1 -0.25 0.12 0.08 0.40 0.08 0.36 -0.03 -0.11 -0.10 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 10 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 11 6 0.10 -0.04 -0.10 0.02 0.03 -0.01 0.07 0.04 -0.01 12 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.09 0.07 -0.12 13 1 0.22 -0.25 -0.21 -0.01 -0.02 -0.03 -0.09 0.05 0.02 14 6 -0.10 -0.04 0.10 0.02 -0.03 -0.01 -0.07 0.04 0.01 15 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.09 0.07 0.12 16 1 -0.22 -0.25 0.21 -0.01 0.02 -0.03 0.09 0.05 -0.02 17 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.13 0.04 -0.03 18 1 -0.09 -0.23 -0.24 -0.31 0.09 -0.14 -0.53 0.12 -0.32 19 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.13 0.04 0.03 20 1 0.09 -0.23 0.24 -0.31 -0.09 -0.14 0.53 0.12 0.32 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 970.1174 1007.0415 1015.1477 Red. masses -- 3.5656 1.7362 5.8031 Frc consts -- 1.9771 1.0374 3.5235 IR Inten -- 62.0194 6.5493 2.2673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.06 -0.08 -0.02 0.03 -0.02 0.02 2 6 0.00 0.04 -0.01 0.06 -0.08 0.02 0.03 0.02 0.02 3 6 0.05 0.00 -0.08 -0.02 -0.02 -0.02 0.21 0.04 -0.18 4 1 0.38 -0.25 -0.15 0.12 0.01 0.07 0.22 0.12 -0.13 5 6 -0.05 0.00 0.08 0.02 -0.02 0.02 0.21 -0.04 -0.18 6 1 -0.38 -0.25 0.15 -0.12 0.01 -0.07 0.22 -0.12 -0.13 7 1 0.07 0.03 0.00 -0.50 0.01 -0.25 -0.12 0.05 0.04 8 1 -0.07 0.03 0.00 0.50 0.01 0.25 -0.12 -0.05 0.04 9 8 -0.06 0.17 -0.02 0.00 0.02 0.00 0.00 -0.18 0.07 10 8 0.06 0.17 0.02 0.00 0.02 0.00 0.00 0.18 0.07 11 6 -0.03 -0.01 0.01 0.06 0.03 -0.06 -0.02 0.03 0.02 12 1 -0.02 -0.03 0.02 0.05 0.04 -0.05 0.01 -0.04 -0.02 13 1 0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 0.09 0.05 14 6 0.03 -0.01 -0.01 -0.06 0.03 0.06 -0.02 -0.03 0.02 15 1 0.02 -0.03 -0.02 -0.05 0.04 0.05 0.01 0.04 -0.02 16 1 -0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 -0.09 0.05 17 6 -0.02 -0.02 0.02 0.00 0.05 -0.10 -0.01 0.04 -0.03 18 1 -0.02 -0.02 0.02 0.34 -0.04 0.02 0.09 0.05 0.02 19 6 0.02 -0.02 -0.02 0.00 0.05 0.10 -0.01 -0.04 -0.03 20 1 0.02 -0.02 -0.02 -0.34 -0.04 -0.02 0.09 -0.05 0.02 21 6 0.00 -0.35 0.00 0.00 -0.02 0.00 -0.39 0.00 0.14 22 1 0.00 -0.51 0.00 0.00 -0.05 0.00 -0.31 0.00 0.16 23 1 0.00 -0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 0.21 28 29 30 A A A Frequencies -- 1022.4417 1044.4247 1068.8843 Red. masses -- 2.8215 2.0373 1.8665 Frc consts -- 1.7378 1.3094 1.2565 IR Inten -- 4.5575 5.0413 79.9985 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.13 0.04 -0.08 0.04 -0.04 0.04 0.00 0.01 2 6 0.04 0.13 0.04 0.08 0.04 0.04 0.04 0.00 0.01 3 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 0.05 0.10 -0.04 4 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 5 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.05 -0.10 -0.04 6 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 7 1 -0.19 0.16 0.33 -0.12 0.08 -0.08 -0.14 0.02 -0.06 8 1 -0.19 -0.16 0.33 0.12 0.08 0.08 -0.14 -0.02 -0.06 9 8 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.03 10 8 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.09 0.00 0.03 11 6 -0.03 0.15 0.05 0.09 -0.01 0.15 -0.01 -0.01 0.01 12 1 -0.04 0.19 0.05 0.21 0.05 -0.40 0.05 -0.15 -0.04 13 1 -0.18 0.31 0.14 -0.40 -0.14 0.19 -0.03 0.06 0.04 14 6 -0.03 -0.15 0.05 -0.09 -0.01 -0.15 -0.01 0.01 0.01 15 1 -0.04 -0.19 0.05 -0.21 0.05 0.40 0.05 0.15 -0.04 16 1 -0.18 -0.31 0.14 0.40 -0.14 -0.19 -0.03 -0.06 0.04 17 6 0.01 0.12 -0.13 -0.04 -0.02 0.06 -0.01 0.04 -0.01 18 1 0.18 0.10 -0.07 -0.06 -0.02 0.05 0.03 0.10 0.05 19 6 0.01 -0.12 -0.13 0.04 -0.02 -0.06 -0.01 -0.04 -0.01 20 1 0.18 -0.10 -0.07 0.06 -0.02 -0.05 0.03 -0.10 0.05 21 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 -0.01 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 23 1 0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 -0.12 31 32 33 A A A Frequencies -- 1077.9556 1107.4503 1157.8924 Red. masses -- 3.0385 1.7213 1.5082 Frc consts -- 2.0802 1.2438 1.1913 IR Inten -- 1.2345 4.9591 8.3146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 3 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 -0.02 0.03 0.01 4 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 -0.07 0.12 0.06 5 6 0.13 0.00 -0.18 -0.02 0.01 0.01 -0.02 -0.03 0.01 6 1 0.60 -0.07 0.07 0.05 0.08 -0.02 -0.07 -0.12 0.06 7 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 0.01 0.00 -0.05 8 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 0.01 0.00 -0.05 9 8 -0.12 0.05 0.09 0.01 0.00 0.00 0.02 -0.02 0.04 10 8 0.12 0.05 -0.09 0.01 0.00 0.00 