Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8356. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59997 0.70339 1.45277 C -0.99005 1.35661 0.2914 C -0.99115 -1.35681 0.29072 C -0.60045 -0.70454 1.45234 C 0.62243 0.7 -0.95551 H 0.29506 1.41499 -1.68591 C 0.62242 -0.69936 -0.95615 H 0.29449 -1.41389 -1.6867 H -0.83706 -2.43018 0.18822 H -0.83556 2.43004 0.1898 C -2.08121 -0.77074 -0.5745 H -2.01844 -1.15606 -1.60898 H -3.05499 -1.13626 -0.1832 C -2.08075 0.77182 -0.57396 H -2.01803 1.15782 -1.60819 H -3.05419 1.13765 -0.18212 H -0.13798 1.24842 2.27065 H -0.13873 -1.25035 2.26986 O 1.74931 1.16419 -0.24348 O 1.74898 -1.16434 -0.24432 C 2.404 -0.00035 0.32798 H 3.4495 -0.00038 -0.00472 H 2.23788 -0.00076 1.4132 Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C7 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) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1415 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.1426 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.453 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0426 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.8883 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.1482 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.5413 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.1208 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.0048 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 98.1089 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 95.2472 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.507 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.5167 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1268 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.0135 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 98.1105 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 95.2275 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.51 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0458 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 120.1457 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 120.8884 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 87.8405 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.871 calculate D2E/DX2 analytically ! ! A21 A(2,5,19) 101.9225 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 131.7496 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 111.5758 calculate D2E/DX2 analytically ! ! A24 A(7,5,19) 109.2145 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.8539 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 87.8066 calculate D2E/DX2 analytically ! ! A27 A(3,7,20) 101.9188 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 131.7667 calculate D2E/DX2 analytically ! ! A29 A(5,7,20) 109.2208 calculate D2E/DX2 analytically ! ! A30 A(8,7,20) 111.5838 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 111.0895 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.6462 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8108 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.341 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.4137 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.2114 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8092 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 111.0905 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 107.6461 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.4135 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.2117 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3417 calculate D2E/DX2 analytically ! ! A43 A(5,19,21) 107.1296 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 107.13 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4987 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0658 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.716 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0653 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.712 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3557 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -65.1111 