Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\e ndo-ts-631.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 -0.60041 -0.70435 1.45237 C -0.6002 0.70356 1.45271 C -0.99022 1.3566 0.29124 C -2.08086 0.77161 -0.57406 C -2.08119 -0.77095 -0.57435 C -0.99079 -1.35672 0.29068 H -0.13857 -1.25003 2.26991 H -0.13834 1.24873 2.27057 H -0.8357 2.42999 0.18945 H -3.05431 1.13732 -0.18212 H -3.05478 -1.13641 -0.18254 H -0.83643 -2.43007 0.18821 H -2.01832 1.15755 -1.60831 H -2.01881 -1.15654 -1.60876 C 2.40396 -0.00025 0.32808 C 0.62246 -0.69943 -0.95611 C 0.62251 0.69994 -0.95569 H 3.44947 -0.00031 -0.00457 H 0.29493 -1.41392 -1.68689 H 0.29544 1.41487 -1.68626 H 2.2378 -0.00049 1.41329 O 1.74928 1.16421 -0.24357 O 1.74897 -1.16431 -0.24408 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1417 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1422 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0431 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1472 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8876 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0422 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1482 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8876 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0021 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1228 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.5453 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5092 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 95.2477 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.1004 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8078 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6424 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 111.0953 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.206 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.4189 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3419 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8079 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2064 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.4197 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6425 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 111.0937 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3422 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.005 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1265 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.5308 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5117 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.2419 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0988 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3555 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.066 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.0658 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.7152 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.7127 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4984 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.8595 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 87.834 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 101.9107 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7561 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2193 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5805 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8634 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.8563 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 101.9191 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7535 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2148 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5681 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1313 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1309 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0092 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1191 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.1011 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0088 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.4317 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.0453 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 65.0988 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 155.5424 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.0194 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -103.9271 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.4438 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.0582 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.1017 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -155.5305 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.0325 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 103.924 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.7218 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 86.8236 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -158.3248 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.6979 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.7567 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 45.0949 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 68.1251 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -171.3295 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,13) -56.4779 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.2541 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -169.2673 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -57.6707 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -63.9901 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 69.4885 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) -178.915 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 179.2726 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) -47.2488 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) 64.3478 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0015 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6456 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -124.9721 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6483 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0011 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.3812 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 124.9705 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.3823 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0001 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 33.7208 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -169.6747 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -68.1062 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -86.8253 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 69.7792 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 171.3477 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 158.3236 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -45.0719 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,16) 56.4966 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -57.2582 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 169.2705 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) 57.6663 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 63.9851 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -69.4862 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) 178.9097 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -179.2765 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) 47.2522 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) -64.352 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 124.6364 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -108.2401 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 8.7359 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -124.6294 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 108.2489 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -8.7288 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0023 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) -103.5897 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) 110.0084 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 103.5596 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0324 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -146.4344 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) -109.9941 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 146.4139 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0119 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) -108.4094 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 5.5109 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 159.1897 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) 108.3971 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -5.5298 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -159.1769 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 -0.600405 -0.704345 1.452370 2 6 0 -0.600201 0.703556 1.452709 3 6 0 -0.990220 1.356597 0.291240 4 6 0 -2.080859 0.771612 -0.574058 5 6 0 -2.081185 -0.770954 -0.574353 6 6 0 -0.990790 -1.356724 0.290676 7 1 0 -0.138570 -1.250033 2.269909 8 1 0 -0.138340 1.248730 2.270571 9 1 0 -0.835695 2.429991 0.189445 10 1 0 -3.054313 1.137319 -0.182123 11 1 0 -3.054785 -1.136407 -0.182540 12 1 0 -0.836426 -2.430065 0.188209 13 1 0 -2.018321 1.157550 -1.608311 14 1 0 -2.018811 -1.156540 -1.608758 15 6 0 2.403963 -0.000246 0.328084 16 6 0 0.622458 -0.699428 -0.956111 17 6 0 0.622513 0.699940 -0.955689 18 1 0 3.449472 -0.000311 -0.004574 19 1 0 0.294932 -1.413916 -1.686885 20 1 0 0.295437 1.414871 -1.686259 21 1 0 2.237796 -0.000488 1.413290 22 8 0 1.749280 1.164214 -0.243567 23 8 0 1.748968 -1.164308 -0.244081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407901 0.000000 3 C 2.397428 1.388376 0.000000 4 C 2.911461 2.510929 1.510113 0.000000 5 C 2.510927 2.911438 2.542819 1.542566 0.000000 6 C 1.388356 2.397422 2.713321 2.542800 1.510087 7 H 1.086019 2.167355 3.381562 3.993455 3.477513 8 H 2.167362 1.086015 2.157565 3.477490 3.993415 9 H 3.387389 2.152178 1.089227 2.209885 3.518619 10 H 3.476343 2.980519 2.128999 1.111291 2.177689 11 H 2.980535 3.476275 3.271386 2.177695 1.111292 12 H 2.152189 3.387380 3.791184 3.518579 2.209881 13 H 3.852909 3.403971 2.169079 1.105685 2.189098 14 H 3.403948 3.852920 3.314189 2.189115 1.105695 15 C 3.284205 3.284071 3.655524 4.639316 4.639497 16 C 2.701148 3.043957 2.895488 3.101265 2.731399 17 C 3.044059 2.701004 2.141714 2.731117 3.101440 18 H 4.361176 4.361073 4.651835 5.612908 5.613083 19 H 3.340665 3.891272 3.638727 3.414572 2.701307 20 H 3.891607 3.340847 2.359409 2.701399 3.415040 21 H 2.924436 2.924288 3.677059 4.816272 4.816424 22 O 3.448004 2.934215 2.797837 3.864366 4.304272 23 O 2.934121 3.447696 3.760942 4.303980 3.864438 6 7 8 9 10 6 C 0.000000 7 H 2.157551 0.000000 8 H 3.381574 2.498763 0.000000 9 H 3.791242 4.284494 2.492542 0.000000 10 H 3.271378 4.495939 3.811957 2.594481 0.000000 11 H 2.128978 3.812050 4.495807 4.216862 2.273726 12 H 1.089215 2.492580 4.284517 4.860056 4.216918 13 H 3.314143 4.936650 4.311423 2.499927 1.762867 14 H 2.169044 4.311392 4.936668 4.182882 2.892981 15 C 3.655924 3.434694 3.434604 4.052241 5.598852 16 C 2.142215 3.359990 3.845206 3.637550 4.182265 17 C 2.895866 3.845273 3.359884 2.535898 3.782691 18 H 4.652199 4.428219 4.428181 4.930179 6.604918 19 H 2.359470 3.983842 4.789454 4.424314 4.471079 20 H 3.639284 4.789712 3.984002 2.414165 3.682429 21 H 3.677418 2.818204 2.818066 4.105042 5.643258 22 O 3.761453 3.963600 3.145019 2.910633 4.804061 23 O 2.798082 3.144884 3.963352 4.448304 5.326616 11 12 13 14 15 11 H 0.000000 12 H 2.594633 0.000000 13 H 2.892978 4.182743 0.000000 14 H 1.762880 2.499798 2.314090 0.000000 15 C 5.599065 4.052617 4.964546 4.964806 0.000000 16 C 3.783052 2.536319 3.293546 2.758841 2.304728 17 C 4.182398 3.637848 2.758501 3.293875 2.304755 18 H 6.605130 4.930496 5.814583 5.814842 1.097156 19 H 3.682481 2.414230 3.459733 2.329325 3.241385 20 H 4.471485 4.424735 2.329327 3.460333 3.241298 21 H 5.643439 4.105424 5.346556 5.346769 1.097854 22 O 5.326877 4.448724 4.007167 4.631215 1.453053 23 O 4.804228 2.910889 4.630833 4.007314 1.453077 16 17 18 19 20 16 C 0.000000 17 C 1.399368 0.000000 18 H 3.063690 3.063767 0.000000 19 H 1.073218 2.260607 3.844421 0.000000 20 H 2.260601 1.073237 3.844313 2.828787 0.000000 21 H 2.951592 2.951576 1.865073 3.922191 3.922143 22 O 2.291421 1.411479 2.074582 3.293182 2.063456 23 O 1.411427 2.291442 2.074600 2.063543 3.293143 21 22 23 21 H 0.000000 22 O 2.083352 0.000000 23 O 2.083341 2.328522 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 -0.600405 -0.704345 1.452370 2 6 0 -0.600201 0.703556 1.452709 3 6 0 -0.990220 1.356597 0.291240 4 6 0 -2.080859 0.771612 -0.574058 5 6 0 -2.081185 -0.770954 -0.574353 6 6 0 -0.990790 -1.356724 0.290676 7 1 0 -0.138570 -1.250033 2.269909 8 1 0 -0.138340 1.248730 2.270571 9 1 0 -0.835695 2.429991 0.189445 10 1 0 -3.054313 1.137319 -0.182123 11 1 0 -3.054785 -1.136407 -0.182540 12 1 0 -0.836426 -2.430065 0.188209 13 1 0 -2.018321 1.157550 -1.608311 14 1 0 -2.018811 -1.156540 -1.608758 15 6 0 2.403963 -0.000246 0.328084 16 6 0 0.622458 -0.699428 -0.956111 17 6 0 0.622513 0.699940 -0.955689 18 1 0 3.449472 -0.000311 -0.004574 19 1 0 0.294932 -1.413916 -1.686885 20 1 0 0.295437 1.414871 -1.686259 21 1 0 2.237796 -0.000488 1.413290 22 8 0 1.749280 1.164214 -0.243567 23 8 0 1.748968 -1.164308 -0.244081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533596 1.0814743 0.9943292 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134601026528 -1.331019155935 2.744581589710 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 -1.134601026528 -1.331019155935 2.744581589710 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 -1.134601026528 -1.331019155935 2.744581589710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134601026528 -1.331019155935 2.744581589710 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134215691241 1.329528156305 2.745222206869 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 -1.134215691241 1.329528156305 2.745222206869 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 -1.134215691241 1.329528156305 2.745222206869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134215691241 1.329528156305 2.745222206869 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871244866179 2.563596753077 0.550363885032 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 -1.871244866179 2.563596753077 0.550363885032 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 -1.871244866179 2.563596753077 0.550363885032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871244866179 2.563596753077 0.550363885032 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.932253815868 1.458135180435 -1.084812358301 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 C4 Shell 14 SP 3 bf 47 - 50 -3.932253815868 1.458135180435 -1.084812358301 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 C4 Shell 15 SP 1 bf 51 - 54 -3.932253815868 1.458135180435 -1.084812358301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.932253815868 1.458135180435 -1.084812358301 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.932869681594 -1.456892101505 -1.085369827510 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 18 SP 3 bf 62 - 65 -3.932869681594 -1.456892101505 -1.085369827510 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 19 SP 1 bf 66 - 69 -3.932869681594 -1.456892101505 -1.085369827510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.932869681594 -1.456892101505 -1.085369827510 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.872321684677 -2.563836847598 0.549298079494 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 C6 Shell 22 SP 3 bf 77 - 80 -1.872321684677 -2.563836847598 0.549298079494 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 C6 Shell 23 SP 1 bf 81 - 84 -1.872321684677 -2.563836847598 0.549298079494 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.872321684677 -2.563836847598 0.549298079494 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.261859292504 -2.362219974551 4.289506402663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.261859292504 -2.362219974551 4.289506402663 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -0.261859292504 -2.362219974551 4.289506402663 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -0.261424955160 2.359757766464 4.290757401363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -0.261424955160 2.359757766464 4.290757401363 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -0.261424955160 2.359757766464 4.290757401363 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -1.579235064223 4.592017464292 0.357999213335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -1.579235064223 4.592017464292 0.357999213335 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -1.579235064223 4.592017464292 0.357999213335 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -5.771815322688 2.149221138572 -0.344162546409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -5.771815322688 2.149221138572 -0.344162546409 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -5.771815322688 2.149221138572 -0.344162546409 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -5.772707000744 -2.147498302706 -0.344950562206 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -5.772707000744 -2.147498302706 -0.344950562206 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -5.772707000744 -2.147498302706 -0.344950562206 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -1.580615871179 -4.592157366284 0.355663511835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -1.580615871179 -4.592157366284 0.355663511835 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -1.580615871179 -4.592157366284 0.355663511835 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -3.814074169254 2.187452312209 -3.039267280417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -3.814074169254 2.187452312209 -3.039267280417 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -3.814074169254 2.187452312209 -3.039267280417 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -3.814999857540 -2.185544034699 -3.040111987998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -3.814999857540 -2.185544034699 -3.040111987998 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -3.814999857540 -2.185544034699 -3.040111987998 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 4.542831611438 -0.000464515195 0.619988954673 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 C15 Shell 50 SP 3 bf 132 - 135 4.542831611438 -0.000464515195 0.619988954673 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 C15 Shell 51 SP 1 bf 136 - 139 4.542831611438 -0.000464515195 0.619988954673 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 4.542831611438 -0.000464515195 0.619988954673 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 1.176275140922 -1.321727225887 -1.806787896549 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 C16 Shell 54 SP 3 bf 147 - 150 1.176275140922 -1.321727225887 -1.806787896549 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 C16 Shell 55 SP 1 bf 151 - 154 1.176275140922 -1.321727225887 -1.806787896549 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 1.176275140922 -1.321727225887 -1.806787896549 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 1.176378908038 1.322695053244 -1.805990432120 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 1.176378908038 1.322695053244 -1.805990432120 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 1.176378908038 1.322695053244 -1.805990432120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 1.176378908038 1.322695053244 -1.805990432120 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 6.518557290913 -0.000587222010 -0.008643561241 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 6.518557290913 -0.000587222010 -0.008643561241 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 6.518557290913 -0.000587222010 -0.008643561241 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 0.557340785208 -2.671913910399 -3.187750621582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 0.557340785208 -2.671913910399 -3.187750621582 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 0.557340785208 -2.671913910399 -3.187750621582 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 0.558294757660 2.673718807929 -3.186567653023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 0.558294757660 2.673718807929 -3.186567653023 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 0.558294757660 2.673718807929 -3.186567653023 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 4.228821489144 -0.000921848847 2.670731092437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 4.228821489144 -0.000921848847 2.670731092437 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 4.228821489144 -0.000921848847 2.670731092437 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 3.305659897933 2.200045898992 -0.460274878918 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 O22 Shell 74 SP 3 bf 197 - 200 3.305659897933 2.200045898992 -0.460274878918 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 O22 Shell 75 SP 1 bf 201 - 204 3.305659897933 2.200045898992 -0.460274878918 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 3.305659897933 2.200045898992 -0.460274878918 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 3.305070582630 -2.200222975445 -0.461246198150 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 O23 Shell 78 SP 3 bf 212 - 215 3.305070582630 -2.200222975445 -0.461246198150 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 O23 Shell 79 SP 1 bf 216 - 219 3.305070582630 -2.200222975445 -0.461246198150 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 3.305070582630 -2.200222975445 -0.461246198150 0.8000000000D+00 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 658.6094380680 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) = -500.502791634 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= 1.20D-01 1.20D-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= 2.25D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.13D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.37D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-10 2.98D-06. 59 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.36D-13 9.19D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.75D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 392 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 -- -19.16434 -19.16432 -10.28708 -10.24316 -10.24263 Alpha occ. eigenvalues -- -10.18754 -10.18752 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08262 -0.99367 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73409 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52749 -0.50045 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44238 -0.42494 -0.41079 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36017 -0.35573 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31905 -0.27366 -0.19919 Alpha occ. eigenvalues -- -0.18733 Alpha virt. eigenvalues -- 0.00512 0.01801 0.07794 0.10056 0.10620 Alpha virt. eigenvalues -- 0.11317 0.12914 0.13646 0.14022 0.14520 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17669 0.18568 0.19373 Alpha virt. eigenvalues -- 0.20108 0.20464 0.24238 0.24287 0.24498 Alpha virt. eigenvalues -- 0.30749 0.31136 0.32556 0.35943 0.43197 Alpha virt. eigenvalues -- 0.46480 0.47448 0.49326 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56331 0.56648 0.57232 Alpha virt. eigenvalues -- 0.58067 0.60218 0.63131 0.64817 0.65668 Alpha virt. eigenvalues -- 0.68538 0.69454 0.71991 0.73729 0.76394 Alpha virt. eigenvalues -- 0.76607 0.78926 0.80247 0.82112 0.82673 Alpha virt. eigenvalues -- 0.83231 0.83318 0.84295 0.84891 0.86846 Alpha virt. eigenvalues -- 0.86988 0.87584 0.87856 0.89257 0.92218 Alpha virt. eigenvalues -- 0.92835 0.92963 0.95236 0.96912 1.02314 Alpha virt. eigenvalues -- 1.04771 1.06965 1.10424 1.12716 1.13628 Alpha virt. eigenvalues -- 1.17158 1.20903 1.21397 1.23386 1.27724 Alpha virt. eigenvalues -- 1.30265 1.35069 1.37195 1.37803 1.40939 Alpha virt. eigenvalues -- 1.41757 1.44787 1.47904 1.55660 1.60166 Alpha virt. eigenvalues -- 1.60212 1.61094 1.65223 1.67931 1.69250 Alpha virt. eigenvalues -- 1.70458 1.71425 1.76484 1.81355 1.84069 Alpha virt. eigenvalues -- 1.84407 1.87431 1.89655 1.91117 1.91387 Alpha virt. eigenvalues -- 1.91685 1.93295 1.93760 1.95457 1.97499 Alpha virt. eigenvalues -- 1.98476 2.01522 2.02018 2.02236 2.04663 Alpha virt. eigenvalues -- 2.06395 2.08328 2.09823 2.15818 2.18574 Alpha virt. eigenvalues -- 2.19183 2.24726 2.25163 2.26400 2.28992 Alpha virt. eigenvalues -- 2.30834 2.32405 2.33483 2.36015 2.38978 Alpha virt. eigenvalues -- 2.39854 2.41652 2.41965 2.45533 2.45808 Alpha virt. eigenvalues -- 2.46401 2.47999 2.48734 2.51259 2.53073 Alpha virt. eigenvalues -- 2.55606 2.56894 2.57185 2.58731 2.59180 Alpha virt. eigenvalues -- 2.61364 2.62276 2.64054 2.69674 2.73212 Alpha virt. eigenvalues -- 2.73553 2.75778 2.76206 2.77372 2.77857 Alpha virt. eigenvalues -- 2.79957 2.84719 2.86189 2.89296 2.92138 Alpha virt. eigenvalues -- 2.96396 2.97690 3.06257 3.09974 3.11280 Alpha virt. eigenvalues -- 3.21656 3.25732 3.25766 3.28150 3.29237 Alpha virt. eigenvalues -- 3.32460 3.34407 3.38647 3.39551 3.47326 Alpha virt. eigenvalues -- 3.52774 3.68845 3.76763 4.06934 4.22723 Alpha virt. eigenvalues -- 4.26000 4.38126 4.42790 4.53420 4.54761 Alpha virt. eigenvalues -- 4.60414 4.70808 4.82273 5.07905 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16434 -19.16432 -10.28708 -10.24316 -10.24263 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00017 2 2S 0.00006 -0.00006 -0.00015 -0.00023 -0.00049 3 2PX 0.00006 -0.00001 -0.00008 -0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00003 -0.00004 0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00014 0.00015 6 3S -0.00065 0.00062 0.00145 -0.00012 0.00144 7 3PX -0.00006 0.00005 0.00008 0.00004 0.00036 8 3PY -0.00025 0.00018 -0.00029 0.00034 0.00183 9 3PZ 0.00023 -0.00016 -0.00039 -0.00017 0.00014 10 4XX 0.00006 -0.00003 -0.00010 -0.00014 -0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00014 -0.00018 12 4ZZ 0.00004 -0.00002 -0.00004 -0.00014 -0.00013 13 4XY -0.00001 0.00001 -0.00003 0.00007 0.00010 14 4XZ -0.00002 0.00000 0.00003 -0.00007 -0.00005 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00000 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00017 17 2S -0.00007 0.00005 -0.00015 -0.00024 0.00049 18 2PX -0.00002 0.00005 -0.00008 -0.00004 0.00000 19 2PY 0.00001 0.00002 0.00003 0.00004 0.00004 20 2PZ 0.00001 -0.00003 -0.00001 0.00014 -0.00015 21 3S 0.00074 -0.00050 0.00145 -0.00012 -0.00144 22 3PX 0.00007 -0.00005 0.00008 0.00005 -0.00036 23 3PY -0.00023 0.00021 0.00029 -0.00035 0.00183 24 3PZ -0.00021 0.00019 -0.00040 -0.00017 -0.00014 25 4XX -0.00004 0.00006 -0.00010 -0.00014 0.00018 26 4YY -0.00003 0.00005 -0.00006 -0.00014 0.00018 27 4ZZ -0.00002 0.00004 -0.00004 -0.00014 0.00013 28 4XY -0.00002 0.00000 0.00003 -0.00007 0.00010 29 4XZ 0.00000 -0.00002 0.00003 -0.00007 0.00005 30 4YZ 0.00001 -0.00001 0.00000 -0.00006 0.00000 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00008 0.00021 32 2S 0.00003 -0.00010 0.00018 -0.00049 0.00105 33 2PX 0.00000 0.00007 0.00002 -0.00005 -0.00003 34 2PY 0.00001 0.00000 -0.00003 0.00003 -0.00008 35 2PZ 0.00000 0.00002 0.00000 -0.00004 0.00014 36 3S -0.00040 0.00087 -0.00132 0.00205 -0.00456 37 3PX -0.00005 -0.00031 -0.00036 0.00117 -0.00166 38 3PY 0.00019 -0.00031 0.00064 -0.00035 0.00128 39 3PZ -0.00003 -0.00040 -0.00048 -0.00009 -0.00025 40 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00001 0.00006 -0.00024 0.00032 42 4ZZ 0.00000 0.00002 0.00005 -0.00012 0.00019 43 4XY 0.00000 0.00001 0.00003 -0.00010 0.00016 44 4XZ -0.00001 0.00001 -0.00003 -0.00011 0.00014 45 4YZ 0.00000 0.00002 0.00001 0.00002 -0.00004 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00006 47 2S -0.00005 0.00014 -0.00005 -0.00012 0.00012 48 2PX -0.00001 0.00001 -0.00001 -0.00012 0.00014 49 2PY -0.00002 -0.00001 0.00004 0.00003 0.00002 50 2PZ 0.00000 -0.00003 0.00002 0.00006 -0.00001 51 3S 0.00042 -0.00102 0.00009 0.00029 0.00023 52 3PX 0.00026 -0.00052 0.00024 0.00041 -0.00058 53 3PY -0.00017 0.00001 -0.00021 0.00006 -0.00022 54 3PZ 0.00003 -0.00014 0.00009 -0.00039 0.00060 55 4XX -0.00001 0.00001 0.00000 -0.00007 0.00005 56 4YY 0.00000 0.00003 -0.00004 -0.00006 0.00005 57 4ZZ 0.00000 0.00004 -0.00002 -0.00003 0.00005 58 4XY -0.00001 -0.00002 -0.00001 0.00006 0.00000 59 4XZ 0.00000 -0.00003 0.00002 -0.00001 0.00000 60 4YZ 0.00000 -0.00001 -0.00001 0.00001 -0.00005 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00006 62 2S 0.00015 -0.00002 -0.00005 -0.00012 -0.00012 63 2PX 0.00001 -0.00001 -0.00001 -0.00012 -0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00002 65 2PZ -0.00003 0.00000 0.00002 0.00006 0.00001 66 3S -0.00108 0.00019 0.00009 0.00029 -0.00023 67 3PX -0.00056 0.00014 0.00024 0.00041 0.00058 68 3PY -0.00004 0.00016 0.00021 -0.00006 -0.00022 69 3PZ -0.00014 0.00000 0.00009 -0.00038 -0.00060 70 4XX 0.00002 -0.00001 0.00000 -0.00007 -0.00006 71 4YY 0.00003 0.00000 -0.00004 -0.00006 -0.00005 72 4ZZ 0.00004 0.00000 -0.00002 -0.00003 -0.00005 73 4XY 0.00001 0.00001 0.00001 -0.00006 0.00000 74 4XZ -0.00003 0.00000 0.00002 -0.00001 0.00000 75 4YZ 0.00001 0.00000 0.00001 -0.00001 -0.00005 76 6 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00021 77 2S -0.00011 0.00001 0.00018 -0.00048 -0.00105 78 2PX 0.00007 0.00002 0.00002 -0.00005 0.00003 79 2PY 0.00000 -0.00001 0.00003 -0.00003 -0.00008 80 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 81 3S 0.00094 -0.00020 -0.00131 0.00204 0.00457 82 3PX -0.00029 -0.00012 -0.00036 0.00116 0.00166 83 3PY 0.00034 -0.00012 -0.00064 0.00034 0.00128 84 3PZ -0.00038 -0.00011 -0.00048 -0.00009 0.00025 85 4XX 0.00005 -0.00001 0.00004 -0.00004 -0.00007 86 4YY 0.00001 -0.00001 0.00006 -0.00024 -0.00032 87 4ZZ 0.00002 0.00001 0.00005 -0.00012 -0.00019 88 4XY -0.00001 0.00000 -0.00003 0.00010 0.00016 89 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 90 4YZ -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 91 7 H 1S 0.00003 -0.00001 -0.00004 0.00011 0.00002 92 2S -0.00003 0.00001 -0.00025 0.00002 0.00008 93 3PX 0.00002 -0.00001 -0.00002 -0.00005 -0.00007 94 3PY 0.00000 -0.00001 0.00000 0.00003 -0.00003 95 3PZ -0.00002 0.00000 0.00004 -0.00003 -0.00004 96 8 H 1S -0.00002 0.00002 -0.00004 0.00011 -0.00002 97 2S 0.00002 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200 2PZ 1.03217 201 3S 1.03239 202 3PX 0.50971 203 3PY 0.56985 204 3PZ 0.60329 205 4XX 0.00163 206 4YY -0.00218 207 4ZZ -0.00846 208 4XY 0.00783 209 4XZ 0.00387 210 4YZ 0.00600 211 23 O 1S 1.99240 212 2S 0.89822 213 2PX 0.91346 214 2PY 0.95063 215 2PZ 1.03209 216 3S 1.03239 217 3PX 0.50971 218 3PY 0.56990 219 3PZ 0.60321 220 4XX 0.00162 221 4YY -0.00219 222 4ZZ -0.00845 223 4XY 0.00783 224 4XZ 0.00387 225 4YZ 0.00601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837290 0.551314 -0.044819 -0.027818 -0.029302 0.521573 2 C 0.551314 4.837445 0.521520 -0.029296 -0.027820 -0.044838 3 C -0.044819 0.521520 5.004383 0.365503 -0.040420 -0.024669 4 C -0.027818 -0.029296 0.365503 4.977469 0.338301 -0.040429 5 C -0.029302 -0.027820 -0.040420 0.338301 4.977371 0.365548 6 C 0.521573 -0.044838 -0.024669 -0.040429 0.365548 5.004344 7 H 0.378920 -0.048872 0.005781 -0.000071 0.004988 -0.048428 8 H -0.048865 0.378921 -0.048427 0.004987 -0.000071 0.005782 9 H 0.006852 -0.035720 0.372721 -0.049678 0.005548 0.000252 10 H 0.002389 -0.006440 -0.033606 0.372285 -0.035482 0.002221 11 H -0.006441 0.002390 0.002222 -0.035493 0.372298 -0.033622 12 H -0.035720 0.006852 0.000252 0.005549 -0.049685 0.372725 13 H 0.000784 0.004202 -0.038662 0.366954 -0.030950 0.002128 14 H 0.004202 0.000784 0.002127 -0.030947 0.366959 -0.038657 15 C -0.000286 -0.000283 0.000281 -0.000023 -0.000022 0.000282 16 C -0.021808 -0.035857 -0.014109 -0.012419 -0.024578 0.160497 17 C -0.035824 -0.021847 0.160559 -0.024622 -0.012405 -0.014091 18 H 0.000448 0.000448 -0.000129 0.000005 0.000005 -0.000129 19 H 0.000158 0.001376 0.002186 0.000167 -0.003412 -0.033440 20 H 0.001375 0.000163 -0.033457 -0.003413 0.000165 0.002185 21 H -0.000760 -0.000763 0.001388 -0.000039 -0.000039 0.001386 22 O 0.002972 0.003012 -0.032868 0.000799 0.000272 -0.000129 23 O 0.003010 0.002981 -0.000132 0.000272 0.000798 -0.032854 7 8 9 10 11 12 1 C 0.378920 -0.048865 0.006852 0.002389 -0.006441 -0.035720 2 C -0.048872 0.378921 -0.035720 -0.006440 0.002390 0.006852 3 C 0.005781 -0.048427 0.372721 -0.033606 0.002222 0.000252 4 C -0.000071 0.004987 -0.049678 0.372285 -0.035493 0.005549 5 C 0.004988 -0.000071 0.005548 -0.035482 0.372298 -0.049685 6 C -0.048428 0.005782 0.000252 0.002221 -0.033622 0.372725 7 H 0.644214 -0.007767 -0.000147 0.000005 -0.000014 -0.007880 8 H -0.007767 0.644209 -0.007881 -0.000014 0.000005 -0.000147 9 H -0.000147 -0.007881 0.638541 -0.001199 -0.000125 -0.000004 10 H 0.000005 -0.000014 -0.001199 0.644033 -0.012785 -0.000125 11 H -0.000014 0.000005 -0.000125 -0.012785 0.644043 -0.001196 12 H -0.007880 -0.000147 -0.000004 -0.000125 -0.001196 0.638539 13 H 0.000016 -0.000184 -0.001872 -0.042987 0.005077 -0.000183 14 H -0.000184 0.000016 -0.000183 0.005076 -0.042990 -0.001876 15 C -0.000266 -0.000266 -0.000111 0.000001 0.000001 -0.000111 16 C 0.000472 0.000554 0.001733 0.000512 0.002816 -0.014276 17 C 0.000555 0.000470 -0.014289 0.002818 0.000512 0.001730 18 H -0.000004 -0.000004 0.000001 0.000000 0.000000 0.000001 19 H -0.000177 0.000013 -0.000063 0.000024 -0.000322 -0.001181 20 H 0.000013 -0.000177 -0.001184 -0.000322 0.000024 -0.000063 21 H 0.001078 0.001078 -0.000002 0.000002 0.000002 -0.000002 22 O -0.000045 0.000172 0.001618 -0.000044 -0.000001 -0.000021 23 O 0.000170 -0.000045 -0.000021 -0.000001 -0.000044 0.001618 13 14 15 16 17 18 1 C 0.000784 0.004202 -0.000286 -0.021808 -0.035824 0.000448 2 C 0.004202 0.000784 -0.000283 -0.035857 -0.021847 0.000448 3 C -0.038662 0.002127 0.000281 -0.014109 0.160559 -0.000129 4 C 0.366954 -0.030947 -0.000023 -0.012419 -0.024622 0.000005 5 C -0.030950 0.366959 -0.000022 -0.024578 -0.012405 0.000005 6 C 0.002128 -0.038657 0.000282 0.160497 -0.014091 -0.000129 7 H 0.000016 -0.000184 -0.000266 0.000472 0.000555 -0.000004 8 H -0.000184 0.000016 -0.000266 0.000554 0.000470 -0.000004 9 H -0.001872 -0.000183 -0.000111 0.001733 -0.014289 0.000001 10 H -0.042987 0.005076 0.000001 0.000512 0.002818 0.000000 11 H 0.005077 -0.042990 0.000001 0.002816 0.000512 0.000000 12 H -0.000183 -0.001876 -0.000111 -0.014276 0.001730 0.000001 13 H 0.662841 -0.013831 -0.000011 0.000668 -0.006925 0.000000 14 H -0.013831 0.662837 -0.000011 -0.006925 0.000667 0.000000 15 C -0.000011 -0.000011 4.552293 -0.051618 -0.051626 0.366011 16 C 0.000668 -0.006925 -0.051618 4.871801 0.469811 0.003989 17 C -0.006925 0.000667 -0.051626 0.469811 4.871854 0.003992 18 H 0.000000 0.000000 0.366011 0.003989 0.003992 0.652154 19 H -0.000561 0.008099 0.005374 0.380609 -0.040083 0.000056 20 H 0.008101 -0.000560 0.005374 -0.040073 0.380606 0.000056 21 H -0.000003 -0.000003 0.372105 0.003627 0.003623 -0.061517 22 O 0.000192 -0.000006 0.249502 -0.036897 0.222175 -0.037276 23 O -0.000006 0.000192 0.249475 0.222188 -0.036896 -0.037271 19 20 21 22 23 1 C 0.000158 0.001375 -0.000760 0.002972 0.003010 2 C 0.001376 0.000163 -0.000763 0.003012 0.002981 3 C 0.002186 -0.033457 0.001388 -0.032868 -0.000132 4 C 0.000167 -0.003413 -0.000039 0.000799 0.000272 5 C -0.003412 0.000165 -0.000039 0.000272 0.000798 6 C -0.033440 0.002185 0.001386 -0.000129 -0.032854 7 H -0.000177 0.000013 0.001078 -0.000045 0.000170 8 H 0.000013 -0.000177 0.001078 0.000172 -0.000045 9 H -0.000063 -0.001184 -0.000002 0.001618 -0.000021 10 H 0.000024 -0.000322 0.000002 -0.000044 -0.000001 11 H -0.000322 0.000024 0.000002 -0.000001 -0.000044 12 H -0.001181 -0.000063 -0.000002 -0.000021 0.001618 13 H -0.000561 0.008101 -0.000003 0.000192 -0.000006 14 H 0.008099 -0.000560 -0.000003 -0.000006 0.000192 15 C 0.005374 0.005374 0.372105 0.249502 0.249475 16 C 0.380609 -0.040073 0.003627 -0.036897 0.222188 17 C -0.040083 0.380606 0.003623 0.222175 -0.036896 18 H 0.000056 0.000056 -0.061517 -0.037276 -0.037271 19 H 0.592133 -0.001580 -0.000342 0.002067 -0.033628 20 H -0.001580 0.592152 -0.000342 -0.033636 0.002067 21 H -0.000342 -0.000342 0.656588 -0.044554 -0.044556 22 O 0.002067 -0.033636 -0.044554 8.254202 -0.040779 23 O -0.033628 0.002067 -0.044556 -0.040779 8.254160 Mulliken charges: 1 1 C -0.059642 2 C -0.059674 3 C -0.127625 4 C -0.178043 5 C -0.178068 6 C -0.127637 7 H 0.077643 8 H 0.077640 9 H 0.085212 10 H 0.103638 11 H 0.103642 12 H 0.085203 13 H 0.085211 14 H 0.085214 15 C 0.303934 16 C 0.139282 17 C 0.139237 18 H 0.109161 19 H 0.122526 20 H 0.122526 21 H 0.112047 22 O -0.510730 23 O -0.510699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018001 2 C 0.017967 3 C -0.042412 4 C 0.010806 5 C 0.010788 6 C -0.042433 15 C 0.525142 16 C 0.261809 17 C 0.261763 22 O -0.510730 23 O -0.510699 APT charges: 1 1 C -0.465408 2 C -0.465481 3 C -0.464492 4 C -0.885135 5 C -0.885191 6 C -0.464391 7 H 0.459041 8 H 0.459057 9 H 0.438686 10 H 0.536311 11 H 0.536320 12 H 0.438674 13 H 0.373696 14 H 0.373717 15 C -0.458056 16 C -0.315523 17 C -0.315607 18 H 0.612504 19 H 0.451482 20 H 0.451572 21 H 0.270641 22 O -0.341232 23 O -0.341183 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006367 2 C -0.006425 3 C -0.025806 4 C 0.024872 5 C 0.024846 6 C -0.025717 15 C 0.425088 16 C 0.135959 17 C 0.135965 22 O -0.341232 23 O -0.341183 Electronic spatial extent (au): = 1410.8634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4519 Y= 0.0001 Z= -0.6678 Tot= 0.8063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5640 YY= -66.3130 ZZ= -62.8129 XY= -0.0016 XZ= 3.8584 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0007 YY= -1.7497 ZZ= 1.7504 XY= -0.0016 XZ= 3.8584 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3096 YYY= 0.0031 ZZZ= -3.1586 XYY= -4.4000 XXY= -0.0048 XXZ= 2.2293 XZZ= 9.7465 YZZ= -0.0015 YYZ= -2.9929 XYZ= -0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5364 YYYY= -455.7509 ZZZZ= -374.9766 XXXY= -0.0192 XXXZ= 9.6028 YYYX= 0.0026 YYYZ= -0.0020 ZZZX= 10.5066 ZZZY= 0.0041 XXYY= -266.5186 XXZZ= -239.5228 YYZZ= -133.5036 XXYZ= -0.0010 YYXZ= 2.6795 ZZXY= 0.0007 N-N= 6.586094380680D+02 E-N=-2.482331269370D+03 KE= 4.958068237560D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164338 29.027155 2 O -19.164321 29.027181 3 O -10.287078 15.890435 4 O -10.243163 15.883100 5 O -10.242628 15.894421 6 O -10.187543 15.881865 7 O -10.187517 15.889242 8 O -10.187289 15.886670 9 O -10.187145 15.892883 10 O -10.169371 15.877408 11 O -10.168863 15.886874 12 O -1.082619 2.283504 13 O -0.993668 2.767573 14 O -0.837541 1.391264 15 O -0.757810 1.706576 16 O -0.738287 1.484498 17 O -0.734094 1.514158 18 O -0.638440 1.882478 19 O -0.607962 1.658536 20 O -0.604907 1.481154 21 O -0.588771 1.406891 22 O -0.527488 1.218855 23 O -0.500447 1.094783 24 O -0.491317 1.127115 25 O -0.472884 1.381359 26 O -0.455328 1.075400 27 O -0.442376 1.574446 28 O -0.424941 1.491249 29 O -0.410791 1.470323 30 O -0.398490 1.222492 31 O -0.392359 1.411856 32 O -0.383620 1.609840 33 O -0.360173 1.502513 34 O -0.355734 1.402157 35 O -0.342239 2.172212 36 O -0.331784 1.817653 37 O -0.322940 1.588067 38 O -0.319051 1.388889 39 O -0.273663 1.540522 40 O -0.199195 1.475943 41 O -0.187330 1.723873 42 V 0.005119 1.530401 43 V 0.018012 1.556088 44 V 0.077944 0.905096 45 V 0.100563 1.306201 46 V 0.106195 1.772612 47 V 0.113168 0.960664 48 V 0.129143 1.426173 49 V 0.136462 1.018891 50 V 0.140222 1.628421 51 V 0.145198 1.327022 52 V 0.165552 1.514010 53 V 0.170823 1.266053 54 V 0.176695 2.078006 55 V 0.185681 1.317946 56 V 0.193731 1.258175 57 V 0.201077 1.190107 58 V 0.204642 1.850055 59 V 0.242380 1.300975 60 V 0.242870 1.337558 61 V 0.244981 1.466385 62 V 0.307485 1.656637 63 V 0.311361 1.472382 64 V 0.325559 1.965906 65 V 0.359426 2.342736 66 V 0.431975 1.978452 67 V 0.464798 1.743831 68 V 0.474478 1.906471 69 V 0.493256 1.725602 70 V 0.503018 2.070223 71 V 0.522127 2.198708 72 V 0.534552 2.520767 73 V 0.534747 1.825868 74 V 0.563311 1.875155 75 V 0.566477 2.033321 76 V 0.572322 1.999225 77 V 0.580670 2.321428 78 V 0.602181 2.010039 79 V 0.631309 2.007520 80 V 0.648166 2.587760 81 V 0.656681 2.533288 82 V 0.685381 2.481086 83 V 0.694537 2.246613 84 V 0.719914 2.403221 85 V 0.737292 2.507721 86 V 0.763944 2.406564 87 V 0.766072 2.520809 88 V 0.789259 2.660563 89 V 0.802470 2.455165 90 V 0.821121 2.415191 91 V 0.826726 2.499533 92 V 0.832315 2.668303 93 V 0.833176 2.434199 94 V 0.842952 2.590490 95 V 0.848907 2.382485 96 V 0.868463 2.315649 97 V 0.869879 2.561800 98 V 0.875844 2.689776 99 V 0.878556 2.368999 100 V 0.892565 2.686203 101 V 0.922182 2.435379 102 V 0.928350 2.434987 103 V 0.929632 2.622358 104 V 0.952360 2.549773 105 V 0.969116 2.445684 106 V 1.023144 2.652655 107 V 1.047707 2.384304 108 V 1.069647 2.852550 109 V 1.104244 2.749258 110 V 1.127163 2.476408 111 V 1.136276 2.587260 112 V 1.171581 2.519789 113 V 1.209033 2.389427 114 V 1.213973 2.826530 115 V 1.233858 2.402139 116 V 1.277240 2.459932 117 V 1.302645 2.558172 118 V 1.350691 3.032095 119 V 1.371947 2.452217 120 V 1.378029 2.665012 121 V 1.409387 2.545401 122 V 1.417574 2.593551 123 V 1.447868 2.604548 124 V 1.479035 2.632420 125 V 1.556601 2.912468 126 V 1.601663 2.723147 127 V 1.602117 2.757599 128 V 1.610937 2.773376 129 V 1.652231 2.783731 130 V 1.679306 2.705763 131 V 1.692496 2.894802 132 V 1.704584 2.741020 133 V 1.714248 2.904659 134 V 1.764840 2.989434 135 V 1.813549 3.108149 136 V 1.840685 3.090762 137 V 1.844066 3.094466 138 V 1.874311 3.115382 139 V 1.896554 3.152790 140 V 1.911172 3.699214 141 V 1.913869 3.138778 142 V 1.916848 3.289058 143 V 1.932945 3.190726 144 V 1.937598 3.085603 145 V 1.954573 3.347436 146 V 1.974986 3.263410 147 V 1.984758 3.180935 148 V 2.015220 3.246437 149 V 2.020178 3.228823 150 V 2.022356 3.206079 151 V 2.046634 3.427219 152 V 2.063950 3.339625 153 V 2.083275 3.302365 154 V 2.098226 3.347034 155 V 2.158178 3.322350 156 V 2.185743 3.554040 157 V 2.191834 3.406769 158 V 2.247263 3.399141 159 V 2.251629 3.608140 160 V 2.263998 3.230031 161 V 2.289918 3.549560 162 V 2.308338 3.484373 163 V 2.324047 3.705529 164 V 2.334828 3.472523 165 V 2.360152 3.516518 166 V 2.389783 3.472485 167 V 2.398541 3.592771 168 V 2.416517 3.556943 169 V 2.419652 3.510098 170 V 2.455334 3.575375 171 V 2.458076 3.576618 172 V 2.464010 3.623301 173 V 2.479994 3.545841 174 V 2.487338 3.749619 175 V 2.512589 3.676376 176 V 2.530726 3.767203 177 V 2.556062 3.677489 178 V 2.568944 3.807771 179 V 2.571846 3.870355 180 V 2.587313 3.620588 181 V 2.591796 3.774751 182 V 2.613638 3.776764 183 V 2.622756 3.947361 184 V 2.640539 3.995471 185 V 2.696739 3.816050 186 V 2.732117 4.004281 187 V 2.735530 4.027282 188 V 2.757780 3.792342 189 V 2.762064 4.057462 190 V 2.773722 3.908384 191 V 2.778572 4.223297 192 V 2.799566 4.026840 193 V 2.847191 4.564217 194 V 2.861886 4.141772 195 V 2.892959 4.119849 196 V 2.921384 4.195137 197 V 2.963961 4.305105 198 V 2.976901 4.355940 199 V 3.062567 4.558935 200 V 3.099744 4.600343 201 V 3.112799 4.964829 202 V 3.216565 4.952936 203 V 3.257321 4.788820 204 V 3.257658 5.046131 205 V 3.281495 4.993418 206 V 3.292367 5.060631 207 V 3.324599 5.024329 208 V 3.344073 5.124900 209 V 3.386467 4.997026 210 V 3.395512 5.017144 211 V 3.473256 5.258970 212 V 3.527742 5.124846 213 V 3.688452 5.937472 214 V 3.767632 5.718785 215 V 4.069340 10.846804 216 V 4.227231 10.056160 217 V 4.259998 10.509728 218 V 4.381260 9.991092 219 V 4.427903 10.274610 220 V 4.534197 10.325404 221 V 4.547606 10.021974 222 V 4.604141 10.380012 223 V 4.708075 10.431038 224 V 4.822730 10.452375 225 V 5.079054 11.711654 Total kinetic energy from orbitals= 4.958068237560D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.682 0.011 175.864 -16.431 0.007 167.675 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 -0.004679555 0.015087112 0.013827703 2 6 -0.004687598 -0.015090896 0.013831094 3 6 0.010718882 -0.001148798 -0.018182109 4 6 -0.014248428 0.008982930 -0.000321685 5 6 -0.014245681 -0.008977804 -0.000333749 6 6 0.010727463 0.001164629 -0.018173974 7 1 0.001186174 -0.000123586 -0.000525221 8 1 0.001191808 0.000123406 -0.000526102 9 1 -0.001747414 -0.000282468 0.003666078 10 1 0.006176812 -0.002659495 -0.003905482 11 1 0.006175657 0.002658288 -0.003906269 12 1 -0.001747069 0.000273910 0.003668941 13 1 0.000669710 0.000042178 0.005427233 14 1 0.000666532 -0.000040452 0.005432122 15 6 -0.022392064 0.000009485 -0.020999226 16 6 0.004604283 -0.014866887 0.019966050 17 6 0.004624283 0.014859713 0.019979459 18 1 0.000800093 -0.000001769 0.007563923 19 1 0.000037726 0.004241935 -0.011475542 20 1 0.000023003 -0.004248301 -0.011473237 21 1 0.008358228 -0.000001160 -0.002544078 22 8 0.003890221 -0.018076756 -0.000496506 23 8 0.003896935 0.018074787 -0.000499423 ------------------------------------------------------------------- Cartesian Forces: Max 0.022392064 RMS 0.009249013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015165897 RMS 0.003562455 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 --- -0.04150 0.00021 0.00189 0.00241 0.00407 Eigenvalues --- 0.01336 0.01401 0.01493 0.01571 0.02273 Eigenvalues --- 0.02364 0.02510 0.02868 0.03305 0.03471 Eigenvalues --- 0.03553 0.03984 0.04272 0.04618 0.05130 Eigenvalues --- 0.05138 0.05479 0.07109 0.07204 0.07367 Eigenvalues --- 0.07576 0.07775 0.08408 0.09210 0.09437 Eigenvalues --- 0.09545 0.10027 0.10478 0.10881 0.11689 Eigenvalues --- 0.11740 0.12639 0.14490 0.18558 0.19080 Eigenvalues --- 0.23533 0.25292 0.25728 0.26073 0.28469 Eigenvalues --- 0.29688 0.29921 0.30245 