0.02 0.02 0.04 11 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 12 1 0.00 -0.03 0.04 0.09 -0.24 -0.07 0.01 -0.01 -0.01 13 1 0.02 0.03 -0.01 0.11 -0.18 -0.08 -0.02 0.04 0.02 14 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 15 1 0.00 -0.03 -0.04 0.09 0.24 -0.07 0.01 0.01 -0.01 16 1 -0.02 0.03 0.01 0.11 0.18 -0.08 -0.02 -0.04 0.02 17 6 0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 18 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 0.03 0.02 19 6 -0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 20 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 -0.03 0.02 21 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.01 0.00 0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 0.30 0.00 -0.03 0.00 0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1181.5995 1185.4349 1196.6130 Red. masses -- 1.1235 1.1605 2.1798 Frc consts -- 0.9242 0.9608 1.8390 IR Inten -- 43.5318 0.0069 263.7926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 0.00 0.00 0.00 3 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 0.04 0.07 4 1 0.01 0.03 0.05 -0.03 0.00 -0.01 -0.38 0.38 0.22 5 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 -0.04 0.07 6 1 0.01 -0.03 0.05 0.03 0.00 0.01 -0.38 -0.38 0.22 7 1 0.23 -0.02 -0.34 0.24 -0.05 -0.49 -0.11 0.00 0.15 8 1 0.23 0.02 -0.34 -0.24 -0.05 0.49 -0.11 0.00 0.15 9 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.12 -0.03 -0.09 10 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.12 0.03 -0.09 11 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 12 1 0.03 -0.01 -0.04 0.04 -0.10 -0.02 0.05 -0.12 -0.04 13 1 -0.14 0.29 0.14 0.02 -0.07 -0.03 0.03 -0.08 -0.03 14 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 15 1 0.03 0.01 -0.04 -0.04 -0.10 0.02 0.05 0.12 -0.04 16 1 -0.14 -0.29 0.14 -0.02 -0.07 0.03 0.03 0.08 -0.03 17 6 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 18 1 -0.06 0.37 0.22 -0.06 0.36 0.21 0.02 -0.17 -0.10 19 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 20 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 0.02 0.17 -0.10 21 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.12 0.00 0.06 22 1 -0.09 0.00 0.01 0.00 -0.01 0.00 -0.17 0.00 0.04 23 1 0.03 0.00 -0.04 0.00 0.01 0.00 -0.03 0.00 -0.06 37 38 39 A A A Frequencies -- 1206.2703 1224.4345 1280.9860 Red. masses -- 1.0778 1.1058 1.0912 Frc consts -- 0.9241 0.9768 1.0549 IR Inten -- 0.3485 2.7644 3.4835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 3 6 0.02 0.00 -0.03 0.01 0.00 0.01 -0.01 0.01 0.01 4 1 -0.03 0.08 0.02 -0.12 0.07 0.02 0.01 -0.05 -0.03 5 6 -0.02 0.00 0.03 0.01 0.00 0.01 0.01 0.01 -0.01 6 1 0.03 0.08 -0.02 -0.12 -0.07 0.02 -0.01 -0.05 0.03 7 1 0.00 0.00 0.00 -0.01 0.02 -0.13 0.03 -0.01 -0.01 8 1 0.00 0.00 0.00 -0.01 -0.02 -0.13 -0.03 -0.01 0.01 9 8 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 10 8 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 0.03 12 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.49 0.15 13 1 0.00 0.00 0.00 0.14 -0.21 -0.15 0.08 -0.42 -0.13 14 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 -0.01 -0.03 15 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.49 -0.15 16 1 0.00 0.00 0.00 0.14 0.21 -0.15 -0.08 -0.42 0.13 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.00 -0.02 0.18 0.09 0.01 0.02 0.01 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 20 1 0.00 -0.01 0.00 -0.02 -0.18 0.09 -0.01 0.02 -0.01 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 40 41 42 A A A Frequencies -- 1300.8798 1315.7667 1359.3632 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6178 8.6602 0.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 2 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 3 6 0.06 -0.06 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 4 1 -0.36 0.46 0.22 -0.13 0.07 0.02 -0.01 0.00 0.00 5 6 -0.06 -0.06 0.05 0.02 0.02 0.00 0.00 0.00 0.00 6 1 0.36 0.46 -0.22 -0.13 -0.07 0.02 0.01 0.00 0.00 7 1 -0.01 0.00 -0.01 -0.06 -0.02 0.04 -0.16 -0.01 0.28 8 1 0.01 0.00 0.01 -0.06 0.02 0.04 0.16 -0.01 -0.28 9 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.06 -0.13 -0.05 -0.05 0.08 0.05 12 1 -0.02 0.04 0.02 -0.13 0.27 0.13 0.13 -0.29 -0.13 13 1 0.00 -0.05 -0.01 -0.23 0.42 0.23 0.18 -0.37 -0.17 14 6 0.00 0.00 0.00 0.06 0.13 -0.05 0.05 0.08 -0.05 15 1 0.02 0.04 -0.02 -0.13 -0.27 0.13 -0.13 -0.29 0.13 16 1 0.00 -0.05 0.01 -0.23 -0.42 0.23 -0.18 -0.37 0.17 17 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 18 1 0.00 -0.02 -0.01 0.04 -0.14 -0.12 -0.03 0.22 0.12 19 