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.0746 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.432 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 103.9219 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -0.0416 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -155.535 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0103 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,18) 169.1117 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -169.1275 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,18) -0.0055 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -169.2766 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.2536 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,19) -57.6754 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -47.2592 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 179.271 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 64.3421 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 69.4772 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -63.9926 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,19) -178.9216 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.72 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -158.3132 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 86.836 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 68.1225 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -56.4707 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -171.3215 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.7042 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.111 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.7398 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 65.0975 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,18) -103.94 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.0491 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,18) 0.0116 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.4094 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,18) 155.5531 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.2629 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 169.2668 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 57.6648 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -179.2809 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 47.2489 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,20) -64.3531 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 63.9834 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -69.4868 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,20) 178.9112 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 158.2845 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -86.8659 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 33.6907 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.4811 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 171.3307 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -68.1127 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -45.093 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 69.7566 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.6868 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.0059 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 103.5237 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,20) -109.9979 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -103.5686 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.0508 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,20) 146.4276 calculate D2E/DX2 analytically ! ! D59 D(19,5,7,3) 110.0194 calculate D2E/DX2 analytically ! ! D60 D(19,5,7,8) -146.4628 calculate D2E/DX2 analytically ! ! D61 D(19,5,7,20) 0.0156 calculate D2E/DX2 analytically ! ! D62 D(2,5,19,21) 108.4008 calculate D2E/DX2 analytically ! ! D63 D(6,5,19,21) -159.1875 calculate D2E/DX2 analytically ! ! D64 D(7,5,19,21) -5.5362 calculate D2E/DX2 analytically ! ! D65 D(3,7,20,21) -108.4071 calculate D2E/DX2 analytically ! ! D66 D(5,7,20,21) 5.5113 calculate D2E/DX2 analytically ! ! D67 D(8,7,20,21) 159.2182 