0.31297 0.31682 Eigenvalues --- 0.32047 0.32541 0.33699 0.35082 0.35087 Eigenvalues --- 0.35789 0.35866 0.37344 0.38577 0.38940 Eigenvalues --- 0.41349 0.41588 0.43708 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 0.55287 0.55268 -0.18527 0.18526 -0.14123 D79 R21 D11 D5 D14 1 0.14122 -0.13196 -0.12197 0.12196 -0.12058 RFO step: Lambda0=4.007621483D-03 Lambda=-1.19928551D-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)= 0.03933176 RMS(Int)= 0.00050317 Iteration 2 RMS(Cart)= 0.00049839 RMS(Int)= 0.00016626 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66055 -0.01168 0.00000 0.00201 0.00172 2.66227 R2 2.62361 0.01169 0.00000 -0.00428 -0.00441 2.61920 R3 2.05228 0.00017 0.00000 0.00087 0.00087 2.05315 R4 2.62365 0.01170 0.00000 -0.00428 -0.00442 2.61923 R5 2.05227 0.00017 0.00000 0.00088 0.00088 2.05315 R6 2.85370 0.00340 0.00000 0.00529 0.00524 2.85894 R7 2.05834 -0.00087 0.00000 -0.00168 -0.00168 2.05666 R8 4.04725 0.00098 0.00000 0.18237 0.18250 4.22975 R9 2.91503 0.00313 0.00000 0.01819 0.01806 2.93309 R10 2.10004 -0.00766 0.00000 -0.01893 -0.01893 2.08111 R11 2.08944 -0.00502 0.00000 -0.01144 -0.01144 2.07801 R12 2.85365 0.00341 0.00000 0.00532 0.00527 2.85892 R13 2.10004 -0.00766 0.00000 -0.01893 -0.01893 2.08111 R14 2.08946 -0.00503 0.00000 -0.01145 -0.01145 2.07801 R15 2.05832 -0.00086 0.00000 -0.00167 -0.00167 2.05665 R16 4.04820 0.00099 0.00000 0.18219 0.18231 4.23051 R17 2.07332 -0.00153 0.00000 0.00263 0.00263 2.07596 R18 2.07464 -0.00378 0.00000 -0.00157 -0.00157 2.07308 R19 2.74587 -0.01517 0.00000 -0.04341 -0.04320 2.70267 R20 2.74592 -0.01516 0.00000 -0.04342 -0.04322 2.70270 R21 2.64442 0.00233 0.00000 -0.02250 -0.02234 2.62208 R22 2.02809 0.00498 0.00000 0.00836 0.00836 2.03645 R23 2.66721 -0.00869 0.00000 -0.03092 -0.03101 2.63620 R24 2.02812 0.00497 0.00000 0.00835 0.00835 2.03647 R25 2.66731 -0.00869 0.00000 -0.03095 -0.03104 2.63627 A1 2.06024 -0.00027 0.00000 0.00497 0.00482 2.06506 A2 2.09696 0.00014 0.00000 -0.00187 -0.00198 2.09499 A3 2.10989 -0.00013 0.00000 -0.00767 -0.00775 2.10214 A4 2.06022 -0.00027 0.00000 0.00496 0.00481 2.06503 A5 2.09698 0.00015 0.00000 -0.00187 -0.00198 2.09500 A6 2.10989 -0.00013 0.00000 -0.00767 -0.00774 2.10214 A7 2.09443 0.00000 0.00000 0.00534 0.00550 2.09993 A8 2.09654 -0.00072 0.00000 -0.00769 -0.00783 2.08871 A9 1.70249 0.00246 0.00000 0.00322 0.00323 1.70572 A10 2.01602 -0.00077 0.00000 0.00438 0.00437 2.02038 A11 1.66239 0.00107 0.00000 -0.01194 -0.01211 1.65028 A12 1.71218 0.00003 0.00000 0.00375 0.00394 1.71611 A13 1.96887 -0.00146 0.00000 -0.00025 -0.00045 1.96842 A14 1.87871 0.00162 0.00000 0.00269 0.00275 1.88146 A15 1.93898 -0.00145 0.00000 -0.00825 -0.00818 1.93079 A16 1.90600 0.00024 0.00000 -0.00318 -0.00305 1.90296 A17 1.92717 0.00168 0.00000 0.00947 0.00946 1.93663 A18 1.83856 -0.00054 0.00000 -0.00067 -0.00070 1.83787 A19 1.96887 -0.00146 0.00000 -0.00025 -0.00044 1.96843 A20 1.90601 0.00024 0.00000 -0.00319 -0.00306 1.90295 A21 1.92719 0.00169 0.00000 0.00946 0.00946 1.93664 A22 1.87872 0.00162 0.00000 0.00270 0.00275 1.88147 A23 1.93895 -0.00145 0.00000 -0.00824 -0.00817 1.93078 A24 1.83857 -0.00055 0.00000 -0.00068 -0.00071 1.83786 A25 2.09448 0.00000 0.00000 0.00532 0.00548 2.09996 A26 2.09660 -0.00072 0.00000 -0.00770 -0.00785 2.08876 A27 1.70223 0.00246 0.00000 0.00328 0.00329 1.70552 A28 2.01606 -0.00076 0.00000 0.00437 0.00436 2.02042 A29 1.66228 0.00107 0.00000 -0.01192 -0.01208 1.65020 A30 1.71215 0.00003 0.00000 0.00378 0.00396 1.71611 A31 2.03079 -0.00760 0.00000 -0.07485 -0.07476 1.95602 A32 1.88611 0.00087 0.00000 0.01928 0.01888 1.90499 A33 1.88610 0.00087 0.00000 0.01928 0.01888 1.90498 A34 1.89744 0.00175 0.00000 0.01568 0.01538 1.91282 A35 1.89739 0.00174 0.00000 0.01569 0.01539 1.91278 A36 1.85875 0.00328 0.00000 0.01156 0.01147 1.87022 A37 1.88250 -0.00064 0.00000 -0.00888 -0.00866 1.87384 A38 1.53299 0.00216 0.00000 0.00136 0.00046 1.53345 A39 1.77868 0.00561 0.00000 0.01751 0.01741 1.79609 A40 2.29958 -0.00325 0.00000 -0.04027 -0.04036 2.25922 A41 1.90624 -0.00308 0.00000 -0.00154 -0.00162 1.90462 A42 1.94745 0.00317 0.00000 0.04044 0.04056 1.98801 A43 1.88257 -0.00062 0.00000 -0.00886 -0.00864 1.87393 A44 1.53338 0.00215 0.00000 0.00124 0.00034 1.53372 A45 1.77882 0.00561 0.00000 0.01745 0.01735 1.79618 A46 2.29953 -0.00326 0.00000 -0.04030 -0.04039 2.25915 A47 1.90616 -0.00308 0.00000 -0.00152 -0.00160 1.90456 A48 1.94723 0.00317 0.00000 0.04053 0.04066 1.98789 A49 1.86979 0.00140 0.00000 -0.00245 -0.00245 1.86734 A50 1.86979 0.00140 0.00000 -0.00245 -0.00245 1.86733 D1 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D2 -2.95168 0.00149 0.00000 0.02759 0.02772 -2.92396 D3 2.95137 -0.00148 0.00000 -0.02750 -0.02764 2.92374 D4 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D5 -0.61840 -0.00351 0.00000 0.01735 0.01731 -0.60108 D6 2.95040 0.00065 0.00000 0.01099 0.01094 2.96133 D7 1.13619 -0.00073 0.00000 0.00658 0.00638 1.14257 D8 2.71473 -0.00204 0.00000 0.04442 0.04443 2.75916 D9 0.00034 0.00211 0.00000 0.03806 0.03805 0.03839 D10 -1.81387 0.00073 0.00000 0.03365 0.03350 -1.78037 D11 0.61861 0.00351 0.00000 -0.01739 -0.01735 0.60126 D12 -2.95062 -0.00065 0.00000 -0.01090 -0.01085 -2.96147 D13 -1.13624 0.00074 0.00000 -0.00656 -0.00636 -1.14260 D14 -2.71452 0.00204 0.00000 -0.04449 -0.04450 -2.75902 D15 -0.00057 -0.00211 0.00000 -0.03801 -0.03800 -0.03857 D16 1.81382 -0.00073 0.00000 -0.03366 -0.03351 1.78031 D17 -0.58856 -0.00298 0.00000 0.01813 0.01805 -0.57051 D18 1.51536 -0.00248 0.00000 0.01582 0.01583 1.53118 D19 -2.76329 -0.00297 0.00000 0.01220 0.01223 -2.75106 D20 2.96179 0.00100 0.00000 0.01480 0.01469 2.97648 D21 -1.21748 0.00149 0.00000 0.01250 0.01247 -1.20502 D22 0.78705 0.00100 0.00000 0.00887 0.00887 0.79593 D23 1.18901 0.00057 0.00000 0.01579 0.01559 1.20460 D24 -2.99026 0.00106 0.00000 0.01348 0.01337 -2.97690 D25 -0.98573 0.00057 0.00000 0.00986 0.00978 -0.97595 D26 0.99927 -0.00062 0.00000 -0.00379 -0.00368 0.99559 D27 -2.95427 -0.00343 0.00000 -0.04910 -0.04905 -3.00332 D28 -1.00654 0.00052 0.00000 -0.00662 -0.00638 -1.01292 D29 -1.11684 -0.00131 0.00000 -0.00736 -0.00738 -1.12422 D30 1.21280 -0.00411 0.00000 -0.05267 -0.05274 1.16006 D31 -3.12266 -0.00017 0.00000 -0.01019 -0.01007 -3.13273 D32 3.12890 -0.00075 0.00000 -0.01005 -0.01003 3.11886 D33 -0.82465 -0.00355 0.00000 -0.05536 -0.05540 -0.88005 D34 1.12308 0.00039 0.00000 -0.01288 -0.01273 1.11035 D35 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D36 2.08821 0.00127 0.00000 0.00105 0.00109 2.08930 D37 -2.18117 0.00170 0.00000 0.00372 0.00378 -2.17739 D38 -2.08826 -0.00127 0.00000 -0.00106 -0.00110 -2.08936 D39 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D40 2.01378 0.00043 0.00000 0.00266 0.00269 2.01647 D41 2.18115 -0.00170 0.00000 -0.00374 -0.00381 2.17733 D42 -2.01380 -0.00043 0.00000 -0.00269 -0.00272 -2.01652 D43 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D44 0.58854 0.00298 0.00000 -0.01812 -0.01804 0.57050 D45 -2.96138 -0.00100 0.00000 -0.01491 -0.01480 -2.97618 D46 -1.18868 -0.00057 0.00000 -0.01586 -0.01566 -1.20434 D47 -1.51539 0.00248 0.00000 -0.01580 -0.01581 -1.53119 D48 1.21788 -0.00149 0.00000 -0.01259 -0.01256 1.20531 D49 2.99058 -0.00106 0.00000 -0.01354 -0.01343 2.97715 D50 2.76327 0.00297 0.00000 -0.01218 -0.01222 2.75105 D51 -0.78665 -0.00100 0.00000 -0.00897 -0.00897 -0.79563 D52 0.98605 -0.00057 0.00000 -0.00992 -0.00984 0.97622 D53 -0.99934 0.00063 0.00000 0.00384 0.00373 -0.99562 D54 2.95433 0.00342 0.00000 0.04906 0.04901 3.00334 D55 1.00647 -0.00052 0.00000 0.00666 0.00642 1.01288 D56 1.11675 0.00131 0.00000 0.00740 0.00742 1.12417 D57 -1.21276 0.00411 0.00000 0.05262 0.05270 -1.16006 D58 3.12256 0.00017 0.00000 0.01022 0.01011 3.13267 D59 -3.12897 0.00075 0.00000 0.01009 0.01008 -3.11889 D60 0.82471 0.00355 0.00000 0.05532 0.05536 0.88007 D61 -1.12315 -0.00039 0.00000 0.01291 0.01277 -1.11039 D62 2.17532 0.00390 0.00000 0.01865 0.01892 2.19424 D63 -1.88915 -0.00385 0.00000 -0.05138 -0.05160 -1.94075 D64 0.15247 0.00081 0.00000 -0.01896 -0.01896 0.13351 D65 -2.17519 -0.00390 0.00000 -0.01868 -0.01896 -2.19416 D66 1.88930 0.00385 0.00000 0.05134 0.05156 1.94086 D67 -0.15235 -0.00081 0.00000 0.01892 0.01892 -0.13343 D68 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D69 -1.80798 -0.00071 0.00000 0.02906 0.02871 -1.77928 D70 1.92001 0.00474 0.00000 0.01516 0.01509 1.93510 D71 1.80746 0.00071 0.00000 -0.02892 -0.02857 1.77889 D72 -0.00056 0.00000 0.00000 0.00016 0.00016 -0.00040 D73 -2.55576 0.00546 0.00000 -0.01374 -0.01345 -2.56921 D74 -1.91976 -0.00474 0.00000 -0.01525 -0.01518 -1.93494 D75 2.55540 -0.00545 0.00000 0.01384 0.01355 2.56895 D76 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00014 D77 -1.89210 -0.00056 0.00000 -0.01038 -0.01046 -1.90256 D78 0.09618 0.00020 0.00000 -0.01267 -0.01257 0.08361 D79 2.77838 -0.00593 0.00000 -0.02816 -0.02827 2.75011 D80 1.89189 0.00058 0.00000 0.01049 0.01057 1.90246 D81 -0.09651 -0.00019 0.00000 0.01277 0.01268 -0.08383 D82 -2.77816 0.00593 0.00000 0.02816 0.02827 -2.74990 Item Value Threshold Converged? Maximum Force 0.015166 0.000450 NO RMS Force 0.003562 0.000300 NO Maximum Displacement 0.191386 0.001800 NO RMS Displacement 0.039281 0.001200 NO Predicted change in Energy=-4.147440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656755 -0.704778 1.485007 2 6 0 -0.656569 0.704033 1.485355 3 6 0 -1.031515 1.361850 0.324411 4 6 0 -2.098262 0.776401 -0.574547 5 6 0 -2.098558 -0.775722 -0.574863 6 6 0 -1.032017 -1.361944 0.323816 7 1 0 -0.181100 -1.248840 2.296295 8 1 0 -0.180850 1.247577 2.296950 9 1 0 -0.880318 2.436414 0.241184 10 1 0 -3.075427 1.135624 -0.215502 11 1 0 -3.075853 -1.134715 -0.215939 12 1 0 -0.881010 -2.436482 0.239966 13 1 0 -2.002146 1.169964 -1.596830 14 1 0 -2.002618 -1.168916 -1.597307 15 6 0 2.442277 -0.000262 0.278818 16 6 0 0.672623 -0.693538 -0.964275 17 6 0 0.672687 0.694009 -0.963849 18 1 0 3.494637 -0.000298 -0.036379 19 1 0 0.318793 -1.377941 -1.717742 20 1 0 0.319198 1.378851 -1.717091 21 1 0 2.339073 -0.000548 1.370979 22 8 0 1.789932 1.150768 -0.264341 23 8 0 1.789677 -1.150893 -0.264922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408812 0.000000 3 C 2.399662 1.386036 0.000000 4 C 2.917807 2.515335 1.512887 0.000000 5 C 2.515331 2.917791 2.552741 1.552123 0.000000 6 C 1.386020 2.399665 2.723793 2.552734 1.512874 7 H 1.086481 2.167351 3.380419 4.002355 3.484829 8 H 2.167355 1.086478 2.151185 3.484820 4.002331 9 H 3.385878 2.144568 1.088336 2.214599 3.530986 10 H 3.482640 2.988320 2.126090 1.101275 2.176387 11 H 2.988327 3.482575 3.271717 2.176385 1.101276 12 H 2.144577 3.385882 3.802250 3.530970 2.214609 13 H 3.849994 3.395223 2.161045 1.099633 2.199865 14 H 3.395207 3.850012 3.322773 2.199873 1.099635 15 C 3.399299 3.399208 3.731576 4.684862 4.685007 16 C 2.786817 3.117795 2.964695 3.160761 2.799614 17 C 3.117838 2.786686 2.238287 2.799375 3.160888 18 H 4.477160 4.477083 4.740429 5.672160 5.672307 19 H 3.415031 3.942813 3.674258 3.433691 2.740880 20 H 3.943022 3.415137 2.447947 2.740888 3.434008 21 H 3.079599 3.079511 3.783159 4.907001 4.907113 22 O 3.534055 3.040785 2.889938 3.918473 4.350648 23 O 3.040773 3.533886 3.823652 4.350449 3.918570 6 7 8 9 10 6 C 0.000000 7 H 2.151169 0.000000 8 H 3.380435 2.496417 0.000000 9 H 3.802284 4.277089 2.475634 0.000000 10 H 3.271732 4.513527 3.834517 2.592126 0.000000 11 H 2.126084 3.834572 4.513421 4.216906 2.270340 12 H 1.088332 2.475652 4.277113 4.872896 4.216973 13 H 3.322738 4.931861 4.299380 2.498137 1.749622 14 H 2.161028 4.299355 4.931888 4.199763 2.893304 15 C 3.731879 3.537127 3.537054 4.120491 5.655055 16 C 2.238692 3.415921 3.889978 3.696127 4.237260 17 C 2.964968 3.890007 3.415812 2.626766 3.847519 18 H 4.740719 4.528937 4.528888 5.015460 6.669943 19 H 2.448040 4.047104 4.822938 4.452478 4.482796 20 H 3.674648 4.823103 4.047197 2.528264 3.719866 21 H 3.783411 2.960695 2.960617 4.192815 5.755399 22 O 3.824009 4.024915 3.233197 3.006439 4.865627 23 O 2.890176 3.233171 4.024777 4.500422 5.375857 11 12 13 14 15 11 H 0.000000 12 H 2.592255 0.000000 13 H 2.893312 4.199669 0.000000 14 H 1.749624 2.498060 2.338880 0.000000 15 C 5.655222 4.120790 4.963908 4.964141 0.000000 16 C 3.847820 2.627132 3.320717 2.789915 2.271032 17 C 4.237352 3.696365 2.789611 3.320996 2.271053 18 H 6.670119 5.015739 5.832593 5.832836 1.098549 19 H 3.719972 2.528370 3.448652 2.333912 3.223885 20 H 4.483062 4.452790 2.333824 3.449101 3.223829 21 H 5.755525 4.193077 5.387409 5.387586 1.097026 22 O 5.376025 4.500735 4.019422 4.641246 1.430191 23 O 4.865804 3.006696 4.640936 4.019587 1.430207 16 17 18 19 20 16 C 0.000000 17 C 1.387547 0.000000 18 H 3.050465 3.050519 0.000000 19 H 1.077643 2.233063 3.848488 0.000000 20 H 2.233034 1.077653 3.848409 2.756792 0.000000 21 H 2.951390 2.951385 1.820985 3.939408 3.939392 22 O 2.267102 1.395054 2.069526 3.266648 2.079799 23 O 1.395019 2.267120 2.069538 2.079840 3.266606 21 22 23 21 H 0.000000 22 O 2.073971 0.000000 23 O 2.073958 2.301662 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 -0.700420 -0.704682 1.465164 2 6 0 -0.700278 0.704130 1.465409 3 6 0 -1.041790 1.361848 0.294139 4 6 0 -2.082302 0.776302 -0.634999 5 6 0 -2.082551 -0.775821 -0.635203 6 6 0 -1.042209 -1.361946 0.293740 7 1 0 -0.248215 -1.248669 2.289803 8 1 0 -0.248044 1.247748 2.290272 9 1 0 -0.888294 2.436410 0.215198 10 1 0 -3.069371 1.135527 -0.304154 11 1 0 -3.069730 -1.134813 -0.304427 12 1 0 -0.888833 -2.436486 0.214339 13 1 0 -1.956917 1.169789 -1.654135 14 1 0 -1.957318 -1.169091 -1.654445 15 6 0 2.431914 -0.000176 0.348297 16 6 0 0.698656 -0.693594 -0.944984 17 6 0 0.698674 0.693953 -0.944664 18 1 0 3.492880 -0.000208 0.063410 19 1 0 0.366597 -1.378064 -1.708236 20 1 0 0.366917 1.378728 -1.707787 21 1 0 2.297429 -0.000381 1.437048 22 8 0 1.795387 1.150795 -0.213437 23 8 0 1.795205 -1.150866 -0.213848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383568 1.0404164 0.9659495 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 653.9627315652 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000037 0.013842 -0.000012 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) = -500.506941660 A.U. after 13 cycles NFock= 13 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 -0.002808672 0.004565691 0.004865700 2 6 -0.002811399 -0.004567080 0.004867109 3 6 0.004425261 -0.000569265 -0.006667355 4 6 -0.004660869 0.002827698 0.000150845 5 6 -0.004659116 -0.002826611 0.000147594 6 6 0.004431818 0.000577014 -0.006667518 7 1 0.000807693 0.000015377 -0.000391833 8 1 0.000810668 -0.000015481 -0.000392924 9 1 -0.000917805 0.000051642 0.001936385 10 1 0.001566467 -0.000622862 -0.001118625 11 1 0.001566195 0.000622083 -0.001119093 12 1 -0.000919003 -0.000054590 0.001938584 13 1 0.000393127 -0.000006127 0.001473025 14 1 0.000392161 0.000007075 0.001473890 15 6 -0.005735409 0.000002680 -0.006416675 16 6 0.000586251 -0.006620940 0.006677410 17 6 0.000601885 0.006617520 0.006679567 18 1 0.000526129 -0.000000757 0.002459236 19 1 0.000001592 0.002545583 -0.004460466 20 1 -0.000007470 -0.002547638 -0.004458876 21 1 0.002891551 -0.000000111 -0.000576834 22 8 0.001758170 -0.004340986 -0.000197835 23 8 0.001760777 0.004340084 -0.000201312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006679567 RMS 0.003139490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003747487 RMS 0.001148799 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 0.00248 0.00407 Eigenvalues --- 0.01336 0.01398 0.01493 0.01575 0.02271 Eigenvalues --- 0.02363 0.02510 0.02847 0.03232 0.03471 Eigenvalues --- 0.03553 0.03984 0.04265 0.04617 0.05130 Eigenvalues --- 0.05136 0.05432 0.07108 0.07208 0.07367 Eigenvalues --- 0.07573 0.07789 0.08408 0.09179 0.09436 Eigenvalues --- 0.09510 0.10005 0.10477 0.10879 0.11685 Eigenvalues --- 0.11733 0.12636 0.14487 0.18555 0.19057 Eigenvalues --- 0.23531 0.25305 0.25727 0.26066 0.28474 Eigenvalues --- 0.29688 0.29918 0.30247 0.31297 0.31682 Eigenvalues --- 0.32009 0.32541 0.33699 0.35082 0.35087 Eigenvalues --- 0.35789 0.35866 0.37433 0.38577 0.38941 Eigenvalues --- 0.41346 0.41604 0.43690 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.55970 -0.55955 0.17849 -0.17847 0.14489 D79 R21 D11 D5 D8 1 -0.14488 0.12735 0.11982 -0.11981 -0.11640 RFO step: Lambda0=5.339756747D-04 Lambda=-2.32640954D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03429026 RMS(Int)= 0.00046271 Iteration 2 RMS(Cart)= 0.00050887 RMS(Int)= 0.00009370 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66227 -0.00344 0.00000 0.00303 0.00293 2.66520 R2 2.61920 0.00375 0.00000 -0.00419 -0.00424 2.61496 R3 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R4 2.61923 0.00375 0.00000 -0.00424 -0.00428 2.61494 R5 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R6 2.85894 0.00114 0.00000 0.00280 0.00279 2.86173 R7 2.05666 -0.00022 0.00000 -0.00038 -0.00038 2.05628 R8 4.22975 0.00091 0.00000 0.10723 0.10727 4.33702 R9 2.93309 0.00099 0.00000 0.00979 0.00976 2.94285 R10 2.08111 -0.00196 0.00000 -0.00652 -0.00652 2.07459 R11 2.07801 -0.00134 0.00000 -0.00412 -0.00412 2.07388 R12 2.85892 0.00114 0.00000 0.00283 0.00282 2.86174 R13 2.08111 -0.00196 0.00000 -0.00653 -0.00653 2.07458 R14 2.07801 -0.00134 0.00000 -0.00413 -0.00413 2.07388 R15 2.05665 -0.00022 0.00000 -0.00037 -0.00037 2.05628 R16 4.23051 0.00091 0.00000 0.10640 0.10643 4.33695 R17 2.07596 -0.00020 0.00000 0.00265 0.00265 2.07861 R18 2.07308 -0.00084 0.00000 0.00084 0.00084 2.07392 R19 2.70267 -0.00344 0.00000 -0.01137 -0.01133 2.69134 R20 2.70270 -0.00344 0.00000 -0.01142 -0.01138 2.69132 R21 2.62208 0.00182 0.00000 -0.00943 -0.00936 2.61272 R22 2.03645 0.00150 0.00000 0.00425 0.00425 2.04070 R23 2.63620 -0.00134 0.00000 -0.01120 -0.01121 2.62499 R24 2.03647 0.00150 0.00000 0.00423 0.00423 2.04070 R25 2.63627 -0.00134 0.00000 -0.01129 -0.01131 2.62497 A1 2.06506 -0.00010 0.00000 0.00307 0.00301 2.06807 A2 2.09499 0.00005 0.00000 -0.00305 -0.00323 2.09176 A3 2.10214 -0.00008 0.00000 -0.00569 -0.00584 2.09629 A4 2.06503 -0.00010 0.00000 0.00310 0.00305 2.06808 A5 2.09500 0.00005 0.00000 -0.00307 -0.00324 2.09175 A6 2.10214 -0.00008 0.00000 -0.00570 -0.00585 2.09629 A7 2.09993 -0.00012 0.00000 0.00272 0.00278 2.10271 A8 2.08871 -0.00031 0.00000 -0.00993 -0.01003 2.07868 A9 1.70572 0.00109 0.00000 0.00268 0.00270 1.70842 A10 2.02038 -0.00019 0.00000 0.00424 0.00427 2.02465 A11 1.65028 0.00033 0.00000 -0.00874 -0.00882 1.64146 A12 1.71611 0.00007 0.00000 0.01369 0.01378 1.72989 A13 1.96842 -0.00042 0.00000 0.00025 0.00017 1.96859 A14 1.88146 0.00056 0.00000 0.00270 0.00272 1.88418 A15 1.93079 -0.00056 0.00000 -0.00561 -0.00558 1.92521 A16 1.90296 0.00005 0.00000 0.00069 0.00072 1.90367 A17 1.93663 0.00053 0.00000 0.00190 0.00190 1.93853 A18 1.83787 -0.00013 0.00000 0.00022 0.00021 1.83808 A19 1.96843 -0.00042 0.00000 0.00024 0.00017 1.96859 A20 1.90295 0.00005 0.00000 0.00069 0.00073 1.90368 A21 1.93664 0.00053 0.00000 0.00189 0.00189 1.93853 A22 1.88147 0.00056 0.00000 0.00269 0.00271 1.88418 A23 1.93078 -0.00056 0.00000 -0.00560 -0.00558 1.92521 A24 1.83786 -0.00013 0.00000 0.00023 0.00022 1.83808 A25 2.09996 -0.00012 0.00000 0.00267 0.00273 2.10269 A26 2.08876 -0.00031 0.00000 -0.00998 -0.01008 2.07867 A27 1.70552 0.00109 0.00000 0.00288 0.00290 1.70843 A28 2.02042 -0.00019 0.00000 0.00421 0.00423 2.02465 A29 1.65020 0.00033 0.00000 -0.00864 -0.00872 1.64149 A30 1.71611 0.00007 0.00000 0.01373 0.01382 1.72993 A31 1.95602 -0.00263 0.00000 -0.03497 -0.03496 1.92107 A32 1.90499 0.00035 0.00000 0.00996 0.00989 1.91488 A33 1.90498 0.00035 0.00000 0.00996 0.00989 1.91488 A34 1.91282 0.00062 0.00000 0.00457 0.00460 1.91743 A35 1.91278 0.00062 0.00000 0.00462 0.00465 1.91744 A36 1.87022 0.00084 0.00000 0.00780 0.00746 1.87768 A37 1.87384 -0.00034 0.00000 -0.00501 -0.00495 1.86890 A38 1.53345 0.00088 0.00000 0.00984 0.00946 1.54292 A39 1.79609 0.00235 0.00000 0.01294 0.01292 1.80900 A40 2.25922 -0.00152 0.00000 -0.03903 -0.03900 2.22023 A41 1.90462 -0.00103 0.00000 0.00217 0.00205 1.90667 A42 1.98801 0.00121 0.00000 0.02897 0.02889 2.01689 A43 1.87393 -0.00033 0.00000 -0.00516 -0.00509 1.86884 A44 1.53372 0.00088 0.00000 0.00954 0.00915 1.54287 A45 1.79618 0.00234 0.00000 0.01284 0.01282 1.80900 A46 2.25915 -0.00152 0.00000 -0.03892 -0.03889 2.22026 A47 1.90456 -0.00103 0.00000 0.00224 0.00213 1.90669 A48 1.98789 0.00121 0.00000 0.02909 0.02902 2.01691 A49 1.86734 0.00060 0.00000 -0.00233 -0.00272 1.86462 A50 1.86733 0.00060 0.00000 -0.00232 -0.00271 1.86463 D1 -0.00013 0.00000 0.00000 0.00013 0.00013 -0.00001 D2 -2.92396 0.00070 0.00000 0.02976 0.02982 -2.89414 D3 2.92374 -0.00070 0.00000 -0.02955 -0.02961 2.89412 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 -0.00001 D5 -0.60108 -0.00130 0.00000 0.01090 0.01089 -0.59020 D6 2.96133 0.00041 0.00000 0.01833 0.01825 2.97958 D7 1.14257 -0.00027 0.00000 0.00309 0.00302 1.14559 D8 2.75916 -0.00062 0.00000 0.04035 0.04036 2.79952 D9 0.03839 0.00110 0.00000 0.04778 0.04772 0.08612 D10 -1.78037 0.00042 0.00000 0.03255 0.03249 -1.74788 D11 0.60126 0.00130 0.00000 -0.01110 -0.01109 0.59017 D12 -2.96147 -0.00041 0.00000 -0.01815 -0.01807 -2.97954 D13 -1.14260 0.00027 0.00000 -0.00307 -0.00299 -1.14559 D14 -2.75902 0.00062 0.00000 -0.04052 -0.04053 -2.79955 D15 -0.03857 -0.00110 0.00000 -0.04756 -0.04751 -0.08607 D16 1.78031 -0.00042 0.00000 -0.03248 -0.03243 1.74788 D17 -0.57051 -0.00114 0.00000 0.01136 0.01133 -0.55917 D18 1.53118 -0.00096 0.00000 0.01419 0.01418 1.54537 D19 -2.75106 -0.00110 0.00000 0.01302 0.01302 -2.73804 D20 2.97648 0.00054 0.00000 0.02141 0.02141 2.99789 D21 -1.20502 0.00072 0.00000 0.02424 0.02426 -1.18076 D22 0.79593 0.00058 0.00000 0.02307 0.02309 0.81902 D23 1.20460 0.00032 0.00000 0.00969 0.00964 1.21424 D24 -2.97690 0.00050 0.00000 0.01253 0.01249 -2.96440 D25 -0.97595 0.00036 0.00000 0.01135 0.01133 -0.96462 D26 0.99559 -0.00027 0.00000 -0.00281 -0.00278 0.99281 D27 -3.00332 -0.00164 0.00000 -0.04200 -0.04201 -3.04533 D28 -1.01292 -0.00004 0.00000 -0.00908 -0.00891 -1.02184 D29 -1.12422 -0.00040 0.00000 -0.00425 -0.00426 -1.12848 D30 1.16006 -0.00177 0.00000 -0.04344 -0.04349 1.11657 D31 -3.13273 -0.00018 0.00000 -0.01051 -0.01040 3.14006 D32 3.11886 -0.00029 0.00000 -0.00905 -0.00902 3.10984 D33 -0.88005 -0.00166 0.00000 -0.04824 -0.04825 -0.92830 D34 1.11035 -0.00006 0.00000 -0.01531 -0.01516 1.09519 D35 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D36 2.08930 0.00047 0.00000 0.00396 0.00397 2.09327 D37 -2.17739 0.00064 0.00000 0.00571 0.00573 -2.17166 D38 -2.08936 -0.00047 0.00000 -0.00407 -0.00407 -2.09343 D39 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D40 2.01647 0.00017 0.00000 0.00170 0.00171 2.01818 D41 2.17733 -0.00064 0.00000 -0.00581 -0.00583 2.17151 D42 -2.01652 -0.00017 0.00000 -0.00180 -0.00181 -2.01833 D43 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D44 0.57050 0.00114 0.00000 -0.01123 -0.01120 0.55929 D45 -2.97618 -0.00054 0.00000 -0.02165 -0.02165 -2.99784 D46 -1.20434 -0.00032 0.00000 -0.00985 -0.00980 -1.21414 D47 -1.53119 0.00096 0.00000 -0.01406 -0.01405 -1.54525 D48 1.20531 -0.00072 0.00000 -0.02449 -0.02450 1.18081 D49 2.97715 -0.00050 0.00000 -0.01268 -0.01265 2.96451 D50 2.75105 0.00110 0.00000 -0.01290 -0.01290 2.73816 D51 -0.79563 -0.00058 0.00000 -0.02332 -0.02334 -0.81897 D52 0.97622 -0.00036 0.00000 -0.01152 -0.01149 0.96472 D53 -0.99562 0.00027 0.00000 0.00289 0.00285 -0.99276 D54 3.00334 0.00164 0.00000 0.04204 0.04204 3.04538 D55 1.01288 0.00004 0.00000 0.00917 0.00901 1.02189 D56 1.12417 0.00040 0.00000 0.00433 0.00434 1.12851 D57 -1.16006 0.00177 0.00000 0.04348 0.04353 -1.11653 D58 3.13267 0.00018 0.00000 0.01061 0.01050 -3.14002 D59 -3.11889 0.00029 0.00000 0.00911 0.00909 -3.10980 D60 0.88007 0.00166 0.00000 0.04827 0.04828 0.92834 D61 -1.11039 0.00007 0.00000 0.01539 0.01524 -1.09514 D62 2.19424 0.00122 0.00000 -0.02543 -0.02538 2.16886 D63 -1.94075 -0.00142 0.00000 -0.05945 -0.05944 -2.00019 D64 0.13351 0.00015 0.00000 -0.04693 -0.04691 0.08660 D65 -2.19416 -0.00122 0.00000 0.02532 0.02527 -2.16888 D66 1.94086 0.00142 0.00000 0.05931 0.05929 2.00015 D67 -0.13343 -0.00015 0.00000 0.04682 0.04680 -0.08663 D68 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D69 -1.77928 -0.00016 0.00000 0.01064 0.01058 -1.76869 D70 1.93510 0.00207 0.00000 0.01333 0.01328 1.94838 D71 1.77889 0.00016 0.00000 -0.01020 -0.01015 1.76874 D72 -0.00040 0.00000 0.00000 0.00048 0.00048 0.00007 D73 -2.56921 0.00223 0.00000 0.00317 0.00317 -2.56604 D74 -1.93494 -0.00207 0.00000 -0.01356 -0.01351 -1.94845 D75 2.56895 -0.00223 0.00000 -0.00288 -0.00289 2.56606 D76 0.00014 0.00000 0.00000 -0.00019 -0.00019 -0.00005 D77 -1.90256 -0.00031 0.00000 -0.03093 -0.03091 -1.93347 D78 0.08361 0.00002 0.00000 -0.02953 -0.02942 0.05419 D79 2.75011 -0.00268 0.00000 -0.05533 -0.05562 2.69449 D80 1.90246 0.00032 0.00000 0.03105 0.03102 1.93349 D81 -0.08383 -0.00002 0.00000 0.02983 0.02972 -0.05411 D82 -2.74990 0.00268 0.00000 0.05510 0.05537 -2.69453 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.211465 0.001800 NO RMS Displacement 0.034259 0.001200 NO Predicted change in Energy=-9.770359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705019 -0.705494 1.508451 2 6 0 -0.704889 0.704867 1.508808 3 6 0 -1.063754 1.365309 0.346978 4 6 0 -2.109652 0.779003 -0.578028 5 6 0 -2.109845 -0.778287 -0.578383 6 6 0 -1.064017 -1.365273 0.346276 7 1 0 -0.214784 -1.246607 2.313289 8 1 0 -0.214558 1.245477 2.313927 9 1 0 -0.922240 2.442439 0.285285 10 1 0 -3.093135 1.137779 -0.247486 11 1 0 -3.093388 -1.136973 -0.247928 12 1 0 -0.922739 -2.442403 0.284043 13 1 0 -1.983643 1.173758 -1.594241 14 1 0 -1.984006 -1.172609 -1.594785 15 6 0 2.486407 -0.000350 0.242971 16 6 0 0.700980 -0.691114 -0.956563 17 6 0 0.701160 0.691479 -0.956207 18 1 0 3.531218 -0.000369 -0.100926 19 1 0 0.336124 -1.343912 -1.735605 20 1 0 0.336428 1.344799 -1.734865 21 1 0 2.450975 -0.000643 1.339870 22 8 0 1.814261 1.149009 -0.262526 23 8 0 1.814013 -1.149273 -0.263161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410361 0.000000 3 C 2.401236 1.383769 0.000000 4 C 2.920636 2.516692 1.514362 0.000000 5 C 2.516686 2.920619 2.558438 1.557290 0.000000 6 C 1.383777 2.401236 2.730582 2.558439 1.514366 7 H 1.086692 2.166943 3.377756 4.006661 3.488889 8 H 2.166941 1.086692 2.145782 3.488894 4.006643 9 H 3.384199 2.136213 1.088137 2.218620 3.539690 10 H 3.490568 2.995947 2.126863 1.097824 2.178913 11 H 2.995889 3.490477 3.276392 2.178914 1.097823 12 H 2.136219 3.384201 3.810842 3.539687 2.218622 13 H 3.846188 3.388803 2.156669 1.097451 2.204172 14 H 3.388817 3.846212 3.325408 2.204172 1.097451 15 C 3.504835 3.504860 3.805192 4.733412 4.733428 16 C 2.837840 3.162797 3.007055 3.194399 2.837491 17 C 3.162817 2.837861 2.295051 2.837489 3.194482 18 H 4.586175 4.586197 4.814505 5.714408 5.714430 19 H 3.466332 3.975855 3.692789 3.439269 2.764391 20 H 3.975854 3.466305 2.508985 2.764364 3.439360 21 H 3.238137 3.238173 3.899356 5.008543 5.008543 22 O 3.594762 3.111431 2.949788 3.953927 4.383246 23 O 3.111441 3.594798 3.870004 4.383210 3.953941 6 7 8 9 10 6 C 0.000000 7 H 2.145791 0.000000 8 H 3.377758 2.492084 0.000000 9 H 3.810839 4.268765 2.459455 0.000000 10 H 3.276453 4.530758 3.854691 2.588198 0.000000 11 H 2.126864 3.854636 4.530655 4.220236 2.274752 12 H 1.088137 2.459465 4.268772 4.884843 4.220290 13 H 3.325356 4.925020 4.290522 2.503747 1.745284 14 H 2.156668 4.290532 4.925050 4.210770 2.895388 15 C 3.805154 3.624335 3.624383 4.193791 5.715520 16 C 2.295015 3.440804 3.909565 3.741148 4.271176 17 C 3.007082 3.909570 3.440818 2.691207 3.885633 18 H 4.814471 4.627534 4.627579 5.094091 6.723013 19 H 2.509000 4.087360 4.838067 4.472576 4.486993 20 H 3.692815 4.838055 4.087318 2.621082 3.743936 21 H 3.899309 3.099394 3.099463 4.296438 5.878168 22 O 3.869979 4.060890 3.280781 3.075955 4.907432 23 O 2.949766 3.280790 4.060949 4.548436 5.413959 11 12 13 14 15 11 H 0.000000 12 H 2.588216 0.000000 13 H 2.895440 4.210711 0.000000 14 H 1.745286 2.503729 2.346367 0.000000 15 C 5.715506 4.193756 4.973452 4.973543 0.000000 16 C 3.885638 2.691205 3.330402 2.801484 2.259157 17 C 4.271241 3.741189 2.801401 3.330574 2.259150 18 H 6.723012 5.094062 5.832860 5.832963 1.099952 19 H 3.744004 2.621145 3.426363 2.330704 3.216153 20 H 4.487072 4.472628 2.330614 3.426570 3.216158 21 H 5.878122 4.296384 5.445555 5.445619 1.097471 22 O 5.413959 4.548423 4.024693 4.646682 1.424196 23 O 4.907440 3.075944 4.646551 4.024762 1.424187 16 17 18 19 20 16 C 0.000000 17 C 1.382593 0.000000 18 H 3.036362 3.036344 0.000000 19 H 1.079894 2.209871 3.832219 0.000000 20 H 2.209886 1.079891 3.832221 2.688711 0.000000 21 H 2.968643 2.968646 1.800783 3.966802 3.966803 22 O 2.259898 1.389072 2.072468 3.251077 2.095258 23 O 1.389086 2.259894 2.072461 2.095264 3.251087 21 22 23 21 H 0.000000 22 O 2.072385 0.000000 23 O 2.072385 2.298282 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 -0.771047 -0.705182 1.471428 2 6 0 -0.771066 0.705179 1.471428 3 6 0 -1.078433 1.365290 0.294740 4 6 0 -2.082488 0.778640 -0.675317 5 6 0 -2.082518 -0.778650 -0.675280 6 6 0 -1.078408 -1.365292 0.294729 7 1 0 -0.316712 -1.246040 2.297232 8 1 0 -0.316750 1.246044 2.297238 9 1 0 -0.934439 2.442419 0.239068 10 1 0 -3.079618 1.137395 -0.388538 11 1 0 -3.079638 -1.137357 -0.388406 12 1 0 -0.934423 -2.442424 0.239061 13 1 0 -1.911846 1.173151 -1.685090 14 1 0 -1.911964 -1.173216 -1.685046 15 6 0 2.472990 -0.000021 0.347667 16 6 0 0.742236 -0.691277 -0.929221 17 6 0 0.742270 0.691317 -0.929213 18 1 0 3.531944 -0.000017 0.050157 19 1 0 0.412135 -1.344309 -1.723420 20 1 0 0.412152 1.344401 -1.723359 21 1 0 2.389244 -0.000041 1.441939 22 8 0 1.823670 1.149139 -0.187261 23 8 0 1.823667 -1.149143 -0.187315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292582 1.0121487 0.9436031 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 650.2899808222 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000091 0.008422 -0.000032 Ang= 0.97 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) = -500.507972415 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.000389155 0.000419751 0.000552100 2 6 -0.000387323 -0.000422020 0.000556957 3 6 0.000490427 0.000002664 -0.000886543 4 6 -0.000476867 0.000105563 0.000190798 5 6 -0.000473651 -0.000105929 0.000190382 6 6 0.000489833 0.000001307 -0.000881634 7 1 -0.000032013 0.000000551 0.000051060 8 1 -0.000032060 -0.000000566 0.000050819 9 1 -0.000206950 0.000043974 0.000253160 10 1 -0.000048756 0.000022368 -0.000071972 11 1 -0.000048975 -0.000022617 -0.000071504 12 1 -0.000205387 -0.000043582 0.000252273 13 1 0.000086245 -0.000017486 0.000020512 14 1 0.000085977 0.000017963 0.000020414 15 6 0.000482089 0.000001187 0.000055586 16 6 -0.000625300 -0.001141166 0.000478295 17 6 -0.000631964 0.001139143 0.000483585 18 1 0.000061573 0.000000182 -0.000218087 19 1 0.000208090 0.000250286 -0.000485985 20 1 0.000208386 -0.000250311 -0.000487523 21 1 0.000180420 0.000000152 -0.000189304 22 8 0.000635307 -0.000160695 0.000068649 23 8 0.000630053 0.000159281 0.000067962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141166 RMS 0.000378260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792449 RMS 0.000229957 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 0.00188 0.00247 0.00407 Eigenvalues --- 0.01336 0.01419 0.01493 0.01590 0.02271 Eigenvalues --- 0.02363 0.02510 0.02803 0.03158 0.03469 Eigenvalues --- 0.03552 0.03984 0.04260 0.04616 0.05129 Eigenvalues --- 0.05136 0.05410 0.07104 0.07187 0.07366 Eigenvalues --- 0.07477 0.07815 0.08406 0.09139 0.09432 Eigenvalues --- 0.09471 0.09975 0.10477 0.10875 0.11675 Eigenvalues --- 0.11712 0.12627 0.14482 0.18549 0.18977 Eigenvalues --- 0.23522 0.25299 0.25726 0.26048 0.28474 Eigenvalues --- 0.29685 0.29904 0.30247 0.31297 0.31680 Eigenvalues --- 0.31959 0.32539 0.33697 0.35082 0.35087 Eigenvalues --- 0.35789 0.35865 0.37423 0.38577 0.38926 Eigenvalues --- 0.41342 0.41599 0.43675 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56256 -0.56252 0.17344 -0.17337 -0.15320 D82 R21 D5 D11 D44 1 0.15314 0.12484 -0.11795 0.11792 0.11221 RFO step: Lambda0=5.944400504D-06 Lambda=-1.71119967D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02249732 RMS(Int)= 0.00040848 Iteration 2 RMS(Cart)= 0.00049053 RMS(Int)= 0.00009917 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66520 -0.00027 0.00000 0.00064 0.00061 2.66580 R2 2.61496 0.00047 0.00000 -0.00035 -0.00036 2.61459 R3 2.05355 0.00002 0.00000 0.00002 0.00002 2.05357 R4 2.61494 0.00047 0.00000 -0.00027 -0.00029 2.61466 R5 2.05355 0.00002 0.00000 0.00001 0.00001 2.05356 R6 2.86173 0.00018 0.00000 0.00064 0.00067 2.86240 R7 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R8 4.33702 0.00051 0.00000 0.01895 0.01895 4.35597 R9 2.94285 0.00000 0.00000 0.00063 0.00069 2.94354 R10 2.07459 0.00003 0.00000 0.00012 0.00012 2.07471 R11 2.07388 -0.00001 0.00000 0.00006 0.00006 2.07394 R12 2.86174 0.00018 0.00000 0.00060 0.00062 2.86236 R13 2.07458 0.00003 0.00000 0.00013 0.00013 2.07472 R14 2.07388 -0.00001 0.00000 0.00007 0.00007 2.07395 R15 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R16 4.33695 0.00051 0.00000 0.02012 0.02012 4.35706 R17 2.07861 0.00013 0.00000 0.00190 0.00190 2.08051 R18 2.07392 -0.00019 0.00000 -0.00022 -0.00022 2.07370 R19 2.69134 0.00006 0.00000 -0.00012 -0.00014 2.69120 R20 2.69132 0.00006 0.00000 -0.00003 -0.00005 2.69128 R21 2.61272 0.00079 0.00000 0.00044 0.00043 2.61316 R22 2.04070 0.00013 0.00000 0.00079 0.00079 2.04150 R23 2.62499 0.00071 0.00000 0.00066 0.00066 2.62565 R24 2.04070 0.00013 0.00000 0.00082 0.00082 2.04152 R25 2.62497 0.00071 0.00000 0.00081 0.00082 2.62578 A1 2.06807 0.00000 0.00000 0.00065 0.00066 2.06873 A2 2.09176 -0.00003 0.00000 -0.00045 -0.00046 2.09130 A3 2.09629 0.00003 0.00000 0.00028 0.00027 2.09656 A4 2.06808 0.00000 0.00000 0.00057 0.00058 2.06866 A5 2.09175 -0.00003 0.00000 -0.00043 -0.00044 2.09131 A6 2.09629 0.00003 0.00000 0.00031 0.00030 2.09659 A7 2.10271 -0.00012 0.00000 0.00007 0.00007 2.10278 A8 2.07868 -0.00001 0.00000 -0.00179 -0.00182 2.07686 A9 1.70842 0.00033 0.00000 0.00020 0.00022 1.70864 A10 2.02465 0.00000 0.00000 -0.00017 -0.00014 2.02451 A11 1.64146 -0.00003 0.00000 -0.00100 -0.00104 1.64043 A12 1.72989 -0.00001 0.00000 0.00546 0.00547 1.73536 A13 1.96859 0.00000 0.00000 0.00038 0.00037 1.96896 A14 1.88418 0.00006 0.00000 0.00076 0.00076 1.88494 A15 1.92521 -0.00006 0.00000 -0.00128 -0.00127 1.92394 A16 1.90367 -0.00002 0.00000 0.00125 0.00125 1.90492 A17 1.93853 0.00002 0.00000 -0.00103 -0.00102 1.93751 A18 1.83808 0.00000 0.00000 -0.00001 -0.00002 1.83806 A19 1.96859 0.00000 0.00000 0.00039 0.00037 1.96897 A20 1.90368 -0.00002 0.00000 0.00123 0.00123 1.90490 A21 1.93853 0.00002 0.00000 -0.00101 -0.00100 1.93753 A22 1.88418 0.00006 0.00000 0.00080 0.00081 1.88499 A23 1.92521 -0.00006 0.00000 -0.00128 -0.00128 1.92393 A24 1.83808 0.00000 0.00000 -0.00006 -0.00006 1.83802 A25 2.10269 -0.00012 0.00000 0.00023 0.00022 2.10291 A26 2.07867 -0.00001 0.00000 -0.00175 -0.00178 2.07689 A27 1.70843 0.00033 0.00000 -0.00006 -0.00004 1.70839 A28 2.02465 0.00000 0.00000 -0.00014 -0.00011 2.02454 A29 1.64149 -0.00003 0.00000 -0.00126 -0.00130 1.64019 A30 1.72993 -0.00001 0.00000 0.00546 0.00546 1.73539 A31 1.92107 0.00000 0.00000 0.00004 0.00004 1.92110 A32 1.91488 -0.00001 0.00000 0.00085 0.00098 1.91585 A33 1.91488 -0.00001 0.00000 0.00084 0.00097 1.91585 A34 1.91743 0.00009 0.00000 -0.00156 -0.00142 1.91600 A35 1.91744 0.00009 0.00000 -0.00164 -0.00150 1.91593 A36 1.87768 -0.00016 0.00000 0.00149 0.00096 1.87864 A37 1.86890 -0.00011 0.00000 -0.00122 -0.00122 1.86768 A38 1.54292 -0.00003 0.00000 0.00283 0.00279 1.54571 A39 1.80900 0.00078 0.00000 0.00226 0.00236 1.81136 A40 2.22023 -0.00005 0.00000 -0.00575 -0.00569 2.21453 A41 1.90667 -0.00028 0.00000 0.00032 0.00014 1.90681 A42 2.01689 0.00004 0.00000 0.00342 0.00351 2.02040 A43 1.86884 -0.00011 0.00000 -0.00089 -0.00089 1.86795 A44 1.54287 -0.00003 0.00000 0.00324 0.00321 1.54607 A45 1.80900 0.00078 0.00000 0.00228 0.00238 1.81138 A46 2.22026 -0.00005 0.00000 -0.00597 -0.00592 2.21434 A47 1.90669 -0.00029 0.00000 0.00022 0.00004 1.90673 A48 2.01691 0.00004 0.00000 0.00331 0.00339 2.02030 A49 1.86462 0.00037 0.00000 0.00217 0.00149 1.86611 A50 1.86463 0.00037 0.00000 0.00216 0.00147 1.86610 D1 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D2 -2.89414 0.00002 0.00000 -0.00214 -0.00213 -2.89627 D3 2.89412 -0.00002 0.00000 0.00208 0.00206 2.89619 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.59020 -0.00023 0.00000 0.00243 0.00243 -0.58777 D6 2.97958 0.00010 0.00000 0.00684 0.00683 2.98641 D7 1.14559 -0.00008 0.00000 0.00095 0.00092 1.14651 D8 2.79952 -0.00020 0.00000 0.00038 0.00039 2.79991 D9 0.08612 0.00013 0.00000 0.00479 0.00479 0.09090 D10 -1.74788 -0.00005 0.00000 -0.00110 -0.00112 -1.74900 D11 0.59017 0.00023 0.00000 -0.00207 -0.00207 0.58810 D12 -2.97954 -0.00010 0.00000 -0.00708 -0.00706 -2.98660 D13 -1.14559 0.00008 0.00000 -0.00103 -0.00100 -1.14659 D14 -2.79955 0.00020 0.00000 -0.00011 -0.00012 -2.79967 D15 -0.08607 -0.00013 0.00000 -0.00511 -0.00511 -0.09118 D16 1.74788 0.00005 0.00000 0.00094 0.00096 1.74883 D17 -0.55917 -0.00021 0.00000 0.00181 0.00181 -0.55736 D18 1.54537 -0.00019 0.00000 0.00413 0.00412 1.54949 D19 -2.73804 -0.00019 0.00000 0.00386 0.00386 -2.73418 D20 2.99789 0.00011 0.00000 0.00704 0.00705 3.00494 D21 -1.18076 0.00013 0.00000 0.00937 0.00937 -1.17139 D22 0.81902 0.00013 0.00000 0.00910 0.00910 0.82812 D23 1.21424 0.00014 0.00000 0.00144 0.00145 1.21569 D24 -2.96440 0.00016 0.00000 0.00376 0.00376 -2.96064 D25 -0.96462 0.00016 0.00000 0.00349 0.00349 -0.96113 D26 0.99281 -0.00011 0.00000 -0.00048 -0.00051 0.99230 D27 -3.04533 -0.00020 0.00000 -0.00584 -0.00582 -3.05115 D28 -1.02184 -0.00010 0.00000 -0.00139 -0.00128 -1.02311 D29 -1.12848 -0.00003 0.00000 -0.00038 -0.00041 -1.12888 D30 1.11657 -0.00012 0.00000 -0.00574 -0.00572 1.11085 D31 3.14006 -0.00002 0.00000 -0.00130 -0.00117 3.13889 D32 3.10984 -0.00003 0.00000 -0.00088 -0.00092 3.10892 D33 -0.92830 -0.00012 0.00000 -0.00623 -0.00623 -0.93453 D34 1.09519 -0.00002 0.00000 -0.00179 -0.00168 1.09350 D35 -0.00008 0.00000 0.00000 0.00049 0.00049 0.00041 D36 2.09327 0.00007 0.00000 0.00259 0.00258 2.09585 D37 -2.17166 0.00007 0.00000 0.00267 0.00267 -2.16899 D38 -2.09343 -0.00007 0.00000 -0.00157 -0.00157 -2.09500 D39 -0.00008 0.00000 0.00000 0.00053 0.00053 0.00045 D40 2.01818 0.00000 0.00000 0.00061 0.00061 2.01879 D41 2.17151 -0.00007 0.00000 -0.00171 -0.00171 2.16980 D42 -2.01833 0.00000 0.00000 0.00039 0.00039 -2.01794 D43 -0.00007 0.00000 0.00000 0.00047 0.00047 0.00040 D44 0.55929 0.00021 0.00000 -0.00262 -0.00262 0.55667 D45 -2.99784 -0.00011 0.00000 -0.00728 -0.00729 -3.00512 D46 -1.21414 -0.00014 0.00000 -0.00181 -0.00182 -1.21596 D47 -1.54525 0.00019 0.00000 -0.00494 -0.00494 -1.55019 D48 1.18081 -0.00013 0.00000 -0.00961 -0.00961 1.17120 D49 2.96451 -0.00016 0.00000 -0.00413 -0.00414 2.96037 D50 2.73816 0.00019 0.00000 -0.00465 -0.00465 2.73351 D51 -0.81897 -0.00013 0.00000 -0.00931 -0.00931 -0.82829 D52 0.96472 -0.00016 0.00000 -0.00384 -0.00384 0.96088 D53 -0.99276 0.00011 0.00000 0.00015 0.00018 -0.99258 D54 3.04538 0.00020 0.00000 0.00549 0.00547 3.05085 D55 1.02189 0.00010 0.00000 0.00103 0.00091 1.02280 D56 1.12851 0.00003 0.00000 0.00011 0.00013 1.12864 D57 -1.11653 0.00012 0.00000 0.00545 0.00543 -1.11111 D58 -3.14002 0.00002 0.00000 0.00099 0.00087 -3.13916 D59 -3.10980 0.00003 0.00000 0.00058 0.00063 -3.10917 D60 0.92834 0.00012 0.00000 0.00592 0.00592 0.93426 D61 -1.09514 0.00002 0.00000 0.00147 0.00136 -1.09379 D62 2.16886 -0.00020 0.00000 -0.05883 -0.05890 2.10995 D63 -2.00019 -0.00015 0.00000 -0.05922 -0.05914 -2.05933 D64 0.08660 -0.00009 0.00000 -0.06120 -0.06119 0.02540 D65 -2.16888 0.00020 0.00000 0.05902 0.05910 -2.10979 D66 2.00015 0.00015 0.00000 0.05947 0.05939 2.05954 D67 -0.08663 0.00009 0.00000 0.06140 0.06139 -0.02523 D68 -0.00003 0.00000 0.00000 0.00019 0.00019 0.00017 D69 -1.76869 0.00016 0.00000 -0.00062 -0.00061 -1.76930 D70 1.94838 0.00072 0.00000 0.00249 0.00253 1.95091 D71 1.76874 -0.00016 0.00000 0.00028 0.00027 1.76901 D72 0.00007 0.00000 0.00000 -0.00053 -0.00053 -0.00046 D73 -2.56604 0.00056 0.00000 0.00258 0.00261 -2.56343 D74 -1.94845 -0.00072 0.00000 -0.00196 -0.00200 -1.95045 D75 2.56606 -0.00056 0.00000 -0.00278 -0.00280 2.56326 D76 -0.00005 0.00000 0.00000 0.00033 0.00033 0.00029 D77 -1.93347 -0.00019 0.00000 -0.03843 -0.03841 -1.97188 D78 0.05419 -0.00005 0.00000 -0.03858 -0.03858 0.01561 D79 2.69449 -0.00056 0.00000 -0.04376 -0.04381 2.65068 D80 1.93349 0.00019 0.00000 0.03824 0.03823 1.97172 D81 -0.05411 0.00005 0.00000 0.03805 0.03806 -0.01606 D82 -2.69453 0.00056 0.00000 0.04403 0.04408 -2.65045 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.167447 0.001800 NO RMS Displacement 0.022461 0.001200 NO Predicted change in Energy=-8.544138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727145 -0.705721 1.516443 2 6 0 -0.726818 0.704960 1.516781 3 6 0 -1.076279 1.366071 0.352649 4 6 0 -2.113326 0.779218 -0.582498 5 6 0 -2.113504 -0.778437 -0.583047 6 6 0 -1.076987 -1.366180 0.352094 7 1 0 -0.244878 -1.246459 2.326344 8 1 0 -0.244304 1.245101 2.326930 9 1 0 -0.939435 2.444199 0.296891 10 1 0 -3.100227 1.139262 -0.263513 11 1 0 -3.100641 -1.138463 -0.264756 12 1 0 -0.940471 -2.444319 0.295781 13 1 0 -1.975288 1.173063 -1.597536 14 1 0 -1.975146 -1.171618 -1.598302 15 6 0 2.515861 -0.000153 0.224597 16 6 0 0.707441 -0.691284 -0.942662 17 6 0 0.707387 0.691540 -0.942314 18 1 0 3.541544 -0.000181 -0.175500 19 1 0 0.347487 -1.339491 -1.728371 20 1 0 0.347684 1.339956 -1.727982 21 1 0 2.539584 -0.000346 1.321698 22 8 0 1.816778 1.149456 -0.242107 23 8 0 1.816579 -1.149556 -0.242426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410681 0.000000 3 C 2.401798 1.383616 0.000000 4 C 2.920975 2.516921 1.514715 0.000000 5 C 2.516969 2.921068 2.559351 1.557654 0.000000 6 C 1.383584 2.401819 2.732251 2.559334 1.514694 7 H 1.086701 2.166955 3.378167 4.006972 3.489322 8 H 2.166964 1.086699 2.145833 3.489278 4.007066 9 H 3.384431 2.135015 1.088208 2.218898 3.540920 10 H 3.493383 2.998522 2.127784 1.097887 2.180205 11 H 2.998903 3.493869 3.279012 2.180195 1.097892 12 H 2.135005 3.384442 3.813234 3.540925 2.218898 13 H 3.845069 3.387737 2.156082 1.097484 2.203779 14 H 3.387655 3.844946 3.324761 2.203795 1.097487 15 C 3.561430 3.561164 3.845313 4.763213 4.763301 16 C 2.847006 3.171034 3.015327 3.201378 2.845110 17 C 3.171073 2.846800 2.305078 2.844922 3.201145 18 H 4.645661 4.645423 4.844572 5.722820 5.722879 19 H 3.476394 3.983079 3.698353 3.443480 2.771827 20 H 3.983258 3.476530 2.521384 2.771846 3.443241 21 H 3.347686 3.347371 3.985049 5.087559 5.087702 22 O 3.606345 3.124282 2.961492 3.962153 4.390914 23 O 3.124283 3.605954 3.879577 4.390896 3.962235 6 7 8 9 10 6 C 0.000000 7 H 2.145787 0.000000 8 H 3.378184 2.491560 0.000000 9 H 3.813261 4.268729 2.458068 0.000000 10 H 3.278675 4.533436 3.857187 2.585718 0.000000 11 H 2.127800 3.857570 4.533969 4.221579 2.277725 12 H 1.088206 2.458029 4.268728 4.888519 4.221304 13 H 3.325020 4.923945 4.289863 2.505520 1.745350 14 H 2.156059 4.289788 4.923799 4.211721 2.896141 15 C 3.845887 3.686773 3.686322 4.233102 5.751257 16 C 2.305659 3.449860 3.917351 3.752326 4.279074 17 C 3.015575 3.917495 3.449652 2.705451 3.893476 18 H 4.845115 4.706317 4.705903 5.126141 6.739377 19 H 2.521542 4.098812 4.845183 4.480420 4.491854 20 H 3.698591 4.845434 4.098994 2.641238 3.751404 21 H 3.985627 3.211750 3.211177 4.373740 5.968171 22 O 3.880126 4.072809 3.295020 3.092505 4.917062 23 O 2.961943 3.295083 4.072249 4.560872 5.423478 11 12 13 14 15 11 H 0.000000 12 H 2.585691 0.000000 13 H 2.895837 4.212001 0.000000 14 H 1.745332 2.505569 2.344681 0.000000 15 C 5.751549 4.233822 4.986685 4.986426 0.000000 16 C 3.893715 2.706010 3.331919 2.803009 2.260650 17 C 4.278910 3.752589 2.803200 3.331316 2.260685 18 H 6.739605 5.126829 5.816711 5.816400 1.100956 19 H 3.751289 2.641339 3.424227 2.332322 3.210881 20 H 4.491607 4.480591 2.332610 3.423501 3.210833 21 H 5.968609 4.374506 5.502988 5.502824 1.097357 22 O 5.423660 4.561465 4.027097 4.648154 1.424124 23 O 4.917283 3.093122 4.648563 4.026918 1.424162 16 17 18 19 20 16 C 0.000000 17 C 1.382824 0.000000 18 H 3.016339 3.016443 0.000000 19 H 1.080314 2.207374 3.795676 0.000000 20 H 2.207280 1.080326 3.795644 2.679447 0.000000 21 H 2.993571 2.993559 1.801534 3.987671 3.987653 22 O 2.260471 1.389505 2.073866 3.250023 2.098178 23 O 1.389435 2.260483 2.073897 2.098175 3.249954 21 22 23 21 H 0.000000 22 O 2.071226 0.000000 23 O 2.071209 2.299012 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 -0.794062 -0.705659 1.471866 2 6 0 -0.793765 0.705022 1.472151 3 6 0 -1.089651 1.366074 0.293229 4 6 0 -2.082860 0.779163 -0.688318 5 6 0 -2.082996 -0.778491 -0.688800 6 6 0 -1.090305 -1.366177 0.292774 7 1 0 -0.349316 -1.246352 2.302993 8 1 0 -0.348795 1.245208 2.303484 9 1 0 -0.950413 2.444201 0.243734 10 1 0 -3.083314 1.139210 -0.414799 11 1 0 -3.083647 -1.138515 -0.415950 12 1 0 -0.951346 -2.444317 0.242812 13 1 0 -1.898569 1.172962 -1.696004 14 1 0 -1.898368 -1.171719 -1.696651 15 6 0 2.504601 -0.000110 0.329586 16 6 0 0.751439 -0.691320 -0.919089 17 6 0 0.751354 0.691504 -0.918810 18 1 0 3.547502 -0.000145 -0.023206 19 1 0 0.427785 -1.339569 -1.720400 20 1 0 0.427935 1.339878 -1.720131 21 1 0 2.478148 -0.000251 1.426623 22 8 0 1.827571 1.149467 -0.168643 23 8 0 1.827412 -1.149545 -0.168861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302978 1.0030271 0.9351069 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 649.0417152481 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000098 0.002144 0.000038 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) = -500.508087139 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 -0.000110547 -0.000054147 -0.000080900 2 6 -0.000110251 0.000057679 -0.000090566 3 6 -0.000052302 0.000017649 0.000077958 