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 20 1 0.00 -0.02 0.01 0.04 0.14 -0.12 0.03 0.22 -0.12 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4383 1452.0745 1455.9682 Red. masses -- 1.5739 1.3486 2.7888 Frc consts -- 1.8083 1.6753 3.4832 IR Inten -- 2.6864 4.8771 55.4182 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.07 0.06 -0.07 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.07 -0.06 -0.07 3 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.22 0.01 4 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.40 -0.16 -0.17 5 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.22 0.01 6 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.40 0.16 -0.17 7 1 0.16 -0.05 -0.33 -0.01 0.00 0.01 -0.20 -0.04 0.15 8 1 -0.16 -0.05 0.33 0.01 0.00 -0.01 -0.20 0.04 0.15 9 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 10 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 11 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 12 1 0.05 -0.17 -0.08 -0.01 0.01 0.02 -0.12 0.24 0.04 13 1 0.10 -0.22 -0.07 -0.01 0.00 0.00 -0.01 0.20 0.10 14 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 15 1 -0.05 -0.17 0.08 0.01 0.01 -0.02 -0.12 -0.24 0.04 16 1 -0.10 -0.22 0.07 0.01 0.00 0.00 -0.01 -0.20 0.10 17 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.08 0.05 18 1 0.06 -0.41 -0.26 0.00 0.01 0.01 -0.02 -0.09 -0.06 19 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.08 0.05 20 1 -0.06 -0.41 0.26 0.00 0.01 -0.01 -0.02 0.09 -0.06 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.02 22 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 46 47 48 A A A Frequencies -- 1475.5968 1500.6870 1522.8933 Red. masses -- 1.8949 1.0932 1.1547 Frc consts -- 2.4309 1.4505 1.5778 IR Inten -- 13.3749 0.7425 8.9397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.13 0.00 0.00 -0.01 0.00 -0.01 0.01 2 6 -0.06 -0.01 0.13 0.00 0.00 0.01 0.00 0.01 0.01 3 6 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 4 1 0.06 -0.03 -0.05 -0.02 0.01 0.00 0.07 -0.03 -0.04 5 6 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 6 1 0.06 0.03 -0.05 0.02 0.01 0.00 0.07 0.03 -0.04 7 1 0.21 -0.01 -0.47 0.01 0.00 -0.02 0.02 0.00 -0.02 8 1 0.21 0.01 -0.47 -0.01 0.00 0.02 0.02 0.00 -0.02 9 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.01 0.02 -0.01 -0.03 -0.04 0.03 0.04 0.03 -0.04 12 1 0.06 -0.05 -0.08 0.01 0.24 -0.43 -0.01 -0.24 0.42 13 1 0.12 -0.08 -0.08 0.45 0.21 0.01 -0.45 -0.22 -0.01 14 6 0.01 -0.02 -0.01 0.03 -0.04 -0.03 0.04 -0.03 -0.04 15 1 0.06 0.05 -0.08 -0.01 0.24 0.43 -0.01 0.24 0.42 16 1 0.12 0.08 -0.08 -0.45 0.21 -0.01 -0.45 0.22 -0.01 17 6 0.02 0.12 -0.03 0.01 -0.01 -0.02 0.00 -0.02 -0.01 18 1 0.07 -0.25 -0.27 0.00 0.05 0.01 0.00 0.01 0.01 19 6 0.02 -0.12 -0.03 -0.01 -0.01 0.02 0.00 0.02 -0.01 20 1 0.07 0.25 -0.27 0.00 0.05 -0.01 0.00 -0.01 0.01 21 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.01 23 1 0.01 0.00 -0.02 0.00 0.01 0.00 0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1558.5497 1565.1535 1606.7253 Red. masses -- 1.1613 3.6983 3.9083 Frc consts -- 1.6620 5.3378 5.9446 IR Inten -- 11.4404 9.1762 1.7506 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.04 0.09 -0.11 -0.09 -0.09 0.22 2 6 0.01 -0.02 -0.02 0.04 -0.09 -0.11 0.09 -0.09 -0.22 3 6 -0.01 -0.02 0.00 0.01 -0.18 -0.02 0.01 0.00 0.00 4 1 0.00 0.00 0.02 -0.13 0.08 0.17 -0.02 -0.01 -0.02 5 6 -0.01 0.02 0.00 0.01 0.18 -0.02 -0.01 0.00 0.00 6 1 0.00 0.00 0.02 -0.13 -0.08 0.17 0.02 -0.01 0.02 7 1 -0.01 -0.02 0.00 -0.03 -0.10 -0.01 -0.15 -0.11 0.25 8 1 -0.01 0.02 0.00 -0.03 0.10 -0.01 0.15 -0.11 -0.25 9 8 0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 10 8 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 0.01 -0.03 12 1 -0.01 -0.01 0.05 -0.06 0.00 0.22 0.03 0.05 -0.12 13 1 -0.06 0.00 0.01 -0.27 0.02 0.07 0.20 0.00 -0.07 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.02 0.01 0.03 15 1 -0.01 0.01 0.05 -0.06 0.00 0.22 -0.03 0.05 0.12 16 1 -0.06 0.00 0.01 -0.27 -0.02 0.07 -0.20 0.00 0.07 17 6 0.00 0.04 0.02 -0.02 0.23 0.11 -0.07 0.12 0.22 18 1 0.00 -0.04 -0.03 0.01 -0.20 -0.16 -0.01 -0.45 -0.09 19 6 0.00 -0.04 0.02 -0.02 -0.23 0.11 0.07 0.12 -0.22 20 1 0.00 0.04 -0.03 0.01 0.20 -0.16 0.01 -0.45 0.09 21 6 0.08 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 22 1 -0.66 0.00 -0.20 0.34 0.00 0.09 0.00 0.00 0.00 23 1 -0.38 0.00 0.58 0.18 0.00 -0.27 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.6699 3014.8009 3030.0694 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5057 5.6815 5.7370 IR Inten -- 