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.0161 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 124.9787 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -119.6401 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -124.9464 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0161 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.3973 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 119.6732 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.3642 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.017 calculate D2E/DX2 analytically ! ! D77 D(5,19,21,20) 8.7424 calculate D2E/DX2 analytically ! ! D78 D(5,19,21,22) 124.6424 calculate D2E/DX2 analytically ! ! D79 D(5,19,21,23) -108.2334 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -8.7332 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) -124.6335 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) 108.2453 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 -0.599968 0.703393 1.452770 2 6 0 -0.990050 1.356608 0.291396 3 6 0 -0.991151 -1.356808 0.290716 4 6 0 -0.600446 -0.704536 1.452336 5 6 0 0.622432 0.699997 -0.955507 6 1 0 0.295064 1.414988 -1.685908 7 6 0 0.622421 -0.699359 -0.956151 8 1 0 0.294494 -1.413885 -1.686696 9 1 0 -0.837057 -2.430182 0.188217 10 1 0 -0.835556 2.430037 0.189800 11 6 0 -2.081214 -0.770741 -0.574498 12 1 0 -2.018436 -1.156060 -1.608981 13 1 0 -3.054990 -1.136260 -0.183200 14 6 0 -2.080752 0.771821 -0.573957 15 1 0 -2.018034 1.157824 -1.608185 16 1 0 -3.054186 1.137653 -0.182116 17 1 0 -0.137977 1.248420 2.270650 18 1 0 -0.138730 -1.250346 2.269864 19 8 0 1.749314 1.164192 -0.243484 20 8 0 1.748982 -1.164342 -0.244324 21 6 0 2.404004 -0.000349 0.327983 22 1 0 3.449500 -0.000378 -0.004717 23 1 0 2.237876 -0.000756 1.413197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388396 0.000000 3 C 2.397462 2.713416 0.000000 4 C 1.407929 2.397475 1.388334 0.000000 5 C 2.700754 2.141496 2.896061 3.043986 0.000000 6 H 3.340471 2.358953 3.639264 3.891387 1.073251 7 C 3.043821 2.895416 2.142552 2.701155 1.399356 8 H 3.890909 3.638479 2.359301 3.340302 2.260681 9 H 3.387418 3.791284 1.089212 2.152170 3.638163 10 H 2.152184 1.089238 3.791384 3.387451 2.535842 11 C 2.911525 2.542838 1.510069 2.510998 3.101280 12 H 3.852783 3.313987 2.168977 3.403855 3.293351 13 H 3.476759 3.271637 2.129007 2.980965 4.182312 14 C 2.510981 1.510113 2.542823 2.911494 2.730923 15 H 3.403948 2.169026 3.314165 3.852886 2.758198 16 H 2.980708 2.129040 3.271394 3.476483 3.782485 17 H 1.086010 2.157586 3.381606 2.167384 3.359625 18 H 2.167367 3.381611 2.157541 1.086021 3.845286 19 O 2.934065 2.797720 3.761776 3.448090 1.411495 20 O 3.447626 3.760915 2.798507 2.934261 2.291431 21 C 3.283938 3.655444 3.656289 3.284322 2.304741 22 H 4.360935 4.651741 4.652587 4.361296 3.063795 23 H 2.924167 3.677007 3.677697 2.924536 2.951520 6 7 8 9 10 6 H 0.000000 7 C 2.260569 0.000000 8 H 2.828873 1.073210 0.000000 9 H 4.424859 2.536809 2.414242 0.000000 10 H 2.413899 3.637584 4.424250 4.860219 0.000000 11 C 3.414578 2.731373 2.700853 2.209843 3.518635 12 H 3.459550 2.758421 2.328553 2.499793 4.182692 13 H 4.471002 3.783079 3.681931 2.594496 4.217048 14 C 2.700852 3.101223 3.414278 3.518595 2.209868 15 H 2.328647 3.293369 3.459427 4.182769 2.499906 16 H 3.681818 4.182246 4.470768 4.216901 2.594397 17 H 3.983669 3.845035 4.789101 4.284548 2.492543 18 H 4.789605 3.360076 3.983566 2.492575 4.284560 19 O 2.063572 2.291420 3.293303 4.449180 2.910610 20 O 3.293173 1.411399 2.063551 2.911536 4.448355 21 C 3.241383 2.304702 3.241458 4.053159 4.052236 22 H 3.844494 3.063687 3.844622 4.931099 4.930158 23 H 3.922155 2.951534 3.922117 4.105837 4.105050 11 12 13 14 15 11 C 0.000000 12 H 1.105697 0.000000 13 H 1.111287 1.762863 0.000000 14 C 1.542562 2.189037 2.177752 0.000000 15 H 2.189033 2.313884 2.892867 1.105694 0.000000 16 H 2.177752 2.893068 2.273913 1.111281 1.762864 17 H 3.993501 4.936516 4.496337 3.477544 4.311402 18 H 3.477594 4.311337 3.812494 3.993486 4.936631 19 O 4.304240 4.630777 5.327011 3.864269 4.006914 20 O 3.864497 4.006968 4.804443 4.303980 