4 6 0.000058184 -0.000066671 -0.000030645 5 6 0.000049611 0.000067804 -0.000029674 6 6 -0.000042313 -0.000021497 0.000066007 7 1 -0.000003079 -0.000016718 -0.000018908 8 1 -0.000001674 0.000016572 -0.000019239 9 1 0.000006762 -0.000012594 -0.000037515 10 1 0.000039394 -0.000016331 0.000013253 11 1 0.000040238 0.000016293 0.000012710 12 1 0.000003115 0.000011785 -0.000035153 13 1 -0.000023530 -0.000013220 0.000011456 14 1 -0.000023333 0.000013247 0.000011885 15 6 0.000043602 -0.000003507 0.000297954 16 6 0.000062164 0.000168009 -0.000042187 17 6 0.000087215 -0.000167659 -0.000057233 18 1 -0.000000211 -0.000000335 -0.000163896 19 1 -0.000036956 -0.000071495 0.000089538 20 1 -0.000041064 0.000072396 0.000093833 21 1 0.000159422 0.000000213 -0.000342780 22 8 -0.000060334 -0.000145151 0.000137650 23 8 -0.000044114 0.000147676 0.000136450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342780 RMS 0.000088257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338817 RMS 0.000067799 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 --- -0.03895 0.00021 0.00089 0.00188 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02274 Eigenvalues --- 0.02363 0.02510 0.02790 0.03171 0.03469 Eigenvalues --- 0.03552 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05133 0.05421 0.07103 0.07153 0.07366 Eigenvalues --- 0.07440 0.07817 0.08406 0.09130 0.09427 Eigenvalues --- 0.09470 0.09963 0.10476 0.10872 0.11675 Eigenvalues --- 0.11714 0.12622 0.14481 0.18546 0.18950 Eigenvalues --- 0.23496 0.25299 0.25725 0.26023 0.28473 Eigenvalues --- 0.29675 0.29868 0.30246 0.31297 0.31679 Eigenvalues --- 0.31949 0.32523 0.33679 0.35082 0.35086 Eigenvalues --- 0.35789 0.35865 0.37404 0.38577 0.38922 Eigenvalues --- 0.41340 0.41587 0.43667 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 0.56239 0.56236 -0.17311 0.17303 0.15183 D82 R21 D5 D11 D17 1 -0.15181 -0.12493 0.11787 -0.11784 0.11211 RFO step: Lambda0=1.519205809D-07 Lambda=-1.31414485D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03599910 RMS(Int)= 0.00144276 Iteration 2 RMS(Cart)= 0.00173943 RMS(Int)= 0.00040160 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00040160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66580 0.00005 0.00000 -0.00017 -0.00030 2.66550 R2 2.61459 -0.00013 0.00000 0.00030 0.00024 2.61483 R3 2.05357 -0.00001 0.00000 -0.00031 -0.00031 2.05325 R4 2.61466 -0.00013 0.00000 -0.00029 -0.00035 2.61430 R5 2.05356 -0.00001 0.00000 -0.00027 -0.00027 2.05329 R6 2.86240 -0.00005 0.00000 -0.00033 -0.00024 2.86216 R7 2.05641 -0.00001 0.00000 0.00006 0.00006 2.05647 R8 4.35597 0.00004 0.00000 0.00248 0.00245 4.35841 R9 2.94354 -0.00010 0.00000 -0.00079 -0.00055 2.94299 R10 2.07471 -0.00004 0.00000 -0.00014 -0.00014 2.07456 R11 2.07394 -0.00002 0.00000 0.00010 0.00010 2.07404 R12 2.86236 -0.00004 0.00000 0.00007 0.00017 2.86252 R13 2.07472 -0.00004 0.00000 -0.00023 -0.00023 2.07449 R14 2.07395 -0.00002 0.00000 0.00003 0.00003 2.07398 R15 2.05641 -0.00001 0.00000 0.00009 0.00009 2.05650 R16 4.35706 0.00003 0.00000 -0.00796 -0.00798 4.34908 R17 2.08051 0.00006 0.00000 0.00366 0.00366 2.08416 R18 2.07370 -0.00034 0.00000 -0.00222 -0.00222 2.07148 R19 2.69120 -0.00009 0.00000 -0.00200 -0.00208 2.68913 R20 2.69128 -0.00009 0.00000 -0.00273 -0.00279 2.68849 R21 2.61316 -0.00007 0.00000 -0.00003 -0.00005 2.61311 R22 2.04150 -0.00001 0.00000 0.00062 0.00062 2.04212 R23 2.62565 0.00005 0.00000 0.00056 0.00060 2.62626 R24 2.04152 -0.00001 0.00000 0.00039 0.00039 2.04191 R25 2.62578 0.00005 0.00000 -0.00074 -0.00073 2.62506 A1 2.06873 0.00000 0.00000 -0.00049 -0.00043 2.06831 A2 2.09130 0.00002 0.00000 0.00051 0.00047 2.09176 A3 2.09656 -0.00003 0.00000 0.00054 0.00051 2.09707 A4 2.06866 0.00000 0.00000 0.00018 0.00024 2.06891 A5 2.09131 0.00002 0.00000 0.00034 0.00029 2.09161 A6 2.09659 -0.00003 0.00000 0.00024 0.00020 2.09680 A7 2.10278 -0.00002 0.00000 0.00121 0.00118 2.10395 A8 2.07686 0.00002 0.00000 0.00018 0.00010 2.07696 A9 1.70864 0.00007 0.00000 -0.00355 -0.00345 1.70519 A10 2.02451 0.00000 0.00000 -0.00067 -0.00055 2.02396 A11 1.64043 -0.00006 0.00000 0.00060 0.00046 1.64089 A12 1.73536 -0.00001 0.00000 0.00138 0.00140 1.73677 A13 1.96896 0.00002 0.00000 0.00000 -0.00004 1.96893 A14 1.88494 -0.00002 0.00000 0.00026 0.00027 1.88522 A15 1.92394 0.00002 0.00000 -0.00020 -0.00019 1.92375 A16 1.90492 0.00000 0.00000 0.00017 0.00016 1.90508 A17 1.93751 -0.00001 0.00000 0.00004 0.00008 1.93759 A18 1.83806 0.00000 0.00000 -0.00028 -0.00028 1.83778 A19 1.96897 0.00001 0.00000 0.00000 -0.00004 1.96893 A20 1.90490 0.00000 0.00000 0.00035 0.00033 1.90524 A21 1.93753 -0.00001 0.00000 -0.00013 -0.00010 1.93743 A22 1.88499 -0.00002 0.00000 -0.00019 -0.00018 1.88481 A23 1.92393 0.00002 0.00000 -0.00010 -0.00009 1.92384 A24 1.83802 0.00000 0.00000 0.00009 0.00008 1.83811 A25 2.10291 -0.00002 0.00000 -0.00012 -0.00015 2.10276 A26 2.07689 0.00002 0.00000 -0.00014 -0.00023 2.07667 A27 1.70839 0.00007 0.00000 -0.00109 -0.00099 1.70740 A28 2.02454 0.00000 0.00000 -0.00098 -0.00087 2.02368 A29 1.64019 -0.00006 0.00000 0.00290 0.00276 1.64295 A30 1.73539 0.00000 0.00000 0.00123 0.00125 1.73665 A31 1.92110 -0.00001 0.00000 -0.00089 -0.00093 1.92018 A32 1.91585 -0.00001 0.00000 0.00176 0.00227 1.91812 A33 1.91585 -0.00001 0.00000 0.00178 0.00230 1.91815 A34 1.91600 0.00007 0.00000 -0.00199 -0.00142 1.91458 A35 1.91593 0.00007 0.00000 -0.00128 -0.00071 1.91522 A36 1.87864 -0.00012 0.00000 0.00065 -0.00152 1.87712 A37 1.86768 0.00000 0.00000 0.00140 0.00141 1.86909 A38 1.54571 -0.00014 0.00000 0.00031 0.00022 1.54592 A39 1.81136 0.00019 0.00000 -0.00516 -0.00473 1.80663 A40 2.21453 0.00008 0.00000 -0.00007 0.00013 2.21466 A41 1.90681 -0.00006 0.00000 -0.00097 -0.00168 1.90514 A42 2.02040 -0.00004 0.00000 0.00284 0.00321 2.02362 A43 1.86795 0.00000 0.00000 -0.00122 -0.00120 1.86675 A44 1.54607 -0.00014 0.00000 -0.00330 -0.00339 1.54268 A45 1.81138 0.00019 0.00000 -0.00539 -0.00496 1.80642 A46 2.21434 0.00008 0.00000 0.00181 0.00199 2.21633 A47 1.90673 -0.00006 0.00000 -0.00011 -0.00084 1.90588 A48 2.02030 -0.00004 0.00000 0.00388 0.00425 2.02455 A49 1.86611 0.00012 0.00000 0.00203 -0.00078 1.86533 A50 1.86610 0.00012 0.00000 0.00215 -0.00058 1.86552 D1 -0.00008 0.00000 0.00000 0.00083 0.00083 0.00075 D2 -2.89627 0.00002 0.00000 -0.00263 -0.00258 -2.89885 D3 2.89619 -0.00002 0.00000 0.00346 0.00342 2.89960 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.58777 -0.00001 0.00000 -0.00092 -0.00093 -0.58869 D6 2.98641 0.00000 0.00000 0.00255 0.00250 2.98891 D7 1.14651 -0.00004 0.00000 0.00181 0.00170 1.14820 D8 2.79991 0.00001 0.00000 -0.00354 -0.00351 2.79640 D9 0.09090 0.00001 0.00000 -0.00007 -0.00008 0.09082 D10 -1.74900 -0.00003 0.00000 -0.00082 -0.00089 -1.74989 D11 0.58810 0.00000 0.00000 -0.00236 -0.00235 0.58574 D12 -2.98660 0.00000 0.00000 -0.00066 -0.00061 -2.98721 D13 -1.14659 0.00004 0.00000 -0.00116 -0.00104 -1.14762 D14 -2.79967 -0.00001 0.00000 0.00112 0.00109 -2.79858 D15 -0.09118 -0.00001 0.00000 0.00282 0.00283 -0.08835 D16 1.74883 0.00003 0.00000 0.00233 0.00240 1.75124 D17 -0.55736 -0.00001 0.00000 0.00403 0.00405 -0.55331 D18 1.54949 -0.00002 0.00000 0.00442 0.00442 1.55391 D19 -2.73418 -0.00001 0.00000 0.00413 0.00413 -2.73005 D20 3.00494 -0.00001 0.00000 0.00219 0.00222 3.00716 D21 -1.17139 -0.00002 0.00000 0.00258 0.00259 -1.16881 D22 0.82812 -0.00002 0.00000 0.00229 0.00230 0.83042 D23 1.21569 0.00003 0.00000 0.00045 0.00050 1.21620 D24 -2.96064 0.00002 0.00000 0.00085 0.00087 -2.95977 D25 -0.96113 0.00002 0.00000 0.00055 0.00058 -0.96055 D26 0.99230 -0.00003 0.00000 0.00261 0.00248 0.99478 D27 -3.05115 0.00000 0.00000 0.00305 0.00311 -3.04804 D28 -1.02311 -0.00005 0.00000 0.00570 0.00617 -1.01694 D29 -1.12888 -0.00001 0.00000 0.00184 0.00175 -1.12713 D30 1.11085 0.00003 0.00000 0.00229 0.00238 1.11323 D31 3.13889 -0.00003 0.00000 0.00494 0.00545 -3.13885 D32 3.10892 0.00000 0.00000 0.00218 0.00199 3.11090 D33 -0.93453 0.00004 0.00000 0.00262 0.00261 -0.93192 D34 1.09350 -0.00002 0.00000 0.00527 0.00568 1.09919 D35 0.00041 0.00000 0.00000 -0.00402 -0.00402 -0.00361 D36 2.09585 -0.00002 0.00000 -0.00403 -0.00404 2.09181 D37 -2.16899 -0.00002 0.00000 -0.00379 -0.00380 -2.17279 D38 -2.09500 0.00002 0.00000 -0.00447 -0.00445 -2.09945 D39 0.00045 0.00000 0.00000 -0.00447 -0.00447 -0.00402 D40 2.01879 0.00000 0.00000 -0.00424 -0.00423 2.01456 D41 2.16980 0.00002 0.00000 -0.00426 -0.00425 2.16555 D42 -2.01794 0.00000 0.00000 -0.00426 -0.00427 -2.02221 D43 0.00040 0.00000 0.00000 -0.00402 -0.00402 -0.00362 D44 0.55667 0.00001 0.00000 0.00279 0.00277 0.55944 D45 -3.00512 0.00001 0.00000 -0.00039 -0.00042 -3.00554 D46 -1.21596 -0.00003 0.00000 0.00231 0.00226 -1.21370 D47 -1.55019 0.00002 0.00000 0.00249 0.00249 -1.54770 D48 1.17120 0.00002 0.00000 -0.00069 -0.00069 1.17051 D49 2.96037 -0.00002 0.00000 0.00201 0.00199 2.96235 D50 2.73351 0.00001 0.00000 0.00254 0.00254 2.73605 D51 -0.82829 0.00002 0.00000 -0.00064 -0.00065 -0.82893 D52 0.96088 -0.00002 0.00000 0.00206 0.00203 0.96291 D53 -0.99258 0.00003 0.00000 0.00021 0.00034 -0.99225 D54 3.05085 0.00000 0.00000 -0.00012 -0.00018 3.05068 D55 1.02280 0.00005 0.00000 -0.00266 -0.00312 1.01969 D56 1.12864 0.00001 0.00000 0.00050 0.00059 1.12923 D57 -1.11111 -0.00003 0.00000 0.00017 0.00007 -1.11103 D58 -3.13916 0.00003 0.00000 -0.00237 -0.00287 3.14116 D59 -3.10917 0.00000 0.00000 0.00034 0.00052 -3.10865 D60 0.93426 -0.00004 0.00000 0.00001 0.00001 0.93427 D61 -1.09379 0.00002 0.00000 -0.00253 -0.00293 -1.09672 D62 2.10995 -0.00018 0.00000 -0.12096 -0.12127 1.98868 D63 -2.05933 -0.00015 0.00000 -0.12222 -0.12188 -2.18121 D64 0.02540 -0.00010 0.00000 -0.12450 -0.12443 -0.09903 D65 -2.10979 0.00017 0.00000 0.11931 0.11962 -1.99017 D66 2.05954 0.00015 0.00000 0.12009 0.11975 2.17929 D67 -0.02523 0.00009 0.00000 0.12283 0.12276 0.09752 D68 0.00017 0.00000 0.00000 -0.00165 -0.00165 -0.00148 D69 -1.76930 0.00015 0.00000 0.00292 0.00294 -1.76636 D70 1.95091 0.00019 0.00000 -0.00855 -0.00838 1.94253 D71 1.76901 -0.00014 0.00000 -0.00012 -0.00014 1.76888 D72 -0.00046 0.00000 0.00000 0.00446 0.00445 0.00400 D73 -2.56343 0.00005 0.00000 -0.00702 -0.00687 -2.57030 D74 -1.95045 -0.00019 0.00000 0.00409 0.00391 -1.94654 D75 2.56326 -0.00005 0.00000 0.00867 0.00851 2.57177 D76 0.00029 0.00000 0.00000 -0.00281 -0.00282 -0.00253 D77 -1.97188 -0.00012 0.00000 -0.07375 -0.07363 -2.04552 D78 0.01561 -0.00006 0.00000 -0.07510 -0.07504 -0.05944 D79 2.65068 -0.00005 0.00000 -0.07230 -0.07240 2.57828 D80 1.97172 0.00013 0.00000 0.07546 0.07534 2.04705 D81 -0.01606 0.00006 0.00000 0.07955 0.07948 0.06342 D82 -2.65045 0.00005 0.00000 0.07007 0.07014 -2.58031 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.275582 0.001800 NO RMS Displacement 0.035902 0.001200 NO Predicted change in Energy=-7.374039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753510 -0.705028 1.522910 2 6 0 -0.754836 0.705492 1.523421 3 6 0 -1.091995 1.366556 0.355862 4 6 0 -2.115393 0.778865 -0.593481 5 6 0 -2.115559 -0.778496 -0.592497 6 6 0 -1.088727 -1.365282 0.354003 7 1 0 -0.282644 -1.245670 2.339335 8 1 0 -0.284936 1.246292 2.340326 9 1 0 -0.956297 2.444963 0.302111 10 1 0 -3.106796 1.139346 -0.289564 11 1 0 -3.105714 -1.138530 -0.284167 12 1 0 -0.952535 -2.443620 0.299804 13 1 0 -1.962522 1.171809 -1.606797 14 1 0 -1.966433 -1.172576 -1.605896 15 6 0 2.550259 -0.001832 0.200839 16 6 0 0.709861 -0.690970 -0.913667 17 6 0 0.711764 0.691824 -0.913210 18 1 0 3.532063 -0.001444 -0.301584 19 1 0 0.360728 -1.338928 -1.704895 20 1 0 0.361734 1.342644 -1.701539 21 1 0 2.685416 -0.002935 1.288655 22 8 0 1.806255 1.146895 -0.188880 23 8 0 1.805713 -1.148760 -0.191893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410521 0.000000 3 C 2.401673 1.383429 0.000000 4 C 2.921605 2.517493 1.514588 0.000000 5 C 2.517046 2.920769 2.558968 1.557361 0.000000 6 C 1.383708 2.401484 2.731841 2.559128 1.514782 7 H 1.086535 2.166960 3.378305 4.007384 3.489050 8 H 2.166883 1.086556 2.145671 3.489453 4.006544 9 H 3.384364 2.134935 1.088239 2.218439 3.540466 10 H 3.496388 3.001143 2.127821 1.097812 2.180008 11 H 2.997718 3.492051 3.277218 2.180095 1.097770 12 H 2.135017 3.384262 3.813140 3.540424 2.218437 13 H 3.844385 3.387362 2.155870 1.097535 2.203613 14 H 3.388098 3.845482 3.325708 2.203474 1.097504 15 C 3.627292 3.629488 3.893910 4.796743 4.796087 16 C 2.842280 3.167781 3.015262 3.200781 2.844962 17 C 3.167476 2.843989 2.306372 2.846510 3.202882 18 H 4.710620 4.712526 4.866782 5.708577 5.708246 19 H 3.473051 3.980723 3.698212 3.442596 2.771915 20 H 3.979171 3.471752 2.519286 2.771607 3.444734 21 H 3.517673 3.520272 4.124856 5.215498 5.214363 22 O 3.593361 3.112234 2.957169 3.959606 4.387557 23 O 3.112405 3.596799 3.876024 4.387720 3.959034 6 7 8 9 10 6 C 0.000000 7 H 2.146071 0.000000 8 H 3.378147 2.491963 0.000000 9 H 3.812899 4.269059 2.458019 0.000000 10 H 3.280235 4.535994 3.858841 2.584446 0.000000 11 H 2.127655 3.855382 4.531239 4.219614 2.277883 12 H 1.088255 2.458358 4.269059 4.888585 4.222066 13 H 3.323414 4.923226 4.289478 2.505463 1.745141 14 H 2.156086 4.290144 4.924533 4.212773 2.894502 15 C 3.889046 3.761069 3.764777 4.277031 5.791809 16 C 2.301434 3.445980 3.915491 3.753435 4.278601 17 C 3.013185 3.914305 3.447657 2.707938 3.894946 18 H 4.862258 4.803597 4.806871 5.147303 6.736170 19 H 2.518070 4.096148 4.843971 4.481123 4.490961 20 H 3.696208 4.841825 4.094403 2.639494 3.750427 21 H 4.119917 3.384923 3.389626 4.497504 6.111079 22 O 3.871263 4.059525 3.283267 3.091561 4.914088 23 O 2.953416 3.282947 4.064384 4.559340 5.420121 11 12 13 14 15 11 H 0.000000 12 H 2.584659 0.000000 13 H 2.897223 4.210288 0.000000 14 H 1.745304 2.505042 2.344388 0.000000 15 C 5.789417 4.271029 5.001018 5.003543 0.000000 16 C 3.892967 2.703304 3.330467 2.806007 2.259226 17 C 4.280074 3.751307 2.804150 3.335947 2.258834 18 H 6.734490 5.141742 5.768065 5.771156 1.102891 19 H 3.751646 2.638906 3.422121 2.335199 3.195887 20 H 4.493147 4.479785 2.332452 3.428680 3.196295 21 H 6.107416 4.491042 5.600624 5.602337 1.096180 22 O 5.418458 4.554287 4.026759 4.649845 1.423024 23 O 4.912304 3.086480 4.646137 4.028530 1.422685 16 17 18 19 20 16 C 0.000000 17 C 1.382796 0.000000 18 H 2.968992 2.967961 0.000000 19 H 1.080641 2.207701 3.716922 0.000000 20 H 2.208512 1.080532 3.717181 2.681574 0.000000 21 H 3.037504 3.037466 1.801575 4.018755 4.018873 22 O 2.259456 1.389120 2.076005 3.250717 2.100737 23 O 1.389755 2.259375 2.075729 2.100790 3.251339 21 22 23 21 H 0.000000 22 O 2.068367 0.000000 23 O 2.068529 2.295657 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 -0.807741 -0.702618 1.471978 2 6 0 -0.810219 0.707899 1.469581 3 6 0 -1.100095 1.366341 0.287929 4 6 0 -2.083522 0.775857 -0.701100 5 6 0 -2.082475 -0.781498 -0.696973 6 6 0 -1.094559 -1.365491 0.291731 7 1 0 -0.370070 -1.241218 2.307989 8 1 0 -0.374402 1.250738 2.303843 9 1 0 -0.963187 2.444759 0.237565 10 1 0 -3.086764 1.136065 -0.438527 11 1 0 -3.084073 -1.141795 -0.428482 12 1 0 -0.955407 -2.443814 0.245304 13 1 0 -1.889838 1.166920 -1.708146 14 1 0 -1.891898 -1.177461 -1.702661 15 6 0 2.546549 0.000872 0.284085 16 6 0 0.753606 -0.692111 -0.903026 17 6 0 0.754378 0.690683 -0.905290 18 1 0 3.547994 0.001129 -0.177951 19 1 0 0.437497 -1.341949 -1.706500 20 1 0 0.436211 1.339624 -1.708531 21 1 0 2.637306 0.002052 1.376501 22 8 0 1.818106 1.148162 -0.137925 23 8 0 1.819531 -1.147494 -0.136312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396786 0.9984319 0.9294189 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 648.7250787729 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000937 0.000568 -0.000356 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.508207139 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080319 -0.000166172 -0.000155097 2 6 -0.000098005 0.000138498 -0.000068419 3 6 0.000049703 0.000058619 0.000062847 4 6 0.000140144 -0.000066706 -0.000053147 5 6 0.000217013 0.000054684 -0.000059881 6 6 -0.000043425 -0.000023222 0.000161246 7 1 0.000123722 0.000004100 -0.000056194 8 1 0.000110680 -0.000001838 -0.000052808 9 1 0.000009569 -0.000006287 0.000009213 10 1 0.000003652 0.000023536 0.000028723 11 1 -0.000004499 -0.000022375 0.000031352 12 1 0.000044659 0.000013890 -0.000013139 13 1 0.000008584 -0.000017210 0.000003817 14 1 0.000007447 0.000016361 0.000000098 15 6 0.000063952 0.000045441 0.000148925 16 6 0.000021261 -0.000042400 -0.000582824 17 6 -0.000231443 0.000037449 -0.000463847 18 1 -0.000164936 0.000007225 -0.000268914 19 1 -0.000180546 0.000019578 0.000080948 20 1 -0.000144068 -0.000029388 0.000044711 21 1 -0.000062262 -0.000005931 -0.000207529 22 8 0.000195268 0.000385466 0.000700921 23 8 0.000013846 -0.000423320 0.000708999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708999 RMS 0.000188830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417792 RMS 0.000092741 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 --- -0.03895 -0.00008 0.00023 0.00189 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02362 0.02510 0.02790 0.03172 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05133 0.05421 0.07104 0.07153 0.07366 Eigenvalues --- 0.07439 0.07815 0.08406 0.09129 0.09409 Eigenvalues --- 0.09463 0.09952 0.10476 0.10868 0.11676 Eigenvalues --- 0.11717 0.12608 0.14480 0.18536 0.18940 Eigenvalues --- 0.23391 0.25297 0.25725 0.25910 0.28472 Eigenvalues --- 0.29586 0.29775 0.30245 0.31295 0.31678 Eigenvalues --- 0.31913 0.32521 0.33677 0.35082 0.35086 Eigenvalues --- 0.35789 0.35865 0.37337 0.38576 0.38909 Eigenvalues --- 0.41338 0.41534 0.43665 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D79 1 -0.56236 -0.56223 -0.17344 0.17340 -0.15169 D82 R21 D11 D5 D17 1 0.15150 0.12473 0.11791 -0.11787 -0.11218 RFO step: Lambda0=3.907776880D-13 Lambda=-4.23290479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06010992 RMS(Int)= 0.03421684 Iteration 2 RMS(Cart)= 0.04630607 RMS(Int)= 0.00479915 Iteration 3 RMS(Cart)= 0.00297745 RMS(Int)= 0.00401055 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00401055 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00401055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66550 0.00016 0.00000 -0.00030 -0.00128 2.66422 R2 2.61483 -0.00016 0.00000 -0.00394 -0.00439 2.61044 R3 2.05325 0.00001 0.00000 -0.00062 -0.00062 2.05263 R4 2.61430 -0.00010 0.00000 0.00156 0.00108 2.61538 R5 2.05329 0.00001 0.00000 -0.00104 -0.00104 2.05226 R6 2.86216 -0.00007 0.00000 0.00100 0.00193 2.86409 R7 2.05647 -0.00001 0.00000 0.00033 0.00033 2.05680 R8 4.35841 -0.00025 0.00000 -0.06584 -0.06617 4.29224 R9 2.94299 0.00002 0.00000 -0.00055 0.00180 2.94479 R10 2.07456 0.00001 0.00000 -0.00026 -0.00026 2.07430 R11 2.07404 -0.00001 0.00000 0.00003 0.00003 2.07407 R12 2.86252 -0.00010 0.00000 -0.00267 -0.00178 2.86074 R13 2.07449 0.00002 0.00000 0.00059 0.00059 2.07508 R14 2.07398 0.00000 0.00000 0.00044 0.00044 2.07442 R15 2.05650 -0.00001 0.00000 -0.00002 -0.00002 2.05648 R16 4.34908 -0.00025 0.00000 0.02623 0.02576 4.37484 R17 2.08416 -0.00002 0.00000 0.01001 0.01001 2.09418 R18 2.07148 -0.00021 0.00000 -0.00714 -0.00714 2.06434 R19 2.68913 0.00005 0.00000 -0.00832 -0.00864 2.68048 R20 2.68849 0.00011 0.00000 -0.00140 -0.00251 2.68598 R21 2.61311 0.00016 0.00000 0.00122 0.00074 2.61384 R22 2.04212 -0.00001 0.00000 0.00029 0.00029 2.04241 R23 2.62626 0.00031 0.00000 0.00036 0.00015 2.62641 R24 2.04191 0.00000 0.00000 0.00236 0.00236 2.04427 R25 2.62506 0.00042 0.00000 0.01253 0.01331 2.63837 A1 2.06831 0.00002 0.00000 0.00272 0.00338 2.07169 A2 2.09176 0.00000 0.00000 -0.00118 -0.00161 2.09015 A3 2.09707 -0.00003 0.00000 -0.00107 -0.00139 2.09569 A4 2.06891 0.00000 0.00000 -0.00306 -0.00244 2.06647 A5 2.09161 0.00001 0.00000 0.00036 -0.00005 2.09156 A6 2.09680 -0.00003 0.00000 0.00125 0.00095 2.09774 A7 2.10395 -0.00001 0.00000 -0.00192 -0.00238 2.10157 A8 2.07696 0.00000 0.00000 -0.00227 -0.00299 2.07397 A9 1.70519 -0.00004 0.00000 -0.00075 0.00011 1.70530 A10 2.02396 0.00003 0.00000 -0.00207 -0.00097 2.02299 A11 1.64089 -0.00004 0.00000 0.01525 0.01400 1.65489 A12 1.73677 0.00001 0.00000 0.00070 0.00097 1.73774 A13 1.96893 0.00002 0.00000 -0.00030 -0.00065 1.96828 A14 1.88522 -0.00003 0.00000 -0.00065 -0.00056 1.88466 A15 1.92375 0.00000 0.00000 -0.00104 -0.00092 1.92282 A16 1.90508 0.00000 0.00000 0.00163 0.00155 1.90663 A17 1.93759 0.00000 0.00000 -0.00086 -0.00058 1.93700 A18 1.83778 0.00001 0.00000 0.00139 0.00134 1.83911 A19 1.96893 0.00003 0.00000 -0.00004 -0.00046 1.96846 A20 1.90524 -0.00001 0.00000 -0.00015 -0.00020 1.90503 A21 1.93743 -0.00001 0.00000 0.00060 0.00089 1.93832 A22 1.88481 -0.00004 0.00000 0.00224 0.00238 1.88719 A23 1.92384 0.00000 0.00000 -0.00117 -0.00105 1.92279 A24 1.83811 0.00001 0.00000 -0.00150 -0.00157 1.83654 A25 2.10276 0.00000 0.00000 0.00837 0.00784 2.11060 A26 2.07667 0.00000 0.00000 0.00096 0.00008 2.07674 A27 1.70740 -0.00003 0.00000 -0.02190 -0.02103 1.68637 A28 2.02368 0.00003 0.00000 0.00130 0.00240 2.02608 A29 1.64295 -0.00004 0.00000 -0.00277 -0.00404 1.63891 A30 1.73665 -0.00001 0.00000 0.00027 0.00059 1.73724 A31 1.92018 0.00018 0.00000 0.00632 0.00601 1.92618 A32 1.91812 -0.00014 0.00000 0.00578 0.01039 1.92852 A33 1.91815 -0.00014 0.00000 0.00560 0.01027 1.92842 A34 1.91458 -0.00012 0.00000 -0.00270 0.00354 1.91813 A35 1.91522 -0.00012 0.00000 -0.00942 -0.00315 1.91208 A36 1.87712 0.00033 0.00000 -0.00591 -0.02803 1.84909 A37 1.86909 0.00000 0.00000 -0.01075 -0.01038 1.85871 A38 1.54592 -0.00001 0.00000 -0.01776 -0.01809 1.52784 A39 1.80663 -0.00020 0.00000 -0.03283 -0.02843 1.77820 A40 2.21466 -0.00001 0.00000 0.01228 0.01338 2.22804 A41 1.90514 0.00006 0.00000 -0.00048 -0.00835 1.89679 A42 2.02362 0.00005 0.00000 0.02243 0.02567 2.04929 A43 1.86675 0.00001 0.00000 0.01272 0.01283 1.87958 A44 1.54268 0.00000 0.00000 0.01361 0.01305 1.55574 A45 1.80642 -0.00017 0.00000 -0.02844 -0.02363 1.78279 A46 2.21633 -0.00002 0.00000 -0.00441 -0.00302 2.21331 A47 1.90588 0.00004 0.00000 -0.00864 -0.01548 1.89040 A48 2.02455 0.00006 0.00000 0.01302 0.01675 2.04130 A49 1.86533 -0.00023 0.00000 -0.01412 -0.04002 1.82531 A50 1.86552 -0.00022 0.00000 -0.01613 -0.04402 1.82150 D1 0.00075 -0.00001 0.00000 -0.00928 -0.00927 -0.00852 D2 -2.89885 0.00004 0.00000 -0.00278 -0.00240 -2.90125 D3 2.89960 -0.00005 0.00000 -0.00731 -0.00770 2.89191 D4 0.00000 0.00000 0.00000 -0.00081 -0.00083 -0.00083 D5 -0.58869 0.00008 0.00000 0.01924 0.01925 -0.56945 D6 2.98891 -0.00002 0.00000 -0.00844 -0.00892 2.97999 D7 1.14820 0.00002 0.00000 0.00438 0.00314 1.15135 D8 2.79640 0.00012 0.00000 0.01727 0.01770 2.81410 D9 0.09082 0.00002 0.00000 -0.01040 -0.01048 0.08034 D10 -1.74989 0.00005 0.00000 0.00242 0.00159 -1.74829 D11 0.58574 -0.00007 0.00000 0.00886 0.00891 0.59465 D12 -2.98721 0.00001 0.00000 -0.00799 -0.00752 -2.99473 D13 -1.14762 0.00000 0.00000 -0.00829 -0.00718 -1.15480 D14 -2.79858 -0.00011 0.00000 0.00222 0.00187 -2.79671 D15 -0.08835 -0.00003 0.00000 -0.01464 -0.01456 -0.10291 D16 1.75124 -0.00004 0.00000 -0.01493 -0.01422 1.73702 D17 -0.55331 0.00007 0.00000 -0.01998 -0.01975 -0.57305 D18 1.55391 0.00006 0.00000 -0.01857 -0.01859 1.53532 D19 -2.73005 0.00006 0.00000 -0.01783 -0.01779 -2.74785 D20 3.00716 -0.00001 0.00000 -0.00356 -0.00331 3.00385 D21 -1.16881 -0.00001 0.00000 -0.00216 -0.00215 -1.17096 D22 0.83042 -0.00002 0.00000 -0.00141 -0.00136 0.82906 D23 1.21620 0.00000 0.00000 -0.01183 -0.01145 1.20474 D24 -2.95977 -0.00001 0.00000 -0.01043 -0.01030 -2.97007 D25 -0.96055 -0.00001 0.00000 -0.00968 -0.00950 -0.97005 D26 0.99478 0.00000 0.00000 -0.00497 -0.00627 0.98851 D27 -3.04804 -0.00002 0.00000 -0.00206 -0.00170 -3.04974 D28 -1.01694 0.00002 0.00000 0.01234 0.01658 -1.00036 D29 -1.12713 0.00002 0.00000 -0.00596 -0.00674 -1.13387 D30 1.11323 0.00000 0.00000 -0.00305 -0.00216 1.11107 D31 -3.13885 0.00005 0.00000 0.01135 0.01611 -3.12273 D32 3.11090 -0.00001 0.00000 -0.00737 -0.00911 3.10179 D33 -0.93192 -0.00002 0.00000 -0.00446 -0.00454 -0.93646 D34 1.09919 0.00002 0.00000 0.00994 0.01374 1.11293 D35 -0.00361 0.00001 0.00000 0.02840 0.02837 0.02475 D36 2.09181 -0.00002 0.00000 0.03109 0.03093 2.12274 D37 -2.17279 -0.00001 0.00000 0.02952 0.02942 -2.14337 D38 -2.09945 0.00003 0.00000 0.02830 0.02842 -2.07103 D39 -0.00402 0.00000 0.00000 0.03099 0.03099 0.02696 D40 2.01456 0.00001 0.00000 0.02942 0.02947 2.04404 D41 2.16555 0.00002 0.00000 0.02614 0.02621 2.19177 D42 -2.02221 -0.00001 0.00000 0.02883 0.02878 -1.99343 D43 -0.00362 0.00000 0.00000 0.02726 0.02726 0.02365 D44 0.55944 -0.00007 0.00000 -0.02967 -0.02995 0.52949 D45 -3.00554 0.00002 0.00000 -0.00294 -0.00316 -3.00870 D46 -1.21370 -0.00001 0.00000 -0.00383 -0.00414 -1.21784 D47 -1.54770 -0.00006 0.00000 -0.03098 -0.03102 -1.57872 D48 1.17051 0.00003 0.00000 -0.00425 -0.00424 1.16627 D49 2.96235 0.00000 0.00000 -0.00514 -0.00522 2.95713 D50 2.73605 -0.00006 0.00000 -0.02982 -0.02992 2.70612 D51 -0.82893 0.00003 0.00000 -0.00309 -0.00314 -0.83207 D52 0.96291 0.00001 0.00000 -0.00397 -0.00412 0.95879 D53 -0.99225 0.00000 0.00000 -0.01495 -0.01368 -1.00593 D54 3.05068 0.00001 0.00000 -0.01918 -0.01938 3.03130 D55 1.01969 -0.00002 0.00000 -0.03479 -0.03934 0.98035 D56 1.12923 -0.00001 0.00000 -0.01067 -0.00984 1.11939 D57 -1.11103 0.00000 0.00000 -0.01489 -0.01553 -1.12657 D58 3.14116 -0.00003 0.00000 -0.03051 -0.03549 3.10567 D59 -3.10865 0.00001 0.00000 -0.00991 -0.00818 -3.11683 D60 0.93427 0.00002 0.00000 -0.01413 -0.01388 0.92039 D61 -1.09672 -0.00001 0.00000 -0.02975 -0.03384 -1.13056 D62 1.98868 -0.00017 0.00000 -0.37137 -0.37425 1.61444 D63 -2.18121 -0.00011 0.00000 -0.36157 -0.35770 -2.53891 D64 -0.09903 -0.00013 0.00000 -0.37789 -0.37569 -0.47472 D65 -1.99017 0.00019 0.00000 0.38580 0.38860 -1.60157 D66 2.17929 0.00013 0.00000 0.38041 0.37656 2.55586 D67 0.09752 0.00015 0.00000 0.39244 0.39013 0.48765 D68 -0.00148 0.00000 0.00000 0.01162 0.01163 0.01015 D69 -1.76636 -0.00001 0.00000 -0.01503 -0.01509 -1.78145 D70 1.94253 -0.00017 0.00000 -0.01899 -0.01658 1.92595 D71 1.76888 -0.00002 0.00000 -0.01526 -0.01512 1.75376 D72 0.00400 -0.00002 0.00000 -0.04191 -0.04183 -0.03783 D73 -2.57030 -0.00019 0.00000 -0.04587 -0.04332 -2.61362 D74 -1.94654 0.00020 0.00000 0.05514 0.05296 -1.89358 D75 2.57177 0.00019 0.00000 0.02849 0.02625 2.59802 D76 -0.00253 0.00003 0.00000 0.02453 0.02476 0.02223 D77 -2.04552 -0.00003 0.00000 -0.23138 -0.22773 -2.27325 D78 -0.05944 -0.00009 0.00000 -0.25975 -0.25599 -0.31542 D79 2.57828 0.00007 0.00000 -0.20064 -0.19889 2.37939 D80 2.04705 0.00000 0.00000 0.21817 0.21508 2.26213 D81 0.06342 0.00005 0.00000 0.22109 0.21785 0.28127 D82 -2.58031 -0.00007 0.00000 0.22297 0.22236 -2.35795 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.709213 0.001800 NO RMS Displacement 0.103161 0.001200 NO Predicted change in Energy=-4.645193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826516 -0.709609 1.538390 2 6 0 -0.816229 0.700196 1.538223 3 6 0 -1.106473 1.360453 0.357006 4 6 0 -2.109523 0.780129 -0.619823 5 6 0 -2.111188 -0.778162 -0.628278 6 6 0 -1.135016 -1.370869 0.365451 7 1 0 -0.382946 -1.251865 2.368478 8 1 0 -0.365912 1.237353 2.367733 9 1 0 -0.966392 2.438808 0.310405 10 1 0 -3.106557 1.141411 -0.336471 11 1 0 -3.117150 -1.138689 -0.375600 12 1 0 -0.997474 -2.449257 0.316106 13 1 0 -1.931058 1.178416 -1.626866 14 1 0 -1.909820 -1.167345 -1.634764 15 6 0 2.609449 0.010656 0.132907 16 6 0 0.731844 -0.691326 -0.823073 17 6 0 0.716413 0.691774 -0.821556 18 1 0 3.396311 0.005936 -0.647421 19 1 0 0.411877 -1.354371 -1.614345 20 1 0 0.408361 1.337480 -1.632983 21 1 0 3.060715 0.013991 1.127736 22 8 0 1.766441 1.141303 -0.018665 23 8 0 1.766742 -1.125796 -0.003396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409843 0.000000 3 C 2.399834 1.384000 0.000000 4 C 2.919471 2.517174 1.515612 0.000000 5 C 2.519828 2.925096 2.560061 1.558315 0.000000 6 C 1.381384 2.401318 2.731484 2.558754 1.513840 7 H 1.086205 2.165087 3.375458 4.004998 3.491670 8 H 2.165786 1.086007 2.146302 3.489230 4.010533 9 H 3.382313 2.133742 1.088413 2.218848 3.541268 10 H 3.484246 2.992449 2.128198 1.097675 2.181897 11 H 3.015704 3.512614 3.290174 2.181014 1.098083 12 H 2.132974 3.383116 3.811488 3.541405 2.219184 13 H 3.847531 3.389591 2.156113 1.097550 2.204046 14 H 3.384077 3.840769 3.316968 2.205140 1.097737 15 C 3.781537 3.766385 3.959830 4.840185 4.846241 16 C 2.829369 3.147791 2.996965 3.206222 2.851020 17 C 3.148626 2.813827 2.271356 2.834505 3.192710 18 H 4.808538 4.796304 4.808187 5.560068 5.563068 19 H 3.448054 3.958305 3.682646 3.450018 2.769513 20 H 3.971536 3.458656 2.501061 2.770718 3.439986 21 H 3.975273 3.958544 4.446622 5.511107 5.519028 22 O 3.545944 3.047731 2.905649 3.938901 4.369437 23 O 3.045538 3.518889 3.816633 4.363251 3.943306 6 7 8 9 10 6 C 0.000000 7 H 2.142869 0.000000 8 H 3.376904 2.489276 0.000000 9 H 3.813804 4.265810 2.456963 0.000000 10 H 3.269744 4.523558 3.851372 2.584956 0.000000 11 H 2.128831 3.875390 4.554204 4.230230 2.280461 12 H 1.088243 2.454307 4.266045 4.888167 4.215090 13 H 3.331946 4.926021 4.290685 2.504434 1.745934 14 H 2.154671 4.285375 4.917948 4.204531 2.906561 15 C 3.997963 3.942863 3.918164 4.325976 5.845653 16 C 2.315067 3.426800 3.886659 3.737180 4.281242 17 C 3.015174 3.893924 3.411840 2.676807 3.879766 18 H 4.842977 4.996048 4.976130 5.086204 6.608577 19 H 2.512517 4.062651 4.814451 4.471297 4.499030 20 H 3.702824 4.831414 4.076182 2.622904 3.751538 21 H 4.483645 3.873065 3.843953 4.771305 6.438185 22 O 3.857072 4.005692 3.201727 3.043055 4.883351 23 O 2.935354 3.203566 3.969250 4.502765 5.385184 11 12 13 14 15 11 H 0.000000 12 H 2.586324 0.000000 13 H 2.888158 4.219801 0.000000 14 H 1.744695 2.506306 2.345870 0.000000 15 C 5.862893 4.369740 5.007661 4.993610 0.000000 16 C 3.900657 2.716356 3.351576 2.804252 2.220828 17 C 4.271496 3.754698 2.809706 3.318845 2.226771 18 H 6.618854 5.124618 5.542101 5.523266 1.108190 19 H 3.746337 2.629009 3.450291 2.329308 3.121780 20 H 4.487946 4.484941 2.344829 3.412934 3.118271 21 H 6.461789 4.816143 5.819065 5.808028 1.092400 22 O 5.401411 4.543503 4.032269 4.632120 1.418449 23 O 4.898071 3.081318 4.649599 4.022461 1.421358 16 17 18 19 20 16 C 0.000000 17 C 1.383187 0.000000 18 H 2.759785 2.771741 0.000000 19 H 1.080796 2.215393 3.419390 0.000000 20 H 2.208314 1.081779 3.416458 2.691918 0.000000 21 H 3.118777 3.123281 1.806619 4.050651 4.050700 22 O 2.252997 1.396163 2.083475 3.257212 2.118700 23 O 1.389837 2.253028 2.085925 2.117324 3.250920 21 22 23 21 H 0.000000 22 O 2.064028 0.000000 23 O 2.062267 2.267151 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 -0.844947 -0.725223 1.453306 2 6 0 -0.826212 0.684365 1.472457 3 6 0 -1.086188 1.362209 0.294155 4 6 0 -2.070754 0.801353 -0.712398 5 6 0 -2.081568 -0.756644 -0.741987 6 6 0 -1.131277 -1.368747 0.264982 7 1 0 -0.423181 -1.281337 2.285587 8 1 0 -0.391218 1.207511 2.318926 9 1 0 -0.938646 2.440189 0.265271 10 1 0 -3.071653 1.165070 -0.446312 11 1 0 -3.095037 -1.114190 -0.516536 12 1 0 -0.999138 -2.447221 0.204095 13 1 0 -1.867583 1.211972 -1.709760 14 1 0 -1.860232 -1.133559 -1.748949 15 6 0 2.625641 -0.007814 0.134078 16 6 0 0.765558 -0.685092 -0.872632 17 6 0 0.758386 0.697933 -0.852729 18 1 0 3.429597 -0.007023 -0.628640 19 1 0 0.459277 -1.335445 -1.679696 20 1 0 0.472307 1.356383 -1.661956 21 1 0 3.054711 -0.020652 1.138603 22 8 0 1.792998 1.130045 -0.020787 23 8 0 1.779373 -1.137012 -0.036215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700752 0.9967819 0.9246281 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 649.6908062135 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= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007530 0.000997 0.002967 Ang= -0.93 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) = -500.507814622 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333851 0.000012038 0.000843804 2 6 -0.000119985 0.000238609 -0.000068459 3 6 -0.000320627 0.000082167 0.000164583 4 6 0.000546927 -0.000390933 -0.000024370 5 6 -0.000194667 0.000501605 0.000000304 6 6 0.000508670 -0.000409226 -0.000727692 7 1 0.000091610 0.000001555 -0.000033043 8 1 0.000212525 -0.000023243 -0.000063024 9 1 0.000030437 -0.000047528 -0.000146441 10 1 0.000075688 -0.000022414 0.000103467 11 1 0.000156189 0.000001867 0.000068566 12 1 -0.000308278 -0.000026852 0.000039023 13 1 0.000014288 -0.000124535 0.000073854 14 1 0.000060388 0.000131881 0.000113506 15 6 -0.001635791 -0.000521602 0.002872833 16 6 -0.004095422 -0.001643002 -0.000325731 17 6 -0.000842177 0.001735971 -0.001160426 18 1 -0.002244436 -0.000177300 0.000214384 19 1 0.000174148 0.000090138 -0.000226266 20 1 -0.000138126 0.000041967 0.000077574 21 1 -0.000792143 0.000237458 0.000508240 22 8 0.003334753 0.002003749 -0.001066913 23 8 0.005819880 -0.001692370 -0.001237773 ------------------------------------------------------------------- Cartesian Forces: Max 0.005819880 RMS 0.001201325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058495 RMS 0.000560980 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 0.00022 0.00178 0.00253 0.00410 Eigenvalues --- 0.01335 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02360 0.02510 0.02791 0.03172 0.03467 Eigenvalues --- 0.03552 0.03984 0.04262 0.04613 0.05128 Eigenvalues --- 0.05132 0.05420 0.07103 0.07152 0.07365 Eigenvalues --- 0.07439 0.07815 0.08405 0.09125 0.09290 Eigenvalues --- 0.09466 0.09905 0.10476 0.10859 0.11675 Eigenvalues --- 0.11715 0.12487 0.14469 0.18457 0.18910 Eigenvalues --- 0.22685 0.25178 0.25311 0.25721 0.28372 Eigenvalues --- 0.28472 0.29729 0.30240 0.31290 0.31666 Eigenvalues --- 0.31685 0.32529 0.33681 0.35078 0.35082 Eigenvalues --- 0.35787 0.35864 0.36874 0.38573 0.38844 Eigenvalues --- 0.41300 0.41325 0.43661 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 0.56355 0.56127 -0.17406 0.17319 -0.15520 D79 R21 D5 D11 D17 1 0.15346 -0.12392 0.11804 -0.11794 0.11225 RFO step: Lambda0=9.690620995D-06 Lambda=-1.53794930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05499669 RMS(Int)= 0.00360504 Iteration 2 RMS(Cart)= 0.00435224 RMS(Int)= 0.00117934 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00117932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66422 0.00050 0.00000 0.00257 0.00224 2.66646 R2 2.61044 0.00077 0.00000 0.00332 0.00318 2.61361 R3 2.05263 0.00001 0.00000 0.00026 0.00026 2.05289 R4 2.61538 0.00015 0.00000 -0.00158 -0.00175 2.61363 R5 2.05226 0.00003 0.00000 0.00063 0.00063 2.05288 R6 2.86409 -0.00031 0.00000 -0.00282 -0.00252 2.86157 R7 2.05680 -0.00004 0.00000 -0.00038 -0.00038 2.05642 R8 4.29224 -0.00025 0.00000 0.04797 0.04790 4.34014 R9 2.94479 -0.00022 0.00000 -0.00337 -0.00267 2.94212 R10 2.07430 -0.00005 0.00000 0.00032 0.00032 2.07462 R11 2.07407 -0.00011 0.00000 -0.00032 -0.00032 2.07375 R12 2.86074 -0.00006 0.00000 0.00052 0.00078 2.86152 R13 2.07508 -0.00013 0.00000 -0.00053 -0.00053 2.07455 R14 2.07442 -0.00014 0.00000 -0.00040 -0.00040 2.07402 R15 2.05648 -0.00001 0.00000 -0.00001 -0.00001 2.05647 R16 4.37484 -0.00022 0.00000 -0.02277 -0.02292 4.35192 R17 2.09418 -0.00174 0.00000 -0.00765 -0.00765 2.08653 R18 2.06434 0.00014 0.00000 0.00322 0.00322 2.06756 R19 2.68048 -0.00012 0.00000 0.00586 0.00586 2.68634 R20 2.68598 -0.00089 0.00000 -0.00066 -0.00100 2.68498 R21 2.61384 0.00211 0.00000 0.00178 0.00162 2.61546 R22 2.04241 0.00006 0.00000 0.00000 0.00000 2.04241 R23 2.62641 0.00306 0.00000 0.00788 0.00772 2.63414 R24 2.04427 0.00001 0.00000 -0.00160 -0.00160 2.04267 R25 2.63837 0.00166 0.00000 -0.00492 -0.00463 2.63374 A1 2.07169 -0.00011 0.00000 -0.00263 -0.00242 2.06927 A2 2.09015 0.00007 0.00000 0.00080 0.00066 2.09081 A3 2.09569 0.00002 0.00000 0.00053 0.00042 2.09611 A4 2.06647 0.00012 0.00000 0.00194 0.00213 2.06859 A5 2.09156 -0.00006 0.00000 -0.00074 -0.00086 2.09069 A6 2.09774 -0.00006 0.00000 -0.00083 -0.00092 2.09683 A7 2.10157 -0.00019 0.00000 0.00176 0.00160 2.10317 A8 2.07397 0.00010 0.00000 0.00340 0.00315 2.07712 A9 1.70530 0.00020 0.00000 -0.00392 -0.00363 1.70167 A10 2.02299 0.00012 0.00000 0.00080 0.00110 2.02409 A11 1.65489 -0.00012 0.00000 -0.00756 -0.00793 1.64695 A12 1.73774 -0.00015 0.00000 -0.00230 -0.00223 1.73551 A13 1.96828 0.00034 0.00000 0.00140 0.00132 1.96960 A14 1.88466 -0.00018 0.00000 -0.00100 -0.00097 1.88369 A15 1.92282 -0.00005 0.00000 0.00117 0.00119 1.92402 A16 1.90663 -0.00012 0.00000 -0.00113 -0.00116 1.90547 A17 1.93700 -0.00012 0.00000 -0.00011 -0.00003 1.93697 A18 1.83911 0.00010 0.00000 -0.00054 -0.00055 1.83856 A19 1.96846 0.00017 0.00000 0.00102 0.00089 1.96936 A20 1.90503 -0.00004 0.00000 0.00068 0.00067 1.90570 A21 1.93832 -0.00006 0.00000 -0.00109 -0.00100 1.93732 A22 1.88719 -0.00011 0.00000 -0.00148 -0.00144 1.88575 A23 1.92279 -0.00004 0.00000 -0.00029 -0.00025 1.92254 A24 1.83654 0.00008 0.00000 0.00116 0.00114 1.83768 A25 2.11060 -0.00030 0.00000 -0.00402 -0.00417 2.10642 A26 2.07674 0.00012 0.00000 0.00091 0.00061 2.07735 A27 1.68637 0.00015 0.00000 0.01182 0.01209 1.69846 A28 2.02608 0.00014 0.00000 -0.00284 -0.00251 2.02357 A29 1.63891 -0.00012 0.00000 0.00232 0.00193 1.64084 A30 1.73724 0.00005 0.00000 0.00049 0.00058 1.73782 A31 1.92618 0.00121 0.00000 0.00387 0.00371 1.92989 A32 1.92852 -0.00150 0.00000 -0.01483 -0.01328 1.91524 A33 1.92842 -0.00167 0.00000 -0.01570 -0.01411 1.91430 A34 1.91813 -0.00038 0.00000 -0.00532 -0.00377 1.91435 A35 1.91208 -0.00013 0.00000 0.00220 0.00379 1.91587 A36 1.84909 0.00249 0.00000 0.03065 0.02424 1.87333 A37 1.85871 -0.00005 0.00000 0.00849 0.00864 1.86735 A38 1.52784 0.00037 0.00000 0.01437 0.01428 1.54212 A39 1.77820 0.00039 0.00000 0.01319 0.01435 1.79255 A40 2.22804 -0.00025 0.00000 -0.00935 -0.00910 2.21895 A41 1.89679 -0.00028 0.00000 0.00697 0.00455 1.90134 A42 2.04929 0.00020 0.00000 -0.01636 -0.01539 2.03390 A43 1.87958 -0.00019 0.00000 -0.01020 -0.01020 1.86938 A44 1.55574 0.00027 0.00000 -0.00888 -0.00909 1.54664 A45 1.78279 -0.00005 0.00000 0.00361 0.00511 1.78790 A46 2.21331 -0.00019 0.00000 0.00327 0.00368 2.21699 A47 1.89040 0.00013 0.00000 0.01372 0.01169 1.90210 A48 2.04130 0.00004 0.00000 -0.00867 -0.00767 2.03363 A49 1.82531 -0.00066 0.00000 0.03231 0.02478 1.85009 A50 1.82150 -0.00075 0.00000 0.03768 0.02919 1.85069 D1 -0.00852 0.00009 0.00000 0.00981 0.00981 0.00129 D2 -2.90125 0.00007 0.00000 0.00827 0.00838 -2.89287 D3 2.89191 0.00004 0.00000 0.00386 0.00374 2.89565 D4 -0.00083 0.00001 0.00000 0.00232 0.00231 0.00148 D5 -0.56945 0.00004 0.00000 -0.01059 -0.01059 -0.58004 D6 2.97999 0.00012 0.00000 0.00664 0.00650 2.98649 D7 1.15135 -0.00007 0.00000 -0.00131 -0.00169 1.14966 D8 2.81410 0.00009 0.00000 -0.00465 -0.00453 2.80957 D9 0.08034 0.00017 0.00000 0.01258 0.01256 0.09291 D10 -1.74829 -0.00002 0.00000 0.00462 0.00437 -1.74392 D11 0.59465 -0.00018 0.00000 -0.00948 -0.00947 0.58518 D12 -2.99473 -0.00009 0.00000 0.00558 0.00573 -2.98900 D13 -1.15480 -0.00011 0.00000 0.00148 0.00180 -1.15301 D14 -2.79671 -0.00015 0.00000 -0.00792 -0.00803 -2.80474 D15 -0.10291 -0.00006 0.00000 0.00714 0.00717 -0.09574 D16 1.73702 -0.00009 0.00000 0.00304 0.00324 1.74026 D17 -0.57305 0.00007 0.00000 0.01028 0.01034 -0.56271 D18 1.53532 0.00001 0.00000 0.00906 0.00905 1.54437 D19 -2.74785 0.00001 0.00000 0.00849 0.00849 -2.73935 D20 3.00385 -0.00002 0.00000 -0.00500 -0.00492 2.99894 D21 -1.17096 -0.00008 0.00000 -0.00621 -0.00621 -1.17717 D22 0.82906 -0.00008 0.00000 -0.00678 -0.00677 0.82229 D23 1.20474 0.00019 0.00000 0.00136 0.00150 1.20624 D24 -2.97007 0.00013 0.00000 0.00015 0.00020 -2.96987 D25 -0.97005 0.00013 0.00000 -0.00042 -0.00036 -0.97041 D26 0.98851 0.00000 0.00000 0.00403 0.00364 0.99215 D27 -3.04974 -0.00015 0.00000 0.00162 0.00178 -3.04796 D28 -1.00036 -0.00004 0.00000 -0.00903 -0.00778 -1.00813 D29 -1.13387 0.00019 0.00000 0.00453 0.00428 -1.12959 D30 1.11107 0.00004 0.00000 0.00212 0.00242 1.11349 D31 -3.12273 0.00014 0.00000 -0.00853 -0.00714 -3.12987 D32 3.10179 0.00012 0.00000 0.00589 0.00536 3.10715 D33 -0.93646 -0.00003 0.00000 0.00348 0.00350 -0.93296 D34 1.11293 0.00007 0.00000 -0.00716 -0.00605 1.10687 D35 0.02475 -0.00004 0.00000 -0.01120 -0.01120 0.01356 D36 2.12274 -0.00010 0.00000 -0.01194 -0.01198 2.11076 D37 -2.14337 -0.00007 0.00000 -0.01075 -0.01077 -2.15414 D38 -2.07103 0.00004 0.00000 -0.01007 -0.01002 -2.08105 D39 0.02696 -0.00001 0.00000 -0.01081 -0.01081 0.01616 D40 2.04404 0.00002 0.00000 -0.00962 -0.00960 2.03444 D41 2.19177 0.00006 0.00000 -0.00868 -0.00865 2.18311 D42 -1.99343 0.00000 0.00000 -0.00942 -0.00944 -2.00287 D43 0.02365 0.00004 0.00000 -0.00824 -0.00823 0.01542 D44 0.52949 -0.00001 0.00000 0.01209 0.01201 0.54150 D45 -3.00870 -0.00009 0.00000 -0.00381 -0.00387 -3.01257 D46 -1.21784 -0.00006 0.00000 -0.00257 -0.00267 -1.22051 D47 -1.57872 0.00001 0.00000 0.01161 0.01160 -1.56712 D48 1.16627 -0.00007 0.00000 -0.00430 -0.00428 1.16199 D49 2.95713 -0.00005 0.00000 -0.00306 -0.00308 2.95405 D50 2.70612 0.00000 0.00000 0.01120 0.01117 2.71729 D51 -0.83207 -0.00008 0.00000 -0.00470 -0.00471 -0.83678 D52 0.95879 -0.00005 0.00000 -0.00346 -0.00351 0.95528 D53 -1.00593 0.00009 0.00000 0.00606 0.00646 -0.99947 D54 3.03130 0.00024 0.00000 0.00945 0.00935 3.04065 D55 0.98035 -0.00007 0.00000 0.02231 0.02088 1.00123 D56 1.11939 -0.00021 0.00000 0.00417 0.00446 1.12385 D57 -1.12657 -0.00006 0.00000 0.00757 0.00735 -1.11922 D58 3.10567 -0.00037 0.00000 0.02042 0.01888 3.12455 D59 -3.11683 -0.00008 0.00000 0.00186 0.00241 -3.11442 D60 0.92039 0.00007 0.00000 0.00525 0.00531 0.92570 D61 -1.13056 -0.00024 0.00000 0.01811 0.01683 -1.11372 D62 1.61444 -0.00028 0.00000 0.18554 0.18454 1.79898 D63 -2.53891 0.00000 0.00000 0.17705 0.17806 -2.36085 D64 -0.47472 0.00106 0.00000 0.19419 0.19448 -0.28024 D65 -1.60157 -0.00014 0.00000 -0.19866 -0.19771 -1.79928 D66 2.55586 -0.00049 0.00000 -0.19474 -0.19568 2.36018 D67 0.48765 -0.00136 0.00000 -0.20673 -0.20711 0.28055 D68 0.01015 0.00001 0.00000 -0.00573 -0.00573 0.00442 D69 -1.78145 -0.00010 0.00000 0.01314 0.01322 -1.76823 D70 1.92595 -0.00008 0.00000 -0.00006 0.00065 1.92660 D71 1.75376 0.00036 0.00000 0.01649 0.01648 1.77024 D72 -0.03783 0.00025 0.00000 0.03537 0.03543 -0.00241 D73 -2.61362 0.00026 0.00000 0.02216 0.02286 -2.59076 D74 -1.89358 -0.00029 0.00000 -0.02767 -0.02823 -1.92180 D75 2.59802 -0.00039 0.00000 -0.00880 -0.00928 2.58874 D76 0.02223 -0.00038 0.00000 -0.02200 -0.02184 0.00038 D77 -2.27325 0.00147 0.00000 0.12191 0.12279 -2.15046 D78 -0.31542 0.00149 0.00000 0.13989 0.14081 -0.17461 D79 2.37939 0.00079 0.00000 0.10229 0.10273 2.48212 D80 2.26213 -0.00116 0.00000 -0.11135 -0.11200 2.15013 D81 0.28127 -0.00097 0.00000 -0.10676 -0.10738 0.17388 D82 -2.35795 -0.00087 0.00000 -0.12195 -0.12179 -2.47974 Item Value Threshold Converged? Maximum Force 0.003058 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.361366 0.001800 NO RMS Displacement 0.054887 0.001200 NO Predicted change in Energy=-1.010144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787576 -0.706399 1.529316 2 6 0 -0.782677 0.704620 1.528567 3 6 0 -1.102690 1.365519 0.356520 4 6 0 -2.116428 0.779908 -0.603912 5 6 0 -2.113501 -0.776978 -0.610907 6 6 0 -1.110545 -1.367124 0.357991 7 1 0 -0.325624 -1.247362 2.350353 8 1 0 -0.315732 1.243121 2.348389 9 1 0 -0.963336 2.443471 0.303543 10 1 0 -3.110589 1.137299 -0.305290 11 1 0 -3.110857 -1.140936 -0.331647 12 1 0 -0.976267 -2.445793 0.306004 13 1 0 -1.956230 1.177669 -1.614045 14 1 0 -1.936247 -1.165430 -1.621970 15 6 0 2.580079 0.002611 0.176312 16 6 0 0.716647 -0.694140 -0.871639 17 6 0 0.714797 0.689900 -0.874383 18 1 0 3.474332 0.001651 -0.471330 19 1 0 0.384701 -1.348652 -1.665079 20 1 0 0.382489 1.338756 -1.672489 21 1 0 2.869488 0.006298 1.231441 22 8 0 1.784228 1.146192 -0.105911 23 8 0 1.787435 -1.143586 -0.100642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411028 0.000000 3 C 2.401581 1.383072 0.000000 4 C 2.919866 2.516352 1.514277 0.000000 5 C 2.518653 2.922940 2.558896 1.556904 0.000000 6 C 1.383065 2.402055 2.732654 2.558672 1.514251 7 H 1.086343 2.166671 3.377328 4.005556 3.490963 8 H 2.166597 1.086337 2.145187 3.489005 4.008766 9 H 3.384537 2.134695 1.088213 2.218229 3.539830 10 H 3.487319 2.994898 2.126437 1.097844 2.179919 11 H 3.008263 3.505267 3.284604 2.180059 1.097802 12 H 2.134852 3.384855 3.813743 3.540206 2.217876 13 H 3.846581 3.387774 2.155678 1.097382 2.202650 14 H 3.385374 3.841053 3.318876 2.203008 1.097525 15 C 3.697894 3.691821 3.931003 4.823911 4.822569 16 C 2.833270 3.156816 3.010076 3.204810 2.843339 17 C 3.159833 2.831398 2.296702 2.845538 3.196939 18 H 4.761069 4.755616 4.847123 5.646225 5.643547 19 H 3.462786 3.972162 3.696744 3.451447 2.771119 20 H 3.975333 3.465040 2.514628 2.774663 3.439950 21 H 3.737751 3.730181 4.288493 5.369018 5.370098 22 O 3.566544 3.074980 2.931935 3.949340 4.375602 23 O 3.078730 3.560290 3.854534 4.381011 3.951212 6 7 8 9 10 6 C 0.000000 7 H 2.144749 0.000000 8 H 3.377394 2.490504 0.000000 9 H 3.813826 4.268297 2.457972 0.000000 10 H 3.272958 4.527149 3.855442 2.586012 0.000000 11 H 2.127912 3.868071 4.547422 4.226498 2.278387 12 H 1.088238 2.457424 4.267989 4.889283 4.215159 13 H 3.328676 4.925049 4.289103 2.503046 1.745570 14 H 2.154694 4.287209 4.918428 4.204560 2.900912 15 C 3.940798 3.838228 3.826553 4.304623 5.822643 16 C 2.302939 3.431270 3.897097 3.748066 4.280497 17 C 3.013630 3.903124 3.428455 2.697898 3.893278 18 H 4.856174 4.895058 4.884327 5.124043 6.684195 19 H 2.515734 4.079033 4.828646 4.480277 4.499559 20 H 3.697809 4.834531 4.082171 2.633694 3.756517 21 H 4.299985 3.610038 3.594848 4.635877 6.277104 22 O 3.861563 4.026637 3.231534 3.065892 4.898884 23 O 2.942551 3.237771 4.014653 4.538402 5.406937 11 12 13 14 15 11 H 0.000000 12 H 2.581807 0.000000 13 H 2.890266 4.216207 0.000000 14 H 1.745062 2.505589 2.343198 0.000000 15 C 5.826875 4.319618 5.016398 4.999534 0.000000 16 C 3.891144 2.705751 3.346507 2.796954 2.248565 17 C 4.275763 3.753076 2.814144 3.321018 2.248467 18 H 6.685038 5.138294 5.672727 5.653354 1.104142 19 H 3.747013 2.634601 3.444541 2.328567 3.168015 20 H 4.488897 4.481459 2.344989 