202.8112 36.2576 74.7280 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 1 0.00 -0.01 0.01 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 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 12 1 -0.01 0.00 0.00 -0.52 -0.17 -0.15 0.48 0.16 0.14 13 1 0.00 0.00 0.00 0.09 -0.14 0.39 -0.10 0.16 -0.43 14 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 15 1 -0.01 0.00 0.00 0.52 -0.17 0.15 0.48 -0.16 0.14 16 1 0.00 0.00 0.00 -0.09 -0.14 -0.39 -0.10 -0.16 -0.43 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 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 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.9423 3058.2012 3095.8715 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1879 IR Inten -- 2.5996 52.0563 40.0183 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 12 1 0.38 0.14 0.09 0.43 0.15 0.11 0.00 0.00 0.00 13 1 0.10 -0.20 0.52 0.09 -0.19 0.48 0.00 0.00 0.00 14 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 15 1 -0.39 0.14 -0.09 0.43 -0.15 0.11 0.00 0.00 0.00 16 1 -0.10 -0.20 -0.52 0.09 0.19 0.48 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3158.4323 3161.3375 3181.0489 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5055 IR Inten -- 16.7115 2.0164 26.5467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.63 0.03 0.09 0.67 0.03 -0.04 -0.30 -0.02 8 1 -0.08 0.63 -0.03 0.09 -0.67 0.03 0.04 -0.30 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 17 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 18 1 -0.12 -0.16 0.24 -0.08 -0.10 0.16 -0.26 -0.31 0.49 19 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 20 1 0.12 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3196.8021 3234.7544 3254.3631 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8814 IR Inten -- 22.7691 0.1549 7.2781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.21 -0.44 0.51 5 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 6 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.21 0.44 0.51 7 1 0.03 0.20 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.03 -0.20 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.278841805.593971945.21775 X 0.99964 0.00000 -0.02682 Y 0.00000 1.00000 0.00001 Z 0.02682 -0.00001 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) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95471 0.99953 0.92778 1 imaginary frequencies ignored. Zero-point vibrational energy 506373.4 (Joules/Mol) 121.02614 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.23 157.57 189.92 233.88 240.40 (Kelvin) 335.28 381.73 563.34 759.50 789.66 838.21 858.74 1008.89 1070.95 1119.00 1174.76 1176.34 1199.30 1216.87 1246.09 1328.15 1380.92 1382.41 1395.78 1448.91 1460.57 1471.06 1502.69 1537.88 1550.94 1593.37 1665.95 1700.06 1705.57 1721.66 1735.55 1761.69 1843.05 1871.67 1893.09 1955.82 2009.16 2089.21 2094.81 2123.05 2159.15 2191.10 2242.40 2251.90 2311.72 4248.23 4337.62 4359.59 4365.16 4400.06 4454.26 4544.27 4548.45 4576.81 4599.48 4654.08 4682.30 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157853 Sum of electronic and zero-point Energies= -500.315516 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350531 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.680 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.563 Vibrational 125.211 30.823 25.150 Vibration 1 0.598 1.970 4.264 Vibration 2 0.606 1.942 3.277 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.468 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247064D-72 -72.607190 -167.184233 Total V=0 0.127491D+17 16.105480 37.084238 Vib (Bot) 0.519905D-86 -86.284076 -198.676428 Vib (Bot) 1 0.311750D+01 0.493806 1.137031 Vib (Bot) 2 0.187028D+01 0.271907 0.626090 Vib (Bot) 3 0.154365D+01 0.188550 0.434152 Vib (Bot) 4 0.124266D+01 0.094354 0.217258 Vib (Bot) 5 0.120725D+01 0.081796 0.188343 Vib (Bot) 6 0.844076D+00 -0.073618 -0.169513 Vib (Bot) 7 0.730143D+00 -0.136592 -0.314515 Vib (Bot) 8 0.458017D+00 -0.339118 -0.780849 Vib (Bot) 9 0.303565D+00 -0.517748 -1.192158 Vib (Bot) 10 0.286251D+00 -0.543253 -1.250886 Vib (Bot) 11 0.260884D+00 -0.583553 -1.343680 Vib (Bot) 12 0.250987D+00 -0.600348 -1.382353 Vib (V=0) 0.268283D+03 2.428594 5.592043 Vib (V=0) 1 0.365734D+01 0.563165 1.296736 Vib (V=0) 2 0.243596D+01 0.386671 0.890343 Vib (V=0) 3 0.212261D+01 0.326871 0.752647 Vib (V=0) 4 0.183948D+01 0.264696 0.609485 Vib (V=0) 5 0.180669D+01 0.256884 0.591498 Vib (V=0) 6 0.148105D+01 0.170571 0.392753 Vib (V=0) 7 0.138493D+01 0.141429 0.325653 Vib (V=0) 8 0.117807D+01 0.071171 0.163878 