4.630657 21 C 4.639521 4.964421 5.599305 4.639265 4.964326 22 H 5.613101 5.814429 6.605337 5.612844 5.814333 23 H 4.816466 5.346445 5.643783 4.816244 5.346384 16 17 18 19 20 16 H 0.000000 17 H 3.812165 0.000000 18 H 4.496068 2.498766 0.000000 19 O 4.803965 3.144810 3.963789 0.000000 20 O 5.326676 3.963222 3.145154 2.328534 0.000000 21 C 5.598847 3.434392 3.434951 1.453048 1.453089 22 H 6.604886 4.427955 4.428491 2.074576 2.074605 23 H 5.643307 2.817862 2.818441 2.083360 2.083345 21 22 23 21 C 0.000000 22 H 1.097156 0.000000 23 H 1.097856 1.865077 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 -0.599968 0.703393 1.452770 2 6 0 -0.990050 1.356608 0.291396 3 6 0 -0.991151 -1.356808 0.290716 4 6 0 -0.600446 -0.704536 1.452336 5 6 0 0.622432 0.699997 -0.955507 6 1 0 0.295064 1.414988 -1.685908 7 6 0 0.622421 -0.699359 -0.956151 8 1 0 0.294494 -1.413885 -1.686696 9 1 0 -0.837057 -2.430182 0.188217 10 1 0 -0.835556 2.430037 0.189800 11 6 0 -2.081214 -0.770741 -0.574498 12 1 0 -2.018436 -1.156060 -1.608981 13 1 0 -3.054990 -1.136260 -0.183200 14 6 0 -2.080752 0.771821 -0.573957 15 1 0 -2.018034 1.157824 -1.608185 16 1 0 -3.054186 1.137653 -0.182116 17 1 0 -0.137977 1.248420 2.270650 18 1 0 -0.138730 -1.250346 2.269864 19 8 0 1.749314 1.164192 -0.243484 20 8 0 1.748982 -1.164342 -0.244324 21 6 0 2.404004 -0.000349 0.327983 22 1 0 3.449500 -0.000378 -0.004717 23 1 0 2.237876 -0.000756 1.413197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533333 1.0814775 0.9943201 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6087301639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.485102601 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.91D-07 9.14D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.25D-10 3.32D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.07D-13 8.56D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.86D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16389 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16846 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44313 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38371 -0.36043 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01913 0.07805 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13653 0.14142 0.14560 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20494 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32776 0.36083 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47750 0.49764 0.50622 0.52495 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56854 0.57742 Alpha virt. eigenvalues -- 0.58338 0.60444 0.64152 0.65225 0.65949 Alpha virt. eigenvalues -- 0.68823 0.70221 0.72658 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77585 0.80106 0.81627 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84880 0.86326 0.86488 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89327 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96257 0.98250 1.02985 Alpha virt. eigenvalues -- 1.06452 1.08624 1.12204 1.14497 1.14722 Alpha virt. eigenvalues -- 1.19662 1.22464 1.23175 1.24552 1.29749 Alpha virt. eigenvalues -- 1.34491 1.37463 1.43127 1.44008 1.46358 Alpha virt. eigenvalues -- 1.47630 1.48042 1.54390 1.58078 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65741 1.71051 1.72669 1.75637 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85421 1.86722 1.89054 Alpha virt. eigenvalues -- 1.90421 1.93702 1.97105 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01701 2.02784 2.02908 2.07052 2.09493 Alpha virt. eigenvalues -- 2.12027 2.15213 2.17240 2.19878 2.24158 Alpha virt. eigenvalues -- 2.24884 2.28814 2.29743 2.31929 2.32810 Alpha virt. eigenvalues -- 2.36716 2.40700 2.41058 2.44791 2.45852 Alpha virt. eigenvalues -- 2.46220 2.51499 2.54838 2.59472 2.63292 Alpha virt. eigenvalues -- 2.65856 2.68552 2.69544 2.70087 2.73517 Alpha virt. eigenvalues -- 2.75553 2.83977 2.85344 2.86958 2.93933 Alpha virt. eigenvalues -- 3.12536 3.13303 4.01603 4.11854 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28715 4.38998 4.42131 4.46473 Alpha virt. eigenvalues -- 4.52191 4.64570 