3.413215 3.167452 21 H 6.286805 4.653925 5.723326 5.710515 1.094106 22 O 5.407750 4.548886 4.033173 4.635079 1.421551 23 O 4.903737 3.082070 4.657644 4.022527 1.420830 16 17 18 19 20 16 C 0.000000 17 C 1.384044 0.000000 18 H 2.872142 2.872486 0.000000 19 H 1.080797 2.211302 3.576895 0.000000 20 H 2.210360 1.080933 3.576328 2.687420 0.000000 21 H 3.090030 3.089418 1.807010 4.049677 4.048879 22 O 2.261170 1.393713 2.073634 3.257902 2.110952 23 O 1.393925 2.260730 2.072342 2.111203 3.256778 21 22 23 21 H 0.000000 22 O 2.065347 0.000000 23 O 2.065797 2.289786 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 -0.819639 -0.708314 1.466236 2 6 0 -0.813624 0.702700 1.467987 3 6 0 -1.098147 1.365790 0.288052 4 6 0 -2.083344 0.782597 -0.703061 5 6 0 -2.081420 -0.774277 -0.712565 6 6 0 -1.108164 -1.366844 0.284728 7 1 0 -0.382715 -1.251008 2.299735 8 1 0 -0.370835 1.239466 2.302223 9 1 0 -0.956443 2.443713 0.241040 10 1 0 -3.085665 1.140317 -0.433523 11 1 0 -3.086917 -1.137870 -0.463680 12 1 0 -0.973236 -2.445537 0.234955 13 1 0 -1.892885 1.181887 -1.707322 14 1 0 -1.874493 -1.161211 -1.718560 15 6 0 2.587293 0.000141 0.215106 16 6 0 0.755291 -0.693347 -0.888927 17 6 0 0.754598 0.690697 -0.889415 18 1 0 3.500399 -0.000492 -0.405673 19 1 0 0.446567 -1.346278 -1.692974 20 1 0 0.446663 1.341140 -1.695961 21 1 0 2.845215 0.001853 1.278375 22 8 0 1.801069 1.144841 -0.088737 23 8 0 1.802341 -1.144945 -0.087197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526410 0.9978092 0.9264627 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 648.9556121291 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005867 -0.001406 -0.002266 Ang= 0.74 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) = -500.508370948 A.U. after 12 cycles NFock= 12 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 0.000001374 0.000049195 -0.000204875 2 6 0.000111147 -0.000100995 -0.000033547 3 6 -0.000036941 -0.000041812 0.000108382 4 6 -0.000063269 0.000060703 -0.000001301 5 6 -0.000005721 -0.000080493 0.000003101 6 6 0.000107031 0.000128681 0.000124879 7 1 -0.000008517 0.000005712 0.000014228 8 1 -0.000006079 -0.000008429 0.000004632 9 1 0.000019306 0.000011516 0.000040046 10 1 -0.000007754 0.000010064 -0.000057906 11 1 -0.000008364 -0.000007205 0.000008363 12 1 0.000027881 -0.000003892 0.000062777 13 1 0.000034497 0.000019678 -0.000017903 14 1 -0.000026902 -0.000015581 -0.000020122 15 6 -0.000182646 0.000296325 -0.001180411 16 6 0.001174262 0.000357715 0.000380009 17 6 0.000620009 -0.000338925 0.000228764 18 1 0.000587763 0.000076694 0.000258806 19 1 -0.000034586 0.000007312 0.000021575 20 1 -0.000092358 0.000003620 0.000061481 21 1 -0.000169130 -0.000078367 -0.000109137 22 8 -0.000696286 -0.000360764 0.000143664 23 8 -0.001344717 0.000009250 0.000164494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344717 RMS 0.000314446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072205 RMS 0.000152659 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 0.00023 0.00186 0.00365 0.00434 Eigenvalues --- 0.01336 0.01434 0.01493 0.01592 0.02276 Eigenvalues --- 0.02364 0.02510 0.02792 0.03172 0.03472 Eigenvalues --- 0.03553 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05133 0.05421 0.07104 0.07153 0.07366 Eigenvalues --- 0.07440 0.07826 0.08406 0.09134 0.09368 Eigenvalues --- 0.09492 0.10001 0.10478 0.10865 0.11675 Eigenvalues --- 0.11713 0.12571 0.14476 0.18509 0.18930 Eigenvalues --- 0.23122 0.25301 0.25722 0.25737 0.28473 Eigenvalues --- 0.29157 0.29736 0.30244 0.31293 0.31682 Eigenvalues --- 0.31851 0.32541 0.33692 0.35081 0.35084 Eigenvalues --- 0.35788 0.35865 0.37198 0.38575 0.38890 Eigenvalues --- 0.41333 0.41457 0.43665 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56382 -0.56103 -0.17331 0.17301 0.15606 D79 R21 D11 D5 D17 1 -0.15512 0.12426 0.11813 -0.11764 -0.11255 RFO step: Lambda0=6.919700162D-07 Lambda=-2.62596091D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01025835 RMS(Int)= 0.00006972 Iteration 2 RMS(Cart)= 0.00008351 RMS(Int)= 0.00002242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66646 -0.00015 0.00000 -0.00075 -0.00073 2.66572 R2 2.61361 -0.00018 0.00000 0.00093 0.00094 2.61456 R3 2.05289 0.00000 0.00000 -0.00006 -0.00006 2.05283 R4 2.61363 -0.00005 0.00000 -0.00082 -0.00081 2.61282 R5 2.05288 0.00000 0.00000 0.00005 0.00005 2.05293 R6 2.86157 0.00002 0.00000 -0.00053 -0.00053 2.86103 R7 2.05642 0.00001 0.00000 0.00005 0.00005 2.05647 R8 4.34014 -0.00001 0.00000 0.01773 0.01772 4.35786 R9 2.94212 0.00002 0.00000 0.00038 0.00037 2.94249 R10 2.07462 0.00000 0.00000 0.00008 0.00008 2.07470 R11 2.07375 0.00003 0.00000 0.00039 0.00039 2.07414 R12 2.86152 0.00002 0.00000 0.00095 0.00095 2.86247 R13 2.07455 0.00001 0.00000 -0.00009 -0.00009 2.07446 R14 2.07402 0.00002 0.00000 -0.00019 -0.00019 2.07383 R15 2.05647 0.00000 0.00000 0.00008 0.00008 2.05655 R16 4.35192 -0.00004 0.00000 -0.02481 -0.02481 4.32711 R17 2.08653 0.00033 0.00000 0.00110 0.00110 2.08763 R18 2.06756 -0.00015 0.00000 -0.00046 -0.00046 2.06710 R19 2.68634 -0.00030 0.00000 -0.00034 -0.00034 2.68600 R20 2.68498 0.00006 0.00000 -0.00039 -0.00038 2.68460 R21 2.61546 -0.00036 0.00000 -0.00039 -0.00041 2.61506 R22 2.04241 -0.00001 0.00000 0.00055 0.00055 2.04296 R23 2.63414 -0.00107 0.00000 -0.00054 -0.00054 2.63360 R24 2.04267 -0.00001 0.00000 -0.00043 -0.00043 2.04224 R25 2.63374 -0.00077 0.00000 -0.00454 -0.00454 2.62919 A1 2.06927 0.00003 0.00000 -0.00155 -0.00157 2.06770 A2 2.09081 -0.00002 0.00000 0.00037 0.00038 2.09119 A3 2.09611 -0.00001 0.00000 0.00107 0.00107 2.09718 A4 2.06859 -0.00002 0.00000 0.00125 0.00123 2.06982 A5 2.09069 0.00000 0.00000 -0.00008 -0.00007 2.09063 A6 2.09683 0.00002 0.00000 -0.00072 -0.00072 2.09611 A7 2.10317 0.00006 0.00000 0.00421 0.00415 2.10732 A8 2.07712 -0.00002 0.00000 -0.00007 -0.00007 2.07705 A9 1.70167 -0.00008 0.00000 -0.00556 -0.00554 1.69613 A10 2.02409 -0.00003 0.00000 0.00032 0.00033 2.02442 A11 1.64695 0.00004 0.00000 -0.00612 -0.00613 1.64083 A12 1.73551 0.00002 0.00000 0.00121 0.00122 1.73672 A13 1.96960 -0.00007 0.00000 -0.00050 -0.00061 1.96899 A14 1.88369 0.00004 0.00000 0.00246 0.00250 1.88619 A15 1.92402 0.00001 0.00000 -0.00120 -0.00117 1.92285 A16 1.90547 0.00002 0.00000 -0.00012 -0.00008 1.90539 A17 1.93697 0.00003 0.00000 0.00052 0.00055 1.93753 A18 1.83856 -0.00002 0.00000 -0.00114 -0.00115 1.83741 A19 1.96936 -0.00003 0.00000 -0.00004 -0.00015 1.96921 A20 1.90570 0.00001 0.00000 0.00020 0.00024 1.90594 A21 1.93732 0.00001 0.00000 -0.00043 -0.00040 1.93692 A22 1.88575 0.00002 0.00000 -0.00170 -0.00167 1.88408 A23 1.92254 0.00001 0.00000 0.00091 0.00095 1.92349 A24 1.83768 -0.00001 0.00000 0.00109 0.00107 1.83875 A25 2.10642 0.00005 0.00000 -0.00391 -0.00399 2.10243 A26 2.07735 -0.00003 0.00000 -0.00111 -0.00112 2.07623 A27 1.69846 -0.00006 0.00000 0.00527 0.00529 1.70375 A28 2.02357 -0.00002 0.00000 0.00001 0.00001 2.02358 A29 1.64084 0.00005 0.00000 0.00787 0.00787 1.64871 A30 1.73782 0.00000 0.00000 -0.00110 -0.00110 1.73673 A31 1.92989 -0.00021 0.00000 -0.00216 -0.00216 1.92774 A32 1.91524 0.00032 0.00000 0.00337 0.00337 1.91861 A33 1.91430 0.00043 0.00000 0.00422 0.00423 1.91853 A34 1.91435 -0.00017 0.00000 -0.00258 -0.00258 1.91177 A35 1.91587 -0.00029 0.00000 -0.00201 -0.00201 1.91386 A36 1.87333 -0.00007 0.00000 -0.00078 -0.00081 1.87253 A37 1.86735 -0.00001 0.00000 0.00504 0.00501 1.87236 A38 1.54212 0.00002 0.00000 0.00784 0.00787 1.54999 A39 1.79255 -0.00029 0.00000 -0.00387 -0.00384 1.78870 A40 2.21895 -0.00002 0.00000 -0.00424 -0.00428 2.21467 A41 1.90134 0.00020 0.00000 -0.00061 -0.00062 1.90072 A42 2.03390 -0.00007 0.00000 -0.00052 -0.00053 2.03337 A43 1.86938 0.00004 0.00000 -0.00474 -0.00476 1.86461 A44 1.54664 -0.00001 0.00000 -0.00827 -0.00824 1.53840 A45 1.78790 -0.00020 0.00000 -0.00016 -0.00013 1.78777 A46 2.21699 0.00003 0.00000 0.00382 0.00377 2.22076 A47 1.90210 0.00006 0.00000 0.00069 0.00067 1.90276 A48 2.03363 -0.00001 0.00000 0.00301 0.00298 2.03661 A49 1.85009 -0.00013 0.00000 -0.00143 -0.00147 1.84862 A50 1.85069 -0.00018 0.00000 -0.00136 -0.00138 1.84931 D1 0.00129 0.00001 0.00000 0.00101 0.00101 0.00230 D2 -2.89287 0.00000 0.00000 -0.00089 -0.00090 -2.89377 D3 2.89565 0.00002 0.00000 0.00065 0.00065 2.89630 D4 0.00148 0.00001 0.00000 -0.00126 -0.00126 0.00023 D5 -0.58004 -0.00001 0.00000 -0.00912 -0.00909 -0.58912 D6 2.98649 0.00000 0.00000 0.00421 0.00422 2.99070 D7 1.14966 0.00003 0.00000 0.00260 0.00260 1.15226 D8 2.80957 -0.00001 0.00000 -0.00865 -0.00863 2.80094 D9 0.09291 -0.00001 0.00000 0.00468 0.00468 0.09758 D10 -1.74392 0.00003 0.00000 0.00307 0.00306 -1.74087 D11 0.58518 -0.00001 0.00000 -0.00711 -0.00714 0.57804 D12 -2.98900 0.00002 0.00000 0.00458 0.00457 -2.98443 D13 -1.15301 -0.00001 0.00000 0.00260 0.00261 -1.15040 D14 -2.80474 0.00000 0.00000 -0.00511 -0.00513 -2.80987 D15 -0.09574 0.00002 0.00000 0.00659 0.00658 -0.08915 D16 1.74026 -0.00001 0.00000 0.00461 0.00462 1.74488 D17 -0.56271 0.00003 0.00000 0.02241 0.02242 -0.54029 D18 1.54437 0.00003 0.00000 0.02364 0.02364 1.56801 D19 -2.73935 0.00003 0.00000 0.02302 0.02304 -2.71632 D20 2.99894 0.00000 0.00000 0.01119 0.01117 3.01011 D21 -1.17717 0.00001 0.00000 0.01241 0.01240 -1.16477 D22 0.82229 0.00001 0.00000 0.01179 0.01179 0.83409 D23 1.20624 -0.00003 0.00000 0.01292 0.01290 1.21914 D24 -2.96987 -0.00003 0.00000 0.01414 0.01413 -2.95574 D25 -0.97041 -0.00003 0.00000 0.01353 0.01352 -0.95689 D26 0.99215 0.00000 0.00000 0.00894 0.00892 1.00107 D27 -3.04796 0.00004 0.00000 0.00892 0.00893 -3.03903 D28 -1.00813 0.00001 0.00000 0.01005 0.01006 -0.99807 D29 -1.12959 -0.00005 0.00000 0.00681 0.00680 -1.12279 D30 1.11349 -0.00002 0.00000 0.00679 0.00681 1.12030 D31 -3.12987 -0.00005 0.00000 0.00792 0.00794 -3.12193 D32 3.10715 -0.00004 0.00000 0.00766 0.00764 3.11479 D33 -0.93296 -0.00001 0.00000 0.00763 0.00765 -0.92531 D34 1.10687 -0.00003 0.00000 0.00877 0.00878 1.11565 D35 0.01356 -0.00001 0.00000 -0.02876 -0.02876 -0.01520 D36 2.11076 0.00000 0.00000 -0.03079 -0.03079 2.07997 D37 -2.15414 0.00000 0.00000 -0.02960 -0.02958 -2.18373 D38 -2.08105 -0.00002 0.00000 -0.03147 -0.03146 -2.11251 D39 0.01616 -0.00002 0.00000 -0.03350 -0.03350 -0.01734 D40 2.03444 -0.00002 0.00000 -0.03231 -0.03229 2.00215 D41 2.18311 -0.00003 0.00000 -0.03032 -0.03033 2.15279 D42 -2.00287 -0.00002 0.00000 -0.03235 -0.03237 -2.03523 D43 0.01542 -0.00002 0.00000 -0.03116 -0.03116 -0.01574 D44 0.54150 0.00000 0.00000 0.02416 0.02416 0.56566 D45 -3.01257 -0.00001 0.00000 0.01100 0.01101 -3.00156 D46 -1.22051 0.00002 0.00000 0.01382 0.01384 -1.20667 D47 -1.56712 -0.00001 0.00000 0.02510 0.02510 -1.54202 D48 1.16199 -0.00001 0.00000 0.01194 0.01195 1.17394 D49 2.95405 0.00002 0.00000 0.01476 0.01478 2.96883 D50 2.71729 -0.00001 0.00000 0.02426 0.02425 2.74154 D51 -0.83678 -0.00001 0.00000 0.01111 0.01110 -0.82568 D52 0.95528 0.00002 0.00000 0.01392 0.01393 0.96921 D53 -0.99947 -0.00004 0.00000 0.00853 0.00855 -0.99092 D54 3.04065 -0.00003 0.00000 0.00913 0.00911 3.04975 D55 1.00123 0.00006 0.00000 0.00811 0.00810 1.00933 D56 1.12385 0.00002 0.00000 0.00691 0.00692 1.13078 D57 -1.11922 0.00003 0.00000 0.00751 0.00748 -1.11173 D58 3.12455 0.00011 0.00000 0.00649 0.00648 3.13102 D59 -3.11442 0.00001 0.00000 0.00852 0.00854 -3.10588 D60 0.92570 0.00002 0.00000 0.00911 0.00910 0.93479 D61 -1.11372 0.00010 0.00000 0.00810 0.00809 -1.10563 D62 1.79898 0.00036 0.00000 -0.00682 -0.00682 1.79216 D63 -2.36085 0.00019 0.00000 -0.00899 -0.00900 -2.36984 D64 -0.28024 -0.00029 0.00000 -0.01330 -0.01330 -0.29355 D65 -1.79928 -0.00025 0.00000 0.00126 0.00126 -1.79802 D66 2.36018 -0.00008 0.00000 0.00252 0.00251 2.36269 D67 0.28055 0.00033 0.00000 0.00720 0.00719 0.28774 D68 0.00442 0.00001 0.00000 -0.01031 -0.01032 -0.00590 D69 -1.76823 -0.00002 0.00000 0.00290 0.00292 -1.76531 D70 1.92660 -0.00018 0.00000 -0.01244 -0.01244 1.91416 D71 1.77024 0.00003 0.00000 0.00240 0.00237 1.77261 D72 -0.00241 0.00000 0.00000 0.01561 0.01561 0.01320 D73 -2.59076 -0.00016 0.00000 0.00027 0.00024 -2.59052 D74 -1.92180 0.00025 0.00000 -0.00800 -0.00801 -1.92981 D75 2.58874 0.00022 0.00000 0.00521 0.00523 2.59397 D76 0.00038 0.00006 0.00000 -0.01013 -0.01014 -0.00975 D77 -2.15046 -0.00018 0.00000 -0.00199 -0.00196 -2.15242 D78 -0.17461 -0.00024 0.00000 0.00164 0.00163 -0.17298 D79 2.48212 -0.00004 0.00000 -0.00885 -0.00887 2.47325 D80 2.15013 0.00014 0.00000 0.00923 0.00920 2.15933 D81 0.17388 0.00017 0.00000 0.01436 0.01437 0.18825 D82 -2.47974 0.00002 0.00000 0.00044 0.00044 -2.47930 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.050071 0.001800 NO RMS Displacement 0.010258 0.001200 NO Predicted change in Energy=-1.302980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782135 -0.704276 1.528122 2 6 0 -0.787481 0.706352 1.529152 3 6 0 -1.112032 1.367678 0.359100 4 6 0 -2.113928 0.777996 -0.610775 5 6 0 -2.115414 -0.779091 -0.605032 6 6 0 -1.099564 -1.364182 0.354234 7 1 0 -0.316877 -1.243250 2.348557 8 1 0 -0.325956 1.247139 2.350573 9 1 0 -0.976068 2.446150 0.307382 10 1 0 -3.111977 1.140508 -0.331786 11 1 0 -3.108834 -1.138098 -0.306201 12 1 0 -0.961185 -2.442355 0.301862 13 1 0 -1.936812 1.167658 -1.621463 14 1 0 -1.954941 -1.175847 -1.615562 15 6 0 2.579342 -0.005074 0.174106 16 6 0 0.712703 -0.690248 -0.872436 17 6 0 0.718785 0.693566 -0.870412 18 1 0 3.473569 -0.001865 -0.474559 19 1 0 0.382368 -1.336605 -1.673595 20 1 0 0.385309 1.350188 -1.661338 21 1 0 2.871774 -0.009344 1.228145 22 8 0 1.782621 1.141191 -0.093481 23 8 0 1.782630 -1.147577 -0.105400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410639 0.000000 3 C 2.401758 1.382645 0.000000 4 C 2.923301 2.518707 1.513994 0.000000 5 C 2.516660 2.919708 2.558309 1.557098 0.000000 6 C 1.383564 2.401029 2.731892 2.559122 1.514752 7 H 1.086311 2.166528 3.377448 4.009049 3.489107 8 H 2.166229 1.086364 2.144390 3.490920 4.005418 9 H 3.384229 2.134288 1.088239 2.218215 3.540168 10 H 3.505803 3.009130 2.128077 1.097885 2.180060 11 H 2.994407 3.487004 3.272423 2.180371 1.097757 12 H 2.134640 3.383899 3.813447 3.540111 2.218366 13 H 3.841524 3.385283 2.154739 1.097587 2.203375 14 H 3.388304 3.846409 3.328559 2.202811 1.097423 15 C 3.690768 3.698348 3.942704 4.822450 4.821503 16 C 2.827970 3.157320 3.013535 3.195943 2.842120 17 C 3.155897 2.833179 2.306082 2.845839 3.204969 18 H 4.755537 4.761615 4.857815 5.643302 5.644274 19 H 3.465097 3.974897 3.698408 3.439857 2.773366 20 H 3.969434 3.459652 2.514857 2.770789 3.450105 21 H 3.731483 3.740718 4.303735 5.372035 5.368900 22 O 3.551524 3.070415 2.938561 3.947481 4.375368 23 O 3.072935 3.565710 3.862814 4.375660 3.947171 6 7 8 9 10 6 C 0.000000 7 H 2.145821 0.000000 8 H 3.376808 2.490407 0.000000 9 H 3.812620 4.267623 2.456603 0.000000 10 H 3.285407 4.547431 3.868893 2.583668 0.000000 11 H 2.127077 3.854066 4.526832 4.215686 2.278752 12 H 1.088278 2.458037 4.267681 4.888531 4.226621 13 H 3.318822 4.919119 4.286985 2.505596 1.744997 14 H 2.155745 4.289760 4.924904 4.216013 2.890037 15 C 3.926063 3.827454 3.840027 4.320556 5.827469 16 C 2.289808 3.426462 3.901290 3.752454 4.274593 17 C 3.006738 3.896872 3.431132 2.707633 3.894176 18 H 4.843176 4.886563 4.896711 5.138432 6.685418 19 H 2.511767 4.083547 4.834396 4.480943 4.488539 20 H 3.692585 4.826826 4.075776 2.632554 3.747357 21 H 4.286121 3.597963 3.614426 4.656516 6.289739 22 O 3.845040 4.007119 3.229663 3.077982 4.900396 23 O 2.926641 3.230942 4.026488 4.549251 5.407750 11 12 13 14 15 11 H 0.000000 12 H 2.585193 0.000000 13 H 2.901734 4.205142 0.000000 14 H 1.745658 2.503619 2.343582 0.000000 15 C 5.819776 4.300232 4.999502 5.013317 0.000000 16 C 3.889131 2.692723 3.321564 2.811471 2.247010 17 C 4.280653 3.745734 2.800185 3.346455 2.245170 18 H 6.681871 5.121120 5.652911 5.669995 1.104725 19 H 3.754685 2.632536 3.413598 2.343549 3.164438 20 H 4.498555 4.477788 2.329626 3.443794 3.165339 21 H 6.276621 4.633478 5.712101 5.722288 1.093862 22 O 5.400625 4.530627 4.021146 4.653469 1.421370 23 O 4.895594 3.061182 4.636056 4.031231 1.420629 16 17 18 19 20 16 C 0.000000 17 C 1.383829 0.000000 18 H 2.873074 2.868652 0.000000 19 H 1.081090 2.209044 3.574177 0.000000 20 H 2.211997 1.080705 3.574051 2.686822 0.000000 21 H 3.088310 3.087618 1.805939 4.047080 4.047215 22 O 2.259572 1.391309 2.076320 3.255295 2.110530 23 O 1.393642 2.259827 2.075622 2.110853 3.257649 21 22 23 21 H 0.000000 22 O 2.063172 0.000000 23 O 2.064014 2.288800 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 -0.810539 -0.696193 1.470991 2 6 0 -0.819252 0.714394 1.462615 3 6 0 -1.111233 1.367285 0.279319 4 6 0 -2.083127 0.768765 -0.715354 5 6 0 -2.081094 -0.788251 -0.699445 6 6 0 -1.092164 -1.364508 0.292733 7 1 0 -0.368042 -1.228643 2.308108 8 1 0 -0.383070 1.261676 2.293527 9 1 0 -0.976377 2.445743 0.224500 10 1 0 -3.089716 1.130527 -0.467849 11 1 0 -3.081925 -1.147850 -0.427240 12 1 0 -0.949770 -2.442641 0.251473 13 1 0 -1.877643 1.152315 -1.723005 14 1 0 -1.890389 -1.191141 -1.702265 15 6 0 2.587196 0.002802 0.210606 16 6 0 0.753380 -0.693915 -0.885185 17 6 0 0.756125 0.689894 -0.892060 18 1 0 3.499883 0.004089 -0.411824 19 1 0 0.447993 -1.346298 -1.691343 20 1 0 0.444219 1.340517 -1.696626 21 1 0 2.848888 0.006117 1.272699 22 8 0 1.795876 1.145267 -0.087515 23 8 0 1.801648 -1.143523 -0.084420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540318 0.9990517 0.9274667 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 649.2151661361 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003666 -0.000186 -0.001446 Ang= 0.45 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) = -500.508377761 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073284 -0.000060262 -0.000132318 2 6 -0.000070269 -0.000027613 0.000138451 3 6 0.000196392 0.000101876 -0.000136697 4 6 -0.000137888 -0.000037104 -0.000011536 5 6 0.000165289 -0.000042599 -0.000011114 6 6 -0.000183140 0.000065361 0.000155412 7 1 0.000054095 0.000012141 -0.000026395 8 1 -0.000015624 0.000006162 0.000002203 9 1 -0.000077423 0.000014924 0.000054363 10 1 0.000022850 0.000010551 0.000008380 11 1 -0.000011902 0.000000264 -0.000010259 12 1 0.000051541 0.000010031 -0.000023424 13 1 -0.000001639 -0.000010800 0.000016338 14 1 0.000009264 0.000000865 -0.000011950 15 6 0.000083291 0.000077839 0.000096067 16 6 0.000399609 -0.000035200 -0.000392067 17 6 -0.000600359 -0.000048126 0.000082190 18 1 -0.000041550 0.000032160 -0.000032541 19 1 -0.000067569 -0.000015555 0.000051484 20 1 0.000041865 -0.000040559 -0.000078196 21 1 0.000022799 -0.000047920 0.000023369 22 8 0.000434114 -0.000014042 0.000082880 23 8 -0.000347031 0.000047606 0.000155361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600359 RMS 0.000138404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385508 RMS 0.000050201 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 --- -0.03897 0.00024 0.00245 0.00369 0.00452 Eigenvalues --- 0.01336 0.01435 0.01496 0.01594 0.02277 Eigenvalues --- 0.02367 0.02510 0.02793 0.03172 0.03492 Eigenvalues --- 0.03557 0.03985 0.04262 0.04619 0.05129 Eigenvalues --- 0.05133 0.05421 0.07105 0.07152 0.07366 Eigenvalues --- 0.07439 0.07829 0.08406 0.09135 0.09370 Eigenvalues --- 0.09501 0.10018 0.10479 0.10864 0.11675 Eigenvalues --- 0.11713 0.12573 0.14476 0.18507 0.18929 Eigenvalues --- 0.23107 0.25301 0.25724 0.25733 0.28474 Eigenvalues --- 0.29152 0.29736 0.30244 0.31293 0.31683 Eigenvalues --- 0.31849 0.32544 0.33694 0.35081 0.35084 Eigenvalues --- 0.35788 0.35865 0.37204 0.38575 0.38892 Eigenvalues --- 0.41335 0.41455 0.43665 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56412 -0.56065 -0.17378 0.17270 0.15569 D79 R21 D11 D5 D17 1 -0.15522 0.12419 0.11859 -0.11716 -0.11272 RFO step: Lambda0=3.652056955D-10 Lambda=-1.32268408D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380892 RMS(Int)= 0.00001883 Iteration 2 RMS(Cart)= 0.00001410 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66572 0.00001 0.00000 0.00006 0.00005 2.66577 R2 2.61456 -0.00009 0.00000 -0.00151 -0.00152 2.61304 R3 2.05283 0.00000 0.00000 0.00010 0.00010 2.05293 R4 2.61282 0.00008 0.00000 0.00149 0.00148 2.61430 R5 2.05293 0.00000 0.00000 -0.00012 -0.00012 2.05281 R6 2.86103 0.00007 0.00000 0.00093 0.00094 2.86197 R7 2.05647 0.00000 0.00000 0.00014 0.00014 2.05661 R8 4.35786 0.00000 0.00000 -0.02160 -0.02161 4.33626 R9 2.94249 0.00003 0.00000 -0.00002 -0.00001 2.94248 R10 2.07470 -0.00001 0.00000 -0.00028 -0.00028 2.07442 R11 2.07414 -0.00002 0.00000 0.00004 0.00004 2.07418 R12 2.86247 -0.00007 0.00000 -0.00100 -0.00099 2.86147 R13 2.07446 0.00001 0.00000 0.00027 0.00027 2.07473 R14 2.07383 0.00001 0.00000 -0.00009 -0.00009 2.07374 R15 2.05655 0.00000 0.00000 -0.00014 -0.00014 2.05640 R16 4.32711 -0.00005 0.00000 0.02118 0.02118 4.34829 R17 2.08763 -0.00001 0.00000 -0.00010 -0.00010 2.08753 R18 2.06710 0.00003 0.00000 0.00007 0.00007 2.06717 R19 2.68600 -0.00005 0.00000 -0.00142 -0.00143 2.68457 R20 2.68460 0.00008 0.00000 0.00137 0.00136 2.68596 R21 2.61506 -0.00004 0.00000 0.00003 0.00003 2.61509 R22 2.04296 -0.00001 0.00000 -0.00052 -0.00052 2.04245 R23 2.63360 -0.00011 0.00000 -0.00244 -0.00244 2.63116 R24 2.04224 0.00002 0.00000 0.00053 0.00053 2.04276 R25 2.62919 0.00039 0.00000 0.00382 0.00382 2.63301 A1 2.06770 0.00004 0.00000 0.00118 0.00118 2.06888 A2 2.09119 -0.00002 0.00000 -0.00041 -0.00041 2.09078 A3 2.09718 -0.00001 0.00000 -0.00020 -0.00020 2.09698 A4 2.06982 -0.00003 0.00000 -0.00115 -0.00115 2.06867 A5 2.09063 0.00002 0.00000 0.00032 0.00032 2.09094 A6 2.09611 0.00000 0.00000 0.00002 0.00001 2.09612 A7 2.10732 -0.00002 0.00000 -0.00069 -0.00071 2.10661 A8 2.07705 -0.00001 0.00000 -0.00109 -0.00111 2.07594 A9 1.69613 -0.00002 0.00000 0.00398 0.00399 1.70012 A10 2.02442 0.00002 0.00000 -0.00141 -0.00141 2.02301 A11 1.64083 -0.00001 0.00000 0.00183 0.00183 1.64266 A12 1.73672 0.00006 0.00000 0.00196 0.00196 1.73868 A13 1.96899 -0.00002 0.00000 -0.00024 -0.00024 1.96875 A14 1.88619 0.00000 0.00000 0.00043 0.00043 1.88661 A15 1.92285 0.00000 0.00000 -0.00082 -0.00082 1.92203 A16 1.90539 0.00002 0.00000 0.00070 0.00070 1.90608 A17 1.93753 0.00000 0.00000 -0.00027 -0.00027 1.93726 A18 1.83741 0.00000 0.00000 0.00029 0.00029 1.83770 A19 1.96921 0.00002 0.00000 0.00028 0.00028 1.96949 A20 1.90594 -0.00002 0.00000 -0.00061 -0.00061 1.90532 A21 1.93692 0.00000 0.00000 0.00019 0.00019 1.93710 A22 1.88408 -0.00001 0.00000 -0.00045 -0.00045 1.88363 A23 1.92349 0.00000 0.00000 0.00078 0.00078 1.92427 A24 1.83875 0.00000 0.00000 -0.00026 -0.00026 1.83849 A25 2.10243 0.00003 0.00000 0.00089 0.00087 2.10330 A26 2.07623 -0.00001 0.00000 0.00104 0.00103 2.07726 A27 1.70375 -0.00001 0.00000 -0.00456 -0.00455 1.69920 A28 2.02358 0.00000 0.00000 0.00145 0.00145 2.02503 A29 1.64871 -0.00001 0.00000 -0.00180 -0.00181 1.64691 A30 1.73673 -0.00003 0.00000 -0.00154 -0.00154 1.73518 A31 1.92774 0.00002 0.00000 0.00042 0.00042 1.92815 A32 1.91861 -0.00002 0.00000 -0.00048 -0.00048 1.91812 A33 1.91853 -0.00001 0.00000 -0.00041 -0.00041 1.91812 A34 1.91177 0.00005 0.00000 0.00193 0.00193 1.91370 A35 1.91386 0.00001 0.00000 -0.00136 -0.00136 1.91251 A36 1.87253 -0.00005 0.00000 -0.00010 -0.00011 1.87241 A37 1.87236 -0.00001 0.00000 -0.00552 -0.00552 1.86684 A38 1.54999 -0.00001 0.00000 -0.00598 -0.00595 1.54404 A39 1.78870 -0.00012 0.00000 -0.00439 -0.00438 1.78432 A40 2.21467 0.00003 0.00000 0.00441 0.00435 2.21902 A41 1.90072 0.00003 0.00000 0.00204 0.00201 1.90274 A42 2.03337 0.00001 0.00000 0.00231 0.00226 2.03563 A43 1.86461 0.00003 0.00000 0.00557 0.00557 1.87018 A44 1.53840 0.00004 0.00000 0.00684 0.00686 1.54526 A45 1.78777 0.00003 0.00000 0.00306 0.00306 1.79083 A46 2.22076 -0.00004 0.00000 -0.00399 -0.00406 2.21669 A47 1.90276 -0.00007 0.00000 -0.00226 -0.00228 1.90049 A48 2.03661 0.00006 0.00000 -0.00202 -0.00207 2.03454 A49 1.84862 -0.00001 0.00000 0.00100 0.00101 1.84963 A50 1.84931 0.00010 0.00000 -0.00062 -0.00062 1.84869 D1 0.00230 -0.00005 0.00000 -0.00882 -0.00882 -0.00652 D2 -2.89377 -0.00002 0.00000 -0.00513 -0.00513 -2.89890 D3 2.89630 -0.00004 0.00000 -0.00625 -0.00625 2.89005 D4 0.00023 -0.00001 0.00000 -0.00257 -0.00257 -0.00234 D5 -0.58912 0.00004 0.00000 0.00596 0.00596 -0.58316 D6 2.99070 0.00000 0.00000 -0.00309 -0.00309 2.98762 D7 1.15226 0.00004 0.00000 0.00121 0.00121 1.15347 D8 2.80094 0.00004 0.00000 0.00341 0.00342 2.80435 D9 0.09758 -0.00001 0.00000 -0.00563 -0.00563 0.09195 D10 -1.74087 0.00003 0.00000 -0.00133 -0.00133 -1.74220 D11 0.57804 0.00002 0.00000 0.00543 0.00542 0.58346 D12 -2.98443 -0.00001 0.00000 -0.00349 -0.00349 -2.98792 D13 -1.15040 0.00005 0.00000 0.00093 0.00093 -1.14947 D14 -2.80987 -0.00001 0.00000 0.00177 0.00177 -2.80810 D15 -0.08915 -0.00003 0.00000 -0.00714 -0.00714 -0.09629 D16 1.74488 0.00002 0.00000 -0.00272 -0.00272 1.74216 D17 -0.54029 0.00000 0.00000 0.00063 0.00063 -0.53966 D18 1.56801 0.00001 0.00000 0.00164 0.00164 1.56965 D19 -2.71632 0.00001 0.00000 0.00179 0.00179 -2.71453 D20 3.01011 0.00002 0.00000 0.00922 0.00922 3.01934 D21 -1.16477 0.00004 0.00000 0.01023 0.01023 -1.15454 D22 0.83409 0.00003 0.00000 0.01038 0.01038 0.84447 D23 1.21914 -0.00004 0.00000 0.00633 0.00633 1.22547 D24 -2.95574 -0.00003 0.00000 0.00734 0.00734 -2.94840 D25 -0.95689 -0.00003 0.00000 0.00749 0.00749 -0.94940 D26 1.00107 0.00000 0.00000 0.00166 0.00166 1.00273 D27 -3.03903 -0.00002 0.00000 0.00099 0.00100 -3.03803 D28 -0.99807 0.00005 0.00000 0.00072 0.00072 -0.99735 D29 -1.12279 0.00003 0.00000 0.00138 0.00138 -1.12141 D30 1.12030 0.00001 0.00000 0.00070 0.00072 1.12101 D31 -3.12193 0.00008 0.00000 0.00044 0.00044 -3.12149 D32 3.11479 0.00000 0.00000 0.00209 0.00209 3.11688 D33 -0.92531 -0.00002 0.00000 0.00142 0.00143 -0.92388 D34 1.11565 0.00005 0.00000 0.00115 0.00115 1.11680 D35 -0.01520 0.00002 0.00000 -0.00291 -0.00291 -0.01811 D36 2.07997 0.00001 0.00000 -0.00372 -0.00372 2.07625 D37 -2.18373 0.00001 0.00000 -0.00430 -0.00430 -2.18802 D38 -2.11251 0.00002 0.00000 -0.00377 -0.00377 -2.11628 D39 -0.01734 0.00001 0.00000 -0.00458 -0.00458 -0.02192 D40 2.00215 0.00001 0.00000 -0.00516 -0.00516 1.99699 D41 2.15279 0.00001 0.00000 -0.00439 -0.00439 2.14840 D42 -2.03523 0.00000 0.00000 -0.00519 -0.00519 -2.04042 D43 -0.01574 -0.00001 0.00000 -0.00577 -0.00577 -0.02151 D44 0.56566 -0.00003 0.00000 0.00014 0.00014 0.56580 D45 -3.00156 0.00001 0.00000 0.00883 0.00884 -2.99272 D46 -1.20667 -0.00002 0.00000 0.00644 0.00644 -1.20023 D47 -1.54202 -0.00002 0.00000 0.00104 0.00104 -1.54099 D48 1.17394 0.00003 0.00000 0.00973 0.00973 1.18368 D49 2.96883 -0.00001 0.00000 0.00734 0.00733 2.97616 D50 2.74154 -0.00002 0.00000 0.00119 0.00119 2.74273 D51 -0.82568 0.00003 0.00000 0.00988 0.00989 -0.81579 D52 0.96921 -0.00001 0.00000 0.00749 0.00749 0.97670 D53 -0.99092 0.00000 0.00000 0.00144 0.00144 -0.98948 D54 3.04975 -0.00003 0.00000 0.00021 0.00021 3.04996 D55 1.00933 -0.00003 0.00000 -0.00035 -0.00035 1.00898 D56 1.13078 0.00003 0.00000 0.00120 0.00119 1.13196 D57 -1.11173 0.00001 0.00000 -0.00003 -0.00004 -1.11178 D58 3.13102 0.00000 0.00000 -0.00060 -0.00060 3.13043 D59 -3.10588 0.00002 0.00000 0.00201 0.00200 -3.10388 D60 0.93479 0.00000 0.00000 0.00078 0.00077 0.93557 D61 -1.10563 0.00000 0.00000 0.00021 0.00022 -1.10542 D62 1.79216 0.00001 0.00000 0.00199 0.00199 1.79415 D63 -2.36984 0.00005 0.00000 0.00344 0.00344 -2.36640 D64 -0.29355 0.00006 0.00000 0.00282 0.00282 -0.29072 D65 -1.79802 0.00010 0.00000 0.00391 0.00391 -1.79411 D66 2.36269 0.00008 0.00000 0.00453 0.00453 2.36722 D67 0.28774 0.00005 0.00000 0.00303 0.00303 0.29077 D68 -0.00590 -0.00002 0.00000 -0.00186 -0.00186 -0.00775 D69 -1.76531 -0.00008 0.00000 -0.01381 -0.01378 -1.77909 D70 1.91416 0.00001 0.00000 0.00330 0.00329 1.91745 D71 1.77261 -0.00002 0.00000 -0.01234 -0.01237 1.76024 D72 0.01320 -0.00009 0.00000 -0.02429 -0.02429 -0.01109 D73 -2.59052 0.00000 0.00000 -0.00719 -0.00722 -2.59774 D74 -1.92981 0.00011 0.00000 0.00491 0.00491 -1.92490 D75 2.59397 0.00005 0.00000 -0.00704 -0.00701 2.58696 D76 -0.00975 0.00013 0.00000 0.01007 0.01006 0.00031 D77 -2.15242 -0.00005 0.00000 -0.00038 -0.00039 -2.15281 D78 -0.17298 -0.00010 0.00000 -0.00786 -0.00787 -0.18085 D79 2.47325 0.00002 0.00000 0.00815 0.00814 2.48139 D80 2.15933 -0.00008 0.00000 -0.00093 -0.00093 2.15840 D81 0.18825 -0.00010 0.00000 -0.00776 -0.00775 0.18050 D82 -2.47930 0.00000 0.00000 0.00799 0.00800 -2.47130 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.014834 0.001800 NO RMS Displacement 0.003808 0.001200 NO Predicted change in Energy=-6.640569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781348 -0.706184 1.527555 2 6 0 -0.787071 0.704471 1.529023 3 6 0 -1.107568 1.365071 0.356518 4 6 0 -2.110992 0.776405 -0.613169 5 6 0 -2.118596 -0.780631 -0.602512 6 6 0 -1.103930 -1.366886 0.356468 7 1 0 -0.313911 -1.244922 2.346978 8 1 0 -0.326006 1.245390 2.350527 9 1 0 -0.974704 2.444093 0.306717 10 1 0 -3.107817 1.144373 -0.337548 11 1 0 -3.113019 -1.134183 -0.300004 12 1 0 -0.962823 -2.444540 0.302300 13 1 0 -1.929585 1.161900 -1.624715 14 1 0 -1.962791 -1.181363 -1.612151 15 6 0 2.578792 -0.002600 0.175135 16 6 0 0.715734 -0.686397 -0.876590 17 6 0 0.715214 0.697417 -0.867049 18 1 0 3.472759 0.001849 -0.473788 19 1 0 0.380427 -1.333601 -1.674626 20 1 0 0.387615 1.353444 -1.661297 21 1 0 2.871146 -0.011010 1.229212 22 8 0 1.782663 1.143568 -0.090601 23 8 0 1.781710 -1.145047 -0.107190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410667 0.000000 3 C 2.401633 1.383430 0.000000 4 C 2.923819 2.519311 1.514490 0.000000 5 C 2.516139 2.919234 2.558506 1.557091 0.000000 6 C 1.382762 2.401209 2.731959 2.558919 1.514227 7 H 1.086366 2.166348 3.376964 4.009704 3.488831 8 H 2.166394 1.086298 2.145049 3.491363 4.004820 9 H 3.384091 2.134367 1.088311 2.217774 3.540343 10 H 3.509363 3.010559 2.128716 1.097738 2.180460 11 H 2.993300 3.483679 3.270951 2.180017 1.097901 12 H 2.134494 3.384081 3.812745 3.539895 2.218803 13 H 3.839920 3.385357 2.154594 1.097606 2.203191 14 H 3.388120 3.847813 3.330374 2.202904 1.097376 15 C 3.689799 3.696214 3.936074 4.818957 4.824471 16 C 2.832236 3.159100 3.008904 3.193675 2.849109 17 C 3.153398 2.828086 2.294649 2.838686 3.207037 18 H 4.754379 4.759316 4.850483 5.638940 5.647309 19 H 3.463718 3.972425 3.690868 3.433072 2.774946 20 H 3.972067 3.461098 2.511431 2.770304 3.457802 21 H 3.730012 3.739566 4.299461 5.369924 5.370759 22 O 3.551642 3.069124 2.932988 3.945686 4.380002 23 O 3.071524 3.563222 3.855340 4.370483 3.948484 6 7 8 9 10 6 C 0.000000 7 H 2.145026 0.000000 8 H 3.377192 2.490344 0.000000 9 H 3.813494 4.267100 2.456595 0.000000 10 H 3.286890 4.552068 3.869681 2.579636 0.000000 11 H 2.126392 3.854060 4.522735 4.212429 2.278871 12 H 1.088201 2.457820 4.268062 4.888649 4.229740 13 H 3.316858 4.917066 4.287305 2.507239 1.745089 14 H 2.155811 4.289236 4.926563 4.219278 2.888728 15 C 3.931489 3.824657 3.837664 4.316359 5.823738 16 C 2.301017 3.429798 3.902731 3.749368 4.273386 17 C 3.011250 3.893809 3.425961 2.698968 3.885320 18 H 4.848593 4.883649 4.894259 5.133583 6.680412 19 H 2.515904 4.082067 4.832401 4.475832 4.482854 20 H 3.700849 4.828034 4.076232 2.630306 3.743537 21 H 4.289675 3.593957 3.613540 4.655007 6.287897 22 O 3.851580 4.005283 3.227376 3.074459 4.896711 23 O 2.931060 3.228707 4.024554 4.544344 5.403886 11 12 13 14 15 11 H 0.000000 12 H 2.589044 0.000000 13 H 2.902993 4.201716 0.000000 14 H 1.745561 2.502133 2.343532 0.000000 15 C 5.822624 4.303752 4.992093 5.020941 0.000000 16 C 3.897732 2.701556 3.312643 2.821442 2.246039 17 C 4.281549 3.749010 2.790119 3.355101 2.247019 18 H 6.685301 5.124600 5.644083 5.678122 1.104671 19 H 3.759458 2.635668 3.400907 2.348989 3.166384 20 H 4.505091 4.483757 2.325391 3.457177 3.164269 21 H 6.277758 4.634711 5.706806 5.728003 1.093901 22 O 5.403675 4.535039 4.016794 4.663566 1.420612 23 O 4.898537 3.064119 4.625862 4.035779 1.421349 16 17 18 19 20 16 C 0.000000 17 C 1.383846 0.000000 18 H 2.870038 2.870979 0.000000 19 H 1.080817 2.211175 3.576025 0.000000 20 H 2.210063 1.080983 3.571429 2.687087 0.000000 21 H 3.088098 3.089372 1.806187 4.047864 4.047802 22 O 2.259400 1.393331 2.075278 3.257570 2.111231 23 O 1.392351 2.260414 2.075912 2.110924 3.255950 21 22 23 21 H 0.000000 22 O 2.063916 0.000000 23 O 2.063705 2.288675 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 -0.811025 -0.702477 1.467709 2 6 0 -0.816313 0.708178 1.465786 3 6 0 -1.102818 1.366171 0.283060 4 6 0 -2.078208 0.775551 -0.713666 5 6 0 -2.086638 -0.781454 -0.699669 6 6 0 -1.100099 -1.365780 0.289364 7 1 0 -0.367469 -1.239459 2.301436 8 1 0 -0.378823 1.250858 2.298940 9 1 0 -0.968217 2.445040 0.234624 10 1 0 -3.082406 1.144421 -0.467600 11 1 0 -3.089449 -1.134041 -0.425008 12 1 0 -0.957859 -2.443593 0.241732 13 1 0 -1.867727 1.158673 -1.720470 14 1 0 -1.902066 -1.184546 -1.703504 15 6 0 2.586769 -0.002910 0.210641 16 6 0 0.754420 -0.688616 -0.892535 17 6 0 0.754092 0.695216 -0.886178 18 1 0 3.498985 -0.000193 -0.412377 19 1 0 0.441928 -1.337560 -1.698380 20 1 0 0.449634 1.349507 -1.690996 21 1 0 2.848759 -0.008979 1.272687 22 8 0 1.798976 1.142860 -0.080447 23 8 0 1.797730 -1.145786 -0.091822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540619 0.9993056 0.9276847 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 649.2356921087 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002375 -0.000153 0.001137 Ang= -0.30 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) = -500.508378364 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000039649 0.000039027 0.000149103 2 6 -0.000011405 0.000045814 -0.000176466 3 6 -0.000061069 -0.000022903 0.000161650 4 6 0.000082144 -0.000009063 -0.000013441 5 6 -0.000084400 -0.000005674 0.000014788 6 6 0.000049118 -0.000031762 -0.000133841 7 1 -0.000000140 0.000009140 -0.000008712 8 1 -0.000002454 0.000007601 0.000010379 9 1 0.000059660 -0.000013573 -0.000025392 10 1 -0.000005299 -0.000010060 0.000052126 11 1 0.000002676 -0.000011221 -0.000058043 12 1 -0.000060405 -0.000016097 0.000037532 13 1 -0.000049035 0.000004795 -0.000000817 14 1 0.000052920 0.000005858 -0.000006041 15 6 -0.000016832 -0.000176535 -0.000117163 16 6 -0.000296496 0.000017570 0.000113905 17 6 0.000525314 -0.000033510 -0.000075202 18 1 0.000039698 -0.000047613 0.000014390 19 1 0.000070233 0.000025297 -0.000046858 20 1 -0.000072574 0.000010037 0.000042522 21 1 -0.000001755 0.000051273 -0.000007151 22 8 -0.000385872 0.000063615 0.000032283 23 8 0.000126322 0.000097983 0.000040450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525314 RMS 0.000106216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251390 RMS 0.000036312 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 0.00016 0.00323 0.00402 0.00515 Eigenvalues --- 0.01338 0.01436 0.01494 0.01595 0.02277 Eigenvalues --- 0.02381 0.02511 0.02793 0.03172 0.03517 Eigenvalues --- 0.03588 0.03985 0.04262 0.04621 0.05129 Eigenvalues --- 0.05133 0.05422 0.07106 0.07149 0.07366 Eigenvalues --- 0.07437 0.07832 0.08406 0.09135 0.09411 Eigenvalues --- 0.09508 0.10038 0.10480 0.10874 0.11675 Eigenvalues --- 0.11713 0.12587 0.14482 0.18507 0.18929 Eigenvalues --- 0.23107 0.25302 0.25726 0.25755 0.28474 Eigenvalues --- 0.29219 0.29737 0.30244 0.31293 0.31683 Eigenvalues --- 0.31853 0.32548 0.33700 0.35081 0.35084 Eigenvalues --- 0.35790 0.35866 0.37236 0.38575 0.38899 Eigenvalues --- 0.41379 0.41458 0.43666 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56247 -0.56207 0.17393 -0.17265 -0.15595 D82 R21 D11 D5 D17 1 0.15516 0.12419 0.11812 -0.11768 -0.11328 RFO step: Lambda0=1.410616674D-08 Lambda=-1.57641637D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02024062 RMS(Int)= 0.00024184 Iteration 2 RMS(Cart)= 0.00030758 RMS(Int)= 0.00006510 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66577 0.00000 0.00000 0.00006 0.00006 2.66583 R2 2.61304 0.00011 0.00000 0.00020 0.00020 2.61324 R3 2.05293 -0.00001 0.00000 0.00001 0.00001 2.05294 R4 2.61430 -0.00013 0.00000 -0.00019 -0.00020 2.61411 R5 2.05281 0.00001 0.00000 0.00005 0.00005 2.05286 R6 2.86197 -0.00001 0.00000 -0.00003 -0.00003 2.86195 R7 2.05661 0.00000 0.00000 -0.00017 -0.00017 2.05644 R8 4.33626 0.00001 0.00000 0.00112 0.00111 4.33737 R9 2.94248 0.00000 0.00000 -0.00004 -0.00002 2.94245 R10 2.07442 0.00002 0.00000 0.00014 0.00014 2.07456 R11 2.07418 -0.00001 0.00000 -0.00046 -0.00046 2.07372 R12 2.86147 0.00001 0.00000 0.00003 0.00004 2.86151 R13 2.07473 -0.00001 0.00000 -0.00015 -0.00015 2.07459 R14 2.07374 0.00001 0.00000 0.00049 0.00049 2.07423 R15 2.05640 0.00001 0.00000 0.00015 0.00015 2.05655 R16 4.34829 -0.00001 0.00000 0.00182 0.00182 4.35011 R17 2.08753 0.00002 0.00000 -0.00022 -0.00022 2.08731 R18 2.06717 -0.00001 0.00000 0.00007 0.00007 2.06724 R19 2.68457 0.00010 0.00000 -0.00124 -0.00120 2.68337 R20 2.68596 -0.00012 0.00000 0.00156 0.00161 2.68757 R21 2.61509 -0.00004 0.00000 0.00003 -0.00004 2.61505 R22 2.04245 0.00000 0.00000 0.00007 0.00007 2.04251 R23 2.63116 0.00004 0.00000 -0.00160 -0.00161 2.62955 R24 2.04276 0.00000 0.00000 -0.00017 -0.00017 2.04259 R25 2.63301 -0.00025 0.00000 0.00047 0.00045 2.63347 A1 2.06888 -0.00004 0.00000 0.00081 0.00073 2.06961 A2 2.09078 0.00002 0.00000 -0.00017 -0.00013 2.09065 A3 2.09698 0.00002 0.00000 -0.00125 -0.00122 2.09577 A4 2.06867 0.00004 0.00000 -0.00072 -0.00080 2.06787 A5 2.09094 -0.00002 0.00000 0.00021 0.00025 2.09120 A6 2.09612 -0.00002 0.00000 0.00142 0.00145 2.09758 A7 2.10661 0.00001 0.00000 -0.00495 -0.00506 2.10155 A8 2.07594 -0.00001 0.00000 0.00131 0.00132 2.07726 A9 1.70012 0.00000 0.00000 0.00303 0.00307 1.70319 A10 2.02301 0.00001 0.00000 0.00173 0.00182 2.02483 A11 1.64266 0.00001 0.00000 0.00605 0.00598 1.64864 A12 1.73868 -0.00002 0.00000 -0.00473 -0.00470 1.73398 A13 1.96875 0.00003 0.00000 0.00078 0.00042 1.96916 A14 1.88661 -0.00002 0.00000 -0.00319 -0.00308 1.88353 A15 1.92203 0.00000 0.00000 0.00210 0.00222 1.92425 A16 1.90608 -0.00001 0.00000 -0.00068 -0.00057 1.90551 A17 1.93726 -0.00002 0.00000 -0.00032 -0.00023 1.93703 A18 1.83770 0.00001 0.00000 0.00122 0.00117 1.83887 A19 1.96949 -0.00004 0.00000 -0.00024 -0.00060 1.96889 A20 1.90532 0.00001 0.00000 0.00035 0.00047 1.90579 A21 1.93710 0.00002 0.00000 0.00035 0.00045 1.93755 A22 1.88363 0.00002 0.00000 0.00287 0.00297 1.88660 A23 1.92427 0.00000 0.00000 -0.00208 -0.00197 1.92230 A24 1.83849 -0.00001 0.00000 -0.00120 -0.00125 1.83724 A25 2.10330 0.00000 0.00000 0.00477 0.00467 2.10797 A26 2.07726 0.00000 0.00000 -0.00088 -0.00087 2.07639 A27 1.69920 -0.00003 0.00000 -0.00150 -0.00145 1.69775 A28 2.02503 -0.00001 0.00000 -0.00197 -0.00188 2.02316 A29 1.64691 0.00001 0.00000 -0.00678 -0.00686 1.64005 A30 1.73518 0.00003 0.00000 0.00379 0.00382 1.73901 A31 1.92815 -0.00002 0.00000 -0.00029 -0.00029 1.92787 A32 1.91812 0.00006 0.00000 -0.00059 -0.00058 1.91754 A33 1.91812 0.00000 0.00000 0.00014 0.00015 1.91827 A34 1.91370 -0.00005 0.00000 0.00117 0.00116 1.91486 A35 1.91251 0.00001 0.00000 -0.00119 -0.00120 1.91130 A36 1.87241 0.00000 0.00000 0.00079 0.00079 1.87321 A37 1.86684 0.00003 0.00000 -0.00063 -0.00078 1.86605 A38 1.54404 0.00002 0.00000 -0.00480 -0.00474 1.53930 A39 1.78432 0.00000 0.00000 0.00867 0.00875 1.79306 A40 2.21902 -0.00001 0.00000 -0.00063 -0.00066 2.21836 A41 1.90274 -0.00003 0.00000 -0.00017 -0.00016 1.90258 A42 2.03563 0.00001 0.00000 -0.00034 -0.00033 2.03530 A43 1.87018 -0.00002 0.00000 0.00062 0.00048 1.87065 A44 1.54526 0.00000 0.00000 0.00274 0.00279 1.54805 A45 1.79083 -0.00008 0.00000 -0.00464 -0.00455 1.78627 A46 2.21669 0.00000 0.00000 0.00052 0.00049 2.21719 A47 1.90049 0.00007 0.00000 0.00092 0.00093 1.90142 A48 2.03454 -0.00002 0.00000 -0.00115 -0.00113 2.03340 A49 1.84963 -0.00003 0.00000 0.00081 0.00073 1.85036 A50 1.84869 -0.00003 0.00000 0.00057 0.00051 1.84920 D1 -0.00652 0.00001 0.00000 0.01341 0.01340 0.00689 D2 -2.89890 0.00000 0.00000 0.00914 0.00914 -2.88977 D3 2.89005 0.00000 0.00000 0.01048 0.01048 2.90052 D4 -0.00234 -0.00001 0.00000 0.00621 0.00621 0.00387 D5 -0.58316 0.00000 0.00000 0.00223 0.00229 -0.58087 D6 2.98762 0.00001 0.00000 -0.00232 -0.00231 2.98531 D7 1.15347 -0.00001 0.00000 -0.00562 -0.00567 1.14779 D8 2.80435 0.00000 0.00000 0.00502 0.00507 2.80943 D9 0.09195 0.00001 0.00000 0.00047 0.00048 0.09242 D10 -1.74220 0.00000 0.00000 -0.00284 -0.00289 -1.74509 D11 0.58346 -0.00001 0.00000 0.00303 0.00297 0.58643 D12 -2.98792 0.00001 0.00000 -0.00155 -0.00156 -2.98948 D13 -1.14947 -0.00002 0.00000 -0.00490 -0.00484 -1.15431 D14 -2.80810 0.00000 0.00000 0.00713 0.00708 -2.80102 D15 -0.09629 0.00002 0.00000 0.00256 0.00255 -0.09375 D16 1.74216 -0.00001 0.00000 -0.00080 -0.00074 1.74142 D17 -0.53966 0.00000 0.00000 -0.03623 -0.03623 -0.57589 D18 1.56965 -0.00001 0.00000 -0.03879 -0.03879 1.53086 D19 -2.71453 -0.00001 0.00000 -0.03799 -0.03794 -2.75247 D20 3.01934 -0.00002 0.00000 -0.03176 -0.03178 2.98755 D21 -1.15454 -0.00002 0.00000 -0.03431 -0.03434 -1.18888 D22 0.84447 -0.00003 0.00000 -0.03351 -0.03349 0.81097 D23 1.22547 0.00000 0.00000 -0.02986 -0.02991 1.19556 D24 -2.94840 0.00000 0.00000 -0.03241 -0.03247 -2.98087 D25 -0.94940 -0.00001 0.00000 -0.03161 -0.03162 -0.98102 D26 1.00273 0.00002 0.00000 -0.02143 -0.02141 0.98133 D27 -3.03803 0.00001 0.00000 -0.01972 -0.01973 -3.05776 D28 -0.99735 -0.00001 0.00000 -0.02064 -0.02062 -1.01798 D29 -1.12141 0.00001 0.00000 -0.01806 -0.01796 -1.13936 D30 1.12101 0.00000 0.00000 -0.01635 -0.01628 1.10473 D31 -3.12149 -0.00002 0.00000 -0.01727 -0.01717 -3.13866 D32 3.11688 0.00001 0.00000 -0.02042 -0.02038 3.09650 D33 -0.92388 0.00000 0.00000 -0.01871 -0.01871 -0.94259 D34 1.11680 -0.00003 0.00000 -0.01963 -0.01960 1.09720 D35 -0.01811 0.00000 0.00000 0.04848 0.04848 0.03036 D36 2.07625 0.00001 0.00000 0.05218 0.05216 2.12841 D37 -2.18802 0.00002 0.00000 0.05114 0.05118 -2.13685 D38 -2.11628 0.00001 0.00000 0.05247 0.05249 -2.06379 D39 -0.02192 0.00002 0.00000 0.05618 0.05618 0.03426 D40 1.99699 0.00003 0.00000 0.05513 0.05519 2.05218 D41 2.14840 0.00002 0.00000 0.05159 0.05155 2.19995 D42 -2.04042 0.00003 0.00000 0.05529 0.05523 -1.98519 D43 -0.02151 0.00003 0.00000 0.05424 0.05424 0.03274 D44 0.56580 -0.00001 0.00000 -0.03557 -0.03557 0.53023 D45 -2.99272 -0.00003 0.00000 -0.03096 -0.03093 -3.02366 D46 -1.20023 0.00001 0.00000 -0.03056 -0.03051 -1.23074 D47 -1.54099 -0.00002 0.00000 -0.03782 -0.03781 -1.57880 D48 1.18368 -0.00003 0.00000 -0.03321 -0.03318 1.15050 D49 2.97616 0.00001 0.00000 -0.03281 -0.03275 2.94341 D50 2.74273 -0.00002 0.00000 -0.03689 -0.03693 2.70580 D51 -0.81579 -0.00003 0.00000 -0.03228 -0.03230 -0.84809 D52 0.97670 0.00000 0.00000 -0.03188 -0.03187 0.94482 D53 -0.98948 0.00001 0.00000 -0.02073 -0.02075 -1.01023 D54 3.04996 0.00001 0.00000 -0.01816 -0.01815 3.03181 D55 1.00898 -0.00001 0.00000 -0.01740 -0.01741 0.99157 D56 1.13196 0.00001 0.00000 -0.01745 -0.01756 1.11440 D57 -1.11178 0.00001 0.00000 -0.01488 -0.01497 -1.12674 D58 3.13043 -0.00001 0.00000 -0.01412 -0.01422 3.11620 D59 -3.10388 0.00001 0.00000 -0.02036 -0.02040 -3.12428 D60 0.93557 0.00000 0.00000 -0.01779 -0.01780 0.91776 D61 -1.10542 -0.00001 0.00000 -0.01703 -0.01706 -1.12247 D62 1.79415 -0.00003 0.00000 0.01168 0.01167 1.80582 D63 -2.36640 -0.00005 0.00000 0.01169 0.01169 -2.35471 D64 -0.29072 -0.00006 0.00000 0.01137 0.01135 -0.27937 D65 -1.79411 -0.00006 0.00000 -0.00502 -0.00502 -1.79913 D66 2.36722 -0.00004 0.00000 -0.00399 -0.00398 2.36324 D67 0.29077 0.00001 0.00000 -0.00519 -0.00517 0.28560 D68 -0.00775 0.00001 0.00000 0.02438 0.02438 0.01662 D69 -1.77909 0.00003 0.00000 0.01997 0.02002 -1.75907 D70 1.91745 -0.00006 0.00000 0.01976 0.01979 1.93724 D71 1.76024 0.00005 0.00000 0.01715 0.01709 1.77733 D72 -0.01109 0.00007 0.00000 0.01273 0.01273 0.00164 D73 -2.59774 -0.00002 0.00000 0.01252 0.01250 -2.58524 D74 -1.92490 0.00000 0.00000 0.01480 0.01477 -1.91013 D75 2.58696 0.00003 0.00000 0.01039 0.01041 2.59736 D76 0.00031 -0.00006 0.00000 0.01018 0.01018 0.01049 D77 -2.15281 0.00000 0.00000 -0.00608 -0.00599 -2.15879 D78 -0.18085 0.00002 0.00000 -0.00281 -0.00283 -0.18367 D79 2.48139 -0.00003 0.00000 -0.00499 -0.00500 2.47639 D80 2.15840 0.00003 0.00000 -0.01419 -0.01429 2.14411 D81 0.18050 0.00007 0.00000 -0.01306 -0.01305 0.16745 D82 -2.47130 -0.00002 0.00000 -0.01376 -0.01375 -2.48504 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.093007 0.001800 NO RMS Displacement 0.020244 0.001200 NO Predicted change in Energy=-8.324678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790691 -0.708085 1.528943 2 6 0 -0.778337 0.702560 1.528732 3 6 0 -1.097863 1.364856 0.357041 4 6 0 -2.118521 0.782951 -0.598617 5 6 0 -2.110611 -0.774008 -0.616232 6 6 0 -1.113304 -1.367008 0.356737 7 1 0 -0.333579 -1.251646 2.351009 8 1 0 -0.308759 1.238742 2.348555 9 1 0 -0.953619 2.442142 0.303407 10 1 0 -3.110957 1.135060 -0.288331 11 1 0 -3.109206 -1.143068 -0.348239 12 1 0 -0.983060 -2.446264 0.305758 13 1 0 -1.968633 1.188128 -1.607365 14 1 0 -1.923634 -1.155234 -1.628415 15 6 0 2.579072 0.009269 0.174645 16 6 0 0.718917 -0.699496 -0.866578 17 6 0 0.712377 0.684255 -0.879053 18 1 0 3.476390 0.001842 -0.469414 19 1 0 0.389736 -1.360220 -1.656086 20 1 0 0.375423 1.326502 -1.680496 21 1 0 2.866120 0.021455 1.230178 22 8 0 1.783950 1.148599 -0.118688 23 8 0 1.784686 -1.140716 -0.088295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410699 0.000000 3 C 2.400999 1.383327 0.000000 4 C 2.917677 2.515586 1.514476 0.000000 5 C 2.519586 2.925078 2.558839 1.557079 0.000000 6 C 1.382869 2.401851 2.731907 2.558415 1.514246 7 H 1.086370 2.166303 3.377294 4.003236 3.491490 8 H 2.166601 1.086326 2.145860 3.488381 4.010960 9 H 3.384142 2.135016 1.088223 2.218909 3.539490 10 H 3.476105 2.988293 2.126466 1.097810 2.180081 11 H 3.014721 3.516009 3.291292 2.180298 1.097824 12 H 2.134117 3.384179 3.813194 3.540480 2.217630 13 H 3.849624 3.389349 2.156007 1.097364 2.202835 14 H 3.384142 3.838057 3.312821 2.203413 1.097637 15 C 3.701895 3.685974 3.923103 4.823267 4.819973 16 C 2.831521 3.153576 3.009897 3.212555 2.841559 17 C 3.161688 2.831959 2.295237 2.846466 3.188239 18 H 4.765019 4.752504 4.844030 5.650651 5.642524 19 H 