Vib (V=0) 9 0.108494D+01 0.035405 0.081522 Vib (V=0) 10 0.107614D+01 0.031870 0.073382 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105946D+01 0.025084 0.057759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644625D+06 5.809307 13.376424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000504 0.000000190 -0.000000182 2 6 0.000001151 -0.000000290 0.000001104 3 6 0.000002644 -0.000001701 -0.000002427 4 1 -0.000000548 -0.000001028 -0.000000337 5 6 0.000002532 0.000001107 -0.000004731 6 1 -0.000000293 -0.000000175 0.000000363 7 1 0.000000458 -0.000000027 0.000000006 8 1 0.000000185 0.000000022 0.000000312 9 8 -0.000005679 0.000005280 0.000002208 10 8 0.000001283 0.000006455 0.000003047 11 6 -0.000000363 0.000000610 -0.000001125 12 1 -0.000000402 0.000000297 -0.000001901 13 1 -0.000001213 -0.000000182 -0.000000866 14 6 -0.000001354 -0.000000227 -0.000001474 15 1 -0.000000322 -0.000000111 -0.000001227 16 1 -0.000000644 -0.000000021 -0.000000759 17 6 0.000000363 -0.000001178 -0.000001439 18 1 0.000001208 -0.000000042 -0.000000129 19 6 0.000000182 0.000000512 -0.000000333 20 1 0.000000937 -0.000000055 -0.000000323 21 6 -0.000001362 -0.000008871 0.000005736 22 1 -0.000000035 0.000000974 0.000002798 23 1 0.000000769 -0.000001540 0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008871 RMS 0.000002145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006614 RMS 0.000001012 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 --- -0.03069 0.00063 0.00200 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02918 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04933 0.05189 0.05338 0.05378 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09003 Eigenvalues --- 0.09824 0.10302 0.10534 0.11528 0.11667 Eigenvalues --- 0.11768 0.13195 0.14208 0.18121 0.19393 Eigenvalues --- 0.24392 0.25447 0.26694 0.27826 0.28227 Eigenvalues --- 0.31135 0.31985 0.32367 0.32920 0.33150 Eigenvalues --- 0.33165 0.33535 0.34475 0.35340 0.35347 Eigenvalues --- 0.35768 0.35906 0.36978 0.36984 0.40510 Eigenvalues --- 0.42293 0.43281 0.44124 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.56954 -0.56951 -0.17245 0.17245 0.15232 D59 D48 D23 D40 D18 1 -0.15231 0.12040 -0.12039 -0.11463 0.11462 Angle between quadratic step and forces= 74.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34168 0.00000 0.00000 -0.00012 -0.00012 4.34157 R2 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R3 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R4 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R5 4.34150 0.00000 0.00000 0.00007 0.00007 4.34157 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R8 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R9 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R10 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R11 2.63207 0.00000 0.00000 0.00001 0.00001 2.63208 R12 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R13 2.63208 0.00000 0.00000 0.00001 0.00001 2.63208 R14 2.68510 0.00000 0.00000 -0.00002 -0.00002 2.68508 R15 2.68505 0.00001 0.00000 0.00003 0.00003 2.68508 R16 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R17 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R18 2.94250 0.00000 0.00000 0.00000 0.00000 2.94251 R19 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R20 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.66572 0.00000 0.00000 0.00000 0.00000 2.66572 R23 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R24 2.06702 0.00000 0.00000 0.00001 0.00001 2.06702 R25 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A1 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A2 1.64502 0.00000 0.00000 0.00001 0.00001 1.64503 A3 1.69928 0.00000 0.00000 0.00001 0.00001 1.69929 A4 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A5 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A6 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A7 1.73706 0.00000 0.00000 0.00002 0.00002 1.73708 A8 1.64503 0.00000 0.00000 0.00000 0.00000 1.64503 A9 1.69932 0.00000 0.00000 -0.00003 -0.00003 1.69929 A10 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A11 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A12 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A13 1.54500 0.00000 0.00000 0.00005 0.00005 1.54505 A14 1.86854 0.00000 0.00000 0.00002 0.00002 1.86856 A15 1.78658 0.00000 0.00000 -0.00003 -0.00003 1.78655 A16 2.21781 0.00000 0.00000 -0.00003 -0.00003 2.21779 A17 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A18 