3.458772 3.970205 3.700226 3.464503 2.770682 20 H 3.974905 3.466932 2.514678 2.772304 3.424203 21 H 3.740823 3.719558 4.275542 5.363862 5.367481 22 O 3.576414 3.078679 2.928811 3.948837 4.371679 23 O 3.071677 3.547046 3.845167 4.381319 3.947979 6 7 8 9 10 6 C 0.000000 7 H 2.144389 0.000000 8 H 3.377065 2.490513 0.000000 9 H 3.812869 4.268628 2.458992 0.000000 10 H 3.266049 4.514013 3.849186 2.590893 0.000000 11 H 2.128560 3.873220 4.559411 4.233785 2.278917 12 H 1.088281 2.456011 4.266963 4.888495 4.207942 13 H 3.334367 4.928958 4.290343 2.500771 1.745729 14 H 2.154602 4.286419 4.914797 4.196901 2.907062 15 C 3.944736 3.848377 3.817991 4.291311 5.818779 16 C 2.301979 3.430086 3.892295 3.746482 4.285779 17 C 3.011306 3.908329 3.430397 2.695166 3.894876 18 H 4.860202 4.903253 4.878342 5.116375 6.686562 19 H 2.512097 4.073302 4.824899 4.483545 4.511322 20 H 3.690748 4.837620 4.087671 2.635693 3.758939 21 H 4.304248 3.621481 3.579443 4.616171 6.266693 22 O 3.866314 4.042834 3.236487 3.057074 4.897865 23 O 2.940682 3.232578 3.997821 4.526436 5.402453 11 12 13 14 15 11 H 0.000000 12 H 2.578087 0.000000 13 H 2.884577 4.223767 0.000000 14 H 1.744872 2.508479 2.343889 0.000000 15 C 5.827332 4.328466 5.024629 4.988132 0.000000 16 C 3.888439 2.705974 3.366722 2.787682 2.246479 17 C 4.269119 3.752124 2.823498 3.300579 2.247317 18 H 6.685475 5.145951 5.687748 5.642904 1.104557 19 H 3.741686 2.629238 3.472515 2.322599 3.165481 20 H 4.473961 4.474868 2.349276 3.383399 3.167447 21 H 6.289042 4.664802 5.726048 5.700693 1.093935 22 O 5.408088 4.556264 4.037277 4.618777 1.419977 23 O 4.900792 3.085474 4.671028 4.015448 1.422200 16 17 18 19 20 16 C 0.000000 17 C 1.383823 0.000000 18 H 2.872850 2.876327 0.000000 19 H 1.080852 2.210827 3.576428 0.000000 20 H 2.210230 1.080893 3.582937 2.686871 0.000000 21 H 3.086525 3.086546 1.805942 4.046236 4.047066 22 O 2.260329 1.393570 2.074225 3.256010 2.110649 23 O 1.391497 2.259572 2.076669 2.109985 3.257037 21 22 23 21 H 0.000000 22 O 2.064216 0.000000 23 O 2.063616 2.289517 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 -0.823760 -0.721532 1.459826 2 6 0 -0.808457 0.689011 1.474224 3 6 0 -1.091500 1.363786 0.300274 4 6 0 -2.084408 0.793936 -0.691211 5 6 0 -2.079231 -0.762782 -0.724300 6 6 0 -1.112637 -1.367893 0.271931 7 1 0 -0.392515 -1.274400 2.289624 8 1 0 -0.362425 1.215821 2.313051 9 1 0 -0.943467 2.441208 0.261842 10 1 0 -3.084920 1.145288 -0.407110 11 1 0 -3.086146 -1.132123 -0.489934 12 1 0 -0.983186 -2.446892 0.213965 13 1 0 -1.903645 1.208849 -1.690901 14 1 0 -1.862938 -1.134285 -1.734256 15 6 0 2.586398 0.001309 0.213895 16 6 0 0.756656 -0.692530 -0.889419 17 6 0 0.753384 0.691289 -0.888114 18 1 0 3.502513 -0.001805 -0.403170 19 1 0 0.449794 -1.344514 -1.695020 20 1 0 0.441834 1.342344 -1.692722 21 1 0 2.841853 0.002222 1.277585 22 8 0 1.802765 1.145420 -0.091494 23 8 0 1.797807 -1.144080 -0.084205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532147 0.9985861 0.9271730 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 649.1269462952 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004913 0.000334 0.000971 Ang= -0.58 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) = -500.508371880 A.U. after 11 cycles NFock= 11 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 0.000094938 0.000026178 0.000132963 2 6 -0.000056863 0.000075096 -0.000183130 3 6 0.000063115 -0.000053014 0.000101922 4 6 0.000073761 -0.000001357 -0.000007279 5 6 -0.000051362 0.000013284 -0.000024614 6 6 -0.000056694 -0.000111422 -0.000019475 7 1 0.000025331 0.000004414 -0.000023552 8 1 0.000023694 -0.000004086 -0.000005551 9 1 -0.000036367 0.000001189 0.000052329 10 1 -0.000015590 0.000027388 -0.000017667 11 1 0.000013556 0.000027553 0.000018333 12 1 0.000013331 -0.000007118 0.000009613 13 1 0.000034530 -0.000038826 -0.000000939 14 1 -0.000020540 -0.000018726 -0.000007782 15 6 0.000118175 -0.000614259 -0.000060295 16 6 -0.000353741 0.000091890 -0.000300398 17 6 0.000457432 -0.000072906 0.000011714 18 1 0.000071832 -0.000114637 0.000002896 19 1 -0.000099767 0.000011835 0.000020606 20 1 0.000052331 -0.000027490 -0.000037906 21 1 0.000019798 0.000088928 0.000014040 22 8 -0.000735410 0.000256234 0.000147444 23 8 0.000364511 0.000439854 0.000176728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735410 RMS 0.000169642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420865 RMS 0.000070113 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 0.00064 0.00339 0.00394 0.00513 Eigenvalues --- 0.01338 0.01437 0.01493 0.01596 0.02278 Eigenvalues --- 0.02396 0.02512 0.02796 0.03171 0.03519 Eigenvalues --- 0.03596 0.03985 0.04262 0.04624 0.05130 Eigenvalues --- 0.05133 0.05422 0.07108 0.07151 0.07367 Eigenvalues --- 0.07439 0.07835 0.08406 0.09135 0.09459 Eigenvalues --- 0.09529 0.10055 0.10481 0.10886 0.11676 Eigenvalues --- 0.11714 0.12603 0.14483 0.18509 0.18929 Eigenvalues --- 0.23148 0.25302 0.25725 0.25784 0.28473 Eigenvalues --- 0.29279 0.29738 0.30244 0.31294 0.31684 Eigenvalues --- 0.31867 0.32551 0.33702 0.35081 0.35084 Eigenvalues --- 0.35790 0.35866 0.37275 0.38576 0.38908 Eigenvalues --- 0.41380 0.41467 0.43666 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56301 -0.56171 -0.17345 0.17299 0.15628 D79 R21 D11 D5 D17 1 -0.15548 0.12417 0.11788 -0.11768 -0.11266 RFO step: Lambda0=6.915757327D-08 Lambda=-2.32159262D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01274963 RMS(Int)= 0.00009335 Iteration 2 RMS(Cart)= 0.00012056 RMS(Int)= 0.00002567 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66583 0.00000 0.00000 -0.00010 -0.00009 2.66575 R2 2.61324 0.00009 0.00000 0.00043 0.00043 2.61368 R3 2.05294 -0.00001 0.00000 -0.00007 -0.00007 2.05287 R4 2.61411 -0.00015 0.00000 -0.00043 -0.00043 2.61368 R5 2.05286 0.00000 0.00000 0.00001 0.00001 2.05286 R6 2.86195 -0.00001 0.00000 -0.00024 -0.00024 2.86171 R7 2.05644 -0.00001 0.00000 0.00006 0.00006 2.05651 R8 4.33737 -0.00004 0.00000 0.00471 0.00470 4.34207 R9 2.94245 0.00001 0.00000 0.00001 0.00000 2.94246 R10 2.07456 0.00002 0.00000 0.00002 0.00002 2.07458 R11 2.07372 -0.00001 0.00000 0.00024 0.00024 2.07396 R12 2.86151 0.00003 0.00000 0.00026 0.00026 2.86177 R13 2.07459 -0.00002 0.00000 -0.00001 -0.00001 2.07458 R14 2.07423 0.00001 0.00000 -0.00026 -0.00026 2.07397 R15 2.05655 0.00001 0.00000 -0.00004 -0.00004 2.05651 R16 4.35011 -0.00001 0.00000 -0.00805 -0.00805 4.34205 R17 2.08731 0.00006 0.00000 0.00031 0.00031 2.08762 R18 2.06724 0.00002 0.00000 -0.00011 -0.00011 2.06712 R19 2.68337 0.00042 0.00000 0.00221 0.00222 2.68559 R20 2.68757 -0.00036 0.00000 -0.00274 -0.00272 2.68485 R21 2.61505 -0.00014 0.00000 0.00007 0.00004 2.61509 R22 2.04251 0.00001 0.00000 0.00009 0.00009 2.04261 R23 2.62955 0.00023 0.00000 0.00254 0.00254 2.63209 R24 2.04259 0.00000 0.00000 0.00003 0.00003 2.04262 R25 2.63347 -0.00024 0.00000 -0.00159 -0.00160 2.63187 A1 2.06961 -0.00004 0.00000 -0.00082 -0.00085 2.06876 A2 2.09065 0.00002 0.00000 0.00022 0.00023 2.09089 A3 2.09577 0.00002 0.00000 0.00079 0.00080 2.09657 A4 2.06787 0.00005 0.00000 0.00098 0.00095 2.06882 A5 2.09120 -0.00002 0.00000 -0.00038 -0.00037 2.09083 A6 2.09758 -0.00003 0.00000 -0.00104 -0.00102 2.09655 A7 2.10155 0.00002 0.00000 0.00344 0.00339 2.10495 A8 2.07726 -0.00002 0.00000 -0.00071 -0.00070 2.07656 A9 1.70319 -0.00002 0.00000 -0.00361 -0.00360 1.69959 A10 2.02483 0.00001 0.00000 -0.00079 -0.00077 2.02407 A11 1.64864 0.00001 0.00000 -0.00371 -0.00373 1.64490 A12 1.73398 0.00001 0.00000 0.00291 0.00293 1.73691 A13 1.96916 0.00003 0.00000 0.00010 -0.00003 1.96913 A14 1.88353 -0.00002 0.00000 0.00158 0.00162 1.88514 A15 1.92425 0.00000 0.00000 -0.00115 -0.00110 1.92315 A16 1.90551 -0.00001 0.00000 0.00010 0.00015 1.90566 A17 1.93703 -0.00002 0.00000 0.00009 0.00013 1.93716 A18 1.83887 0.00001 0.00000 -0.00072 -0.00074 1.83812 A19 1.96889 -0.00004 0.00000 0.00045 0.00031 1.96920 A20 1.90579 0.00001 0.00000 -0.00017 -0.00013 1.90567 A21 1.93755 0.00001 0.00000 -0.00042 -0.00038 1.93716 A22 1.88660 0.00002 0.00000 -0.00154 -0.00150 1.88510 A23 1.92230 0.00001 0.00000 0.00077 0.00082 1.92312 A24 1.83724 0.00000 0.00000 0.00090 0.00088 1.83811 A25 2.10797 0.00001 0.00000 -0.00296 -0.00300 2.10497 A26 2.07639 -0.00001 0.00000 0.00023 0.00023 2.07662 A27 1.69775 -0.00006 0.00000 0.00184 0.00185 1.69960 A28 2.02316 0.00001 0.00000 0.00081 0.00084 2.02400 A29 1.64005 0.00000 0.00000 0.00481 0.00479 1.64484 A30 1.73901 0.00004 0.00000 -0.00208 -0.00206 1.73695 A31 1.92787 -0.00003 0.00000 0.00020 0.00020 1.92807 A32 1.91754 0.00015 0.00000 0.00085 0.00085 1.91839 A33 1.91827 -0.00002 0.00000 -0.00002 -0.00002 1.91825 A34 1.91486 -0.00005 0.00000 -0.00208 -0.00208 1.91279 A35 1.91130 0.00008 0.00000 0.00197 0.00197 1.91328 A36 1.87321 -0.00013 0.00000 -0.00095 -0.00097 1.87224 A37 1.86605 0.00006 0.00000 0.00252 0.00246 1.86851 A38 1.53930 -0.00001 0.00000 0.00517 0.00520 1.54450 A39 1.79306 -0.00005 0.00000 -0.00539 -0.00535 1.78772 A40 2.21836 0.00003 0.00000 -0.00035 -0.00036 2.21800 A41 1.90258 -0.00010 0.00000 -0.00114 -0.00114 1.90143 A42 2.03530 0.00008 0.00000 -0.00016 -0.00015 2.03516 A43 1.87065 -0.00002 0.00000 -0.00203 -0.00209 1.86857 A44 1.54805 0.00005 0.00000 -0.00329 -0.00327 1.54478 A45 1.78627 -0.00016 0.00000 0.00079 0.00083 1.78711 A46 2.21719 -0.00005 0.00000 0.00054 0.00053 2.21772 A47 1.90142 0.00010 0.00000 0.00027 0.00026 1.90168 A48 2.03340 0.00000 0.00000 0.00188 0.00189 2.03529 A49 1.85036 -0.00001 0.00000 -0.00151 -0.00158 1.84878 A50 1.84920 0.00012 0.00000 -0.00010 -0.00014 1.84907 D1 0.00689 -0.00002 0.00000 -0.00677 -0.00677 0.00012 D2 -2.88977 -0.00001 0.00000 -0.00464 -0.00464 -2.89441 D3 2.90052 -0.00003 0.00000 -0.00581 -0.00581 2.89471 D4 0.00387 -0.00001 0.00000 -0.00368 -0.00368 0.00019 D5 -0.58087 0.00003 0.00000 -0.00250 -0.00248 -0.58335 D6 2.98531 -0.00001 0.00000 0.00243 0.00243 2.98774 D7 1.14779 -0.00001 0.00000 0.00368 0.00366 1.15145 D8 2.80943 0.00003 0.00000 -0.00338 -0.00336 2.80606 D9 0.09242 0.00000 0.00000 0.00154 0.00155 0.09397 D10 -1.74509 -0.00001 0.00000 0.00280 0.00278 -1.74231 D11 0.58643 -0.00001 0.00000 -0.00306 -0.00308 0.58335 D12 -2.98948 0.00000 0.00000 0.00174 0.00173 -2.98774 D13 -1.15431 -0.00001 0.00000 0.00276 0.00278 -1.15153 D14 -2.80102 -0.00002 0.00000 -0.00510 -0.00512 -2.80615 D15 -0.09375 -0.00002 0.00000 -0.00030 -0.00031 -0.09405 D16 1.74142 -0.00003 0.00000 0.00072 0.00074 1.74216 D17 -0.57589 0.00003 0.00000 0.02294 0.02294 -0.55295 D18 1.53086 0.00002 0.00000 0.02421 0.02421 1.55507 D19 -2.75247 0.00003 0.00000 0.02362 0.02364 -2.72883 D20 2.98755 0.00003 0.00000 0.01830 0.01829 3.00584 D21 -1.18888 0.00002 0.00000 0.01957 0.01956 -1.16932 D22 0.81097 0.00003 0.00000 0.01898 0.01899 0.82996 D23 1.19556 0.00001 0.00000 0.01709 0.01706 1.21262 D24 -2.98087 0.00001 0.00000 0.01836 0.01833 -2.96254 D25 -0.98102 0.00001 0.00000 0.01777 0.01776 -0.96325 D26 0.98133 0.00005 0.00000 0.01463 0.01462 0.99595 D27 -3.05776 0.00002 0.00000 0.01353 0.01352 -3.04424 D28 -1.01798 0.00001 0.00000 0.01476 0.01477 -1.00321 D29 -1.13936 0.00003 0.00000 0.01250 0.01252 -1.12684 D30 1.10473 0.00000 0.00000 0.01139 0.01142 1.11615 D31 -3.13866 0.00000 0.00000 0.01262 0.01266 -3.12600 D32 3.09650 0.00002 0.00000 0.01365 0.01365 3.11015 D33 -0.94259 -0.00001 0.00000 0.01254 0.01255 -0.93004 D34 1.09720 -0.00002 0.00000 0.01377 0.01379 1.11099 D35 0.03036 -0.00002 0.00000 -0.03008 -0.03008 0.00028 D36 2.12841 -0.00002 0.00000 -0.03186 -0.03187 2.09654 D37 -2.13685 -0.00001 0.00000 -0.03112 -0.03110 -2.16795 D38 -2.06379 -0.00001 0.00000 -0.03221 -0.03221 -2.09600 D39 0.03426 -0.00001 0.00000 -0.03399 -0.03399 0.00027 D40 2.05218 0.00000 0.00000 -0.03324 -0.03322 2.01896 D41 2.19995 -0.00001 0.00000 -0.03145 -0.03147 2.16848 D42 -1.98519 -0.00001 0.00000 -0.03323 -0.03325 -2.01844 D43 0.03274 0.00000 0.00000 -0.03248 -0.03248 0.00026 D44 0.53023 -0.00002 0.00000 0.02233 0.02233 0.55256 D45 -3.02366 0.00001 0.00000 0.01745 0.01746 -3.00620 D46 -1.23074 0.00005 0.00000 0.01773 0.01775 -1.21299 D47 -1.57880 -0.00002 0.00000 0.02332 0.02332 -1.55548 D48 1.15050 0.00001 0.00000 0.01844 0.01845 1.16895 D49 2.94341 0.00006 0.00000 0.01872 0.01874 2.96216 D50 2.70580 -0.00003 0.00000 0.02270 0.02268 2.72848 D51 -0.84809 0.00001 0.00000 0.01782 0.01781 -0.83028 D52 0.94482 0.00005 0.00000 0.01810 0.01810 0.96293 D53 -1.01023 0.00004 0.00000 0.01394 0.01395 -0.99628 D54 3.03181 0.00000 0.00000 0.01193 0.01192 3.04373 D55 0.99157 -0.00008 0.00000 0.01129 0.01128 1.00285 D56 1.11440 0.00003 0.00000 0.01215 0.01212 1.12652 D57 -1.12674 0.00000 0.00000 0.01013 0.01009 -1.11665 D58 3.11620 -0.00008 0.00000 0.00949 0.00945 3.12566 D59 -3.12428 0.00005 0.00000 0.01372 0.01373 -3.11055 D60 0.91776 0.00002 0.00000 0.01171 0.01170 0.92946 D61 -1.12247 -0.00006 0.00000 0.01107 0.01105 -1.11142 D62 1.80582 -0.00009 0.00000 -0.01371 -0.01371 1.79211 D63 -2.35471 -0.00006 0.00000 -0.01425 -0.01426 -2.36897 D64 -0.27937 -0.00007 0.00000 -0.01359 -0.01360 -0.29297 D65 -1.79913 -0.00008 0.00000 0.00672 0.00672 -1.79240 D66 2.36324 -0.00007 0.00000 0.00522 0.00521 2.36845 D67 0.28560 0.00002 0.00000 0.00716 0.00717 0.29277 D68 0.01662 -0.00003 0.00000 -0.01645 -0.01645 0.00017 D69 -1.75907 -0.00006 0.00000 -0.01060 -0.01059 -1.76966 D70 1.93724 -0.00017 0.00000 -0.01638 -0.01637 1.92087 D71 1.77733 0.00002 0.00000 -0.00761 -0.00763 1.76970 D72 0.00164 -0.00001 0.00000 -0.00177 -0.00177 -0.00013 D73 -2.58524 -0.00012 0.00000 -0.00754 -0.00755 -2.59279 D74 -1.91013 0.00005 0.00000 -0.01094 -0.01096 -1.92109 D75 2.59736 0.00002 0.00000 -0.00510 -0.00510 2.59227 D76 0.01049 -0.00009 0.00000 -0.01087 -0.01088 -0.00039 D77 -2.15879 0.00000 0.00000 0.00211 0.00215 -2.15664 D78 -0.18367 0.00000 0.00000 0.00197 0.00196 -0.18171 D79 2.47639 0.00001 0.00000 -0.00099 -0.00100 2.47539 D80 2.14411 0.00003 0.00000 0.01301 0.01296 2.15707 D81 0.16745 0.00009 0.00000 0.01481 0.01482 0.18227 D82 -2.48504 0.00001 0.00000 0.01014 0.01013 -2.47491 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.056767 0.001800 NO RMS Displacement 0.012744 0.001200 NO Predicted change in Energy=-1.183013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784619 -0.705866 1.528115 2 6 0 -0.784394 0.704787 1.528580 3 6 0 -1.105701 1.365920 0.356985 4 6 0 -2.114787 0.778978 -0.607640 5 6 0 -2.114805 -0.778102 -0.608348 6 6 0 -1.106009 -1.366053 0.356013 7 1 0 -0.320740 -1.246071 2.348549 8 1 0 -0.320173 1.244250 2.349305 9 1 0 -0.968484 2.444260 0.305451 10 1 0 -3.110504 1.139651 -0.318371 11 1 0 -3.110603 -1.139016 -0.319674 12 1 0 -0.969161 -2.444403 0.303664 13 1 0 -1.946143 1.172584 -1.618145 14 1 0 -1.945911 -1.170798 -1.619172 15 6 0 2.579095 -0.000148 0.174731 16 6 0 0.715555 -0.691797 -0.871499 17 6 0 0.715592 0.692048 -0.871157 18 1 0 3.472162 0.000104 -0.475527 19 1 0 0.384256 -1.343327 -1.667801 20 1 0 0.384359 1.343752 -1.667353 21 1 0 2.873056 -0.000236 1.228367 22 8 0 1.781718 1.144294 -0.097512 23 8 0 1.782141 -1.144197 -0.098367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410653 0.000000 3 C 2.401444 1.383102 0.000000 4 C 2.921568 2.517715 1.514351 0.000000 5 C 2.517755 2.921544 2.558709 1.557081 0.000000 6 C 1.383098 2.401401 2.731973 2.558793 1.514381 7 H 1.086332 2.166373 3.377127 4.007304 3.490115 8 H 2.166336 1.086329 2.145040 3.490078 4.007284 9 H 3.384081 2.134409 1.088256 2.218312 3.540155 10 H 3.496453 3.001854 2.127567 1.097822 2.180202 11 H 3.002024 3.496699 3.279056 2.180201 1.097818 12 H 2.134443 3.384074 3.813141 3.540215 2.218293 13 H 3.844042 3.386794 2.155194 1.097491 2.203023 14 H 3.386765 3.843864 3.323566 2.203031 1.097497 15 C 3.693814 3.693630 3.934092 4.821999 4.821942 16 C 2.829994 3.156053 3.010040 3.200568 2.843876 17 C 3.156153 2.829992 2.297725 2.843949 3.200243 18 H 4.757432 4.757235 4.849263 5.642526 5.642468 19 H 3.462153 3.972073 3.695909 3.445771 2.772584 20 H 3.972210 3.462405 2.513705 2.772669 3.445225 21 H 3.737157 3.736860 4.296067 5.371841 5.371904 22 O 3.556943 3.069572 2.931360 3.946700 4.374867 23 O 3.070152 3.557077 3.853266 4.375387 3.947188 6 7 8 9 10 6 C 0.000000 7 H 2.145050 0.000000 8 H 3.377045 2.490321 0.000000 9 H 3.813129 4.267595 2.457167 0.000000 10 H 3.278925 4.537281 3.861785 2.584455 0.000000 11 H 2.127557 3.861892 4.537610 4.221293 2.278667 12 H 1.088258 2.457235 4.267551 4.888663 4.221104 13 H 3.323823 4.922040 4.288306 2.504635 1.745347 14 H 2.155207 4.288316 4.921818 4.210484 2.895952 15 C 3.934279 3.832344 3.831848 4.310167 5.823559 16 C 2.297716 3.427803 3.898023 3.749140 4.277719 17 C 3.009976 3.898307 3.427697 2.700141 3.891649 18 H 4.849483 4.890242 4.889722 5.128661 6.682422 19 H 2.513410 4.078914 4.830001 4.479892 4.494384 20 H 3.695707 4.830302 4.079192 2.633107 3.751730 21 H 4.296441 3.606556 3.605822 4.645940 6.284483 22 O 3.853115 4.014647 3.227205 3.068534 4.897208 23 O 2.932079 3.227985 4.014411 4.539386 5.403919 11 12 13 14 15 11 H 0.000000 12 H 2.584252 0.000000 13 H 2.895770 4.210752 0.000000 14 H 1.745341 2.504677 2.343382 0.000000 15 C 5.823583 4.310584 5.006743 5.006415 0.000000 16 C 3.891529 2.700167 3.334370 2.805683 2.246277 17 C 4.277464 3.749123 2.806018 3.333664 2.246255 18 H 6.682416 5.129143 5.660239 5.659898 1.104718 19 H 3.751430 2.632638 3.429727 2.337051 3.164865 20 H 4.493899 4.479625 2.337297 3.428621 3.164839 21 H 6.284698 4.646682 5.718637 5.718490 1.093875 22 O 5.403487 4.539496 4.026173 4.644386 1.421152 23 O 4.897749 3.069499 4.645136 4.026403 1.420763 16 17 18 19 20 16 C 0.000000 17 C 1.383845 0.000000 18 H 2.869565 2.869493 0.000000 19 H 1.080901 2.210696 3.572322 0.000000 20 H 2.210550 1.080908 3.572165 2.687079 0.000000 21 H 3.089094 3.088998 1.806151 4.047938 4.047852 22 O 2.259866 1.392724 2.075974 3.256834 2.111113 23 O 1.392841 2.259763 2.075535 2.111127 3.256593 21 22 23 21 H 0.000000 22 O 2.063715 0.000000 23 O 2.063726 2.288492 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 -0.813805 -0.705342 1.466742 2 6 0 -0.813675 0.705311 1.466663 3 6 0 -1.101404 1.365966 0.286106 4 6 0 -2.082475 0.778580 -0.706736 5 6 0 -2.082383 -0.778501 -0.706837 6 6 0 -1.101526 -1.366007 0.286192 7 1 0 -0.373533 -1.245197 2.300310 8 1 0 -0.373132 1.245125 2.300110 9 1 0 -0.962834 2.444295 0.238093 10 1 0 -3.086074 1.139296 -0.446184 11 1 0 -3.086003 -1.139371 -0.446600 12 1 0 -0.963176 -2.444367 0.238196 13 1 0 -1.885042 1.171804 -1.712162 14 1 0 -1.884645 -1.171577 -1.712268 15 6 0 2.587174 0.000082 0.209771 16 6 0 0.754337 -0.692102 -0.889021 17 6 0 0.754284 0.691743 -0.889218 18 1 0 3.498461 0.000143 -0.414696 19 1 0 0.445970 -1.343964 -1.694212 20 1 0 0.445904 1.343115 -1.694810 21 1 0 2.850901 0.000424 1.271379 22 8 0 1.797838 1.144364 -0.085596 23 8 0 1.798417 -1.144128 -0.085545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542545 0.9993224 0.9276687 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 649.2461922233 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004451 -0.000335 -0.001060 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.508383564 A.U. after 11 cycles NFock= 11 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 0.000006684 -0.000003977 -0.000008049 2 6 0.000006221 0.000008460 -0.000007080 3 6 -0.000000461 -0.000005726 0.000014978 4 6 0.000000600 0.000009658 0.000002326 5 6 0.000006777 -0.000019239 0.000001060 6 6 -0.000002046 0.000005569 0.000006302 7 1 0.000004914 0.000002911 -0.000003301 8 1 -0.000000567 0.000000613 0.000000776 9 1 -0.000004220 0.000001152 0.000002404 10 1 0.000003789 0.000006724 -0.000005023 11 1 0.000002798 -0.000007479 -0.000005681 12 1 -0.000004683 -0.000001133 0.000007601 13 1 0.000001951 0.000001859 -0.000000494 14 1 0.000001664 -0.000002090 0.000000970 15 6 -0.000015111 0.000130349 -0.000057879 16 6 0.000098209 0.000019741 0.000003007 17 6 0.000004950 -0.000003263 -0.000022697 18 1 0.000004509 0.000022495 0.000001412 19 1 0.000007289 0.000015384 -0.000012077 20 1 -0.000007641 -0.000000442 0.000000467 21 1 -0.000001902 -0.000016511 0.000000390 22 8 0.000030838 -0.000081199 0.000034279 23 8 -0.000144561 -0.000083860 0.000046310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144561 RMS 0.000032468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089949 RMS 0.000014373 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 --- -0.03898 0.00057 0.00259 0.00346 0.00522 Eigenvalues --- 0.01338 0.01437 0.01492 0.01597 0.02278 Eigenvalues --- 0.02403 0.02511 0.02791 0.03170 0.03516 Eigenvalues --- 0.03595 0.03985 0.04262 0.04622 0.05127 Eigenvalues --- 0.05130 0.05421 0.07095 0.07110 0.07368 Eigenvalues --- 0.07406 0.07834 0.08406 0.09119 0.09466 Eigenvalues --- 0.09531 0.10044 0.10479 0.10890 0.11676 Eigenvalues --- 0.11713 0.12602 0.14484 0.18509 0.18921 Eigenvalues --- 0.23128 0.25299 0.25727 0.25766 0.28475 Eigenvalues --- 0.29253 0.29737 0.30244 0.31294 0.31684 Eigenvalues --- 0.31840 0.32552 0.33704 0.35081 0.35084 Eigenvalues --- 0.35790 0.35866 0.37268 0.38576 0.38907 Eigenvalues --- 0.41380 0.41455 0.43665 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56329 -0.56118 0.17365 -0.17334 -0.15545 D82 R21 D5 D11 D17 1 0.15508 0.12411 -0.11783 0.11774 -0.11265 RFO step: Lambda0=3.915030477D-09 Lambda=-6.71616470D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123421 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66575 0.00000 0.00000 -0.00001 -0.00001 2.66574 R2 2.61368 0.00000 0.00000 -0.00001 -0.00001 2.61367 R3 2.05287 0.00000 0.00000 -0.00002 -0.00002 2.05285 R4 2.61368 -0.00001 0.00000 -0.00003 -0.00003 2.61365 R5 2.05286 0.00000 0.00000 -0.00001 -0.00001 2.05286 R6 2.86171 0.00000 0.00000 0.00000 0.00000 2.86171 R7 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R8 4.34207 0.00000 0.00000 -0.00001 -0.00001 4.34206 R9 2.94246 0.00002 0.00000 0.00006 0.00006 2.94251 R10 2.07458 0.00000 0.00000 -0.00001 -0.00001 2.07458 R11 2.07396 0.00000 0.00000 0.00002 0.00002 2.07397 R12 2.86177 -0.00001 0.00000 -0.00005 -0.00005 2.86171 R13 2.07458 0.00000 0.00000 0.00001 0.00001 2.07458 R14 2.07397 0.00000 0.00000 -0.00003 -0.00003 2.07394 R15 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R16 4.34205 -0.00001 0.00000 -0.00069 -0.00069 4.34137 R17 2.08762 0.00000 0.00000 0.00006 0.00006 2.08767 R18 2.06712 0.00000 0.00000 -0.00007 -0.00007 2.06705 R19 2.68559 -0.00009 0.00000 -0.00063 -0.00063 2.68496 R20 2.68485 0.00007 0.00000 0.00044 0.00044 2.68530 R21 2.61509 -0.00002 0.00000 0.00005 0.00005 2.61513 R22 2.04261 0.00000 0.00000 0.00004 0.00004 2.04264 R23 2.63209 -0.00007 0.00000 0.00003 0.00003 2.63212 R24 2.04262 0.00000 0.00000 0.00001 0.00001 2.04263 R25 2.63187 -0.00002 0.00000 0.00021 0.00021 2.63208 A1 2.06876 0.00000 0.00000 -0.00001 -0.00001 2.06875 A2 2.09089 0.00000 0.00000 -0.00004 -0.00004 2.09084 A3 2.09657 0.00000 0.00000 0.00003 0.00003 2.09660 A4 2.06882 0.00000 0.00000 0.00001 0.00001 2.06883 A5 2.09083 0.00000 0.00000 0.00002 0.00002 2.09085 A6 2.09655 0.00000 0.00000 -0.00005 -0.00005 2.09651 A7 2.10495 0.00001 0.00000 0.00027 0.00027 2.10522 A8 2.07656 0.00000 0.00000 -0.00003 -0.00003 2.07653 A9 1.69959 -0.00001 0.00000 -0.00035 -0.00034 1.69924 A10 2.02407 0.00000 0.00000 -0.00011 -0.00011 2.02396 A11 1.64490 0.00000 0.00000 -0.00023 -0.00023 1.64468 A12 1.73691 0.00000 0.00000 0.00028 0.00028 1.73718 A13 1.96913 0.00000 0.00000 0.00001 0.00001 1.96914 A14 1.88514 0.00000 0.00000 0.00010 0.00010 1.88525 A15 1.92315 0.00000 0.00000 -0.00014 -0.00014 1.92300 A16 1.90566 0.00000 0.00000 0.00010 0.00010 1.90576 A17 1.93716 0.00000 0.00000 0.00001 0.00001 1.93717 A18 1.83812 0.00000 0.00000 -0.00008 -0.00008 1.83804 A19 1.96920 0.00000 0.00000 -0.00004 -0.00004 1.96916 A20 1.90567 0.00000 0.00000 0.00007 0.00007 1.90573 A21 1.93716 0.00000 0.00000 -0.00002 -0.00002 1.93714 A22 1.88510 0.00000 0.00000 -0.00006 -0.00006 1.88504 A23 1.92312 0.00000 0.00000 0.00003 0.00003 1.92315 A24 1.83811 0.00000 0.00000 0.00002 0.00002 1.83813 A25 2.10497 0.00001 0.00000 -0.00009 -0.00009 2.10487 A26 2.07662 0.00000 0.00000 -0.00007 -0.00007 2.07655 A27 1.69960 -0.00001 0.00000 -0.00014 -0.00014 1.69946 A28 2.02400 0.00000 0.00000 0.00005 0.00005 2.02405 A29 1.64484 0.00000 0.00000 0.00044 0.00044 1.64527 A30 1.73695 0.00000 0.00000 -0.00004 -0.00004 1.73691 A31 1.92807 0.00000 0.00000 0.00021 0.00021 1.92828 A32 1.91839 -0.00001 0.00000 -0.00005 -0.00005 1.91834 A33 1.91825 0.00002 0.00000 0.00012 0.00012 1.91837 A34 1.91279 0.00000 0.00000 0.00028 0.00028 1.91307 A35 1.91328 -0.00003 0.00000 -0.00037 -0.00037 1.91291 A36 1.87224 0.00002 0.00000 -0.00021 -0.00021 1.87203 A37 1.86851 0.00000 0.00000 0.00013 0.00013 1.86864 A38 1.54450 0.00001 0.00000 0.00069 0.00069 1.54518 A39 1.78772 -0.00004 0.00000 -0.00120 -0.00119 1.78652 A40 2.21800 -0.00001 0.00000 -0.00029 -0.00029 2.21771 A41 1.90143 0.00003 0.00000 0.00004 0.00004 1.90148 A42 2.03516 0.00000 0.00000 0.00038 0.00038 2.03554 A43 1.86857 0.00000 0.00000 -0.00009 -0.00010 1.86847 A44 1.54478 0.00001 0.00000 -0.00004 -0.00004 1.54475 A45 1.78711 -0.00002 0.00000 -0.00015 -0.00015 1.78696 A46 2.21772 0.00000 0.00000 0.00018 0.00018 2.21790 A47 1.90168 0.00000 0.00000 -0.00029 -0.00029 1.90139 A48 2.03529 0.00001 0.00000 0.00028 0.00028 2.03557 A49 1.84878 0.00000 0.00000 -0.00033 -0.00033 1.84845 A50 1.84907 -0.00004 0.00000 -0.00075 -0.00076 1.84831 D1 0.00012 0.00000 0.00000 -0.00039 -0.00039 -0.00027 D2 -2.89441 0.00000 0.00000 -0.00031 -0.00031 -2.89471 D3 2.89471 0.00000 0.00000 -0.00051 -0.00051 2.89420 D4 0.00019 0.00000 0.00000 -0.00043 -0.00043 -0.00024 D5 -0.58335 0.00000 0.00000 -0.00006 -0.00006 -0.58342 D6 2.98774 0.00000 0.00000 0.00020 0.00020 2.98794 D7 1.15145 0.00001 0.00000 0.00035 0.00035 1.15180 D8 2.80606 0.00000 0.00000 0.00007 0.00007 2.80613 D9 0.09397 0.00000 0.00000 0.00033 0.00033 0.09430 D10 -1.74231 0.00000 0.00000 0.00048 0.00048 -1.74183 D11 0.58335 0.00000 0.00000 -0.00035 -0.00035 0.58300 D12 -2.98774 0.00000 0.00000 -0.00003 -0.00003 -2.98778 D13 -1.15153 0.00000 0.00000 0.00007 0.00007 -1.15145 D14 -2.80615 0.00000 0.00000 -0.00042 -0.00042 -2.80656 D15 -0.09405 0.00000 0.00000 -0.00010 -0.00010 -0.09416 D16 1.74216 0.00000 0.00000 0.00000 0.00000 1.74217 D17 -0.55295 0.00000 0.00000 0.00152 0.00152 -0.55143 D18 1.55507 0.00001 0.00000 0.00173 0.00173 1.55680 D19 -2.72883 0.00000 0.00000 0.00162 0.00162 -2.72721 D20 3.00584 0.00000 0.00000 0.00120 0.00120 3.00704 D21 -1.16932 0.00000 0.00000 0.00141 0.00141 -1.16791 D22 0.82996 0.00000 0.00000 0.00129 0.00129 0.83126 D23 1.21262 0.00000 0.00000 0.00103 0.00103 1.21365 D24 -2.96254 0.00000 0.00000 0.00123 0.00123 -2.96130 D25 -0.96325 0.00000 0.00000 0.00112 0.00112 -0.96213 D26 0.99595 0.00000 0.00000 0.00073 0.00073 0.99668 D27 -3.04424 0.00000 0.00000 0.00089 0.00089 -3.04336 D28 -1.00321 0.00001 0.00000 0.00115 0.00115 -1.00206 D29 -1.12684 0.00000 0.00000 0.00055 0.00055 -1.12629 D30 1.11615 0.00000 0.00000 0.00071 0.00071 1.11686 D31 -3.12600 0.00001 0.00000 0.00098 0.00098 -3.12503 D32 3.11015 0.00000 0.00000 0.00067 0.00067 3.11082 D33 -0.93004 0.00000 0.00000 0.00083 0.00083 -0.92921 D34 1.11099 0.00001 0.00000 0.00109 0.00109 1.11208 D35 0.00028 0.00000 0.00000 -0.00184 -0.00184 -0.00156 D36 2.09654 0.00000 0.00000 -0.00189 -0.00189 2.09465 D37 -2.16795 0.00000 0.00000 -0.00183 -0.00183 -2.16978 D38 -2.09600 0.00000 0.00000 -0.00205 -0.00205 -2.09804 D39 0.00027 0.00000 0.00000 -0.00210 -0.00210 -0.00183 D40 2.01896 0.00000 0.00000 -0.00204 -0.00204 2.01692 D41 2.16848 0.00000 0.00000 -0.00201 -0.00201 2.16647 D42 -2.01844 0.00000 0.00000 -0.00206 -0.00206 -2.02050 D43 0.00026 0.00000 0.00000 -0.00201 -0.00201 -0.00175 D44 0.55256 0.00000 0.00000 0.00125 0.00125 0.55382 D45 -3.00620 0.00000 0.00000 0.00097 0.00097 -3.00523 D46 -1.21299 0.00000 0.00000 0.00116 0.00116 -1.21183 D47 -1.55548 -0.00001 0.00000 0.00123 0.00123 -1.55425 D48 1.16895 0.00000 0.00000 0.00095 0.00095 1.16989 D49 2.96216 0.00000 0.00000 0.00114 0.00114 2.96330 D50 2.72848 0.00000 0.00000 0.00122 0.00122 2.72970 D51 -0.83028 0.00000 0.00000 0.00094 0.00094 -0.82935 D52 0.96293 0.00000 0.00000 0.00113 0.00113 0.96406 D53 -0.99628 0.00000 0.00000 0.00052 0.00052 -0.99576 D54 3.04373 0.00000 0.00000 0.00055 0.00055 3.04428 D55 1.00285 0.00001 0.00000 0.00010 0.00010 1.00295 D56 1.12652 0.00000 0.00000 0.00049 0.00049 1.12701 D57 -1.11665 0.00001 0.00000 0.00052 0.00052 -1.11613 D58 3.12566 0.00001 0.00000 0.00006 0.00006 3.12572 D59 -3.11055 0.00000 0.00000 0.00064 0.00064 -3.10991 D60 0.92946 0.00001 0.00000 0.00067 0.00067 0.93013 D61 -1.11142 0.00001 0.00000 0.00021 0.00021 -1.11121 D62 1.79211 0.00001 0.00000 -0.00430 -0.00430 1.78781 D63 -2.36897 0.00000 0.00000 -0.00388 -0.00388 -2.37285 D64 -0.29297 -0.00002 0.00000 -0.00429 -0.00429 -0.29727 D65 -1.79240 0.00002 0.00000 0.00449 0.00449 -1.78791 D66 2.36845 0.00002 0.00000 0.00439 0.00439 2.37284 D67 0.29277 0.00002 0.00000 0.00438 0.00438 0.29715 D68 0.00017 0.00000 0.00000 -0.00072 -0.00072 -0.00055 D69 -1.76966 -0.00001 0.00000 -0.00067 -0.00067 -1.77033 D70 1.92087 -0.00002 0.00000 -0.00107 -0.00107 1.91980 D71 1.76970 0.00001 0.00000 0.00017 0.00017 1.76987 D72 -0.00013 0.00000 0.00000 0.00021 0.00021 0.00009 D73 -2.59279 -0.00001 0.00000 -0.00018 -0.00018 -2.59297 D74 -1.92109 0.00004 0.00000 0.00058 0.00058 -1.92052 D75 2.59227 0.00002 0.00000 0.00062 0.00062 2.59289 D76 -0.00039 0.00002 0.00000 0.00023 0.00023 -0.00017 D77 -2.15664 -0.00001 0.00000 -0.00240 -0.00240 -2.15904 D78 -0.18171 -0.00002 0.00000 -0.00279 -0.00279 -0.18451 D79 2.47539 0.00000 0.00000 -0.00266 -0.00266 2.47272 D80 2.15707 0.00000 0.00000 0.00224 0.00224 2.15931 D81 0.18227 0.00001 0.00000 0.00253 0.00253 0.18480 D82 -2.47491 0.00000 0.00000 0.00219 0.00219 -2.47272 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006461 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-3.338333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784646 -0.705792 1.528070 2 6 0 -0.785077 0.704857 1.528660 3 6 0 -1.106342 1.365953 0.357053 4 6 0 -2.114491 0.778745 -0.608392 5 6 0 -2.115058 -0.778366 -0.608127 6 6 0 -1.105839 -1.366007 0.355937 7 1 0 -0.320331 -1.245811 2.348368 8 1 0 -0.321289 1.244476 2.349523 9 1 0 -0.969624 2.444371 0.305712 10 1 0 -3.110443 1.140052 -0.320743 11 1 0 -3.110756 -1.138820 -0.318528 12 1 0 -0.968653 -2.444314 0.303598 13 1 0 -1.944339 1.171668 -1.618919 14 1 0 -1.946962 -1.171726 -1.618811 15 6 0 2.579305 -0.000449 0.174344 16 6 0 0.715519 -0.691366 -0.870989 17 6 0 0.715798 0.692503 -0.870050 18 1 0 3.470265 -0.000039 -0.478848 19 1 0 0.384758 -1.342255 -1.668066 20 1 0 0.385282 1.344771 -1.666091 21 1 0 2.876474 -0.001371 1.227039 22 8 0 1.781347 1.143883 -0.094902 23 8 0 1.780999 -1.144349 -0.096644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410650 0.000000 3 C 2.401437 1.383084 0.000000 4 C 2.921782 2.517894 1.514352 0.000000 5 C 2.517657 2.921414 2.558747 1.557111 0.000000 6 C 1.383093 2.401385 2.731961 2.558764 1.514353 7 H 1.086323 2.166337 3.377049 4.007526 3.490045 8 H 2.166340 1.086325 2.144994 3.490235 4.007142 9 H 3.384066 2.134378 1.088261 2.218246 3.540219 10 H 3.497797 3.002834 2.127642 1.097818 2.180300 11 H 3.001371 3.495716 3.278411 2.180280 1.097821 12 H 2.134396 3.384044 3.813128 3.540166 2.218303 13 H 3.843603 3.386599 2.155099 1.097499 2.203060 14 H 3.386877 3.844232 3.324229 2.203032 1.097484 15 C 3.694082 3.694685 3.935026 4.821985 4.822287 16 C 2.829521 3.155875 3.009955 3.199866 2.844087 17 C 3.155557 2.829592 2.297718 2.843666 3.200907 18 H 4.757107 4.757616 4.848710 5.640282 5.640774 19 H 3.462351 3.972183 3.695792 3.444966 2.773179 20 H 3.971927 3.462032 2.513663 2.772720 3.446548 21 H 3.740405 3.741216 4.299916 5.374674 5.374658 22 O 3.555229 3.068425 2.931266 3.946460 4.374975 23 O 3.068316 3.556111 3.852816 4.374359 3.946494 6 7 8 9 10 6 C 0.000000 7 H 2.145053 0.000000 8 H 3.377059 2.490287 0.000000 9 H 3.813143 4.267490 2.457082 0.000000 10 H 3.279736 4.538857 3.862720 2.583951 0.000000 11 H 2.127490 3.861380 4.536488 4.220590 2.278872 12 H 1.088257 2.457197 4.267559 4.888685 4.221936 13 H 3.323091 4.921481 4.288137 2.504805 1.745296 14 H 2.155194 4.288348 4.922247 4.211310 2.895338 15 C 3.934210 3.832127 3.833365 4.311531 5.824009 16 C 2.297353 3.427048 3.897968 3.749291 4.277248 17 C 3.009795 3.897286 3.427225 2.700389 3.891293 18 H 4.848037 4.890165 4.891256 5.128673 6.680608 19 H 2.513768 4.078994 4.830186 4.479808 4.493724 20 H 3.695992 4.829585 4.078536 2.633039 3.751262 21 H 4.298822 3.609096 3.610789 4.650050 6.288216 22 O 3.852096 4.012139 3.225897 3.069136 4.897002 23 O 2.930494 3.225518 4.013706 4.539463 5.403231 11 12 13 14 15 11 H 0.000000 12 H 2.584562 0.000000 13 H 2.896532 4.209911 0.000000 14 H 1.745347 2.504441 2.343395 0.000000 15 C 5.823711 4.310125 5.005298 5.007433 0.000000 16 C 3.891762 2.699799 3.332438 2.806919 2.245837 17 C 4.277901 3.748926 2.804770 3.335609 2.245796 18 H 6.680746 5.127445 5.656023 5.658509 1.104749 19 H 3.752501 2.633194 3.427377 2.338467 3.164008 20 H 4.495157 4.479953 2.336520 3.431378 3.163946 21 H 6.287249 4.648195 5.719767 5.721375 1.093836 22 O 5.403093 4.538332 4.025436 4.645926 1.420819 23 O 4.896788 3.067684 4.643210 4.026840 1.420997 16 17 18 19 20 16 C 0.000000 17 C 1.383870 0.000000 18 H 2.867112 2.867009 0.000000 19 H 1.080921 2.210578 3.568772 0.000000 20 H 2.210678 1.080914 3.568638 2.687027 0.000000 21 H 3.089910 3.089946 1.806277 4.048240 4.048251 22 O 2.259743 1.392836 2.075672 3.256713 2.111394 23 O 1.392857 2.259831 2.075848 2.111402 3.256825 21 22 23 21 H 0.000000 22 O 2.063599 0.000000 23 O 2.063638 2.288233 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 -0.813117 -0.704996 1.466697 2 6 0 -0.813710 0.705654 1.466455 3 6 0 -1.101824 1.366034 0.285858 4 6 0 -2.082244 0.778148 -0.707334 5 6 0 -2.082658 -0.778963 -0.706180 6 6 0 -1.101009 -1.365927 0.286344 7 1 0 -0.372099 -1.244485 2.300095 8 1 0 -0.373345 1.245802 2.299775 9 1 0 -0.963821 2.444438 0.237771 10 1 0 -3.085960 1.139502 -0.448138 11 1 0 -3.086102 -1.139368 -0.444608 12 1 0 -0.962289 -2.444247 0.238527 13 1 0 -1.883660 1.170506 -1.712880 14 1 0 -1.886045 -1.172887 -1.711484 15 6 0 2.587652 -0.000035 0.208108 16 6 0 0.754205 -0.691778 -0.889044 17 6 0 0.754315 0.692092 -0.888902 18 1 0 3.496705 0.000104 -0.419660 19 1 0 0.446154 -1.343167 -1.694766 20 1 0 0.446346 1.343860 -1.694339 21 1 0 2.854973 -0.000313 1.268777 22 8 0 1.797499 1.144046 -0.084232 23 8 0 1.797436 -1.144186 -0.084653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545888 0.9994934 0.9277700 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 649.2785096230 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 -0.000055 -0.000015 Ang= 0.01 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) = -500.508383865 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 0.000005765 0.000003622 -0.000003399 2 6 0.000000102 -0.000002553 -0.000001091 3 6 -0.000001926 0.000000276 0.000000856 4 6 -0.000001056 0.000000002 -0.000001531 5 6 -0.000000601 0.000002146 -0.000001041 6 6 -0.000001767 -0.000001120 0.000005324 7 1 -0.000002490 0.000000009 0.000000864 8 1 -0.000001346 -0.000000738 0.000000122 9 1 0.000001508 -0.000000114 0.000000503 10 1 0.000000533 -0.000001415 0.000001096 11 1 -0.000000386 -0.000000778 -0.000004507 12 1 -0.000002227 -0.000000879 0.000001653 13 1 -0.000001921 0.000000515 -0.000001915 14 1 0.000004506 0.000001119 -0.000001393 15 6 -0.000019201 -0.000064022 -0.000024901 16 6 0.000016312 -0.000002162 0.000001995 17 6 0.000041055 -0.000007130 0.000010479 18 1 0.000004189 -0.000008822 0.000004826 19 1 -0.000000581 -0.000002040 0.000001583 20 1 0.000002830 -0.000003245 -0.000000995 21 1 -0.000000974 0.000005851 -0.000001017 22 8 -0.000049242 0.000041784 0.000008861 23 8 0.000006917 0.000039692 0.000003628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064022 RMS 0.000013969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045563 RMS 0.000006374 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 --- -0.03896 0.00070 0.00163 0.00348 0.00531 Eigenvalues --- 0.01337 0.01436 0.01493 0.01597 0.02278 Eigenvalues --- 0.02411 0.02511 0.02785 0.03169 0.03515 Eigenvalues --- 0.03597 0.03984 0.04262 0.04621 0.05122 Eigenvalues --- 0.05131 0.05419 0.07038 0.07110 0.07367 Eigenvalues --- 0.07387 0.07836 0.08406 0.09111 0.09489 Eigenvalues --- 0.09533 0.10056 0.10480 0.10896 0.11676 Eigenvalues --- 0.11713 0.12603 0.14484 0.18509 0.18912 Eigenvalues --- 0.23129 0.25298 0.25727 0.25772 0.28475 Eigenvalues --- 0.29244 0.29737 0.30243 0.31294 0.31684 Eigenvalues --- 0.31837 0.32555 0.33705 0.35081 0.35084 Eigenvalues --- 0.35790 0.35866 0.37247 0.38576 0.38903 Eigenvalues --- 0.41379 0.41457 0.43666 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56470 -0.55954 0.17405 -0.17337 -0.15424 D82 R21 D5 D11 D17 1 0.15323 0.12396 -0.11827 0.11745 -0.11284 RFO step: Lambda0=7.003714136D-10 Lambda=-1.14838582D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064265 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66574 0.00000 0.00000 -0.00002 -0.00002 2.66573 R2 2.61367 0.00000 0.00000 -0.00002 -0.00002 2.61365 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.61365 0.00000 0.00000 0.00002 0.00002 2.61367 R5 2.05286 0.00000 0.00000 -0.00001 -0.00001 2.05285 R6 2.86171 0.00000 0.00000 0.00000 0.00000 2.86171 R7 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R8 4.34206 0.00000 0.00000 -0.00048 -0.00048 4.34158 R9 2.94251 0.00000 0.00000 -0.00001 -0.00001 2.94251 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R12 2.86171 0.00000 0.00000 0.00000 0.00000 2.86172 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.07394 0.00000 0.00000 0.00001 0.00001 2.07395 R15 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R16 4.34137 0.00000 0.00000 0.00024 0.00024 4.34161 R17 2.08767 0.00000 0.00000 0.00003 0.00003 2.08770 R18 2.06705 0.00000 0.00000 -0.00004 -0.00004 2.06701 R19 2.68496 0.00003 0.00000 0.00024 0.00024 2.68520 R20 2.68530 -0.00005 0.00000 -0.00036 -0.00036 2.68494 R21 2.61513 0.00000 0.00000 0.00004 0.00004 2.61517 R22 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R23 2.63212 -0.00003 0.00000 0.00003 0.00003 2.63214 R24 2.04263 0.00000 0.00000 0.00002 0.00002 2.04265 R25 2.63208 -0.00003 0.00000 0.00002 0.00002 2.63209 A1 2.06875 0.00000 0.00000 0.00003 0.00003 2.06879 A2 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A3 2.09660 0.00000 0.00000 -0.00003 -0.00003 2.09657 A4 2.06883 0.00000 0.00000 -0.00003 -0.00003 2.06881 A5 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09083 A6 2.09651 0.00000 0.00000 0.00003 0.00003 2.09654 A7 2.10522 0.00000 0.00000 -0.00011 -0.00011 2.10510 A8 2.07653 0.00000 0.00000 -0.00003 -0.00003 2.07650 A9 1.69924 0.00000 0.00000 0.00001 0.00001 1.69925 A10 2.02396 0.00000 0.00000 0.00003 0.00003 2.02399 A11 1.64468 0.00000 0.00000 0.00030 0.00030 1.64497 A12 1.73718 0.00000 0.00000 -0.00003 -0.00003 1.73715 A13 1.96914 0.00000 0.00000 0.00000 0.00000 1.96914 A14 1.88525 0.00000 0.00000 -0.00007 -0.00007 1.88518 A15 1.92300 0.00000 0.00000 0.00005 0.00005 1.92305 A16 1.90576 0.00000 0.00000 0.00000 0.00000 1.90576 A17 1.93717 0.00000 0.00000 -0.00002 -0.00002 1.93715 A18 1.83804 0.00000 0.00000 0.00004 0.00004 1.83809 A19 1.96916 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.90573 0.00000 0.00000 0.00002 0.00002 1.90575 A21 1.93714 0.00000 0.00000 0.00000 0.00000 1.93714 A22 1.88504 0.00000 0.00000 0.00008 0.00008 1.88512 A23 1.92315 0.00000 0.00000 -0.00007 -0.00007 1.92308 A24 1.83813 0.00000 0.00000 -0.00003 -0.00003 1.83810 A25 2.10487 0.00000 0.00000 0.00015 0.00015 2.10502 A26 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A27 1.69946 0.00000 0.00000 -0.00018 -0.00018 1.69928 A28 2.02405 0.00000 0.00000 -0.00003 -0.00003 2.02402 A29 1.64527 0.00000 0.00000 -0.00020 -0.00020 1.64508 A30 1.73691 0.00000 0.00000 0.00011 0.00011 1.73702 A31 1.92828 0.00000 0.00000 0.00006 0.00006 1.92834 A32 1.91834 0.00001 0.00000 0.00005 0.00005 1.91840 A33 1.91837 -0.00001 0.00000 0.00000 0.00000 1.91837 A34 1.91307 -0.00001 0.00000 -0.00017 -0.00017 1.91290 A35 1.91291 0.00000 0.00000 0.00014 0.00014 1.91305 A36 1.87203 0.00001 0.00000 -0.00008 -0.00009 1.87194 A37 1.86864 0.00000 0.00000 -0.00008 -0.00008 1.86856 A38 1.54518 0.00000 0.00000 -0.00016 -0.00016 1.54502 A39 1.78652 -0.00001 0.00000 -0.00005 -0.00005 1.78647 A40 2.21771 0.00000 0.00000 0.00015 0.00015 2.21786 A41 1.90148 0.00000 0.00000 -0.00012 -0.00012 1.90135 A42 2.03554 0.00000 0.00000 0.00014 0.00014 2.03568 A43 1.86847 0.00000 0.00000 0.00009 0.00009 1.86856 A44 1.54475 0.00000 0.00000 0.00032 0.00032 1.54507 A45 1.78696 -0.00001 0.00000 -0.00042 -0.00042 1.78653 A46 2.21790 0.00000 0.00000 -0.00016 -0.00016 2.21774 A47 1.90139 0.00001 0.00000 0.00001 0.00001 1.90140 A48 2.03557 0.00000 0.00000 0.00013 0.00013 2.03570 A49 1.84845 -0.00002 0.00000 -0.00038 -0.00038 1.84807 A50 1.84831 0.00000 0.00000 -0.00015 -0.00015 1.84816 D1 -0.00027 0.00000 0.00000 0.00011 0.00011 -0.00016 D2 -2.89471 0.00000 0.00000 0.00013 0.00013 -2.89459 D3 2.89420 0.00000 0.00000 0.00017 0.00017 2.89437 D4 -0.00024 0.00000 0.00000 0.00019 0.00019 -0.00005 D5 -0.58342 0.00000 0.00000 0.00025 0.00025 -0.58316 D6 2.98794 0.00000 0.00000 -0.00004 -0.00004 2.98790 D7 1.15180 0.00000 0.00000 -0.00006 -0.00006 1.15175 D8 2.80613 0.00000 0.00000 0.00019 0.00019 2.80632 D9 0.09430 0.00000 0.00000 -0.00010 -0.00010 0.09420 D10 -1.74183 0.00000 0.00000 -0.00012 -0.00012 -1.74195 D11 0.58300 0.00000 0.00000 0.00018 0.00018 0.58318 D12 -2.98778 0.00000 0.00000 -0.00011 -0.00011 -2.98789 D13 -1.15145 0.00000 0.00000 -0.00016 -0.00016 -1.15161 D14 -2.80656 0.00000 0.00000 0.00015 0.00015 -2.80641 D15 -0.09416 0.00000 0.00000 -0.00014 -0.00014 -0.09429 D16 1.74217 0.00000 0.00000 -0.00018 -0.00018 1.74199 D17 -0.55143 0.00000 0.00000 -0.00085 -0.00085 -0.55227 D18 1.55680 0.00000 0.00000 -0.00090 -0.00090 1.55591 D19 -2.72721 0.00000 0.00000 -0.00086 -0.00086 -2.72807 D20 3.00704 0.00000 0.00000 -0.00055 -0.00055 3.00649 D21 -1.16791 0.00000 0.00000 -0.00060 -0.00060 -1.16851 D22 0.83126 0.00000 0.00000 -0.00056 -0.00056 0.83070 D23 1.21365 0.00000 0.00000 -0.00067 -0.00067 1.21298 D24 -2.96130 0.00000 0.00000 -0.00072 -0.00072 -2.96203 D25 -0.96213 0.00000 0.00000 -0.00068 -0.00068 -0.96282 D26 0.99668 0.00000 0.00000 -0.00023 -0.00023 0.99644 D27 -3.04336 0.00000 0.00000 -0.00027 -0.00027 -3.04362 D28 -1.00206 0.00000 0.00000 -0.00010 -0.00010 -1.00215 D29 -1.12629 0.00000 0.00000 -0.00018 -0.00018 -1.12647 D30 1.11686 0.00000 0.00000 -0.00021 -0.00021 1.11665 D31 -3.12503 0.00000 0.00000 -0.00004 -0.00004 -3.12506 D32 3.11082 0.00000 0.00000 -0.00027 -0.00027 3.11055 D33 -0.92921 0.00000 0.00000 -0.00030 -0.00030 -0.92952 D34 1.11208 0.00000 0.00000 -0.00013 -0.00013 1.11195 D35 -0.00156 0.00000 0.00000 0.00113 0.00113 -0.00043 D36 2.09465 0.00000 0.00000 0.00124 0.00124 2.09589 D37 -2.16978 0.00000 0.00000 0.00122 0.00122 -2.16856 D38 -2.09804 0.00000 0.00000 0.00122 0.00122 -2.09683 D39 -0.00183 0.00000 0.00000 0.00133 0.00133 -0.00050 D40 2.01692 0.00000 0.00000 0.00130 0.00130 2.01823 D41 2.16647 0.00000 0.00000 0.00118 0.00118 2.16765 D42 -2.02050 0.00000 0.00000 0.00129 0.00129 -2.01921 D43 -0.00175 0.00000 0.00000 0.00126 0.00126 -0.00049 D44 0.55382 0.00000 0.00000 -0.00092 -0.00092 0.55289 D45 -3.00523 0.00000 0.00000 -0.00063 -0.00063 -3.00586 D46 -1.21183 0.00000 0.00000 -0.00061 -0.00061 -1.21244 D47 -1.55425 0.00000 0.00000 -0.00100 -0.00100 -1.55524 D48 1.16989 0.00000 0.00000 -0.00071 -0.00071 1.16919 D49 2.96330 0.00000 0.00000 -0.00069 -0.00069 2.96261 D50 2.72970 0.00000 0.00000 -0.00097 -0.00097 2.72873 D51 -0.82935 0.00000 0.00000 -0.00068 -0.00068 -0.83003 D52 0.96406 0.00000 0.00000 -0.00066 -0.00066 0.96339 D53 -0.99576 0.00000 0.00000 -0.00030 -0.00030 -0.99606 D54 3.04428 0.00000 0.00000 -0.00039 -0.00039 3.04390 D55 1.00295 0.00000 0.00000 -0.00049 -0.00049 1.00246 D56 1.12701 0.00000 0.00000 -0.00022 -0.00022 1.12680 D57 -1.11613 0.00000 0.00000 -0.00031 -0.00031 -1.11644 D58 3.12572 0.00000 0.00000 -0.00041 -0.00041 3.12531 D59 -3.10991 0.00000 0.00000 -0.00027 -0.00027 -3.11019 D60 0.93013 0.00000 0.00000 -0.00036 -0.00036 0.92977 D61 -1.11121 0.00000 0.00000 -0.00046 -0.00046 -1.11167 D62 1.78781 0.00000 0.00000 -0.00203 -0.00203 1.78578 D63 -2.37285 -0.00001 0.00000 -0.00204 -0.00204 -2.37489 D64 -0.29727 -0.00001 0.00000 -0.00201 -0.00201 -0.29928 D65 -1.78791 -0.00001 0.00000 0.00204 0.00204 -1.78587 D66 2.37284 0.00000 0.00000 0.00188 0.00188 2.37472 D67 0.29715 0.00001 0.00000 0.00206 0.00206 0.29920 D68 -0.00055 0.00000 0.00000 0.00032 0.00032 -0.00023 D69 -1.77033 0.00000 0.00000 -0.00011 -0.00011 -1.77044 D70 1.91980 -0.00001 0.00000 -0.00012 -0.00012 1.91968 D71 1.76987 0.00000 0.00000 0.00011 0.00011 1.76998 D72 0.00009 0.00000 0.00000 -0.00032 -0.00032 -0.00023 D73 -2.59297 -0.00001 0.00000 -0.00033 -0.00033 -2.59330 D74 -1.92052 0.00000 0.00000 0.00047 0.00047 -1.92004 D75 2.59289 0.00000 0.00000 0.00004 0.00004 2.59293 D76 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00013 D77 -2.15904 0.00000 0.00000 -0.00114 -0.00114 -2.16018 D78 -0.18451 0.00000 0.00000 -0.00130 -0.00130 -0.18581 D79 2.47272 0.00000 0.00000 -0.00097 -0.00097 2.47176 D80 2.15931 0.00000 0.00000 0.00110 0.00110 2.16041 D81 0.18480 0.00000 0.00000 0.00120 0.00119 0.18599 D82 -2.47272 0.00000 0.00000 0.00128 0.00128 -2.47144 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003344 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-5.707186D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785058 -0.705792 1.528147 2 6 0 -0.785157 0.704850 1.528660 3 6 0 -1.106214 1.365928 0.356977 4 6 0 -2.114642 0.778847 -0.608255 5 6 0 -2.114871 -0.778261 -0.608542 6 6 0 -1.106210 -1.366033 0.356029 7 1 0 -0.321052 -1.245880 2.348574 8 1 0 -0.321267 1.244391 2.349510 9 1 0 -0.969336 2.444324 0.305621 10 1 0 -3.110527 1.139833 -0.319974 11 1 0 -3.110724 -1.139050 -0.319894 12 1 0 -0.969222 -2.444372 0.303799 13 1 0 -1.945045 1.172146 -1.618724 14 1 0 -1.945883 -1.171229 -1.619236 15 6 0 2.579480 -0.000343 0.174067 16 6 0 0.715671 -0.691556 -0.870446 17 6 0 0.715806 0.692333 -0.869750 18 1 0 3.469422 -0.000050 -0.480537 19 1 0 0.385143 -1.342750 -1.667368 20 1 0 0.385559 1.344296 -1.666167 21 1 0 2.878244 -0.000862 1.226289 22 8 0 1.780932 1.143978 -0.094161 23 8 0 1.780851 -1.144133 -0.095427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410641 0.000000 3 C 2.401417 1.383092 0.000000 4 C 2.921671 2.517819 1.514353 0.000000 5 C 2.517756 2.921539 2.558742 1.557108 0.000000 6 C 1.383083 2.401394 2.731961 2.558767 1.514355 7 H 1.086322 2.166333 3.377052 4.007408 3.490127 8 H 2.166322 1.086321 2.145018 3.490172 4.007270 9 H 3.384045 2.134366 1.088261 2.218267 3.540198 10 H 3.497097 3.002334 2.127593 1.097818 2.180296 11 H 3.001948 3.496481 3.278891 2.180289 1.097820 12 H 2.134387 3.384045 3.813133 3.540193 2.218288 13 H 3.843828 3.386699 2.155129 1.097494 2.203042 14 H 3.386764 3.843984 3.323798 2.203034 1.097489 15 C 3.694768 3.694997 3.935034 4.822234 4.822298 16 C 2.829423 3.155652 3.009829 3.200234 2.843955 17 C 3.155512 2.829385 2.297465 2.843818 3.200563 18 H 4.757466 4.757647 4.848069 5.639571 5.639710 19 H 3.462139 3.972010 3.695816 3.445550 2.773054 20 H 3.972007 3.462136 2.513755 2.773069 3.446152 21 H 3.742703 3.742988 4.301131 5.376096 5.376072 22 O 3.554973 3.067767 2.930597 3.946278 4.374571 23 O 3.067902 3.555389 3.852301 4.374438 3.946365 6 7 8 9 10 6 C 0.000000 7 H 2.145028 0.000000 8 H 3.377043 2.490271 0.000000 9 H 3.813148 4.267497 2.457095 0.000000 10 H 3.279273 4.538055 3.862260 2.584137 0.000000 11 H 2.127550 3.861916 4.537354 4.221064 2.278883 12 H 1.088259 2.457156 4.267523 4.888697 4.221470 13 H 3.323499 4.921753 4.288211 2.504706 1.745320 14 H 2.155150 4.288259 4.921946 4.210813 2.895771 15 C 3.934785 3.833136 3.833569 4.311357 5.824110 16 C 2.297479 3.426975 3.897595 3.749150 4.277475 17 C 3.009841 3.897352 3.426941 2.700125 3.891444 18 H 4.847903 4.891182 4.891536 5.127922 6.679884 19 H 2.513724 4.078711 4.829868 4.479870 4.494263 20 H 3.696015 4.829747 4.078633 2.633202 3.751887 21 H 4.300804 3.611799 3.612360 4.650853 6.289475 22 O 3.852066 4.012071 3.225035 3.068339 4.896670 23 O 2.930558 3.225134 4.012688 4.538876 5.403009 11 12 13 14 15 11 H 0.000000 12 H 2.584354 0.000000 13 H 2.896099 4.210406 0.000000 14 H 1.745331 2.504560 2.343375 0.000000 15 C 5.824008 4.310846 5.006012 5.006578 0.000000 16 C 3.891613 2.700015 3.333574 2.806180 2.245566 17 C 4.277690 3.749060 2.805586 3.334544 2.245581 18 H 6.679929 5.127520 5.655614 5.656309 1.104764 19 H 3.752101 2.633130 3.428825 2.337823 3.163551 20 H 4.494824 4.479977 2.337435 3.430115 3.163511 21 H 6.289188 4.650239 5.721378 5.721798 1.093816 22 O 5.402913 4.538499 4.025915 4.644910 1.420949 23 O 4.896725 3.068046 4.644124 4.026323 1.420807 16 17 18 19 20 16 C 0.000000 17 C 1.383889 0.000000 18 H 2.865895 2.865883 0.000000 19 H 1.080920 2.210678 3.567099 0.000000 20 H 2.210619 1.080925 3.566959 2.687046 0.000000 21 H 3.090320 3.090313 1.806308 4.048391 4.048362 22 O 2.259775 1.392844 2.075834 3.256843 2.111491 23 O 1.392871 2.259758 2.075695 2.111504 3.256738 21 22 23 21 H 0.000000 22 O 2.063575 0.000000 23 O 2.063559 2.288112 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 -0.813298 -0.705144 1.466600 2 6 0 -0.813508 0.705497 1.466440 3 6 0 -1.101537 1.365995 0.285879 4 6 0 -2.082384 0.778375 -0.707049 5 6 0 -2.082498 -0.778732 -0.706604 6 6 0 -1.101318 -1.365966 0.286228 7 1 0 -0.372508 -1.244807 2.300006 8 1 0 -0.372920 1.245464 2.299754 9 1 0 -0.963344 2.444378 0.237881 10 1 0 -3.086007 1.139416 -0.447057 11 1 0 -3.086049 -1.139467 -0.445901 12 1 0 -0.962842 -2.444318 0.238382 13 1 0 -1.884468 1.171211 -1.712536 14 1 0 -1.885130 -1.172165 -1.711959 15 6 0 2.587937 -0.000059 0.207327 16 6 0 0.754283 -0.691918 -0.888852 17 6 0 0.754303 0.691970 -0.888809 18 1 0 3.495934 -0.000002 -0.421993 19 1 0 0.446339 -1.343516 -1.694445 20 1 0 0.446536 1.343530 -1.694507 21 1 0 2.856995 -0.000056 1.267535 22 8 0 1.797168 1.144070 -0.083792 23 8 0 1.797280 -1.144042 -0.083973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547452 0.9995340 0.9277842 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 649.2894981262 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000009 0.000015 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) = -500.508383887 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 -0.000002924 0.000001475 0.000001307 2 6 0.000001202 -0.000000390 -0.000002672 3 6 -0.000004174 0.000000070 0.000005343 4 6 0.000001444 -0.000001800 -0.000001696 5 6 -0.000000790 -0.000000622 -0.000001052 6 6 0.000001234 0.000000164 -0.000002721 7 1 -0.000001344 0.000000621 -0.000000227 8 1 -0.000001187 0.000000411 0.000000149 9 1 0.000001658 -0.000000181 -0.000002306 10 1 0.000000045 -0.000000489 -0.000000760 11 1 0.000000233 -0.000000283 -0.000002423 12 1 -0.000001781 -0.000000212 0.000001546 13 1 0.000000168 0.000000359 -0.000000868 14 1 0.000001381 0.000000282 -0.000001274 15 6 -0.000006832 0.000047235 0.000000149 16 6 0.000012907 0.000006583 0.000012483 17 6 -0.000000437 0.000000182 -0.000004642 18 1 0.000001834 0.000006546 0.000003094 19 1 0.000005238 0.000001812 -0.000001807 20 1 -0.000003440 0.000002986 0.000003977 21 1 -0.000002572 -0.000004396 0.000001196 22 8 0.000022071 -0.000027505 -0.000003714 23 8 -0.000023932 -0.000032847 -0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047235 RMS 0.000009210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030246 RMS 0.000003803 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 --- -0.03892 0.00043 0.00189 0.00348 0.00534 Eigenvalues --- 0.01337 0.01435 0.01493 0.01598 0.02279 Eigenvalues --- 0.02418 0.02511 0.02779 0.03168 0.03514 Eigenvalues --- 0.03597 0.03984 0.04262 0.04621 0.05115 Eigenvalues --- 0.05132 0.05417 0.06970 0.07110 0.07365 Eigenvalues --- 0.07375 0.07840 0.08406 0.09103 0.09506 Eigenvalues --- 0.09540 0.10082 0.10480 0.10899 0.11676 Eigenvalues --- 0.11713 0.12604 0.14484 0.18510 0.18902 Eigenvalues --- 0.23123 0.25297 0.25727 0.25795 0.28475 Eigenvalues --- 0.29238 0.29736 0.30243 0.31294 0.31685 Eigenvalues --- 0.31832 0.32562 0.33711 0.35081 0.35084 Eigenvalues --- 0.35790 0.35866 0.37256 0.38576 0.38905 Eigenvalues --- 0.41378 0.41463 0.43665 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56604 -0.55805 0.17449 -0.17321 -0.15336 D82 R21 D5 D11 D44 1 0.15166 0.12377 -0.11890 0.11698 0.11245 RFO step: Lambda0=1.785891678D-10 Lambda=-2.96993214D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036435 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66573 0.00000 0.00000 -0.00001 -0.00001 2.66572 R2 2.61365 0.00000 0.00000 0.00001 0.00001 2.61366 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.61367 0.00000 0.00000 0.00000 0.00000 2.61366 R5 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R6 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R7 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R8 4.34158 0.00000 0.00000 -0.00007 -0.00007 4.34151 R9 2.94251 0.00000 0.00000 0.00000 0.00000 2.94250 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.07396 0.00000 0.00000 -0.00001 -0.00001 2.07395 R12 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R15 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R16 4.34161 0.00000 0.00000 0.00005 0.00005 4.34166 R17 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 R18 2.06701 0.00000 0.00000 0.00000 0.00000 2.06702 R19 2.68520 -0.00003 0.00000 -0.00021 -0.00021 2.68500 R20 2.68494 0.00003 0.00000 0.00022 0.00022 2.68516 R21 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R22 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R23 2.63214 -0.00001 0.00000 -0.00006 -0.00006 2.63208 R24 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R25 2.63209 0.00000 0.00000 0.00003 0.00003 2.63212 A1 2.06879 0.00000 0.00000 0.00002 0.00002 2.06881 A2 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09084 A3 2.09657 0.00000 0.00000 -0.00003 -0.00003 2.09654 A4 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06878 A5 2.09083 0.00000 0.00000 0.00001 0.00001 2.09085 A6 2.09654 0.00000 0.00000 0.00003 0.00003 2.09657 A7 2.10510 0.00000 0.00000 -0.00009 -0.00009 2.10501 A8 2.07650 0.00000 0.00000 0.00003 0.00003 2.07653 A9 1.69925 0.00000 0.00000 0.00007 0.00007 1.69932 A10 2.02399 0.00000 0.00000 0.00002 0.00002 2.02402 A11 1.64497 0.00000 0.00000 0.00011 0.00011 1.64509 A12 1.73715 0.00000 0.00000 -0.00010 -0.00010 1.73705 A13 1.96914 0.00000 0.00000 0.00002 0.00002 1.96916 A14 1.88518 0.00000 0.00000 -0.00006 -0.00006 1.88512 A15 1.92305 0.00000 0.00000 0.00004 0.00004 1.92309 A16 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90575 A17 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A18 1.83809 0.00000 0.00000 0.00002 0.00002 1.83811 A19 1.96917 0.00000 0.00000 -0.00002 -0.00002 1.96915 A20 1.90575 0.00000 0.00000 0.00001 0.00001 1.90576 A21 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A22 1.88512 0.00000 0.00000 0.00006 0.00006 1.88518 A23 1.92308 0.00000 0.00000 -0.00003 -0.00003 1.92305 A24 1.83810 0.00000 0.00000 -0.00002 -0.00002 1.83808 A25 2.10502 0.00000 0.00000 0.00008 0.00008 2.10510 A26 2.07655 0.00000 0.00000 -0.00003 -0.00003 2.07652 A27 1.69928 0.00000 0.00000 -0.00003 -0.00003 1.69925 A28 2.02402 0.00000 0.00000 -0.00002 -0.00002 2.02400 A29 1.64508 0.00000 0.00000 -0.00012 -0.00012 1.64496 A30 1.73702 0.00000 0.00000 0.00009 0.00009 1.73710 A31 1.92834 0.00000 0.00000 -0.00001 -0.00001 1.92832 A32 1.91840 -0.00001 0.00000 -0.00002 -0.00002 1.91838 A33 1.91837 0.00001 0.00000 0.00002 0.00002 1.91839 A34 1.91290 0.00000 0.00000 0.00012 0.00012 1.91302 A35 1.91305 -0.00001 0.00000 -0.00013 -0.00013 1.91292 A36 1.87194 0.00000 0.00000 0.00003 0.00003 1.87197 A37 1.86856 0.00000 0.00000 -0.00002 -0.00002 1.86853 A38 1.54502 0.00000 0.00000 -0.00005 -0.00005 1.54498 A39 1.78647 0.00000 0.00000 0.00012 0.00012 1.78659 A40 2.21786 0.00000 0.00000 -0.00007 -0.00007 2.21779 A41 1.90135 0.00001 0.00000 0.00005 0.00005 1.90141 A42 2.03568 0.00000 0.00000 -0.00001 -0.00001 2.03568 A43 1.86856 0.00000 0.00000 0.00002 0.00002 1.86858 A44 1.54507 0.00000 0.00000 0.00003 0.00003 1.54510 A45 1.78653 0.00000 0.00000 -0.00003 -0.00003 1.78651 A46 2.21774 0.00000 0.00000 0.00006 0.00006 2.21780 A47 1.90140 0.00000 0.00000 -0.00003 -0.00003 1.90138 A48 2.03570 0.00000 0.00000 -0.00005 -0.00005 2.03564 A49 1.84807 0.00001 0.00000 0.00011 0.00011 1.84818 A50 1.84816 -0.00001 0.00000 -0.00004 -0.00004 1.84812 D1 -0.00016 0.00000 0.00000 0.00025 0.00025 0.00009 D2 -2.89459 0.00000 0.00000 0.00018 0.00018 -2.89441 D3 2.89437 0.00000 0.00000 0.00017 0.00017 2.89455 D4 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D5 -0.58316 0.00000 0.00000 0.00001 0.00001 -0.58315 D6 2.98790 0.00000 0.00000 -0.00005 -0.00005 2.98785 D7 1.15175 0.00000 0.00000 -0.00012 -0.00012 1.15162 D8 2.80632 0.00000 0.00000 0.00009 0.00009 2.80641 D9 0.09420 0.00000 0.00000 0.00003 0.00003 0.09423 D10 -1.74195 0.00000 0.00000 -0.00005 -0.00005 -1.74200 D11 0.58318 0.00000 0.00000 0.00006 0.00006 0.58323 D12 -2.98789 0.00000 0.00000 -0.00004 -0.00004 -2.98793 D13 -1.15161 0.00000 0.00000 -0.00010 -0.00010 -1.15171 D14 -2.80641 0.00000 0.00000 0.00013 0.00013 -2.80628 D15 -0.09429 0.00000 0.00000 0.00003 0.00003 -0.09426 D16 1.74199 0.00000 0.00000 -0.00003 -0.00003 1.74196 D17 -0.55227 0.00000 0.00000 -0.00066 -0.00066 -0.55293 D18 1.55591 0.00000 0.00000 -0.00070 -0.00070 1.55520 D19 -2.72807 0.00000 0.00000 -0.00069 -0.00069 -2.72876 D20 3.00649 0.00000 0.00000 -0.00057 -0.00057 3.00592 D21 -1.16851 0.00000 0.00000 -0.00062 -0.00062 -1.16913 D22 0.83070 0.00000 0.00000 -0.00060 -0.00060 0.83009 D23 1.21298 0.00000 0.00000 -0.00052 -0.00052 1.21246 D24 -2.96203 0.00000 0.00000 -0.00057 -0.00057 -2.96259 D25 -0.96282 0.00000 0.00000 -0.00056 -0.00056 -0.96337 D26 0.99644 0.00000 0.00000 -0.00038 -0.00038 0.99606 D27 -3.04362 0.00000 0.00000 -0.00030 -0.00030 -3.04392 D28 -1.00215 0.00000 0.00000 -0.00035 -0.00035 -1.00250 D29 -1.12647 0.00000 0.00000 -0.00032 -0.00032 -1.12679 D30 1.11665 0.00000 0.00000 -0.00024 -0.00024 1.11641 D31 -3.12506 0.00000 0.00000 -0.00029 -0.00029 -3.12535 D32 3.11055 0.00000 0.00000 -0.00035 -0.00035 3.11019 D33 -0.92952 0.00000 0.00000 -0.00027 -0.00027 -0.92979 D34 1.11195 0.00000 0.00000 -0.00032 -0.00032 1.11163 D35 -0.00043 0.00000 0.00000 0.00086 0.00086 0.00043 D36 2.09589 0.00000 0.00000 0.00093 0.00093 2.09682 D37 -2.16856 0.00000 0.00000 0.00091 0.00091 -2.16765 D38 -2.09683 0.00000 0.00000 0.00094 0.00094 -2.09589 D39 -0.00050 0.00000 0.00000 0.00100 0.00100 0.00050 D40 2.01823 0.00000 0.00000 0.00098 0.00098 2.01921 D41 2.16765 0.00000 0.00000 0.00092 0.00092 2.16856 D42 -2.01921 0.00000 0.00000 0.00099 0.00099 -2.01823 D43 -0.00049 0.00000 0.00000 0.00097 0.00097 0.00048 D44 0.55289 0.00000 0.00000 -0.00062 -0.00062 0.55228 D45 -3.00586 0.00000 0.00000 -0.00056 -0.00056 -3.00642 D46 -1.21244 0.00000 0.00000 -0.00053 -0.00053 -1.21297 D47 -1.55524 0.00000 0.00000 -0.00065 -0.00065 -1.55590 D48 1.16919 0.00000 0.00000 -0.00060 -0.00060 1.16859 D49 2.96261 0.00000 0.00000 -0.00056 -0.00056 2.96205 D50 2.72873 0.00000 0.00000 -0.00065 -0.00065 2.72808 D51 -0.83003 0.00000 0.00000 -0.00059 -0.00059 -0.83061 D52 0.96339 0.00000 0.00000 -0.00055 -0.00055 0.96284 D53 -0.99606 0.00000 0.00000 -0.00037 -0.00037 -0.99643 D54 3.04390 0.00000 0.00000 -0.00027 -0.00027 3.04362 D55 1.00246 0.00000 0.00000 -0.00026 -0.00026 1.00219 D56 1.12680 0.00000 0.00000 -0.00032 -0.00032 1.12648 D57 -1.11644 0.00000 0.00000 -0.00022 -0.00022 -1.11666 D58 3.12531 0.00000 0.00000 -0.00021 -0.00021 3.12510 D59 -3.11019 0.00000 0.00000 -0.00035 -0.00035 -3.11054 D60 0.92977 0.00000 0.00000 -0.00026 -0.00026 0.92951 D61 -1.11167 0.00000 0.00000 -0.00025 -0.00025 -1.11192 D62 1.78578 0.00001 0.00000 0.00045 0.00045 1.78623 D63 -2.37489 0.00000 0.00000 0.00050 0.00050 -2.37439 D64 -0.29928 0.00000 0.00000 0.00043 0.00043 -0.29885 D65 -1.78587 0.00000 0.00000 -0.00029 -0.00029 -1.78616 D66 2.37472 0.00000 0.00000 -0.00020 -0.00020 2.37452 D67 0.29920 0.00000 0.00000 -0.00029 -0.00029 0.29891 D68 -0.00023 0.00000 0.00000 0.00044 0.00044 0.00021 D69 -1.77044 0.00000 0.00000 0.00035 0.00035 -1.77008 D70 1.91968 0.00000 0.00000 0.00041 0.00041 1.92009 D71 1.76998 0.00000 0.00000 0.00033 0.00033 1.77031 D72 -0.00023 0.00000 0.00000 0.00024 0.00024 0.00001 D73 -2.59330 0.00000 0.00000 0.00030 0.00030 -2.59300 D74 -1.92004 0.00000 0.00000 0.00029 0.00029 -1.91976 D75 2.59293 0.00000 0.00000 0.00020 0.00020 2.59313 D76 -0.00013 0.00000 0.00000 0.00025 0.00025 0.00012 D77 -2.16018 0.00000 0.00000 -0.00001 -0.00001 -2.16019 D78 -0.18581 0.00000 0.00000 0.00004 0.00004 -0.18577 D79 2.47176 0.00000 0.00000 -0.00002 -0.00002 2.47174 D80 2.16041 0.00000 0.00000 -0.00040 -0.00040 2.16001 D81 0.18599 0.00000 0.00000 -0.00040 -0.00040 0.18559 D82 -2.47144 0.00000 0.00000 -0.00039 -0.00039 -2.47183 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001740 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.475983D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,17) 2.2975 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5571 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0975 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0975 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R16 R(6,16) 2.2975 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1048 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0938 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4209 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4208 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3839 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0809 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5328 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7969 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1246 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.534 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.796 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6134 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.9745 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.36 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9662 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.2501 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.5314 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8235 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0129 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.1827 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1921 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9905 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.3146 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.825 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1915 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9902 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0093 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.1845 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3156 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6088 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9773 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3617 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.968 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.256 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.5237 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.4855 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.916 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.9147 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.6011 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.6098 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2544 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.0605 -DE/DX = 0.0 ! ! A38 A(6,16,19) 88.5234 -DE/DX = 0.0 ! ! A39 A(6,16,23) 102.3572 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.0739 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9395 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.6361 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0605 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5258 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.3609 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.0673 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9423 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.6367 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8865 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8918 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0091 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.8475 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.8355 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.4128 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.194 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.9902 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 160.7904 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.3972 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -99.8066 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.4137 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1934 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.9824 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -160.7955 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4026 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 99.8084 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.6428 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.1469 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -156.3069 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.2594 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.9509 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 47.5953 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 69.4987 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.7116 -DE/DX = 0.0 ! ! D25 D(17,3,4,13) -55.1654 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0919 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.3866 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -57.4192 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.5419 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 63.9796 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) -179.053 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.2211 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) -53.2574 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) 63.71 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0247 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.0859 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -124.2496 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1393 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0287 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6358 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 124.1969 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6925 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0279 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.6785 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.2231 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -69.4677 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.1089 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 66.9895 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 169.7449 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 156.3447 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -47.5569 -DE/DX = 0.0 ! ! D52 D(14,5,6,16) 55.1985 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -57.0699 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 174.4024 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) 57.4365 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 64.5606 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -63.9671 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) 179.067 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.2006 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) 53.2718 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) -63.6941 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.3177 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.0712 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.1472 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.3226 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.0616 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.1432 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0132 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) -101.4387 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) 109.9896 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 101.4123 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0133 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5849 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) -110.0105 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.564 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0077 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) -123.769 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.6459 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6213 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) 123.7826 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.6567 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -141.6029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785058 -0.705792 1.528147 2 6 0 -0.785157 0.704850 1.528660 3 6 0 -1.106214 1.365928 0.356977 4 6 0 -2.114642 0.778847 -0.608255 5 6 0 -2.114871 -0.778261 -0.608542 6 6 0 -1.106210 -1.366033 0.356029 7 1 0 -0.321052 -1.245880 2.348574 8 1 0 -0.321267 1.244391 2.349510 9 1 0 -0.969336 2.444324 0.305621 10 1 0 -3.110527 1.139833 -0.319974 11 1 0 -3.110724 -1.139050 -0.319894 12 1 0 -0.969222 -2.444372 0.303799 13 1 0 -1.945045 1.172146 -1.618724 14 1 0 -1.945883 -1.171229 -1.619236 15 6 0 2.579480 -0.000343 0.174067 16 6 0 0.715671 -0.691556 -0.870446 17 6 0 0.715806 0.692333 -0.869750 18 1 0 3.469422 -0.000050 -0.480537 19 1 0 0.385143 -1.342750 -1.667368 20 1 0 0.385559 1.344296 -1.666167 21 1 0 2.878244 -0.000862 1.226289 22 8 0 1.780932 1.143978 -0.094161 23 8 0 1.780851 -1.144133 -0.095427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410641 0.000000 3 C 2.401417 1.383092 0.000000 4 C 2.921671 2.517819 1.514353 0.000000 5 C 2.517756 2.921539 2.558742 1.557108 0.000000 6 C 1.383083 2.401394 2.731961 2.558767 1.514355 7 H 1.086322 2.166333 3.377052 4.007408 3.490127 8 H 2.166322 1.086321 2.145018 3.490172 4.007270 9 H 3.384045 2.134366 1.088261 2.218267 3.540198 10 H 3.497097 3.002334 2.127593 1.097818 2.180296 11 H 3.001948 3.496481 3.278891 2.180289 1.097820 12 H 2.134387 3.384045 3.813133 3.540193 2.218288 13 H 3.843828 3.386699 2.155129 1.097494 2.203042 14 H 3.386764 3.843984 3.323798 2.203034 1.097489 15 C 3.694768 3.694997 3.935034 4.822234 4.822298 16 C 2.829423 3.155652 3.009829 3.200234 2.843955 17 C 3.155512 2.829385 2.297465 2.843818 3.200563 18 H 4.757466 4.757647 4.848069 5.639571 5.639710 19 H 3.462139 3.972010 3.695816 3.445550 2.773054 20 H 3.972007 3.462136 2.513755 2.773069 3.446152 21 H 3.742703 3.742988 4.301131 5.376096 5.376072 22 O 3.554973 3.067767 2.930597 3.946278 4.374571 23 O 3.067902 3.555389 3.852301 4.374438 3.946365 6 7 8 9 10 6 C 0.000000 7 H 2.145028 0.000000 8 H 3.377043 2.490271 0.000000 9 H 3.813148 4.267497 2.457095 0.000000 10 H 3.279273 4.538055 3.862260 2.584137 0.000000 11 H 2.127550 3.861916 4.537354 4.221064 2.278883 12 H 1.088259 2.457156 4.267523 4.888697 4.221470 13 H 3.323499 4.921753 4.288211 2.504706 1.745320 14 H 2.155150 4.288259 4.921946 4.210813 2.895771 15 C 3.934785 3.833136 3.833569 4.311357 5.824110 16 C 2.297479 3.426975 3.897595 3.749150 4.277475 17 C 3.009841 3.897352 3.426941 2.700125 3.891444 18 H 4.847903 4.891182 4.891536 5.127922 6.679884 19 H 2.513724 4.078711 4.829868 4.479870 4.494263 20 H 3.696015 4.829747 4.078633 2.633202 3.751887 21 H 4.300804 3.611799 3.612360 4.650853 6.289475 22 O 3.852066 4.012071 3.225035 3.068339 4.896670 23 O 2.930558 3.225134 4.012688 4.538876 5.403009 11 12 13 14 15 11 H 0.000000 12 H 2.584354 0.000000 13 H 2.896099 4.210406 0.000000 14 H 1.745331 2.504560 2.343375 0.000000 15 C 5.824008 4.310846 5.006012 5.006578 0.000000 16 C 3.891613 2.700015 3.333574 2.806180 2.245566 17 C 4.277690 3.749060 2.805586 3.334544 2.245581 18 H 6.679929 5.127520 5.655614 5.656309 1.104764 19 H 3.752101 2.633130 3.428825 2.337823 3.163551 20 H 4.494824 4.479977 2.337435 3.430115 3.163511 21 H 6.289188 4.650239 5.721378 5.721798 1.093816 22 O 5.402913 4.538499 4.025915 4.644910 1.420949 23 O 4.896725 3.068046 4.644124 4.026323 1.420807 16 17 18 19 20 16 C 0.000000 17 C 1.383889 0.000000 18 H 2.865895 2.865883 0.000000 19 H 1.080920 2.210678 3.567099 0.000000 20 H 2.210619 1.080925 3.566959 2.687046 0.000000 21 H 3.090320 3.090313 1.806308 4.048391 4.048362 22 O 2.259775 1.392844 2.075834 3.256843 2.111491 23 O 1.392871 2.259758 2.075695 2.111504 3.256738 21 22 23 21 H 0.000000 22 O 2.063575 0.000000 23 O 2.063559 2.288112 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 -0.813298 -0.705144 1.466600 2 6 0 -0.813508 0.705497 1.466440 3 6 0 -1.101537 1.365995 0.285879 4 6 0 -2.082384 0.778375 -0.707049 5 6 0 -2.082498 -0.778732 -0.706604 6 6 0 -1.101318 -1.365966 0.286228 7 1 0 -0.372508 -1.244807 2.300006 8 1 0 -0.372920 1.245464 2.299754 9 1 0 -0.963344 2.444378 0.237881 10 1 0 -3.086007 1.139416 -0.447057 11 1 0 -3.086049 -1.139467 -0.445901 12 1 0 -0.962842 -2.444318 0.238382 13 1 0 -1.884468 1.171211 -1.712536 14 1 0 -1.885130 -1.172165 -1.711959 15 6 0 2.587937 -0.000059 0.207327 16 6 0 0.754283 -0.691918 -0.888852 17 6 0 0.754303 0.691970 -0.888809 18 1 0 3.495934 -0.000002 -0.421993 19 1 0 0.446339 -1.343516 -1.694445 20 1 0 0.446536 1.343530 -1.694507 21 1 0 2.856995 -0.000056 1.267535 22 8 0 1.797168 1.144070 -0.083792 23 8 0 1.797280 -1.144042 -0.083973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547452 0.9995340 0.9277842 ********************************************************************** 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 -19.16864 -10.28694 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10231 -1.00661 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60759 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52829 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43964 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37930 -0.36246 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32860 -0.32225 -0.31697 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19094 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13047 0.13363 0.14443 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17500 0.17941 0.19728 Alpha virt. eigenvalues -- 0.20329 0.21186 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31538 0.32650 0.37445 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50197 0.52860 Alpha virt. eigenvalues -- 0.53151 0.54532 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68524 0.71908 0.73180 0.73722 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80002 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83240 0.83401 0.84294 0.84681 0.86690 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88319 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93422 0.93754 0.96259 0.97252 1.00716 Alpha virt. eigenvalues -- 1.03545 1.05397 1.10862 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13934 1.17504 1.18894 1.24360 1.26859 Alpha virt. eigenvalues -- 1.29166 1.29973 1.35117 1.35529 1.39204 Alpha virt. eigenvalues -- 1.41890 1.43946 1.46726 1.52507 1.53451 Alpha virt. eigenvalues -- 1.58714 1.61230 1.63173 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69285 1.72603 1.75015 1.82863 1.84220 Alpha virt. eigenvalues -- 1.84838 1.87496 1.87889 1.89312 1.89465 Alpha virt. eigenvalues -- 1.92897 1.92921 1.94403 1.94935 1.96436 Alpha virt. eigenvalues -- 1.97912 2.00675 2.00979 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05549 2.08379 2.10160 2.14053 2.17035 Alpha virt. eigenvalues -- 2.17827 2.24472 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29988 2.32020 2.33738 2.36659 2.37549 Alpha virt. eigenvalues -- 2.38345 2.41931 2.42922 2.45239 2.45488 Alpha virt. eigenvalues -- 2.47735 2.48476 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55448 2.55599 2.58406 2.59135 2.59525 Alpha virt. eigenvalues -- 2.61308 2.62670 2.65632 2.70684 2.73183 Alpha virt. eigenvalues -- 2.74072 2.74485 2.76870 2.77475 2.77828 Alpha virt. eigenvalues -- 2.78806 2.85036 2.86851 2.89115 2.92680 Alpha virt. eigenvalues -- 2.96295 2.98242 3.05994 3.08745 3.13860 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28326 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06085 4.19339 Alpha virt. eigenvalues -- 4.25311 4.38480 4.40768 4.48632 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69346 4.78009 5.04299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16864 -10.28694 -10.23783 -10.23722 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00022 0.00033 3 2PX 0.00007 0.00002 -0.00004 -0.00010 0.00005 4 2PY -0.00001 0.00000 -0.00002 -0.00005 -0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00013 -0.00014 6 3S -0.00089 0.00030 0.00061 0.00020 -0.00044 7 3PX -0.00011 0.00002 0.00005 0.00015 -0.00042 8 3PY -0.00029 0.00008 -0.00014 0.00021 -0.00129 9 3PZ 0.00032 -0.00004 -0.00014 -0.00013 -0.00061 10 4XX 0.00008 0.00001 -0.00003 -0.00016 0.00016 11 4YY 0.00005 0.00001 0.00000 -0.00014 0.00015 12 4ZZ 0.00004 0.00001 0.00001 -0.00017 0.00014 13 4XY -0.00001 0.00001 -0.00002 0.00004 -0.00009 14 4XZ -0.00002 -0.00001 0.00002 -0.00004 0.00002 15 4YZ 0.00001 0.00000 -0.00001 0.00006 -0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00033 18 2PX -0.00003 0.00006 -0.00004 -0.00010 -0.00005 19 2PY -0.00001 0.00001 0.00002 0.00005 -0.00003 20 2PZ 0.00001 -0.00002 -0.00004 0.00013 0.00014 21 3S 0.00084 -0.00044 0.00061 0.00019 0.00044 22 3PX 0.00009 -0.00007 0.00005 0.00014 0.00042 23 3PY -0.00026 0.00015 0.00014 -0.00019 -0.00129 24 3PZ -0.00025 0.00020 -0.00014 -0.00014 0.00061 25 4XX -0.00005 0.00007 -0.00003 -0.00016 -0.00016 26 4YY -0.00003 0.00005 0.00000 -0.00014 -0.00015 27 4ZZ -0.00002 0.00003 0.00001 -0.00017 -0.00014 28 4XY -0.00002 0.00000 0.00002 -0.00004 -0.00009 29 4XZ 0.00001 -0.00002 0.00002 -0.00004 -0.00002 30 4YZ 0.00001 -0.00001 0.00001 -0.00006 -0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00026 32 2S 0.00006 -0.00013 0.00008 -0.00038 -0.00096 33 2PX -0.00001 0.00005 0.00004 -0.00007 -0.00005 34 2PY 0.00001 0.00001 -0.00003 0.00005 0.00012 35 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00059 0.00088 -0.00055 0.00136 0.00431 37 3PX 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0.53782 102 2S 0.36761 103 3PX 0.00279 104 3PY 0.00785 105 3PZ 0.00214 106 10 H 1S 0.53340 107 2S 0.34685 108 3PX 0.00652 109 3PY 0.00279 110 3PZ 0.00274 111 11 H 1S 0.53340 112 2S 0.34684 113 3PX 0.00652 114 3PY 0.00279 115 3PZ 0.00275 116 12 H 1S 0.53782 117 2S 0.36760 118 3PX 0.00279 119 3PY 0.00785 120 3PZ 0.00214 121 13 H 1S 0.53739 122 2S 0.36440 123 3PX 0.00258 124 3PY 0.00281 125 3PZ 0.00646 126 14 H 1S 0.53739 127 2S 0.36439 128 3PX 0.00258 129 3PY 0.00281 130 3PZ 0.00646 131 15 C 1S 1.99198 132 2S 0.71895 133 2PX 0.67299 134 2PY 0.53290 135 2PZ 0.76892 136 3S 0.41938 137 3PX 0.17456 138 3PY 0.09462 139 3PZ 0.26944 140 4XX -0.00121 141 4YY 0.00390 142 4ZZ -0.00472 143 4XY 0.02522 144 4XZ 0.01519 145 4YZ 0.01254 146 16 C 1S 1.99226 147 2S 0.70639 148 2PX 0.60574 149 2PY 0.75263 150 2PZ 0.64092 151 3S 0.47665 152 3PX 0.26586 153 3PY 0.16789 154 3PZ 0.24145 155 4XX -0.00765 156 4YY 0.00028 157 4ZZ -0.00839 158 4XY 0.01199 159 4XZ 0.01159 160 4YZ 0.01242 161 17 C 1S 1.99226 162 2S 0.70639 163 2PX 0.60575 164 2PY 0.75263 165 2PZ 0.64093 166 3S 0.47664 167 3PX 0.26589 168 3PY 0.16791 169 3PZ 0.24139 170 4XX -0.00765 171 4YY 0.00028 172 4ZZ -0.00839 173 4XY 0.01199 174 4XZ 0.01159 175 4YZ 0.01242 176 18 H 1S 0.54475 177 2S 0.35759 178 3PX 0.00574 179 3PY 0.00116 180 3PZ 0.00379 181 19 H 1S 0.53366 182 2S 0.33538 183 3PX 0.00314 184 3PY 0.00425 185 3PZ 0.00604 186 20 H 1S 0.53365 187 2S 0.33539 188 3PX 0.00314 189 3PY 0.00425 190 3PZ 0.00604 191 21 H 1S 0.54564 192 2S 0.33168 193 3PX 0.00209 194 3PY 0.00107 195 3PZ 0.00775 196 22 O 1S 1.99235 197 2S 0.89708 198 2PX 0.90383 199 2PY 0.96603 200 2PZ 1.04381 201 3S 1.02152 202 3PX 0.49057 203 3PY 0.56388 204 3PZ 0.60441 205 4XX 0.00234 206 4YY -0.00214 207 4ZZ -0.00825 208 4XY 0.00883 209 4XZ 0.00471 210 4YZ 0.00587 211 23 O 1S 1.99235 212 2S 0.89707 213 2PX 0.90384 214 2PY 0.96605 215 2PZ 1.04385 216 3S 1.02147 217 3PX 0.49054 218 3PY 0.56385 219 3PZ 0.60442 220 4XX 0.00234 221 4YY -0.00214 222 4ZZ -0.00825 223 4XY 0.00883 224 4XZ 0.00471 225 4YZ 0.00587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818146 0.515919 -0.045029 -0.028531 -0.029267 0.559882 2 C 0.515919 4.818118 0.559891 -0.029267 -0.028522 -0.045034 3 C -0.045029 0.559891 4.967469 0.370088 -0.037165 -0.024129 4 C -0.028531 -0.029267 0.370088 4.967729 0.332939 -0.037156 5 C -0.029267 -0.028522 -0.037165 0.332939 4.967720 0.370077 6 C 0.559882 -0.045034 -0.024129 -0.037156 0.370077 4.967499 7 H 0.376926 -0.048274 0.005744 -0.000059 0.005447 -0.047154 8 H -0.048274 0.376923 -0.047150 0.005447 -0.000059 0.005745 9 H 0.007073 -0.037074 0.372389 -0.051645 0.005274 0.000183 10 H 0.001866 -0.005950 -0.035070 0.378314 -0.035252 0.002365 11 H -0.005957 0.001870 0.002361 -0.035256 0.378320 -0.035080 12 H -0.037075 0.007073 0.000183 0.005274 -0.051643 0.372389 13 H 0.000902 0.003700 -0.037325 0.365179 -0.029229 0.001758 14 H 0.003702 0.000902 0.001762 -0.029231 0.365191 -0.037309 15 C 0.002104 0.002103 0.001017 0.000009 0.000009 0.001017 16 C -0.014382 -0.027201 -0.006194 -0.008329 -0.016308 0.111966 17 C -0.027203 -0.014388 0.111977 -0.016306 -0.008328 -0.006192 18 H 0.000171 0.000171 -0.000104 0.000003 0.000004 -0.000104 19 H -0.000234 0.001154 0.001523 0.000206 -0.002763 -0.024668 20 H 0.001155 -0.000234 -0.024671 -0.002770 0.000207 0.001523 21 H -0.000029 -0.000030 0.000221 -0.000003 -0.000003 0.000222 22 O 0.002493 0.001434 -0.020552 0.000339 0.000182 -0.000027 23 O 0.001431 0.002489 -0.000026 0.000181 0.000340 -0.020552 7 8 9 10 11 12 1 C 0.376926 -0.048274 0.007073 0.001866 -0.005957 -0.037075 2 C -0.048274 0.376923 -0.037074 -0.005950 0.001870 0.007073 3 C 0.005744 -0.047150 0.372389 -0.035070 0.002361 0.000183 4 C -0.000059 0.005447 -0.051645 0.378314 -0.035256 0.005274 5 C 0.005447 -0.000059 0.005274 -0.035252 0.378320 -0.051643 6 C -0.047154 0.005745 0.000183 0.002365 -0.035080 0.372389 7 H 0.643518 -0.007615 -0.000153 -0.000001 -0.000057 -0.008519 8 H -0.007615 0.643518 -0.008520 -0.000057 -0.000002 -0.000153 9 H -0.000153 -0.008520 0.641151 -0.000865 -0.000116 -0.000004 10 H -0.000001 -0.000057 -0.000865 0.635982 -0.012370 -0.000116 11 H -0.000057 -0.000002 -0.000116 -0.012370 0.635972 -0.000861 12 H -0.008519 -0.000153 -0.000004 -0.000116 -0.000861 0.641145 13 H 0.000016 -0.000195 -0.001708 -0.043611 0.004891 -0.000169 14 H -0.000195 0.000016 -0.000169 0.004888 -0.043605 -0.001714 15 C 0.000110 0.000110 -0.000070 0.000000 0.000000 -0.000071 16 C -0.000075 0.000268 0.001023 0.000407 0.002052 -0.008895 17 C 0.000268 -0.000076 -0.008892 0.002053 0.000406 0.001023 18 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.000106 0.000012 -0.000047 0.000013 -0.000262 -0.000276 20 H 0.000012 -0.000106 -0.000276 -0.000262 0.000013 -0.000047 21 H 0.000092 0.000092 0.000004 0.000000 0.000000 0.000004 22 O -0.000014 0.000501 0.000673 -0.000026 -0.000001 -0.000014 23 O 0.000501 -0.000014 -0.000014 -0.000001 -0.000026 0.000674 13 14 15 16 17 18 1 C 0.000902 0.003702 0.002104 -0.014382 -0.027203 0.000171 2 C 0.003700 0.000902 0.002103 -0.027201 -0.014388 0.000171 3 C -0.037325 0.001762 0.001017 -0.006194 0.111977 -0.000104 4 C 0.365179 -0.029231 0.000009 -0.008329 -0.016306 0.000003 5 C -0.029229 0.365191 0.000009 -0.016308 -0.008328 0.000004 6 C 0.001758 -0.037309 0.001017 0.111966 -0.006192 -0.000104 7 H 0.000016 -0.000195 0.000110 -0.000075 0.000268 0.000002 8 H -0.000195 0.000016 0.000110 0.000268 -0.000076 0.000002 9 H -0.001708 -0.000169 -0.000070 0.001023 -0.008892 0.000000 10 H -0.043611 0.004888 0.000000 0.000407 0.002053 0.000000 11 H 0.004891 -0.043605 0.000000 0.002052 0.000406 0.000000 12 H -0.000169 -0.001714 -0.000071 -0.008895 0.001023 0.000000 13 H 0.660587 -0.012933 -0.000011 0.000505 -0.005769 0.000001 14 H -0.012933 0.660553 -0.000011 -0.005761 0.000505 0.000001 15 C -0.000011 -0.000011 4.533668 -0.060603 -0.060595 0.354442 16 C 0.000505 -0.005761 -0.060603 4.863922 0.509234 0.004742 17 C -0.005769 0.000505 -0.060595 0.509234 4.863913 0.004741 18 H 0.000001 0.000001 0.354442 0.004742 0.004741 0.717126 19 H -0.000489 0.007390 0.005298 0.375792 -0.044830 0.000719 20 H 0.007399 -0.000488 0.005297 -0.044841 0.375791 0.000719 21 H -0.000001 -0.000001 0.379874 0.004916 0.004917 -0.069589 22 O 0.000147 -0.000005 0.265465 -0.041711 0.229486 -0.049999 23 O -0.000005 0.000146 0.265514 0.229498 -0.041717 -0.050019 19 20 21 22 23 1 C -0.000234 0.001155 -0.000029 0.002493 0.001431 2 C 0.001154 -0.000234 -0.000030 0.001434 0.002489 3 C 0.001523 -0.024671 0.000221 -0.020552 -0.000026 4 C 0.000206 -0.002770 -0.000003 0.000339 0.000181 5 C -0.002763 0.000207 -0.000003 0.000182 0.000340 6 C -0.024668 0.001523 0.000222 -0.000027 -0.020552 7 H -0.000106 0.000012 0.000092 -0.000014 0.000501 8 H 0.000012 -0.000106 0.000092 0.000501 -0.000014 9 H -0.000047 -0.000276 0.000004 0.000673 -0.000014 10 H 0.000013 -0.000262 0.000000 -0.000026 -0.000001 11 H -0.000262 0.000013 0.000000 -0.000001 -0.000026 12 H -0.000276 -0.000047 0.000004 -0.000014 0.000674 13 H -0.000489 0.007399 -0.000001 0.000147 -0.000005 14 H 0.007390 -0.000488 -0.000001 -0.000005 0.000146 15 C 0.005298 0.005297 0.379874 0.265465 0.265514 16 C 0.375792 -0.044841 0.004916 -0.041711 0.229498 17 C -0.044830 0.375791 0.004917 0.229486 -0.041717 18 H 0.000719 0.000719 -0.069589 -0.049999 -0.050019 19 H 0.596145 -0.000350 -0.000319 0.002105 -0.033542 20 H -0.000350 0.596163 -0.000319 -0.033542 0.002104 21 H -0.000319 -0.000319 0.635381 -0.033596 -0.033599 22 O 0.002105 -0.033542 -0.033596 8.217410 -0.045910 23 O -0.033542 0.002104 -0.033599 -0.045910 8.217347 Mulliken charges: 1 1 C -0.055789 2 C -0.055772 3 C -0.117211 4 C -0.187155 5 C -0.187167 6 C -0.117218 7 H 0.079587 8 H 0.079587 9 H 0.081784 10 H 0.107693 11 H 0.107707 12 H 0.081791 13 H 0.086360 14 H 0.086368 15 C 0.305325 16 C 0.129976 17 C 0.129983 18 H 0.086973 19 H 0.117529 20 H 0.117523 21 H 0.111767 22 O -0.494839 23 O -0.494801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023798 2 C 0.023815 3 C -0.035426 4 C 0.006898 5 C 0.006907 6 C -0.035427 15 C 0.504065 16 C 0.247505 17 C 0.247506 22 O -0.494839 23 O -0.494801 Electronic spatial extent (au): = 1484.5154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= -0.0003 Z= -1.0827 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4499 YY= -66.3475 ZZ= -62.1798 XY= -0.0003 XZ= 2.8311 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5425 YY= -2.3551 ZZ= 1.8126 XY= -0.0003 XZ= 2.8311 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8777 YYY= -0.0002 ZZZ= -0.9530 XYY= -4.1262 XXY= -0.0004 XXZ= 0.4494 XZZ= 10.9230 YZZ= 0.0000 YYZ= -2.7880 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8366 YYYY= -453.9188 ZZZZ= -375.2954 XXXY= -0.0020 XXXZ= 18.8848 YYYX= -0.0036 YYYZ= 0.0022 ZZZX= 10.4172 ZZZY= 0.0042 XXYY= -281.2512 XXZZ= -254.8894 YYZZ= -134.6221 XXYZ= -0.0034 YYXZ= 1.2656 ZZXY= 0.0007 N-N= 6.492894981262D+02 E-N=-2.463735711118D+03 KE= 4.958946557127D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168646 29.026208 2 O -19.168640 29.026445 3 O -10.286945 15.888969 4 O -10.237826 15.881347 5 O -10.237221 15.892869 6 O -10.186001 15.882231 7 O -10.185833 15.888494 8 O -10.185289 15.892389 9 O -10.185274 15.885628 10 O -10.169313 15.876961 11 O -10.168821 15.886701 12 O -1.102314 2.293185 13 O -1.006613 2.786100 14 O -0.831090 1.397120 15 O -0.761216 1.736977 16 O -0.736251 1.479451 17 O -0.730189 1.516983 18 O -0.641481 1.873008 19 O -0.607590 1.686295 20 O -0.606644 1.522844 21 O -0.585230 1.409149 22 O -0.528293 1.343753 23 O -0.500151 1.235709 24 O -0.494168 0.985898 25 O -0.470210 1.375202 26 O -0.452813 1.138944 27 O -0.450786 1.552693 28 O -0.439640 1.445027 29 O -0.408827 1.373794 30 O -0.396874 1.221330 31 O -0.388216 1.326883 32 O -0.379301 1.735227 33 O -0.362459 1.610567 34 O -0.351008 2.007519 35 O -0.345856 1.369651 36 O -0.328602 2.072613 37 O -0.322253 1.466965 38 O -0.316973 1.375522 39 O -0.274821 1.485721 40 O -0.196860 1.364837 41 O -0.190939 1.730119 42 V -0.005201 1.487552 43 V 0.014630 1.606555 44 V 0.080987 0.916321 45 V 0.108334 1.696285 46 V 0.112368 1.189537 47 V 0.119727 0.933931 48 V 0.130475 1.026745 49 V 0.133627 1.176762 50 V 0.144426 1.764288 51 V 0.154327 1.482321 52 V 0.169336 1.329784 53 V 0.171393 1.174605 54 V 0.175003 1.491671 55 V 0.179407 1.648057 56 V 0.197284 1.279495 57 V 0.203285 1.209714 58 V 0.211865 2.231952 59 V 0.242207 1.370771 60 V 0.242294 1.417318 61 V 0.247982 1.298552 62 V 0.304656 1.654468 63 V 0.315376 1.455469 64 V 0.326498 1.786081 65 V 0.374445 2.399172 66 V 0.432948 1.965960 67 V 0.468334 1.801636 68 V 0.479461 1.845912 69 V 0.483598 1.697066 70 V 0.501968 1.973257 71 V 0.528601 2.055504 72 V 0.531507 2.122655 73 V 0.545316 2.658181 74 V 0.568186 2.009586 75 V 0.571701 2.111195 76 V 0.574410 1.878475 77 V 0.579849 2.302115 78 V 0.604813 2.032103 79 V 0.617121 1.909314 80 V 0.643111 2.544349 81 V 0.649918 2.596725 82 V 0.678486 2.400217 83 V 0.685238 2.202136 84 V 0.719082 2.403493 85 V 0.731802 2.492652 86 V 0.737216 2.069695 87 V 0.756624 2.594995 88 V 0.793088 2.648134 89 V 0.800022 2.447465 90 V 0.812036 2.574624 91 V 0.825480 2.484859 92 V 0.832398 2.418601 93 V 0.834010 2.608143 94 V 0.842935 2.338913 95 V 0.846805 2.592497 96 V 0.866898 2.402445 97 V 0.868541 2.574891 98 V 0.878264 2.663497 99 V 0.883187 2.364624 100 V 0.885872 2.455842 101 V 0.903835 2.566464 102 V 0.934216 2.494680 103 V 0.937535 2.627633 104 V 0.962593 2.425777 105 V 0.972519 2.799993 106 V 1.007156 2.574678 107 V 1.035445 2.338685 108 V 1.053965 2.686087 109 V 1.108620 2.439189 110 V 1.109238 2.615069 111 V 1.127812 2.504014 112 V 1.139336 2.850029 113 V 1.175042 2.704125 114 V 1.188940 2.358119 115 V 1.243601 2.394444 116 V 1.268589 2.650656 117 V 1.291662 2.452747 118 V 1.299730 2.986418 119 V 1.351167 2.490851 120 V 1.355286 2.457204 121 V 1.392042 2.506889 122 V 1.418904 2.577502 123 V 1.439461 2.598863 124 V 1.467258 2.603698 125 V 1.525071 2.817889 126 V 1.534506 2.746181 127 V 1.587140 2.711156 128 V 1.612298 2.746549 129 V 1.631733 2.760276 130 V 1.672269 2.689910 131 V 1.691649 2.728325 132 V 1.692849 2.837396 133 V 1.726033 3.018107 134 V 1.750153 2.893339 135 V 1.828625 3.038893 136 V 1.842202 3.113426 137 V 1.848375 3.109080 138 V 1.874962 3.088007 139 V 1.878891 3.123739 140 V 1.893123 3.191419 141 V 1.894648 3.092092 142 V 1.928974 3.060542 143 V 1.929206 3.274138 144 V 1.944030 3.356986 145 V 1.949355 3.788460 146 V 1.964362 3.320646 147 V 1.979118 3.229067 148 V 2.006755 3.316016 149 V 2.009786 3.273767 150 V 2.044185 3.267614 151 V 2.044612 3.196882 152 V 2.055493 3.261186 153 V 2.083791 3.244432 154 V 2.101595 3.397191 155 V 2.140527 3.307210 156 V 2.170353 3.340995 157 V 2.178272 3.509424 158 V 2.244719 3.494187 159 V 2.249624 3.395926 160 V 2.263737 3.201259 161 V 2.276986 3.444353 162 V 2.299878 3.589981 163 V 2.320201 3.622404 164 V 2.337375 3.579485 165 V 2.366586 3.509892 166 V 2.375486 3.514819 167 V 2.383448 3.645363 168 V 2.419307 3.546164 169 V 2.429222 3.603260 170 V 2.452390 3.675900 171 V 2.454876 3.503477 172 V 2.477352 3.674487 173 V 2.484764 3.736666 174 V 2.499220 3.522373 175 V 2.530753 3.789722 176 V 2.542978 3.702042 177 V 2.554475 3.743841 178 V 2.555993 3.726692 179 V 2.584065 3.741577 180 V 2.591353 3.878004 181 V 2.595246 3.655170 182 V 2.613083 3.790478 183 V 2.626701 3.924532 184 V 2.656320 3.980256 185 V 2.706840 3.819864 186 V 2.731828 4.060903 187 V 2.740719 3.977598 188 V 2.744854 4.004302 189 V 2.768703 3.983962 190 V 2.774747 3.824267 191 V 2.778280 4.075467 192 V 2.788061 4.224889 193 V 2.850359 4.226761 194 V 2.868513 4.589873 195 V 2.891152 4.105103 196 V 2.926798 4.213290 197 V 2.962955 4.313977 198 V 2.982416 4.342985 199 V 3.059942 4.618641 200 V 3.087453 4.566654 201 V 3.138597 4.927127 202 V 3.232519 4.930051 203 V 3.242782 5.004754 204 V 3.254928 4.780679 205 V 3.272158 5.058961 206 V 3.283263 5.042645 207 V 3.332039 5.049428 208 V 3.357359 5.092849 209 V 3.408574 5.023684 210 V 3.416195 5.059478 211 V 3.468042 5.253451 212 V 3.543187 5.190228 213 V 3.646191 5.823422 214 V 3.760950 5.663596 215 V 4.060852 10.844875 216 V 4.193388 10.096263 217 V 4.253108 10.755301 218 V 4.384800 10.037633 219 V 4.407684 10.112863 220 V 4.486320 10.199708 221 V 4.505337 9.840025 222 V 4.582547 10.331113 223 V 4.693457 10.338309 224 V 4.780087 10.414927 225 V 5.042988 11.563946 Total kinetic energy from orbitals= 4.958946557127D+02 1|1| IMPERIAL COLLEGE-CHWS-123|FTS|RB3LYP|6-31G(d,p)|C9H12O2|VH14|14-M ar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connec tivity integral=grid=ultrafine pop=full gfprint||Title Card Required|| 0,1|C,-0.7850579971,-0.7057915228,1.528147261|C,-0.7851570592,0.704849 6361,1.5286604981|C,-1.1062143098,1.3659281049,0.3569772894|C,-2.11464 17647,0.7788470187,-0.6082553821|C,-2.1148707728,-0.7782609457,-0.6085 424038|C,-1.1062100344,-1.3660330526,0.3560288751|H,-0.3210524906,-1.2 458797759,2.3485740424|H,-0.3212667605,1.2443911779,2.3495102209|H,-0. 9693362637,2.4443243218,0.3056214289|H,-3.110527142,1.1398333313,-0.31 99741122|H,-3.1107236631,-1.1390499646,-0.3198937665|H,-0.96922232,-2. 4443719023,0.3037985776|H,-1.9450451806,1.172145588,-1.6187236013|H,-1 .9458831455,-1.1712294874,-1.6192359663|C,2.5794799472,-0.0003428392,0 .1740665594|C,0.715670905,-0.6915556654,-0.8704455037|C,0.7158059233,0 .6923327148,-0.8697495817|H,3.469422236,-0.0000499602,-0.4805373361|H, 0.3851426054,-1.3427502727,-1.6673680673|H,0.3855586098,1.3442955339,- 1.6661668528|H,2.8782438229,-0.0008616749,1.2262894491|O,1.7809319377, 1.1439779448,-0.0941610454|O,1.7808509167,-1.1441333086,-0.0954265829| |Version=EM64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=7.383e-009|RM SF=9.210e-006|Dipole=-0.0648272,0.0000685,-0.4242946|Quadrupole=0.5224 291,-1.7509811,1.228552,-0.0014343,2.1280715,-0.0016413|PG=C01 [X(C9H1 2O2)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 37 minutes 50.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 15:45:33 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7850579971,-0.7057915228,1.528147261 C,0,-0.7851570592,0.7048496361,1.5286604981 C,0,-1.1062143098,1.3659281049,0.3569772894 C,0,-2.1146417647,0.7788470187,-0.6082553821 C,0,-2.1148707728,-0.7782609457,-0.6085424038 C,0,-1.1062100344,-1.3660330526,0.3560288751 H,0,-0.3210524906,-1.2458797759,2.3485740424 H,0,-0.3212667605,1.2443911779,2.3495102209 H,0,-0.9693362637,2.4443243218,0.3056214289 H,0,-3.110527142,1.1398333313,-0.3199741122 H,0,-3.1107236631,-1.1390499646,-0.3198937665 H,0,-0.96922232,-2.4443719023,0.3037985776 H,0,-1.9450451806,1.172145588,-1.6187236013 H,0,-1.9458831455,-1.1712294874,-1.6192359663 C,0,2.5794799472,-0.0003428392,0.1740665594 C,0,0.715670905,-0.6915556654,-0.8704455037 C,0,0.7158059233,0.6923327148,-0.8697495817 H,0,3.469422236,-0.0000499602,-0.4805373361 H,0,0.3851426054,-1.3427502727,-1.6673680673 H,0,0.3855586098,1.3442955339,-1.6661668528 H,0,2.8782438229,-0.0008616749,1.2262894491 O,0,1.7809319377,1.1439779448,-0.0941610454 O,0,1.7808509167,-1.1441333086,-0.0954265829 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3831 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3831 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.2975 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5571 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0975 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0975 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.2975 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0938 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4209 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4208 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3839 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0809 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0809 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5328 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7969 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1246 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.534 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.796 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6134 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.9745 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.36 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9662 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 94.2501 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.5314 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8235 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0129 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 110.1827 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.1921 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.9905 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3146 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.825 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.1915 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.9902 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.0093 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 110.1845 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3156 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6088 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 118.9773 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3617 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.968 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.256 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.5237 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.4855 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.916 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.9147 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.6011 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.6098 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2544 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.0605 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 88.5234 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 102.3572 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.0739 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9395 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.6361 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.0605 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 88.5258 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 102.3609 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.0673 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9423 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.6367 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8865 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8918 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0091 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.8475 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.8355 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.4128 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.194 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 65.9902 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 160.7904 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.3972 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -99.8066 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.4137 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.1934 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.9824 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -160.7955 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.4026 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 99.8084 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.6428 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 89.1469 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -156.3069 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.2594 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.9509 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 47.5953 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 69.4987 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -169.7116 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,13) -55.1654 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.0919 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -174.3866 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -57.4192 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -64.5419 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 63.9796 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) -179.053 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.2211 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) -53.2574 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) 63.71 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0247 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.0859 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -124.2496 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.1393 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0287 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.6358 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 124.1969 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.6925 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0279 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 31.6785 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -172.2231 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -69.4677 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -89.1089 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 66.9895 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 169.7449 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 156.3447 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -47.5569 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,16) 55.1985 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -57.0699 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 174.4024 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) 57.4365 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 64.5606 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -63.9671 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) 179.067 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -178.2006 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) 53.2718 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) -63.6941 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.3177 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -136.0712 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -17.1472 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.3226 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 136.0616 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 17.1432 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0132 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) -101.4387 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) 109.9896 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 101.4123 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0133 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -148.5849 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) -110.0105 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 148.564 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0077 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) -123.769 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -10.6459 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 141.6213 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) 123.7826 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 10.6567 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -141.6029 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785058 -0.705792 1.528147 2 6 0 -0.785157 0.704850 1.528660 3 6 0 -1.106214 1.365928 0.356977 4 6 0 -2.114642 0.778847 -0.608255 5 6 0 -2.114871 -0.778261 -0.608542 6 6 0 -1.106210 -1.366033 0.356029 7 1 0 -0.321052 -1.245880 2.348574 8 1 0 -0.321267 1.244391 2.349510 9 1 0 -0.969336 2.444324 0.305621 10 1 0 -3.110527 1.139833 -0.319974 11 1 0 -3.110724 -1.139050 -0.319894 12 1 0 -0.969222 -2.444372 0.303799 13 1 0 -1.945045 1.172146 -1.618724 14 1 0 -1.945883 -1.171229 -1.619236 15 6 0 2.579480 -0.000343 0.174067 16 6 0 0.715671 -0.691556 -0.870446 17 6 0 0.715806 0.692333 -0.869750 18 1 0 3.469422 -0.000050 -0.480537 19 1 0 0.385143 -1.342750 -1.667368 20 1 0 0.385559 1.344296 -1.666167 21 1 0 2.878244 -0.000862 1.226289 22 8 0 1.780932 1.143978 -0.094161 23 8 0 1.780851 -1.144133 -0.095427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410641 0.000000 3 C 2.401417 1.383092 0.000000 4 C 2.921671 2.517819 1.514353 0.000000 5 C 2.517756 2.921539 2.558742 1.557108 0.000000 6 C 1.383083 2.401394 2.731961 2.558767 1.514355 7 H 1.086322 2.166333 3.377052 4.007408 3.490127 8 H 2.166322 1.086321 2.145018 3.490172 4.007270 9 H 3.384045 2.134366 1.088261 2.218267 3.540198 10 H 3.497097 3.002334 2.127593 1.097818 2.180296 11 H 3.001948 3.496481 3.278891 2.180289 1.097820 12 H 2.134387 3.384045 3.813133 3.540193 2.218288 13 H 3.843828 3.386699 2.155129 1.097494 2.203042 14 H 3.386764 3.843984 3.323798 2.203034 1.097489 15 C 3.694768 3.694997 3.935034 4.822234 4.822298 16 C 2.829423 3.155652 3.009829 3.200234 2.843955 17 C 3.155512 2.829385 2.297465 2.843818 3.200563 18 H 4.757466 4.757647 4.848069 5.639571 5.639710 19 H 3.462139 3.972010 3.695816 3.445550 2.773054 20 H 3.972007 3.462136 2.513755 2.773069 3.446152 21 H 3.742703 3.742988 4.301131 5.376096 5.376072 22 O 3.554973 3.067767 2.930597 3.946278 4.374571 23 O 3.067902 3.555389 3.852301 4.374438 3.946365 6 7 8 9 10 6 C 0.000000 7 H 2.145028 0.000000 8 H 3.377043 2.490271 0.000000 9 H 3.813148 4.267497 2.457095 0.000000 10 H 3.279273 4.538055 3.862260 2.584137 0.000000 11 H 2.127550 3.861916 4.537354 4.221064 2.278883 12 H 1.088259 2.457156 4.267523 4.888697 4.221470 13 H 3.323499 4.921753 4.288211 2.504706 1.745320 14 H 2.155150 4.288259 4.921946 4.210813 2.895771 15 C 3.934785 3.833136 3.833569 4.311357 5.824110 16 C 2.297479 3.426975 3.897595 3.749150 4.277475 17 C 3.009841 3.897352 3.426941 2.700125 3.891444 18 H 4.847903 4.891182 4.891536 5.127922 6.679884 19 H 2.513724 4.078711 4.829868 4.479870 4.494263 20 H 3.696015 4.829747 4.078633 2.633202 3.751887 21 H 4.300804 3.611799 3.612360 4.650853 6.289475 22 O 3.852066 4.012071 3.225035 3.068339 4.896670 23 O 2.930558 3.225134 4.012688 4.538876 5.403009 11 12 13 14 15 11 H 0.000000 12 H 2.584354 0.000000 13 H 2.896099 4.210406 0.000000 14 H 1.745331 2.504560 2.343375 0.000000 15 C 5.824008 4.310846 5.006012 5.006578 0.000000 16 C 3.891613 2.700015 3.333574 2.806180 2.245566 17 C 4.277690 3.749060 2.805586 3.334544 2.245581 18 H 6.679929 5.127520 5.655614 5.656309 1.104764 19 H 3.752101 2.633130 3.428825 2.337823 3.163551 20 H 4.494824 4.479977 2.337435 3.430115 3.163511 21 H 6.289188 4.650239 5.721378 5.721798 1.093816 22 O 5.402913 4.538499 4.025915 4.644910 1.420949 23 O 4.896725 3.068046 4.644124 4.026323 1.420807 16 17 18 19 20 16 C 0.000000 17 C 1.383889 0.000000 18 H 2.865895 2.865883 0.000000 19 H 1.080920 2.210678 3.567099 0.000000 20 H 2.210619 1.080925 3.566959 2.687046 0.000000 21 H 3.090320 3.090313 1.806308 4.048391 4.048362 22 O 2.259775 1.392844 2.075834 3.256843 2.111491 23 O 1.392871 2.259758 2.075695 2.111504 3.256738 21 22 23 21 H 0.000000 22 O 2.063575 0.000000 23 O 2.063559 2.288112 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 -0.813298 -0.705144 1.466600 2 6 0 -0.813508 0.705497 1.466440 3 6 0 -1.101537 1.365995 0.285879 4 6 0 -2.082384 0.778375 -0.707049 5 6 0 -2.082498 -0.778732 -0.706604 6 6 0 -1.101318 -1.365966 0.286228 7 1 0 -0.372508 -1.244807 2.300006 8 1 0 -0.372920 1.245464 2.299754 9 1 0 -0.963344 2.444378 0.237881 10 1 0 -3.086007 1.139416 -0.447057 11 1 0 -3.086049 -1.139467 -0.445901 12 1 0 -0.962842 -2.444318 0.238382 13 1 0 -1.884468 1.171211 -1.712536 14 1 0 -1.885130 -1.172165 -1.711959 15 6 0 2.587937 -0.000059 0.207327 16 6 0 0.754283 -0.691918 -0.888852 17 6 0 0.754303 0.691970 -0.888809 18 1 0 3.495934 -0.000002 -0.421993 19 1 0 0.446339 -1.343516 -1.694445 20 1 0 0.446536 1.343530 -1.694507 21 1 0 2.856995 -0.000056 1.267535 22 8 0 1.797168 1.144070 -0.083792 23 8 0 1.797280 -1.144042 -0.083973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547452 0.9995340 0.9277842 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.536909914360 -1.332529607083 2.771471489647 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 -1.536909914360 -1.332529607083 2.771471489647 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 -1.536909914360 -1.332529607083 2.771471489647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.536909914360 -1.332529607083 2.771471489647 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537308000136 1.333195991326 2.771170715467 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 -1.537308000136 1.333195991326 2.771170715467 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 -1.537308000136 1.333195991326 2.771170715467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537308000136 1.333195991326 2.771170715467 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.081604156589 2.581357209038 0.540233130037 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 -2.081604156589 2.581357209038 0.540233130037 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 -2.081604156589 2.581357209038 0.540233130037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.081604156589 2.581357209038 0.540233130037 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935135850792 1.470916472159 -1.336129568833 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 C4 Shell 14 SP 3 bf 47 - 50 -3.935135850792 1.470916472159 -1.336129568833 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 C4 Shell 15 SP 1 bf 51 - 54 -3.935135850792 1.470916472159 -1.336129568833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935135850792 1.470916472159 -1.336129568833 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935350431164 -1.471591093251 -1.335287565959 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 18 SP 3 bf 62 - 65 -3.935350431164 -1.471591093251 -1.335287565959 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 19 SP 1 bf 66 - 69 -3.935350431164 -1.471591093251 -1.335287565959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935350431164 -1.471591093251 -1.335287565959 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.081189940388 -2.581301436961 0.540891732001 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 C6 Shell 22 SP 3 bf 77 - 80 -2.081189940388 -2.581301436961 0.540891732001 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 C6 Shell 23 SP 1 bf 81 - 84 -2.081189940388 -2.581301436961 0.540891732001 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.081189940388 -2.581301436961 0.540891732001 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.703938392892 -2.352343848890 4.346380572913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.703938392892 -2.352343848890 4.346380572913 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -0.703938392892 -2.352343848890 4.346380572913 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -0.704717162211 2.353586511837 4.345904436999 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -0.704717162211 2.353586511837 4.345904436999 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -0.704717162211 2.353586511837 4.345904436999 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -1.820455919787 4.619205907822 0.449529288864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -1.820455919787 4.619205907822 0.449529288864 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -1.820455919787 4.619205907822 0.449529288864 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -5.831707852493 2.153184282480 -0.844814886362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -5.831707852493 2.153184282480 -0.844814886362 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -5.831707852493 2.153184282480 -0.844814886362 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -5.831786600215 -2.153280499224 -0.842629949774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -5.831786600215 -2.153280499224 -0.842629949774 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -5.831786600215 -2.153280499224 -0.842629949774 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -1.819507236833 -4.619091649992 0.450475995871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -1.819507236833 -4.619091649992 0.450475995871 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -1.819507236833 -4.619091649992 0.450475995871 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -3.561128960618 2.213267235452 -3.236223265704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -3.561128960618 2.213267235452 -3.236223265704 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -3.561128960618 2.213267235452 -3.236223265704 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -3.562379489033 -2.215069962172 -3.235134198020 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -3.562379489033 -2.215069962172 -3.235134198020 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -3.562379489033 -2.215069962172 -3.235134198020 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 4.890491816512 -0.000111010739 0.391792137195 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 C15 Shell 50 SP 3 bf 132 - 135 4.890491816512 -0.000111010739 0.391792137195 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 C15 Shell 51 SP 1 bf 136 - 139 4.890491816512 -0.000111010739 0.391792137195 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 4.890491816512 -0.000111010739 0.391792137195 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 1.425388627459 -1.307535880343 -1.679687027134 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 C16 Shell 54 SP 3 bf 147 - 150 1.425388627459 -1.307535880343 -1.679687027134 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 C16 Shell 55 SP 1 bf 151 - 154 1.425388627459 -1.307535880343 -1.679687027134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 1.425388627459 -1.307535880343 -1.679687027134 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 1.425426490987 1.307634498253 -1.679606284398 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 1.425426490987 1.307634498253 -1.679606284398 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 1.425426490987 1.307634498253 -1.679606284398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 1.425426490987 1.307634498253 -1.679606284398 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 6.606357978220 -0.000003662886 -0.797451698413 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 6.606357978220 -0.000003662886 -0.797451698413 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 6.606357978220 -0.000003662886 -0.797451698413 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 0.843458900656 -2.538878009841 -3.202036217363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 0.843458900656 -2.538878009841 -3.202036217363 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 0.843458900656 -2.538878009841 -3.202036217363 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 0.843830999671 2.538903224373 -3.202154674500 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 0.843830999671 2.538903224373 -3.202154674500 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 0.843830999671 2.538903224373 -3.202154674500 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 5.398938063888 -0.000105682039 2.395294751722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 5.398938063888 -0.000105682039 2.395294751722 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 5.398938063888 -0.000105682039 2.395294751722 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 3.396155414940 2.161978094039 -0.158343046266 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 O22 Shell 74 SP 3 bf 197 - 200 3.396155414940 2.161978094039 -0.158343046266 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 O22 Shell 75 SP 1 bf 201 - 204 3.396155414940 2.161978094039 -0.158343046266 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 3.396155414940 2.161978094039 -0.158343046266 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 3.396367562869 -2.161926181703 -0.158686041779 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 O23 Shell 78 SP 3 bf 212 - 215 3.396367562869 -2.161926181703 -0.158686041779 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 O23 Shell 79 SP 1 bf 216 - 219 3.396367562869 -2.161926181703 -0.158686041779 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 3.396367562869 -2.161926181703 -0.158686041779 0.8000000000D+00 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 649.2894981262 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-endo\endo-ts-631.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) = -500.508383887 A.U. after 1 cycles NFock= 1 Conv=0.60D-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. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.22D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.77D-13 1.14D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.01D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 408 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 -19.16864 -10.28694 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10231 -1.00661 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60759 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52829 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43964 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37930 -0.36246 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32860 -0.32225 -0.31697 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19094 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13047 0.13363 0.14443 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17500 0.17941 0.19728 Alpha virt. eigenvalues -- 0.20329 0.21186 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31538 0.32650 0.37445 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50197 0.52860 Alpha virt. eigenvalues -- 0.53151 0.54532 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68524 0.71908 0.73180 0.73722 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80002 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83240 0.83401 0.84294 0.84681 0.86690 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88319 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93422 0.93754 0.96259 0.97252 1.00716 Alpha virt. eigenvalues -- 1.03545 1.05397 1.10862 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13934 1.17504 1.18894 1.24360 1.26859 Alpha virt. eigenvalues -- 1.29166 1.29973 1.35117 1.35529 1.39204 Alpha virt. eigenvalues -- 1.41890 1.43946 1.46726 1.52507 1.53451 Alpha virt. eigenvalues -- 1.58714 1.61230 1.63173 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69285 1.72603 1.75015 1.82863 1.84220 Alpha virt. eigenvalues -- 1.84838 1.87496 1.87889 1.89312 1.89465 Alpha virt. eigenvalues -- 1.92897 1.92921 1.94403 1.94935 1.96436 Alpha virt. eigenvalues -- 1.97912 2.00675 2.00979 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05549 2.08379 2.10160 2.14053 2.17035 Alpha virt. eigenvalues -- 2.17827 2.24472 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29988 2.32020 2.33738 2.36659 2.37549 Alpha virt. eigenvalues -- 2.38345 2.41931 2.42922 2.45239 2.45488 Alpha virt. eigenvalues -- 2.47735 2.48476 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55448 2.55599 2.58406 2.59135 2.59525 Alpha virt. eigenvalues -- 2.61308 2.62670 2.65632 2.70684 2.73183 Alpha virt. eigenvalues -- 2.74072 2.74485 2.76870 2.77475 2.77828 Alpha virt. eigenvalues -- 2.78806 2.85036 2.86851 2.89115 2.92680 Alpha virt. eigenvalues -- 2.96295 2.98242 3.05994 3.08745 3.13860 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28326 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06085 4.19339 Alpha virt. eigenvalues -- 4.25311 4.38480 4.40768 4.48632 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69346 4.78009 5.04299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16864 -10.28694 -10.23783 -10.23722 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00022 0.00033 3 2PX 0.00007 0.00002 -0.00004 -0.00010 0.00005 4 2PY -0.00001 0.00000 -0.00002 -0.00005 -0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00013 -0.00014 6 3S -0.00089 0.00030 0.00061 0.00020 -0.00044 7 3PX -0.00011 0.00002 0.00005 0.00015 -0.00042 8 3PY -0.00029 0.00008 -0.00014 0.00021 -0.00129 9 3PZ 0.00032 -0.00004 -0.00014 -0.00013 -0.00061 10 4XX 0.00008 0.00001 -0.00003 -0.00016 0.00016 11 4YY 0.00005 0.00001 0.00000 -0.00014 0.00015 12 4ZZ 0.00004 0.00001 0.00001 -0.00017 0.00014 13 4XY -0.00001 0.00001 -0.00002 0.00004 -0.00009 14 4XZ -0.00002 -0.00001 0.00002 -0.00004 0.00002 15 4YZ 0.00001 0.00000 -0.00001 0.00006 -0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00033 18 2PX -0.00003 0.00006 -0.00004 -0.00010 -0.00005 19 2PY -0.00001 0.00001 0.00002 0.00005 -0.00003 20 2PZ 0.00001 -0.00002 -0.00004 0.00013 0.00014 21 3S 0.00084 -0.00043 0.00061 0.00019 0.00044 22 3PX 0.00009 -0.00007 0.00005 0.00014 0.00042 23 3PY -0.00026 0.00015 0.00014 -0.00019 -0.00129 24 3PZ -0.00025 0.00020 -0.00014 -0.00014 0.00061 25 4XX -0.00005 0.00007 -0.00003 -0.00016 -0.00016 26 4YY -0.00003 0.00005 0.00000 -0.00014 -0.00015 27 4ZZ -0.00002 0.00003 0.00001 -0.00017 -0.00014 28 4XY -0.00002 0.00000 0.00002 -0.00004 -0.00009 29 4XZ 0.00001 -0.00002 0.00002 -0.00004 -0.00002 30 4YZ 0.00001 -0.00001 0.00001 -0.00006 -0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00026 32 2S 0.00006 -0.00013 0.00008 -0.00038 -0.00096 33 2PX -0.00001 0.00005 0.00004 -0.00007 -0.00005 34 2PY 0.00001 0.00001 -0.00003 0.00005 0.00012 35 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00059 0.00088 -0.00055 0.00136 0.00431 37 3PX -0.00002 -0.00017 -0.00021 0.00080 0.00127 38 3PY 0.00026 -0.00034 0.00039 -0.00028 -0.00142 39 3PZ 0.00004 -0.00037 -0.00034 -0.00003 0.00039 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00004 -0.00022 -0.00034 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00023 43 4XY 0.00000 0.00001 0.00002 -0.00007 -0.00012 44 4XZ -0.00001 0.00001 -0.00002 -0.00009 -0.00010 45 4YZ 0.00000 0.00002 0.00001 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00006 47 2S -0.00008 0.00012 -0.00004 -0.00009 -0.00009 48 2PX -0.00002 0.00000 -0.00004 -0.00011 -0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00002 50 2PZ 0.00001 -0.00002 0.00001 0.00004 -0.00002 51 3S 0.00063 -0.00084 -0.00002 0.00024 -0.00042 52 3PX 0.00037 -0.00039 0.00023 0.00035 0.00049 53 3PY -0.00019 -0.00001 -0.00020 0.00004 0.00021 54 3PZ 0.00008 -0.00017 0.00006 -0.00030 -0.00054 55 4XX -0.00002 0.00001 -0.00003 -0.00008 -0.00009 56 4YY -0.00001 0.00003 -0.00004 -0.00005 -0.00005 57 4ZZ -0.00001 0.00003 -0.00003 -0.00002 -0.00005 58 4XY 0.00000 -0.00001 0.00001 0.00005 0.00000 59 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00000 60 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00005 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 62 2S 0.00014 0.00002 -0.00004 -0.00009 0.00009 63 2PX 0.00001 -0.00001 -0.00004 -0.00011 0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00002 65 2PZ -0.00002 -0.00001 0.00001 0.00004 0.00002 66 3S -0.00105 -0.00012 -0.00002 0.00023 0.00042 67 3PX -0.00054 0.00000 0.00023 0.00036 -0.00048 68 3PY -0.00013 0.00014 0.00020 -0.00005 0.00021 69 3PZ -0.00017 -0.00006 0.00006 -0.00031 0.00054 70 4XX 0.00002 -0.00001 -0.00003 -0.00008 0.00009 71 4YY 0.00003 0.00001 -0.00004 -0.00005 0.00005 72 4ZZ 0.00003 0.00001 -0.00003 -0.00002 0.00005 73 4XY 0.00001 0.00001 -0.00001 -0.00005 0.00000 74 4XZ -0.00002 -0.00001 0.00002 -0.00002 0.00000 75 4YZ 0.00001 0.00000 0.00001 -0.00001 0.00005 76 6 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00026 77 2S -0.00013 -0.00005 0.00008 -0.00040 0.00096 78 2PX 0.00004 0.00003 0.00004 -0.00007 0.00005 79 2PY 0.00000 -0.00001 0.00003 -0.00005 0.00012 80 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 81 3S 0.00104 0.00019 -0.00056 0.00141 -0.00429 82 3PX -0.00011 -0.00013 -0.00021 0.00082 -0.00126 83 3PY 0.00042 0.00005 -0.00039 0.00030 -0.00142 84 3PZ -0.00029 -0.00022 -0.00034 -0.00002 -0.00039 85 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 86 4YY 0.00000 -0.00002 0.00004 -0.00022 0.00034 87 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 88 4XY -0.00001 0.00000 -0.00002 0.00008 -0.00012 89 4XZ 0.00002 0.00000 -0.00002 -0.00009 0.00010 90 4YZ -0.00001 -0.00001 -0.00001 0.00000 0.00001 91 7 H 1S 0.00004 0.00000 -0.00004 0.00007 0.00000 92 2S -0.00006 0.00000 -0.00006 -0.00011 0.00011 93 3PX 0.00002 0.00000 0.00000 -0.00005 0.00005 94 3PY 0.00000 -0.00001 0.00000 0.00002 0.00003 95 3PZ -0.00001 0.00000 0.00001 -0.00001 0.00003 96 8 H 1S -0.00003 0.00003 -0.00004 0.00007 0.00000 97 2S 0.00004 -0.00004 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0.00883 224 4XZ 0.00471 225 4YZ 0.00587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818147 0.515919 -0.045029 -0.028531 -0.029267 0.559882 2 C 0.515919 4.818118 0.559891 -0.029267 -0.028522 -0.045034 3 C -0.045029 0.559891 4.967472 0.370088 -0.037165 -0.024129 4 C -0.028531 -0.029267 0.370088 4.967729 0.332939 -0.037156 5 C -0.029267 -0.028522 -0.037165 0.332939 4.967720 0.370077 6 C 0.559882 -0.045034 -0.024129 -0.037156 0.370077 4.967496 7 H 0.376926 -0.048274 0.005744 -0.000059 0.005447 -0.047154 8 H -0.048274 0.376923 -0.047150 0.005447 -0.000059 0.005745 9 H 0.007073 -0.037074 0.372389 -0.051645 0.005274 0.000183 10 H 0.001866 -0.005950 -0.035070 0.378314 -0.035252 0.002365 11 H -0.005957 0.001870 0.002361 -0.035256 0.378320 -0.035080 12 H -0.037075 0.007073 0.000183 0.005274 -0.051643 0.372389 13 H 0.000902 0.003700 -0.037325 0.365179 -0.029229 0.001758 14 H 0.003702 0.000902 0.001762 -0.029231 0.365191 -0.037309 15 C 0.002104 0.002103 0.001017 0.000009 0.000009 0.001017 16 C -0.014382 -0.027201 -0.006194 -0.008329 -0.016308 0.111966 17 C -0.027203 -0.014388 0.111977 -0.016306 -0.008328 -0.006192 18 H 0.000171 0.000171 -0.000104 0.000003 0.000004 -0.000104 19 H -0.000234 0.001154 0.001523 0.000206 -0.002763 -0.024668 20 H 0.001155 -0.000234 -0.024671 -0.002770 0.000207 0.001523 21 H -0.000029 -0.000030 0.000221 -0.000003 -0.000003 0.000222 22 O 0.002493 0.001434 -0.020552 0.000339 0.000182 -0.000027 23 O 0.001431 0.002489 -0.000026 0.000181 0.000340 -0.020552 7 8 9 10 11 12 1 C 0.376926 -0.048274 0.007073 0.001866 -0.005957 -0.037075 2 C -0.048274 0.376923 -0.037074 -0.005950 0.001870 0.007073 3 C 0.005744 -0.047150 0.372389 -0.035070 0.002361 0.000183 4 C -0.000059 0.005447 -0.051645 0.378314 -0.035256 0.005274 5 C 0.005447 -0.000059 0.005274 -0.035252 0.378320 -0.051643 6 C -0.047154 0.005745 0.000183 0.002365 -0.035080 0.372389 7 H 0.643518 -0.007615 -0.000153 -0.000001 -0.000057 -0.008519 8 H -0.007615 0.643517 -0.008520 -0.000057 -0.000002 -0.000153 9 H -0.000153 -0.008520 0.641150 -0.000865 -0.000116 -0.000004 10 H -0.000001 -0.000057 -0.000865 0.635982 -0.012370 -0.000116 11 H -0.000057 -0.000002 -0.000116 -0.012370 0.635972 -0.000861 12 H -0.008519 -0.000153 -0.000004 -0.000116 -0.000861 0.641145 13 H 0.000016 -0.000195 -0.001708 -0.043611 0.004891 -0.000169 14 H -0.000195 0.000016 -0.000169 0.004888 -0.043605 -0.001714 15 C 0.000110 0.000110 -0.000070 0.000000 0.000000 -0.000071 16 C -0.000075 0.000268 0.001023 0.000407 0.002052 -0.008895 17 C 0.000268 -0.000076 -0.008892 0.002053 0.000406 0.001023 18 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.000106 0.000012 -0.000047 0.000013 -0.000262 -0.000276 20 H 0.000012 -0.000106 -0.000276 -0.000262 0.000013 -0.000047 21 H 0.000092 0.000092 0.000004 0.000000 0.000000 0.000004 22 O -0.000014 0.000501 0.000673 -0.000026 -0.000001 -0.000014 23 O 0.000501 -0.000014 -0.000014 -0.000001 -0.000026 0.000674 13 14 15 16 17 18 1 C 0.000902 0.003702 0.002104 -0.014382 -0.027203 0.000171 2 C 0.003700 0.000902 0.002103 -0.027201 -0.014388 0.000171 3 C -0.037325 0.001762 0.001017 -0.006194 0.111977 -0.000104 4 C 0.365179 -0.029231 0.000009 -0.008329 -0.016306 0.000003 5 C -0.029229 0.365191 0.000009 -0.016308 -0.008328 0.000004 6 C 0.001758 -0.037309 0.001017 0.111966 -0.006192 -0.000104 7 H 0.000016 -0.000195 0.000110 -0.000075 0.000268 0.000002 8 H -0.000195 0.000016 0.000110 0.000268 -0.000076 0.000002 9 H -0.001708 -0.000169 -0.000070 0.001023 -0.008892 0.000000 10 H -0.043611 0.004888 0.000000 0.000407 0.002053 0.000000 11 H 0.004891 -0.043605 0.000000 0.002052 0.000406 0.000000 12 H -0.000169 -0.001714 -0.000071 -0.008895 0.001023 0.000000 13 H 0.660587 -0.012933 -0.000011 0.000505 -0.005769 0.000001 14 H -0.012933 0.660553 -0.000011 -0.005761 0.000505 0.000001 15 C -0.000011 -0.000011 4.533667 -0.060603 -0.060595 0.354442 16 C 0.000505 -0.005761 -0.060603 4.863922 0.509234 0.004742 17 C -0.005769 0.000505 -0.060595 0.509234 4.863914 0.004741 18 H 0.000001 0.000001 0.354442 0.004742 0.004741 0.717126 19 H -0.000489 0.007390 0.005298 0.375792 -0.044830 0.000719 20 H 0.007399 -0.000488 0.005297 -0.044841 0.375791 0.000719 21 H -0.000001 -0.000001 0.379874 0.004916 0.004917 -0.069589 22 O 0.000147 -0.000005 0.265465 -0.041711 0.229486 -0.049999 23 O -0.000005 0.000146 0.265513 0.229498 -0.041717 -0.050019 19 20 21 22 23 1 C -0.000234 0.001155 -0.000029 0.002493 0.001431 2 C 0.001154 -0.000234 -0.000030 0.001434 0.002489 3 C 0.001523 -0.024671 0.000221 -0.020552 -0.000026 4 C 0.000206 -0.002770 -0.000003 0.000339 0.000181 5 C -0.002763 0.000207 -0.000003 0.000182 0.000340 6 C -0.024668 0.001523 0.000222 -0.000027 -0.020552 7 H -0.000106 0.000012 0.000092 -0.000014 0.000501 8 H 0.000012 -0.000106 0.000092 0.000501 -0.000014 9 H -0.000047 -0.000276 0.000004 0.000673 -0.000014 10 H 0.000013 -0.000262 0.000000 -0.000026 -0.000001 11 H -0.000262 0.000013 0.000000 -0.000001 -0.000026 12 H -0.000276 -0.000047 0.000004 -0.000014 0.000674 13 H -0.000489 0.007399 -0.000001 0.000147 -0.000005 14 H 0.007390 -0.000488 -0.000001 -0.000005 0.000146 15 C 0.005298 0.005297 0.379874 0.265465 0.265513 16 C 0.375792 -0.044841 0.004916 -0.041711 0.229498 17 C -0.044830 0.375791 0.004917 0.229486 -0.041717 18 H 0.000719 0.000719 -0.069589 -0.049999 -0.050019 19 H 0.596145 -0.000350 -0.000319 0.002105 -0.033542 20 H -0.000350 0.596163 -0.000319 -0.033542 0.002104 21 H -0.000319 -0.000319 0.635381 -0.033596 -0.033599 22 O 0.002105 -0.033542 -0.033596 8.217410 -0.045910 23 O -0.033542 0.002104 -0.033599 -0.045910 8.217347 Mulliken charges: 1 1 C -0.055789 2 C -0.055772 3 C -0.117213 4 C -0.187155 5 C -0.187167 6 C -0.117216 7 H 0.079587 8 H 0.079587 9 H 0.081785 10 H 0.107693 11 H 0.107707 12 H 0.081791 13 H 0.086360 14 H 0.086367 15 C 0.305325 16 C 0.129976 17 C 0.129983 18 H 0.086973 19 H 0.117529 20 H 0.117523 21 H 0.111767 22 O -0.494839 23 O -0.494802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023798 2 C 0.023815 3 C -0.035428 4 C 0.006898 5 C 0.006907 6 C -0.035425 15 C 0.504065 16 C 0.247505 17 C 0.247505 22 O -0.494839 23 O -0.494802 APT charges: 1 1 C -0.070044 2 C -0.069993 3 C 0.094568 4 C 0.091090 5 C 0.091083 6 C 0.094586 7 H 0.009614 8 H 0.009616 9 H -0.021804 10 H -0.050449 11 H -0.050453 12 H -0.021792 13 H -0.044358 14 H -0.044349 15 C 0.807136 16 C 0.310164 17 C 0.310138 18 H -0.126125 19 H 0.011998 20 H 0.011964 21 H -0.050792 22 O -0.645855 23 O -0.645943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060430 2 C -0.060377 3 C 0.072764 4 C -0.003716 5 C -0.003719 6 C 0.072794 15 C 0.630218 16 C 0.322163 17 C 0.322102 22 O -0.645855 23 O -0.645943 Electronic spatial extent (au): = 1484.5153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= -0.0004 Z= -1.0827 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4499 YY= -66.3475 ZZ= -62.1798 XY= -0.0003 XZ= 2.8311 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5425 YY= -2.3551 ZZ= 1.8126 XY= -0.0003 XZ= 2.8311 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8777 YYY= -0.0002 ZZZ= -0.9530 XYY= -4.1262 XXY= -0.0005 XXZ= 0.4494 XZZ= 10.9230 YZZ= 0.0000 YYZ= -2.7880 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8365 YYYY= -453.9187 ZZZZ= -375.2954 XXXY= -0.0019 XXXZ= 18.8848 YYYX= -0.0036 YYYZ= 0.0022 ZZZX= 10.4172 ZZZY= 0.0042 XXYY= -281.2512 XXZZ= -254.8894 YYZZ= -134.6221 XXYZ= -0.0034 YYXZ= 1.2656 ZZXY= 0.0007 N-N= 6.492894981262D+02 E-N=-2.463735718557D+03 KE= 4.958946584104D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168647 29.026208 2 O -19.168640 29.026445 3 O -10.286945 15.888969 4 O -10.237826 15.881347 5 O -10.237221 15.892869 6 O -10.186001 15.882231 7 O -10.185832 15.888494 8 O -10.185289 15.892380 9 O -10.185274 15.885637 10 O -10.169313 15.876961 11 O -10.168821 15.886701 12 O -1.102314 2.293185 13 O -1.006613 2.786100 14 O -0.831090 1.397120 15 O -0.761216 1.736977 16 O -0.736251 1.479451 17 O -0.730189 1.516983 18 O -0.641481 1.873008 19 O -0.607590 1.686295 20 O -0.606644 1.522843 21 O -0.585230 1.409149 22 O -0.528293 1.343753 23 O -0.500151 1.235709 24 O -0.494168 0.985898 25 O -0.470210 1.375203 26 O -0.452813 1.138944 27 O -0.450786 1.552694 28 O -0.439640 1.445027 29 O -0.408827 1.373794 30 O -0.396874 1.221330 31 O -0.388216 1.326883 32 O -0.379301 1.735227 33 O -0.362459 1.610569 34 O -0.351008 2.007517 35 O -0.345856 1.369650 36 O -0.328602 2.072613 37 O -0.322253 1.466965 38 O -0.316973 1.375522 39 O -0.274821 1.485721 40 O -0.196860 1.364837 41 O -0.190939 1.730120 42 V -0.005201 1.487552 43 V 0.014630 1.606555 44 V 0.080987 0.916321 45 V 0.108334 1.696285 46 V 0.112368 1.189537 47 V 0.119727 0.933931 48 V 0.130475 1.026745 49 V 0.133627 1.176763 50 V 0.144426 1.764287 51 V 0.154327 1.482321 52 V 0.169336 1.329783 53 V 0.171393 1.174606 54 V 0.175003 1.491669 55 V 0.179407 1.648055 56 V 0.197284 1.279495 57 V 0.203285 1.209714 58 V 0.211865 2.231953 59 V 0.242207 1.370768 60 V 0.242294 1.417321 61 V 0.247982 1.298552 62 V 0.304656 1.654468 63 V 0.315376 1.455469 64 V 0.326498 1.786082 65 V 0.374445 2.399172 66 V 0.432948 1.965960 67 V 0.468334 1.801636 68 V 0.479461 1.845912 69 V 0.483598 1.697066 70 V 0.501968 1.973257 71 V 0.528601 2.055502 72 V 0.531507 2.122657 73 V 0.545316 2.658181 74 V 0.568186 2.009586 75 V 0.571701 2.111195 76 V 0.574410 1.878475 77 V 0.579849 2.302114 78 V 0.604813 2.032103 79 V 0.617121 1.909314 80 V 0.643111 2.544349 81 V 0.649918 2.596725 82 V 0.678486 2.400217 83 V 0.685238 2.202136 84 V 0.719082 2.403493 85 V 0.731802 2.492652 86 V 0.737216 2.069695 87 V 0.756624 2.594995 88 V 0.793088 2.648134 89 V 0.800022 2.447465 90 V 0.812036 2.574624 91 V 0.825480 2.484859 92 V 0.832398 2.418601 93 V 0.834010 2.608143 94 V 0.842935 2.338913 95 V 0.846805 2.592497 96 V 0.866898 2.402445 97 V 0.868541 2.574890 98 V 0.878264 2.663497 99 V 0.883187 2.364625 100 V 0.885872 2.455841 101 V 0.903835 2.566464 102 V 0.934216 2.494680 103 V 0.937535 2.627633 104 V 0.962593 2.425777 105 V 0.972519 2.799992 106 V 1.007156 2.574679 107 V 1.035445 2.338685 108 V 1.053965 2.686087 109 V 1.108620 2.439189 110 V 1.109238 2.615069 111 V 1.127812 2.504014 112 V 1.139336 2.850029 113 V 1.175042 2.704125 114 V 1.188940 2.358119 115 V 1.243601 2.394444 116 V 1.268589 2.650656 117 V 1.291662 2.452747 118 V 1.299729 2.986418 119 V 1.351167 2.490851 120 V 1.355286 2.457204 121 V 1.392042 2.506889 122 V 1.418904 2.577502 123 V 1.439461 2.598863 124 V 1.467258 2.603698 125 V 1.525071 2.817889 126 V 1.534506 2.746181 127 V 1.587140 2.711156 128 V 1.612298 2.746549 129 V 1.631733 2.760276 130 V 1.672269 2.689910 131 V 1.691649 2.728325 132 V 1.692849 2.837396 133 V 1.726033 3.018107 134 V 1.750153 2.893339 135 V 1.828625 3.038893 136 V 1.842202 3.113427 137 V 1.848375 3.109080 138 V 1.874962 3.088007 139 V 1.878890 3.123739 140 V 1.893123 3.191419 141 V 1.894648 3.092092 142 V 1.928974 3.060541 143 V 1.929206 3.274139 144 V 1.944030 3.356987 145 V 1.949355 3.788460 146 V 1.964362 3.320646 147 V 1.979118 3.229067 148 V 2.006755 3.316016 149 V 2.009786 3.273767 150 V 2.044185 3.267614 151 V 2.044612 3.196882 152 V 2.055493 3.261186 153 V 2.083791 3.244432 154 V 2.101595 3.397191 155 V 2.140527 3.307210 156 V 2.170353 3.340995 157 V 2.178272 3.509424 158 V 2.244719 3.494187 159 V 2.249624 3.395926 160 V 2.263737 3.201259 161 V 2.276986 3.444353 162 V 2.299878 3.589981 163 V 2.320201 3.622404 164 V 2.337375 3.579485 165 V 2.366586 3.509892 166 V 2.375486 3.514819 167 V 2.383448 3.645363 168 V 2.419307 3.546164 169 V 2.429222 3.603260 170 V 2.452390 3.675900 171 V 2.454876 3.503477 172 V 2.477352 3.674487 173 V 2.484764 3.736666 174 V 2.499220 3.522373 175 V 2.530753 3.789722 176 V 2.542978 3.702042 177 V 2.554475 3.743841 178 V 2.555993 3.726692 179 V 2.584065 3.741577 180 V 2.591353 3.878004 181 V 2.595246 3.655170 182 V 2.613083 3.790478 183 V 2.626701 3.924532 184 V 2.656319 3.980256 185 V 2.706840 3.819864 186 V 2.731828 4.060902 187 V 2.740719 3.977598 188 V 2.744854 4.004302 189 V 2.768703 3.983962 190 V 2.774747 3.824267 191 V 2.778280 4.075467 192 V 2.788061 4.224889 193 V 2.850359 4.226762 194 V 2.868513 4.589873 195 V 2.891152 4.105102 196 V 2.926798 4.213290 197 V 2.962955 4.313977 198 V 2.982416 4.342985 199 V 3.059942 4.618641 200 V 3.087453 4.566654 201 V 3.138597 4.927128 202 V 3.232519 4.930051 203 V 3.242782 5.004754 204 V 3.254928 4.780679 205 V 3.272158 5.058961 206 V 3.283263 5.042646 207 V 3.332039 5.049428 208 V 3.357359 5.092849 209 V 3.408574 5.023683 210 V 3.416195 5.059478 211 V 3.468042 5.253451 212 V 3.543187 5.190228 213 V 3.646191 5.823422 214 V 3.760949 5.663596 215 V 4.060852 10.844875 216 V 4.193388 10.096263 217 V 4.253108 10.755301 218 V 4.384800 10.037633 219 V 4.407684 10.112864 220 V 4.486320 10.199707 221 V 4.505337 9.840025 222 V 4.582547 10.331113 223 V 4.693457 10.338309 224 V 4.780087 10.414927 225 V 5.042988 11.563946 Total kinetic energy from orbitals= 4.958946584104D+02 Exact polarizability: 114.278 -0.002 96.972 -1.760 -0.001 95.988 Approx polarizability: 164.574 -0.006 178.093 -17.135 -0.001 168.038 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 --- -523.0031 -5.8490 -4.5776 -4.3726 -0.0008 -0.0007 Low frequencies --- 0.0003 66.2235 109.7200 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1717474 6.5686755 5.5593294 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 -- -523.0030 66.2135 109.7192 Red. masses -- 7.0507 3.4196 2.2786 Frc consts -- 1.1363 0.0088 0.0162 IR Inten -- 0.5175 0.3248 1.3441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 2 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 3 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 7 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.10 0.00 -0.03 8 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.10 0.00 -0.03 9 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 10 1 0.06 0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 11 1 0.06 -0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 12 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 13 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 14 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 15 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.13 0.00 0.62 19 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.56 0.00 0.35 22 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 132.0035 162.5545 167.2017 Red. masses -- 4.3924 2.6101 4.6826 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0197 0.0413 1.0375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 5 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 6 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 7 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 8 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 9 1 0.31 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 10 1 0.20 0.19 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.15 11 1 -0.20 0.19 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 12 1 -0.31 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 13 1 0.22 -0.16 -0.12 -0.40 0.13 0.09 -0.19 0.00 0.01 14 1 -0.22 -0.16 0.12 0.40 0.13 -0.09 -0.18 0.00 0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 16 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.24 19 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.08 20 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.08 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 -0.07 22 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.15 -0.02 0.20 23 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.19 7 8 9 A A A Frequencies -- 233.0254 265.3194 391.5553 Red. masses -- 4.1753 4.0961 3.2645 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0764 0.7660 3.5932 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 2 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 5 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 6 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 7 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 0.33 -0.02 -0.16 8 1 -0.08 -0.03 0.06 0.01 0.01 0.09 0.33 0.02 -0.16 9 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 10 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.06 0.02 -0.30 11 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.06 -0.02 -0.30 12 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.18 -0.01 -0.06 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.18 0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.04 0.00 0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.10 0.00 0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.10 0.00 0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.02 22 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 23 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 10 11 12 A A A Frequencies -- 527.8882 548.8411 582.5930 Red. masses -- 3.2735 5.4729 3.7755 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8733 0.0041 1.