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A19 1.86857 0.00000 0.00000 -0.00001 -0.00001 1.86856 A20 1.54504 0.00000 0.00000 0.00001 0.00001 1.54505 A21 1.78657 0.00000 0.00000 -0.00002 -0.00002 1.78655 A22 2.21777 0.00000 0.00000 0.00001 0.00001 2.21779 A23 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A24 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A25 1.84816 0.00000 0.00000 0.00003 0.00003 1.84818 A26 1.84817 0.00000 0.00000 0.00001 0.00001 1.84818 A27 1.88514 0.00000 0.00000 0.00001 0.00001 1.88515 A28 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A29 1.96916 0.00000 0.00000 0.00000 0.00000 1.96915 A30 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A31 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A32 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A33 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A34 1.88516 0.00000 0.00000 -0.00001 -0.00001 1.88515 A35 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A36 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A37 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A38 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A39 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A40 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A41 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A42 2.06880 0.00000 0.00000 0.00000 0.00000 2.06879 A43 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A44 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A45 1.87198 0.00000 0.00000 0.00000 0.00000 1.87199 A46 1.91295 0.00000 0.00000 0.00002 0.00002 1.91297 A47 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A48 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91297 A49 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A50 1.92831 0.00000 0.00000 0.00000 0.00000 1.92830 D1 0.92964 0.00000 0.00000 0.00002 0.00002 0.92966 D2 -3.11038 0.00000 0.00000 0.00001 0.00001 -3.11036 D3 -1.11177 0.00000 0.00000 0.00001 0.00001 -1.11176 D4 -1.11655 0.00000 0.00000 0.00002 0.00002 -1.11653 D5 1.12663 0.00000 0.00000 0.00001 0.00001 1.12663 D6 3.12523 0.00000 0.00000 0.00001 0.00001 3.12524 D7 3.04377 0.00000 0.00000 0.00001 0.00001 3.04378 D8 -0.99625 0.00000 0.00000 0.00000 0.00000 -0.99624 D9 1.00236 0.00000 0.00000 0.00000 0.00000 1.00236 D10 2.96237 0.00000 0.00000 -0.00005 -0.00005 2.96232 D11 0.96316 0.00000 0.00000 -0.00005 -0.00005 0.96311 D12 -1.21267 0.00000 0.00000 -0.00004 -0.00004 -1.21271 D13 1.16890 0.00000 0.00000 -0.00005 -0.00005 1.16885 D14 -0.83031 0.00000 0.00000 -0.00005 -0.00005 -0.83036 D15 -3.00614 0.00000 0.00000 -0.00004 -0.00004 -3.00618 D16 -1.55552 0.00000 0.00000 -0.00003 -0.00003 -1.55555 D17 2.72846 0.00000 0.00000 -0.00003 -0.00003 2.72843 D18 0.55263 0.00000 0.00000 -0.00002 -0.00002 0.55261 D19 1.15166 0.00000 0.00000 0.00001 0.00001 1.15166 D20 -1.74201 0.00000 0.00000 0.00002 0.00002 -1.74199 D21 2.98788 0.00000 0.00000 0.00001 0.00001 2.98789 D22 0.09421 0.00000 0.00000 0.00002 0.00002 0.09424 D23 -0.58319 0.00000 0.00000 -0.00001 -0.00001 -0.58320 D24 2.80633 0.00000 0.00000 0.00001 0.00001 2.80633 D25 3.11036 0.00000 0.00000 0.00001 0.00001 3.11036 D26 -0.92968 0.00000 0.00000 0.00002 0.00002 -0.92966 D27 1.11174 0.00000 0.00000 0.00002 0.00002 1.11176 D28 -1.12665 0.00000 0.00000 0.00001 0.00001 -1.12664 D29 1.11650 0.00000 0.00000 0.00003 0.00003 1.11653 D30 -3.12527 0.00000 0.00000 0.00003 0.00003 -3.12524 D31 0.99623 0.00000 0.00000 0.00001 0.00001 0.99624 D32 -3.04380 0.00000 0.00000 0.00003 0.00003 -3.04378 D33 -1.00238 0.00000 0.00000 0.00003 0.00003 -1.00236 D34 1.21276 0.00000 0.00000 -0.00005 -0.00005 1.21271 D35 -2.96227 0.00000 0.00000 -0.00005 -0.00005 -2.96232 D36 -0.96305 0.00000 0.00000 -0.00005 -0.00005 -0.96311 D37 3.00620 0.00000 0.00000 -0.00002 -0.00002 3.00618 D38 -1.16883 0.00000 0.00000 -0.00003 -0.00003 -1.16886 D39 0.83039 0.00000 0.00000 -0.00003 -0.00003 0.83036 D40 -0.55260 0.00000 0.00000 -0.00001 -0.00001 -0.55261 D41 1.55556 0.00000 0.00000 -0.00002 -0.00002 1.55554 D42 -2.72841 0.00000 0.00000 -0.00002 -0.00002 -2.72843 D43 1.74198 0.00000 0.00000 0.00001 0.00001 1.74199 D44 -1.15166 0.00000 0.00000 0.00000 0.00000 -1.15166 D45 -0.09424 0.00000 0.00000 0.00001 0.00001 -0.09424 D46 -2.98789 0.00000 0.00000 -0.00001 -0.00001 -2.98789 D47 -2.80633 0.00000 0.00000 0.00000 0.00000 -2.80633 D48 0.58321 0.00000 0.00000 -0.00002 -0.00002 0.58320 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D50 -1.77020 0.00000 0.00000 -0.00001 -0.00001 -1.77021 D51 1.91997 0.00000 0.00000 -0.00004 -0.00004 1.91993 D52 1.77015 0.00000 0.00000 0.00006 0.00006 1.77021 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D54 -2.59307 0.00000 0.00000 0.00003 0.00003 -2.59305 D55 -1.91994 0.00000 0.00000 0.00001 0.00001 -1.91993 D56 2.59304 0.00000 0.00000 0.00001 0.00001 2.59305 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 -2.16002 0.00000 0.00000 0.00009 0.00009 -2.15993 D59 2.47189 0.00000 0.00000 0.00005 0.00005 2.47194 D60 -0.18560 0.00000 0.00000 0.00010 0.00010 -0.18551 D61 2.16002 0.00000 0.00000 -0.00009 -0.00009 2.15993 D62 0.18557 0.00000 0.00000 -0.00006 -0.00006 0.18551 D63 -2.47185 0.00000 0.00000 -0.00009 -0.00009 -2.47194 D64 -0.29872 0.00000 0.00000 0.00013 0.00013 -0.29860 D65 -2.37430 0.00000 0.00000 0.00012 0.00012 -2.37418 D66 1.78638 0.00000 0.00000 0.00012 0.00012 1.78650 D67 0.29874 0.00000 0.00000 -0.00014 -0.00014 0.29860 D68 2.37429 0.00000 0.00000 -0.00012 -0.00012 2.37418 D69 -1.78637 0.00000 0.00000 -0.00013 -0.00013 -1.78650 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 -2.09639 0.00000 0.00000 0.00004 0.00004 -2.09636 D72 2.16807 0.00000 0.00000 0.00004 0.00004 2.16811 D73 2.09632 0.00000 0.00000 0.00004 0.00004 2.09636 D74 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D75 -2.01877 0.00000 0.00000 0.00005 0.00005 -2.01872 D76 -2.16815 0.00000 0.00000 0.00004 0.00004 -2.16811 D77 2.01867 0.00000 0.00000 0.00005 0.00005 2.01872 D78 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D79 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D80 2.89448 0.00000 0.00000 0.00001 0.00001 2.89449 D81 -2.89450 0.00000 0.00000 0.00001 0.00001 -2.89449 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-8.177864D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,19) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,5) 2.2974 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0883 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5144 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3831 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0809 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3839 -DE/DX = 0.0 ! ! R11 R(3,10) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0809 -DE/DX = 0.0 ! ! R13 R(5,9) 1.3928 -DE/DX = 0.0 ! ! R14 R(9,21) 1.4209 -DE/DX = 0.0 ! ! R15 R(10,21) 1.4209 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0978 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0975 -DE/DX = 0.0 ! ! R18 R(11,14) 1.5571 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0978 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0975 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0863 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4106 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0863 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0938 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1048 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.5276 -DE/DX = 0.0 ! ! A2 A(3,1,11) 94.2526 -DE/DX = 0.0 ! ! A3 A(3,1,19) 97.3616 -DE/DX = 0.0 ! ! A4 A(8,1,11) 115.967 -DE/DX = 0.0 ! ! A5 A(8,1,19) 118.9764 -DE/DX = 0.0 ! ! A6 A(11,1,19) 120.6105 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.5263 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.253 -DE/DX = 0.0 ! ! A9 A(5,2,17) 97.3638 -DE/DX = 0.0 ! ! A10 A(7,2,14) 115.9669 -DE/DX = 0.0 ! ! A11 A(7,2,17) 118.9757 -DE/DX = 0.0 ! ! A12 A(14,2,17) 120.6107 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5222 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0595 -DE/DX = 0.0 ! ! A15 A(1,3,10) 102.3633 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.0714 -DE/DX = 0.0 ! ! A17 A(4,3,10) 116.6342 -DE/DX = 0.0 ! ! A18 A(5,3,10) 108.942 -DE/DX = 0.0 ! ! A19 A(2,5,3) 107.0613 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.5244 -DE/DX = 0.0 ! ! A21 A(2,5,9) 102.363 -DE/DX = 0.0 ! ! A22 A(3,5,6) 127.069 -DE/DX = 0.0 ! ! A23 A(3,5,9) 108.9423 -DE/DX = 0.0 ! ! A24 A(6,5,9) 116.6342 -DE/DX = 0.0 ! ! A25 A(5,9,21) 105.8915 -DE/DX = 0.0 ! ! A26 A(3,10,21) 105.8925 -DE/DX = 0.0 ! ! A27 A(1,11,12) 108.0107 -DE/DX = 0.0 ! ! A28 A(1,11,13) 110.184 -DE/DX = 0.0 ! ! A29 A(1,11,14) 112.8243 -DE/DX = 0.0 ! ! A30 A(12,11,13) 105.3151 -DE/DX = 0.0 ! ! A31 A(12,11,14) 109.1914 -DE/DX = 0.0 ! ! A32 A(13,11,14) 110.9906 -DE/DX = 0.0 ! ! A33 A(2,14,11) 112.8238 -DE/DX = 0.0 ! ! A34 A(2,14,15) 108.0116 -DE/DX = 0.0 ! ! A35 A(2,14,16) 110.1836 -DE/DX = 0.0 ! ! A36 A(11,14,15) 109.1918 -DE/DX = 0.0 ! ! A37 A(11,14,16) 110.9904 -DE/DX = 0.0 ! ! A38 A(15,14,16) 105.3151 -DE/DX = 0.0 ! ! A39 A(2,17,18) 120.1238 -DE/DX = 0.0 ! ! A40 A(2,17,19) 118.5331 -DE/DX = 0.0 ! ! A41 A(18,17,19) 119.7966 -DE/DX = 0.0 ! ! A42 A(1,19,17) 118.5332 -DE/DX = 0.0 ! ! A43 A(1,19,20) 120.124 -DE/DX = 0.0 ! ! A44 A(17,19,20) 119.7966 -DE/DX = 0.0 ! ! A45 A(9,21,10) 107.2567 -DE/DX = 0.0 ! ! A46 A(9,21,22) 109.6039 -DE/DX = 0.0 ! ! A47 A(9,21,23) 109.9161 -DE/DX = 0.0 ! ! A48 A(10,21,22) 109.6054 -DE/DX = 0.0 ! ! A49 A(10,21,23) 109.9156 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.4838 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) 53.2643 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -178.2114 -DE/DX = 0.0 ! ! D3 D(8,1,3,10) -63.6999 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) -63.9734 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) 64.5509 -DE/DX = 0.0 ! ! D6 D(11,1,3,10) 179.0623 -DE/DX = 0.0 ! ! D7 D(19,1,3,4) 174.395 -DE/DX = 0.0 ! ! D8 D(19,1,3,5) -57.0807 -DE/DX = 0.0 ! ! D9 D(19,1,3,10) 57.4307 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 169.7311 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 55.1848 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -69.481 -DE/DX = 0.0 ! ! D13 D(8,1,11,12) 66.9732 -DE/DX = 0.0 ! ! D14 D(8,1,11,13) -47.5731 -DE/DX = 0.0 ! ! D15 D(8,1,11,14) -172.2389 -DE/DX = 0.0 ! ! D16 D(19,1,11,12) -89.1245 -DE/DX = 0.0 ! ! D17 D(19,1,11,13) 156.3292 -DE/DX = 0.0 ! ! D18 D(19,1,11,14) 31.6634 -DE/DX = 0.0 ! ! D19 D(3,1,19,17) 65.985 -DE/DX = 0.0 ! ! D20 D(3,1,19,20) -99.81 -DE/DX = 0.0 ! ! D21 D(8,1,19,17) 171.193 -DE/DX = 0.0 ! ! D22 D(8,1,19,20) 5.3981 -DE/DX = 0.0 ! ! D23 D(11,1,19,17) -33.4144 -DE/DX = 0.0 ! ! D24 D(11,1,19,20) 160.7907 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) 178.2103 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) -53.2668 -DE/DX = 0.0 ! ! D27 D(7,2,5,9) 63.6979 -DE/DX = 0.0 ! ! D28 D(14,2,5,3) -64.5522 -DE/DX = 0.0 ! ! D29 D(14,2,5,6) 63.9707 -DE/DX = 0.0 ! ! D30 D(14,2,5,9) -179.0646 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) 57.08 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) -174.3971 -DE/DX = 0.0 ! ! D33 D(17,2,5,9) -57.4324 -DE/DX = 0.0 ! ! D34 D(5,2,14,11) 69.4859 -DE/DX = 0.0 ! ! D35 D(5,2,14,15) -169.7255 -DE/DX = 0.0 ! ! D36 D(5,2,14,16) -55.179 -DE/DX = 0.0 ! ! D37 D(7,2,14,11) 172.2425 -DE/DX = 0.0 ! ! D38 D(7,2,14,15) -66.9689 -DE/DX = 0.0 ! ! D39 D(7,2,14,16) 47.5776 -DE/DX = 0.0 ! ! D40 D(17,2,14,11) -31.6614 -DE/DX = 0.0 ! ! D41 D(17,2,14,15) 89.1272 -DE/DX = 0.0 ! ! D42 D(17,2,14,16) -156.3263 -DE/DX = 0.0 ! ! D43 D(5,2,17,18) 99.8079 -DE/DX = 0.0 ! ! D44 D(5,2,17,19) -65.9855 -DE/DX = 0.0 ! ! D45 D(7,2,17,18) -5.3998 -DE/DX = 0.0 ! ! D46 D(7,2,17,19) -171.1933 -DE/DX = 0.0 ! ! D47 D(14,2,17,18) -160.7909 -DE/DX = 0.0 ! ! D48 D(14,2,17,19) 33.4157 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0004 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) -101.4248 -DE/DX = 0.0 ! ! D51 D(1,3,5,9) 110.006 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) 101.4222 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) -0.0029 -DE/DX = 0.0 ! ! D54 D(4,3,5,9) -148.5721 -DE/DX = 0.0 ! ! D55 D(10,3,5,2) -110.0046 -DE/DX = 0.0 ! ! D56 D(10,3,5,6) 148.5703 -DE/DX = 0.0 ! ! D57 D(10,3,5,9) 0.0011 -DE/DX = 0.0 ! ! D58 D(1,3,10,21) -123.76 -DE/DX = 0.0 ! ! D59 D(4,3,10,21) 141.6289 -DE/DX = 0.0 ! ! D60 D(5,3,10,21) -10.6343 -DE/DX = 0.0 ! ! D61 D(2,5,9,21) 123.7602 -DE/DX = 0.0 ! ! D62 D(3,5,9,21) 10.6324 -DE/DX = 0.0 ! ! D63 D(6,5,9,21) -141.6264 -DE/DX = 0.0 ! ! D64 D(5,9,21,10) -17.1157 -DE/DX = 0.0 ! ! D65 D(5,9,21,22) -136.0373 -DE/DX = 0.0 ! ! D66 D(5,9,21,23) 102.3519 -DE/DX = 0.0 ! ! D67 D(3,10,21,9) 17.1164 -DE/DX = 0.0 ! ! D68 D(3,10,21,22) 136.0371 -DE/DX = 0.0 ! ! D69 D(3,10,21,23) -102.3514 -DE/DX = 0.0 ! ! D70 D(1,11,14,2) -0.0016 -DE/DX = 0.0 ! ! D71 D(1,11,14,15) -120.1145 -DE/DX = 0.0 ! ! D72 D(1,11,14,16) 124.2214 -DE/DX = 0.0 ! ! D73 D(12,11,14,2) 120.1103 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) -0.0026 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -115.6667 -DE/DX = 0.0 ! ! D76 D(13,11,14,2) -124.2256 -DE/DX = 0.0 ! ! D77 D(13,11,14,15) 115.6615 -DE/DX = 0.0 ! ! D78 D(13,11,14,16) -0.0027 -DE/DX = 0.0 ! ! D79 D(2,17,19,1) -0.0014 -DE/DX = 0.0 ! ! D80 D(2,17,19,20) 165.8413 -DE/DX = 0.0 ! ! D81 D(18,17,19,1) -165.8425 -DE/DX = 0.0 ! ! 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 16 minutes 13.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 18:23:33 2017.