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 2 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.03 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.03 4 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 5 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 6 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.03 7 1 0.52 0.08 -0.20 -0.04 0.02 -0.32 0.27 -0.01 -0.09 8 1 -0.52 0.08 0.20 0.04 0.02 0.32 -0.27 -0.01 0.09 9 1 -0.04 0.00 0.02 -0.09 0.07 -0.10 0.04 -0.03 0.02 10 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.07 0.02 0.16 11 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.07 0.02 -0.16 12 1 0.04 0.00 -0.02 0.09 0.07 0.10 -0.04 -0.03 -0.02 13 1 -0.14 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 14 1 0.14 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 0.05 -0.05 -0.03 0.00 -0.04 0.03 -0.36 -0.06 0.34 20 1 -0.05 -0.05 0.03 0.00 -0.04 -0.03 0.36 -0.06 -0.34 21 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 0.03 -0.01 -0.05 -0.02 -0.01 0.00 -0.04 0.01 0.09 23 8 -0.03 -0.01 0.05 0.02 -0.01 0.00 0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 596.8533 701.2068 744.3380 Red. masses -- 5.4455 1.1726 6.5376 Frc consts -- 1.1429 0.3397 2.1341 IR Inten -- 2.3496 18.3913 1.4488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 2 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 0.13 0.05 0.13 0.00 0.01 0.00 0.00 -0.01 -0.01 5 6 0.13 -0.05 0.13 0.00 -0.01 0.00 0.00 0.01 -0.01 6 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 7 1 -0.03 0.21 -0.08 0.37 0.03 -0.18 -0.20 -0.05 0.09 8 1 -0.03 -0.21 -0.08 0.37 -0.03 -0.18 -0.20 0.05 0.09 9 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 10 1 0.09 -0.10 0.21 0.00 0.00 0.01 0.01 -0.03 0.06 11 1 0.09 0.10 0.21 0.00 0.00 0.01 0.01 0.03 0.06 12 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 13 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.03 -0.01 14 1 -0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.03 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 18 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 19 1 -0.21 0.01 0.16 -0.26 -0.07 0.21 -0.01 0.27 -0.13 20 1 -0.21 -0.01 0.16 -0.26 0.07 0.21 -0.01 -0.27 -0.13 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 22 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 777.7369 816.5001 817.5965 Red. masses -- 1.1463 1.5047 1.6575 Frc consts -- 0.4085 0.5910 0.6528 IR Inten -- 15.5546 26.7109 0.3047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.01 0.01 -0.05 -0.07 -0.04 0.07 2 6 -0.04 0.00 0.02 -0.01 0.01 0.05 0.07 -0.04 -0.07 3 6 -0.01 0.04 0.01 -0.02 -0.02 0.02 0.03 0.06 -0.01 4 6 -0.02 0.02 0.03 -0.05 0.01 -0.01 0.04 -0.02 -0.01 5 6 -0.02 -0.02 0.03 0.05 0.01 0.01 -0.05 -0.02 0.01 6 6 -0.01 -0.04 0.01 0.02 -0.02 -0.02 -0.03 0.06 0.01 7 1 0.28 0.08 -0.09 -0.20 -0.05 0.02 0.22 -0.01 -0.06 8 1 0.28 -0.08 -0.09 0.20 -0.05 -0.02 -0.22 -0.01 0.06 9 1 0.12 0.02 -0.04 0.12 -0.04 -0.07 -0.48 0.14 0.29 10 1 -0.05 0.11 -0.21 -0.09 -0.01 -0.15 0.08 -0.02 0.11 11 1 -0.05 -0.11 -0.20 0.09 -0.01 0.15 -0.08 -0.02 -0.11 12 1 0.12 -0.02 -0.04 -0.12 -0.04 0.07 0.48 0.14 -0.29 13 1 0.20 -0.11 0.02 0.09 -0.01 0.01 -0.08 -0.03 -0.04 14 1 0.20 0.11 0.02 -0.09 -0.02 -0.01 0.08 -0.03 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 0.11 0.06 0.02 0.06 0.06 0.02 17 6 -0.01 0.02 0.00 -0.11 0.06 -0.02 -0.06 0.06 -0.02 18 1 0.01 0.00 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 19 1 0.37 0.18 -0.33 -0.37 -0.20 0.44 -0.13 -0.04 0.19 20 1 0.37 -0.18 -0.33 0.38 -0.20 -0.44 0.13 -0.04 -0.19 21 1 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 22 8 0.00 0.01 0.00 0.02 -0.01 0.01 -0.03 -0.04 -0.02 23 8 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.03 -0.04 0.02 19 20 21 A A A Frequencies -- 833.5541 845.7673 866.0440 Red. masses -- 1.7080 1.8834 3.8549 Frc consts -- 0.6992 0.7938 1.7035 IR Inten -- 1.0433 1.4226 11.2062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.05 -0.01 0.02 0.04 0.01 -0.03 2 6 -0.01 0.00 -0.06 0.05 0.01 0.02 -0.04 0.01 0.03 3 6 0.00 -0.06 -0.05 0.07 0.08 0.02 0.01 -0.03 0.00 4 6 0.00 -0.10 0.12 -0.12 0.10 -0.04 -0.01 0.01 0.01 5 6 0.00 0.10 0.12 -0.12 -0.10 -0.04 0.01 0.00 -0.01 6 6 0.00 0.06 -0.05 0.07 -0.08 0.02 -0.01 -0.03 0.00 7 1 -0.13 -0.02 -0.01 -0.26 0.02 0.20 -0.15 -0.01 0.05 8 1 -0.13 0.02 -0.01 -0.26 -0.02 0.20 0.15 -0.01 -0.05 9 1 -0.12 -0.05 -0.11 0.26 0.06 0.03 0.22 -0.06 -0.12 10 1 0.02 0.22 -0.24 -0.11 0.30 -0.28 -0.03 0.01 -0.05 11 1 0.02 -0.22 -0.24 -0.11 -0.30 -0.28 0.03 0.01 0.05 12 1 -0.12 0.05 -0.11 0.26 -0.06 0.03 -0.22 -0.06 0.12 13 1 0.34 -0.40 0.06 0.14 -0.10 -0.07 0.03 0.00 0.01 14 1 0.34 0.40 0.06 0.14 0.10 -0.07 -0.03 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.10 17 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.10 18 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.03 0.00 19 1 -0.13 -0.08 0.12 -0.17 -0.10 0.16 0.31 0.38 -0.15 20 1 -0.13 0.07 0.12 -0.17 0.10 0.16 -0.31 0.38 0.15 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.15 -0.13 -0.10 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 -0.13 0.10 22 23 24 A A A Frequencies -- 923.1162 959.7902 960.8225 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9659 IR Inten -- 0.7705 0.1626 0.7481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 2 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.13 0.04 0.03 3 6 0.08 0.13 0.03 -0.07 0.00 0.01 -0.01 -0.10 0.00 4 6 -0.10 -0.04 -0.10 0.02 -0.03 0.01 -0.07 0.04 -0.01 5 6 0.10 -0.04 0.10 0.02 0.03 0.01 0.07 0.04 0.01 6 6 -0.08 0.13 -0.03 -0.07 0.00 0.01 0.01 -0.10 0.00 7 1 0.09 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 8 1 -0.09 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 9 1 0.25 0.12 0.08 0.40 -0.08 -0.36 0.03 -0.11 -0.10 10 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.09 0.07 -0.12 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.09 0.07 0.12 12 1 -0.25 0.12 -0.08 0.40 0.08 -0.36 -0.03 -0.11 0.10 13 1 -0.22 -0.25 -0.21 -0.01 0.02 0.03 0.09 0.05 0.02 14 1 0.22 -0.25 0.21 -0.01 -0.02 0.03 -0.09 0.05 -0.02 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 19 1 0.05 0.03 -0.07 0.08 0.16 -0.12 0.04 0.01 0.00 20 1 -0.05 0.03 0.07 0.08 -0.16 -0.12 -0.04 0.01 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 970.1147 1007.0411 1015.1326 Red. masses -- 3.5653 1.7362 5.8040 Frc consts -- 1.9769 1.0374 3.5239 IR Inten -- 62.0261 6.5465 2.2663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.05 -0.10 0.01 0.04 -0.03 2 6 0.02 0.02 0.02 0.00 0.05 0.10 0.01 -0.04 -0.03 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 6 -0.03 0.01 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.02 5 6 0.03 0.01 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 6 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.01 7 1 -0.02 0.02 -0.02 -0.34 -0.04 0.02 -0.08 0.05 0.02 8 1 0.02 0.02 0.02 0.34 -0.04 -0.02 -0.09 -0.05 0.02 9 1 -0.07 -0.03 0.00 -0.50 0.01 0.25 0.12 -0.05 0.04 10 1 -0.02 0.03 -0.02 -0.05 0.04 -0.05 -0.01 -0.04 -0.02 11 1 0.02 0.03 0.02 0.05 0.04 0.05 -0.01 0.04 -0.02 12 1 0.07 -0.03 0.00 0.50 0.01 -0.25 0.12 0.05 0.04 13 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 14 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 15 6 0.00 0.35 0.00 0.00 -0.02 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 18 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.21 19 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 20 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.13 -0.13 21 1 0.00 0.51 0.00 0.00 -0.05 0.00 0.31 0.00 0.16 22 8 0.06 -0.17 -0.02 0.00 0.02 0.00 0.00 0.18 0.07 23 8 -0.06 -0.17 0.02 0.00 0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1022.4394 1044.4237 1068.8704 Red. masses -- 2.8214 2.0373 1.8668 Frc consts -- 1.7378 1.3094 1.2566 IR Inten -- 4.5585 5.0420 80.0471 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 0.04 -0.02 0.06 -0.01 -0.04 0.01 2 6 0.01 0.12 0.13 -0.04 -0.02 -0.06 -0.01 0.04 0.01 3 6 0.04 0.13 -0.04 0.08 0.04 -0.04 0.04 0.00 -0.01 4 6 -0.03 -0.15 -0.05 -0.09 -0.01 0.15 -0.01 0.01 -0.01 5 6 -0.03 0.15 -0.05 0.09 -0.01 -0.15 -0.01 -0.01 -0.01 6 6 0.04 -0.13 -0.04 -0.08 0.04 0.04 0.04 0.00 -0.01 7 1 0.18 -0.10 0.07 0.06 -0.02 0.05 0.03 -0.10 -0.05 8 1 0.18 0.10 0.07 -0.06 -0.02 -0.05 0.03 0.10 -0.05 9 1 -0.19 0.16 -0.33 -0.12 0.08 0.08 -0.14 0.02 0.06 10 1 -0.04 -0.19 -0.05 -0.21 0.05 -0.40 0.05 0.15 0.04 11 1 -0.04 0.19 -0.05 0.21 0.05 0.40 0.05 -0.15 0.04 12 1 -0.19 -0.16 -0.33 0.12 0.08 -0.08 -0.14 -0.03 0.06 13 1 -0.18 -0.31 -0.14 0.40 -0.14 0.19 -0.03 -0.06 -0.04 14 1 -0.18 0.31 -0.14 -0.40 -0.14 -0.19 -0.03 0.06 -0.04 15 6 0.03 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.01 16 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 0.05 0.10 0.04 17 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 18 1 0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 0.12 19 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 20 1 -0.05 0.10 0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 21 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 0.01 0.02 0.01 -0.01 0.00 0.00 -0.09 0.00 -0.03 23 8 0.01 -0.02 0.01 0.01 0.00 0.00 -0.09 0.00 -0.02 31 32 33 A A A Frequencies -- 1077.8962 1107.4482 1157.9066 Red. masses -- 3.0380 1.7213 1.5083 Frc consts -- 2.0796 1.2438 1.1914 IR Inten -- 1.2377 4.9618 8.3314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 7 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 0.02 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 10 1 0.00 0.03 -0.04 -0.09 -0.24 -0.07 0.01 0.01 0.01 11 1 0.00 0.03 0.04 -0.09 0.24 -0.07 0.01 -0.01 0.01 12 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 13 1 0.02 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 14 1 -0.02 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 15 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.30 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 19 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.12 -0.06 20 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.12 -0.06 21 1 0.00 -0.01 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 22 8 0.12 -0.04 0.09 -0.01 0.00 0.00 0.02 -0.02 -0.04 23 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.02 0.02 -0.04 34 35 36 A A A Frequencies -- 1181.5975 1185.4401 1196.5604 Red. masses -- 1.1241 1.1605 2.1776 Frc consts -- 0.9247 0.9608 1.8369 IR Inten -- 43.7482 0.0070 263.4487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 5 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 7 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.02 -0.18 -0.10 8 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.02 0.18 -0.10 9 1 -0.23 0.02 -0.34 0.24 -0.05 0.49 0.11 0.00 0.16 10 1 -0.03 -0.01 -0.04 -0.04 -0.10 -0.02 -0.05 -0.12 -0.04 11 1 -0.03 0.01 -0.04 0.04 -0.10 0.02 -0.05 0.12 -0.04 12 1 -0.23 -0.02 -0.34 -0.24 -0.05 -0.49 0.11 0.00 0.15 13 1 0.14 0.29 0.14 -0.02 -0.07 -0.03 -0.03 -0.08 -0.03 14 1 0.14 -0.29 0.14 0.02 -0.07 0.03 -0.03 0.08 -0.03 15 6 0.03 0.00 0.03 0.00 0.00 0.00 0.12 0.00 0.06 16 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.04 0.07 17 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.04 0.07 18 1 -0.03 0.00 -0.04 0.00 0.01 0.00 0.03 0.00 -0.06 19 1 -0.01 -0.03 0.05 -0.03 0.00 0.01 0.38 -0.37 0.22 20 1 -0.01 0.03 0.05 0.03 0.00 -0.01 0.38 0.37 0.22 21 1 0.10 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 0.04 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 0.03 -0.09 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 -0.03 -0.09 37 38 39 A A A Frequencies -- 1206.3046 1224.4337 1280.9862 Red. masses -- 1.0780 1.1058 1.0912 Frc consts -- 0.9242 0.9767 1.0549 IR Inten -- 0.3518 2.7763 3.4833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 -0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 -0.01 -0.03 6 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.02 0.18 0.09 -0.01 0.02 0.01 8 1 0.00 0.01 0.00 0.02 -0.18 0.09 0.01 0.02 -0.01 9 1 0.00 0.00 0.00 0.01 -0.02 -0.13 0.03 -0.01 0.01 10 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.49 0.15 11 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.49 -0.15 12 1 0.00 0.00 0.00 0.01 0.02 -0.13 -0.03 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.14 -0.21 -0.15 -0.08 -0.42 -0.13 14 1 0.00 0.00 0.00 -0.14 0.21 -0.15 0.08 -0.42 0.14 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 -0.01 0.00 0.01 -0.01 0.01 -0.01 17 6 0.02 0.00 0.03 -0.01 0.00 0.01 0.01 0.01 0.01 18 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.04 0.00 19 1 0.03 -0.08 0.02 0.12 -0.07 0.02 0.01 -0.05 0.03 20 1 -0.03 -0.08 -0.02 0.12 0.07 0.02 -0.01 -0.05 -0.03 21 1 0.00 0.74 0.00 0.02 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.02 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1300.8651 1315.7721 1359.3643 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6176 8.6539 0.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 0.06 0.13 0.05 0.05 0.08 0.05 5 6 0.00 0.00 0.00 0.06 -0.13 0.05 -0.05 0.08 -0.05 6 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 7 1 0.00 -0.02 -0.01 0.04 0.14 0.12 0.03 0.22 0.12 8 1 0.00 -0.02 0.01 0.04 -0.14 0.12 -0.03 0.22 -0.12 9 1 -0.01 0.00 0.01 -0.06 -0.02 -0.04 -0.16 -0.01 -0.28 10 1 0.02 0.04 0.02 -0.13 -0.27 -0.13 -0.13 -0.29 -0.13 11 1 -0.02 0.04 -0.02 -0.13 0.27 -0.13 0.13 -0.29 0.13 12 1 0.01 0.00 -0.01 -0.06 0.02 -0.04 0.16 -0.01 0.28 13 1 0.00 -0.05 -0.01 -0.23 -0.42 -0.23 -0.18 -0.37 -0.17 14 1 0.00 -0.05 0.01 -0.23 0.42 -0.23 0.18 -0.37 0.17 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 0.02 -0.02 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.02 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 -0.13 0.07 -0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 -0.13 -0.07 -0.02 0.01 0.00 0.00 21 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4424 1452.0451 1455.9531 Red. masses -- 1.5739 1.3485 2.7892 Frc consts -- 1.8083 1.6752 3.4836 IR Inten -- 2.6863 4.8754 55.3955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.08 -0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.08 -0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.07 4 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 5 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 6 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.07 7 1 0.06 0.41 0.26 0.00 0.01 0.01 -0.02 0.09 0.06 8 1 -0.06 0.41 -0.26 0.00 0.01 -0.01 -0.02 -0.09 0.06 9 1 -0.16 0.05 -0.33 -0.01 0.00 -0.01 -0.20 -0.04 -0.15 10 1 0.05 0.17 0.08 0.01 0.01 0.02 -0.12 -0.24 -0.04 11 1 -0.05 0.17 -0.08 -0.01 0.01 -0.02 -0.12 0.24 -0.04 12 1 0.16 0.05 0.33 0.01 0.00 0.01 -0.20 0.04 -0.15 13 1 0.10 0.22 0.07 0.01 0.00 0.00 -0.01 -0.20 -0.10 14 1 -0.10 0.22 -0.07 -0.01 0.00 0.00 -0.01 0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.02 16 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.22 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.22 -0.01 18 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.11 0.15 -0.05 0.40 -0.16 0.17 20 1 0.00 0.00 0.00 0.10 0.15 0.05 0.40 0.16 0.17 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1475.5963 1500.6858 1522.8904 Red. masses -- 1.8947 1.0932 1.1547 Frc consts -- 2.4307 1.4505 1.5779 IR Inten -- 13.3479 0.7426 8.9357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.01 0.01 0.02 0.00 -0.02 -0.01 2 6 -0.02 -0.12 -0.03 -0.01 0.01 -0.02 0.00 0.02 -0.01 3 6 0.06 0.01 0.13 0.00 0.00 0.01 0.00 -0.01 0.01 4 6 -0.01 0.02 -0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.04 5 6 -0.01 -0.02 -0.01 0.03 0.04 0.03 -0.04 -0.03 -0.04 6 6 0.06 -0.01 0.13 0.00 0.00 -0.01 0.00 0.01 0.01 7 1 -0.07 -0.25 -0.27 0.00 -0.05 -0.01 0.00 0.01 0.01 8 1 -0.07 0.25 -0.27 0.00 -0.05 0.01 0.00 -0.01 0.01 9 1 -0.21 0.01 -0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 10 1 -0.06 -0.05 -0.08 0.01 -0.24 0.43 0.01 -0.24 0.42 11 1 -0.06 0.05 -0.08 -0.01 -0.24 -0.43 0.01 0.24 0.42 12 1 -0.21 -0.01 -0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 13 1 -0.12 -0.08 -0.08 0.45 -0.21 -0.01 0.45 -0.22 -0.01 14 1 -0.12 0.08 -0.08 -0.45 -0.21 0.01 0.45 0.22 -0.02 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 17 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 18 1 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 19 1 -0.06 0.03 -0.05 0.02 -0.01 0.00 -0.07 0.03 -0.04 20 1 -0.06 -0.03 -0.05 -0.02 -0.01 0.00 -0.07 -0.03 -0.04 21 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1558.5190 1565.1508 1606.7367 Red. masses -- 1.1609 3.7022 3.9085 Frc consts -- 1.6614 5.3434 5.9450 IR Inten -- 11.4097 9.1885 1.7509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.02 0.23 0.11 0.07 0.12 0.22 2 6 0.00 -0.04 0.02 0.02 -0.23 0.11 -0.07 0.12 -0.22 3 6 -0.01 0.02 -0.02 -0.04 0.09 -0.11 0.09 -0.09 0.22 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.01 -0.03 5 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.02 0.01 0.03 6 6 -0.01 -0.02 -0.02 -0.04 -0.09 -0.11 -0.09 -0.09 -0.22 7 1 0.00 -0.04 -0.03 -0.01 -0.20 -0.16 0.01 -0.45 -0.09 8 1 0.00 0.04 -0.03 -0.01 0.20 -0.16 -0.01 -0.45 0.09 9 1 0.01 0.02 0.00 0.03 0.10 -0.01 -0.15 -0.11 -0.25 10 1 0.01 -0.01 0.05 0.06 0.00 0.22 -0.03 0.05 -0.12 11 1 0.01 0.01 0.05 0.06 0.00 0.22 0.03 0.05 0.12 12 1 0.01 -0.02 0.00 0.03 -0.10 -0.01 0.15 -0.11 0.25 13 1 0.06 0.00 0.01 0.27 0.02 0.08 -0.20 0.00 -0.07 14 1 0.06 0.00 0.01 0.27 -0.02 0.07 0.20 0.00 0.07 15 6 -0.08 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.02 0.00 -0.01 0.18 -0.02 0.01 0.00 0.00 17 6 0.01 -0.02 0.00 -0.01 -0.18 -0.02 -0.01 0.00 0.00 18 1 0.38 0.00 0.58 -0.18 0.00 -0.27 0.00 0.00 0.00 19 1 0.00 0.00 0.02 0.13 -0.08 0.17 -0.02 -0.01 0.02 20 1 0.00 0.00 0.02 0.13 0.08 0.17 0.02 -0.01 -0.02 21 1 0.66 0.00 -0.20 -0.34 0.00 0.09 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.6501 3014.8036 3030.0721 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5057 5.6815 5.7371 IR Inten -- 202.8079 36.2546 74.7221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 5 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.01 0.00 0.00 0.52 -0.17 -0.15 0.48 -0.16 -0.14 11 1 0.01 0.00 0.00 -0.52 -0.17 0.15 0.48 0.16 -0.14 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.00 -0.09 -0.14 0.39 -0.10 -0.16 0.43 14 1 0.00 0.00 0.00 0.09 -0.14 -0.39 -0.10 0.16 0.43 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9468 3058.2047 3095.9238 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1881 IR Inten -- 2.6056 52.0549 40.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.00 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.39 0.14 0.09 -0.43 0.15 0.11 0.00 0.00 0.00 11 1 0.38 0.14 -0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.10 -0.20 0.52 -0.09 -0.19 0.48 0.00 0.00 0.00 14 1 0.10 -0.20 -0.52 -0.09 0.19 0.48 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3158.4351 3161.3394 3181.0572 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5056 IR Inten -- 16.7174 2.0151 26.5380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 7 1 0.12 -0.16 0.24 -0.08 0.10 -0.16 0.26 -0.31 0.49 8 1 -0.12 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 9 1 0.09 0.63 -0.03 0.09 0.66 -0.03 -0.04 -0.30 0.02 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.30 -0.02 13 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 14 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8104 3234.7445 3254.3541 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8814 IR Inten -- 22.7671 0.1551 7.2790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.21 0.43 0.51 0.21 0.44 0.51 20 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.21 -0.43 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.261611805.582601945.21661 X 0.99964 0.00000 0.02681 Y 0.00000 1.00000 -0.00001 Z -0.02681 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): 1.95475 0.99953 0.92778 1 imaginary frequencies ignored. Zero-point vibrational energy 506374.5 (Joules/Mol) 121.02640 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.27 157.86 189.92 233.88 240.57 (Kelvin) 335.27 381.73 563.36 759.51 789.66 838.22 858.74 1008.88 1070.94 1118.99 1174.76 1176.34 1199.30 1216.87 1246.04 1328.16 1380.92 1382.41 1395.78 1448.91 1460.55 1471.06 1502.69 1537.86 1550.85 1593.37 1665.97 1700.05 1705.58 1721.58 1735.60 1761.68 1843.05 1871.65 1893.10 1955.82 2009.17 2089.17 2094.79 2123.05 2159.15 2191.10 2242.36 2251.90 2311.73 4248.20 4337.62 4359.59 4365.17 4400.07 4454.34 4544.28 4548.46 4576.83 4599.49 4654.07 4682.28 Zero-point correction= 0.192868 (Hartree/Particle) Thermal correction to Energy= 0.202369 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157855 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= -500.350528 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.563 Vibrational 125.211 30.822 25.145 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.941 3.274 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.467 Vibration 6 0.654 1.790 1.856 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 0.246426D-72 -72.608313 -167.186820 Total V=0 0.127218D+17 16.104548 37.082092 Vib (Bot) 0.518568D-86 -86.285194 -198.679002 Vib (Bot) 1 0.311637D+01 0.493649 1.136669 Vib (Bot) 2 0.186680D+01 0.271098 0.624227 Vib (Bot) 3 0.154361D+01 0.188538 0.434126 Vib (Bot) 4 0.124270D+01 0.094365 0.217283 Vib (Bot) 5 0.120638D+01 0.081484 0.187623 Vib (Bot) 6 0.844098D+00 -0.073607 -0.169487 Vib (Bot) 7 0.730137D+00 -0.136596 -0.314524 Vib (Bot) 8 0.457997D+00 -0.339138 -0.780893 Vib (Bot) 9 0.303555D+00 -0.517762 -1.192191 Vib (Bot) 10 0.286252D+00 -0.543251 -1.250881 Vib (Bot) 11 0.260879D+00 -0.583561 -1.343699 Vib (Bot) 12 0.250988D+00 -0.600348 -1.382351 Vib (V=0) 0.267712D+03 2.427667 5.589910 Vib (V=0) 1 0.365623D+01 0.563033 1.296432 Vib (V=0) 2 0.243260D+01 0.386071 0.888961 Vib (V=0) 3 0.212257D+01 0.326862 0.752629 Vib (V=0) 4 0.183951D+01 0.264703 0.609500 Vib (V=0) 5 0.180589D+01 0.256691 0.591054 Vib (V=0) 6 0.148107D+01 0.170576 0.392766 Vib (V=0) 7 0.138493D+01 0.141428 0.325649 Vib (V=0) 8 0.117806D+01 0.071166 0.163866 Vib (V=0) 9 0.108493D+01 0.035403 0.081518 Vib (V=0) 10 0.107614D+01 0.031870 0.073383 Vib (V=0) 11 0.106397D+01 0.026928 0.062004 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 0.644617D+06 5.809301 13.376411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002927 0.000001262 0.000001141 2 6 0.000001251 -0.000000433 -0.000002402 3 6 -0.000004188 0.000000129 0.000005141 4 6 0.000001337 -0.000001908 -0.000001768 5 6 -0.000000704 -0.000000695 -0.000000984 6 6 0.000001199 0.000000129 -0.000002695 7 1 -0.000001352 0.000000664 -0.000000227 8 1 -0.000001176 0.000000446 0.000000159 9 1 0.000001675 -0.000000069 -0.000002302 10 1 0.000000033 -0.000000462 -0.000000743 11 1 0.000000267 -0.000000255 -0.000002437 12 1 -0.000001790 -0.000000072 0.000001558 13 1 0.000000186 0.000000389 -0.000000878 14 1 0.000001366 0.000000311 -0.000001249 15 6 -0.000006797 0.000047232 0.000000193 16 6 0.000012828 0.000006472 0.000012507 17 6 -0.000000427 0.000000181 -0.000004642 18 1 0.000001801 0.000006550 0.000003093 19 1 0.000005251 0.000001833 -0.000001793 20 1 -0.000003466 0.000003031 0.000003934 21 1 -0.000002590 -0.000004392 0.000001148 22 8 0.000022123 -0.000027527 -0.000003677 23 8 -0.000023900 -0.000032816 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047232 RMS 0.000009204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030265 RMS 0.000003802 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 0.00201 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 0.11527 0.11667 Eigenvalues --- 0.11768 0.13195 0.14208 0.18121 0.19394 Eigenvalues --- 0.24392 0.25447 0.26693 0.27825 0.28225 Eigenvalues --- 0.31134 0.31985 0.32367 0.32917 0.33149 Eigenvalues --- 0.33165 0.33536 0.34475 0.35340 0.35347 Eigenvalues --- 0.35768 0.35907 0.36978 0.36984 0.40506 Eigenvalues --- 0.42294 0.43281 0.44125 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56953 -0.56950 -0.17247 0.17243 0.15235 D79 D5 D11 D17 D44 1 -0.15231 -0.12040 0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 80.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025249 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66573 0.00000 0.00000 -0.00001 -0.00001 2.66572 R2 2.61365 0.00000 0.00000 0.00002 0.00002 2.61367 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R5 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R6 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R7 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R8 4.34158 0.00000 0.00000 -0.00001 -0.00001 4.34157 R9 2.94251 0.00000 0.00000 0.00000 0.00000 2.94251 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R12 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.07395 0.00000 0.00000 0.00000 0.00000 2.07396 R15 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R16 4.34161 0.00000 0.00000 -0.00004 -0.00004 4.34157 R17 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08770 R18 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R19 2.68520 -0.00003 0.00000 -0.00012 -0.00012 2.68508 R20 2.68494 0.00003 0.00000 0.00015 0.00015 2.68508 R21 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R22 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R23 2.63214 -0.00001 0.00000 -0.00006 -0.00006 2.63208 R24 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R25 2.63209 0.00000 0.00000 -0.00001 -0.00001 2.63208 A1 2.06879 0.00000 0.00000 0.00001 0.00001 2.06879 A2 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A3 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A4 2.06881 0.00000 0.00000 -0.00001 -0.00001 2.06879 A5 2.09083 0.00000 0.00000 0.00001 0.00001 2.09085 A6 2.09654 0.00000 0.00000 0.00002 0.00002 2.09656 A7 2.10510 0.00000 0.00000 -0.00005 -0.00005 2.10505 A8 2.07650 0.00000 0.00000 0.00002 0.00002 2.07652 A9 1.69925 0.00000 0.00000 0.00004 0.00004 1.69929 A10 2.02399 0.00000 0.00000 0.00001 0.00001 2.02401 A11 1.64497 0.00000 0.00000 0.00005 0.00005 1.64503 A12 1.73715 0.00000 0.00000 -0.00007 -0.00007 1.73708 A13 1.96914 0.00000 0.00000 0.00001 0.00001 1.96915 A14 1.88518 0.00000 0.00000 -0.00003 -0.00003 1.88515 A15 1.92305 0.00000 0.00000 0.00002 0.00002 1.92307 A16 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90575 A17 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A18 1.83809 0.00000 0.00000 0.00001 0.00001 1.83810 A19 1.96917 0.00000 0.00000 -0.00002 -0.00002 1.96915 A20 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A21 1.93714 0.00000 0.00000 0.00000 0.00000 1.93715 A22 1.88512 0.00000 0.00000 0.00003 0.00003 1.88515 A23 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A24 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83810 A25 2.10502 0.00000 0.00000 0.00003 0.00003 2.10505 A26 2.07655 0.00000 0.00000 -0.00003 -0.00003 2.07652 A27 1.69928 0.00000 0.00000 0.00001 0.00001 1.69929 A28 2.02402 0.00000 0.00000 -0.00002 -0.00002 2.02401 A29 1.64508 0.00000 0.00000 -0.00005 -0.00005 1.64503 A30 1.73702 0.00000 0.00000 0.00006 0.00006 1.73708 A31 1.92834 0.00000 0.00000 -0.00003 -0.00003 1.92830 A32 1.91840 -0.00001 0.00000 -0.00001 -0.00001 1.91839 A33 1.91837 0.00001 0.00000 0.00001 0.00001 1.91839 A34 1.91290 0.00000 0.00000 0.00007 0.00007 1.91297 A35 1.91305 -0.00001 0.00000 -0.00008 -0.00008 1.91297 A36 1.87194 0.00000 0.00000 0.00005 0.00005 1.87199 A37 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A38 1.54502 0.00000 0.00000 0.00003 0.00003 1.54505 A39 1.78647 0.00000 0.00000 0.00008 0.00008 1.78655 A40 2.21786 0.00000 0.00000 -0.00007 -0.00007 2.21779 A41 1.90135 0.00001 0.00000 0.00005 0.00005 1.90140 A42 2.03568 0.00000 0.00000 -0.00003 -0.00003 2.03565 A43 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A44 1.54507 0.00000 0.00000 -0.00002 -0.00002 1.54505 A45 1.78653 0.00000 0.00000 0.00002 0.00002 1.78655 A46 2.21774 0.00000 0.00000 0.00004 0.00004 2.21779 A47 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A48 2.03570 0.00000 0.00000 -0.00004 -0.00004 2.03565 A49 1.84807 0.00001 0.00000 0.00012 0.00012 1.84818 A50 1.84816 -0.00001 0.00000 0.00002 0.00002 1.84818 D1 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D2 -2.89459 0.00000 0.00000 0.00010 0.00010 -2.89449 D3 2.89437 0.00000 0.00000 0.00011 0.00011 2.89449 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 -0.58316 0.00000 0.00000 -0.00004 -0.00004 -0.58320 D6 2.98790 0.00000 0.00000 -0.00001 -0.00001 2.98789 D7 1.15175 0.00000 0.00000 -0.00008 -0.00008 1.15166 D8 2.80632 0.00000 0.00000 0.00001 0.00001 2.80633 D9 0.09420 0.00000 0.00000 0.00004 0.00004 0.09424 D10 -1.74195 0.00000 0.00000 -0.00003 -0.00003 -1.74199 D11 0.58318 0.00000 0.00000 0.00002 0.00002 0.58320 D12 -2.98789 0.00000 0.00000 0.00000 0.00000 -2.98789 D13 -1.15161 0.00000 0.00000 -0.00006 -0.00006 -1.15166 D14 -2.80641 0.00000 0.00000 0.00008 0.00008 -2.80633 D15 -0.09429 0.00000 0.00000 0.00005 0.00005 -0.09424 D16 1.74199 0.00000 0.00000 0.00000 0.00000 1.74199 D17 -0.55227 0.00000 0.00000 -0.00034 -0.00034 -0.55261 D18 1.55591 0.00000 0.00000 -0.00036 -0.00036 1.55554 D19 -2.72807 0.00000 0.00000 -0.00036 -0.00036 -2.72843 D20 3.00649 0.00000 0.00000 -0.00032 -0.00032 3.00618 D21 -1.16851 0.00000 0.00000 -0.00034 -0.00034 -1.16886 D22 0.83070 0.00000 0.00000 -0.00034 -0.00034 0.83036 D23 1.21298 0.00000 0.00000 -0.00027 -0.00027 1.21271 D24 -2.96203 0.00000 0.00000 -0.00029 -0.00029 -2.96232 D25 -0.96282 0.00000 0.00000 -0.00029 -0.00029 -0.96311 D26 0.99644 0.00000 0.00000 -0.00020 -0.00020 0.99624 D27 -3.04362 0.00000 0.00000 -0.00016 -0.00016 -3.04378 D28 -1.00215 0.00000 0.00000 -0.00020 -0.00020 -1.00236 D29 -1.12647 0.00000 0.00000 -0.00017 -0.00017 -1.12664 D30 1.11665 0.00000 0.00000 -0.00013 -0.00013 1.11653 D31 -3.12506 0.00000 0.00000 -0.00017 -0.00017 -3.12524 D32 3.11055 0.00000 0.00000 -0.00018 -0.00018 3.11036 D33 -0.92952 0.00000 0.00000 -0.00014 -0.00014 -0.92966 D34 1.11195 0.00000 0.00000 -0.00019 -0.00019 1.11176 D35 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D36 2.09589 0.00000 0.00000 0.00047 0.00047 2.09636 D37 -2.16856 0.00000 0.00000 0.00046 0.00046 -2.16811 D38 -2.09683 0.00000 0.00000 0.00047 0.00047 -2.09636 D39 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D40 2.01823 0.00000 0.00000 0.00050 0.00050 2.01872 D41 2.16765 0.00000 0.00000 0.00046 0.00046 2.16811 D42 -2.01921 0.00000 0.00000 0.00050 0.00050 -2.01872 D43 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D44 0.55289 0.00000 0.00000 -0.00029 -0.00029 0.55261 D45 -3.00586 0.00000 0.00000 -0.00032 -0.00032 -3.00618 D46 -1.21244 0.00000 0.00000 -0.00027 -0.00027 -1.21271 D47 -1.55524 0.00000 0.00000 -0.00030 -0.00030 -1.55555 D48 1.16919 0.00000 0.00000 -0.00033 -0.00033 1.16885 D49 2.96261 0.00000 0.00000 -0.00029 -0.00029 2.96232 D50 2.72873 0.00000 0.00000 -0.00030 -0.00030 2.72843 D51 -0.83003 0.00000 0.00000 -0.00033 -0.00033 -0.83036 D52 0.96339 0.00000 0.00000 -0.00029 -0.00029 0.96311 D53 -0.99606 0.00000 0.00000 -0.00019 -0.00019 -0.99624 D54 3.04390 0.00000 0.00000 -0.00012 -0.00012 3.04378 D55 1.00246 0.00000 0.00000 -0.00010 -0.00010 1.00236 D56 1.12680 0.00000 0.00000 -0.00016 -0.00016 1.12664 D57 -1.11644 0.00000 0.00000 -0.00009 -0.00009 -1.11653 D58 3.12531 0.00000 0.00000 -0.00007 -0.00007 3.12524 D59 -3.11019 0.00000 0.00000 -0.00018 -0.00018 -3.11036 D60 0.92977 0.00000 0.00000 -0.00011 -0.00011 0.92966 D61 -1.11167 0.00000 0.00000 -0.00009 -0.00009 -1.11176 D62 1.78578 0.00001 0.00000 0.00072 0.00072 1.78650 D63 -2.37489 0.00000 0.00000 0.00071 0.00071 -2.37418 D64 -0.29928 0.00000 0.00000 0.00068 0.00068 -0.29860 D65 -1.78587 0.00000 0.00000 -0.00063 -0.00063 -1.78650 D66 2.37472 0.00000 0.00000 -0.00055 -0.00055 2.37418 D67 0.29920 0.00000 0.00000 -0.00060 -0.00060 0.29860 D68 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D69 -1.77044 0.00000 0.00000 0.00023 0.00023 -1.77021 D70 1.91968 0.00000 0.00000 0.00025 0.00025 1.91993 D71 1.76998 0.00000 0.00000 0.00023 0.00023 1.77021 D72 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D73 -2.59330 0.00000 0.00000 0.00025 0.00025 -2.59305 D74 -1.92004 0.00000 0.00000 0.00012 0.00012 -1.91993 D75 2.59293 0.00000 0.00000 0.00012 0.00012 2.59305 D76 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D77 -2.16018 0.00000 0.00000 0.00024 0.00024 -2.15993 D78 -0.18581 0.00000 0.00000 0.00030 0.00030 -0.18551 D79 2.47176 0.00000 0.00000 0.00018 0.00018 2.47194 D80 2.16041 0.00000 0.00000 -0.00048 -0.00048 2.15993 D81 0.18599 0.00000 0.00000 -0.00049 -0.00049 0.18551 D82 -2.47144 0.00000 0.00000 -0.00050 -0.00050 -2.47194 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.172508D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,17) 2.2975 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5571 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0975 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0975 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R16 R(6,16) 2.2975 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1048 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0938 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4209 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4208 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3839 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0809 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5328 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7969 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1246 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.534 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.796 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6134 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.9745 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.36 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9662 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.2501 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.5314 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8235 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0129 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.1827 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1921 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9905 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.3146 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.825 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1915 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9902 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0093 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.1845 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3156 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6088 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9773 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3617 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.968 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.256 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.5237 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.4855 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.916 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.9147 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.6011 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.6098 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2544 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.0605 -DE/DX = 0.0 ! ! A38 A(6,16,19) 88.5234 -DE/DX = 0.0 ! ! A39 A(6,16,23) 102.3572 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.0739 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9395 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.6361 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0605 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5258 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.3609 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.0673 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9423 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.6367 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8865 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8918 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0091 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.8475 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.8355 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.4128 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.194 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.9902 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 160.7904 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.3972 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -99.8066 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.4137 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1934 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.9824 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -160.7955 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4026 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 99.8084 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.6428 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.1469 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -156.3069 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.2594 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.9509 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 47.5953 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 69.4987 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.7116 -DE/DX = 0.0 ! ! D25 D(17,3,4,13) -55.1654 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0919 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.3866 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -57.4192 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.5419 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 63.9796 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) -179.053 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.2211 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) -53.2574 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) 63.71 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0247 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.0859 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -124.2496 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1393 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0287 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6358 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 124.1969 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6925 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0279 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.6785 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.2231 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -69.4677 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.1089 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 66.9895 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 169.7449 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 156.3447 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -47.5569 -DE/DX = 0.0 ! ! D52 D(14,5,6,16) 55.1985 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -57.0699 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 174.4024 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) 57.4365 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 64.5606 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -63.9671 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) 179.067 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.2006 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) 53.2718 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) -63.6941 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.3177 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.0712 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.1472 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.3226 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.0616 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.1432 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0132 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) -101.4387 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) 109.9896 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 101.4123 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0133 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5849 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) -110.0105 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.564 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0077 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) -123.769 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.6459 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6213 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) 123.7826 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.6567 -DE/DX = 0.0 ! ! 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THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 15 minutes 36.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:01:10 2017.