4.89260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882731 0.527962 -0.040486 0.551370 -0.021753 0.000173 2 C 0.527962 5.034320 -0.023553 -0.040459 0.159131 -0.034883 3 C -0.040486 -0.023553 5.034185 0.528082 -0.012629 0.002269 4 C 0.551370 -0.040459 0.528082 4.882406 -0.036053 0.001386 5 C -0.021753 0.159131 -0.012629 -0.036053 4.932100 0.367981 6 H 0.000173 -0.034883 0.002269 0.001386 0.367981 0.562685 7 C -0.036115 -0.012660 0.159009 -0.021670 0.471537 -0.040668 8 H 0.001388 0.002270 -0.034832 0.000163 -0.040680 -0.001618 9 H 0.006846 0.000278 0.361983 -0.036890 0.001635 -0.000062 10 H -0.036887 0.361977 0.000279 0.006846 -0.014503 -0.000549 11 C -0.029307 -0.038492 0.365947 -0.024935 -0.012975 0.000140 12 H 0.000771 0.002018 -0.039173 0.004047 0.000640 -0.000587 13 H 0.002364 0.002076 -0.033036 -0.006286 0.000493 0.000025 14 C -0.024927 0.365855 -0.038515 -0.029296 -0.025194 -0.002552 15 H 0.004050 -0.039177 0.002022 0.000771 -0.006432 0.008641 16 H -0.006287 -0.033010 0.002070 0.002366 0.002913 -0.000344 17 H 0.368955 -0.050518 0.005937 -0.050666 0.000656 -0.000176 18 H -0.050679 0.005938 -0.050521 0.368949 0.000524 0.000013 19 O 0.003098 -0.033001 -0.000164 0.002947 0.226559 -0.034802 20 O 0.002963 -0.000169 -0.032954 0.003094 -0.036300 0.002058 21 C -0.000103 0.000364 0.000365 -0.000108 -0.053342 0.005551 22 H 0.000462 -0.000134 -0.000134 0.000461 0.004160 0.000066 23 H -0.000766 0.001404 0.001401 -0.000761 0.003747 -0.000345 7 8 9 10 11 12 1 C -0.036115 0.001388 0.006846 -0.036887 -0.029307 0.000771 2 C -0.012660 0.002270 0.000278 0.361977 -0.038492 0.002018 3 C 0.159009 -0.034832 0.361983 0.000279 0.365947 -0.039173 4 C -0.021670 0.000163 -0.036890 0.006846 -0.024935 0.004047 5 C 0.471537 -0.040680 0.001635 -0.014503 -0.012975 0.000640 6 H -0.040668 -0.001618 -0.000062 -0.000549 0.000140 -0.000587 7 C 4.931946 0.367989 -0.014473 0.001641 -0.025105 -0.006438 8 H 0.367989 0.562631 -0.000542 -0.000062 -0.002554 0.008638 9 H -0.014473 -0.000542 0.607347 -0.000004 -0.051181 -0.001366 10 H 0.001641 -0.000062 -0.000004 0.607345 0.005493 -0.000179 11 C -0.025105 -0.002554 -0.051181 0.005493 5.085991 0.359020 12 H -0.006438 0.008638 -0.001366 -0.000179 0.359020 0.627297 13 H 0.002909 -0.000344 -0.000897 -0.000119 0.363294 -0.042689 14 C -0.012995 0.000143 0.005494 -0.051166 0.334344 -0.030676 15 H 0.000641 -0.000587 -0.000179 -0.001363 -0.030683 -0.012260 16 H 0.000493 0.000025 -0.000119 -0.000900 -0.035425 0.004905 17 H 0.000524 0.000013 -0.000140 -0.007364 -0.000131 0.000015 18 H 0.000658 -0.000176 -0.007365 -0.000140 0.005177 -0.000175 19 O -0.036296 0.002058 -0.000020 0.001670 0.000256 -0.000005 20 O 0.226595 -0.034803 0.001668 -0.000020 0.000863 0.000187 21 C -0.053331 0.005552 -0.000118 -0.000118 -0.000033 -0.000011 22 H 0.004154 0.000066 0.000001 0.000001 0.000005 0.000000 23 H 0.003754 -0.000344 -0.000006 -0.000006 -0.000039 -0.000003 13 14 15 16 17 18 1 C 0.002364 -0.024927 0.004050 -0.006287 0.368955 -0.050679 2 C 0.002076 0.365855 -0.039177 -0.033010 -0.050518 0.005938 3 C -0.033036 -0.038515 0.002022 0.002070 0.005937 -0.050521 4 C -0.006286 -0.029296 0.000771 0.002366 -0.050666 0.368949 5 C 0.000493 -0.025194 -0.006432 0.002913 0.000656 0.000524 6 H 0.000025 -0.002552 0.008641 -0.000344 -0.000176 0.000013 7 C 0.002909 -0.012995 0.000641 0.000493 0.000524 0.000658 8 H -0.000344 0.000143 -0.000587 0.000025 0.000013 -0.000176 9 H -0.000897 0.005494 -0.000179 -0.000119 -0.000140 -0.007365 10 H -0.000119 -0.051166 -0.001363 -0.000900 -0.007364 -0.000140 11 C 0.363294 0.334344 -0.030683 -0.035425 -0.000131 0.005177 12 H -0.042689 -0.030676 -0.012260 0.004905 0.000015 -0.000175 13 H 0.608939 -0.035442 0.004904 -0.011024 0.000005 -0.000024 14 C -0.035442 5.086162 0.359014 0.363277 0.005176 -0.000132 15 H 0.004904 0.359014 0.627289 -0.042677 -0.000175 0.000015 16 H -0.011024 0.363277 -0.042677 0.608905 -0.000024 0.000005 17 H 0.000005 0.005176 -0.000175 -0.000024 0.612706 -0.007235 18 H -0.000024 -0.000132 0.000015 0.000005 -0.007235 0.612729 19 O -0.000001 0.000868 0.000187 -0.000042 0.000096 -0.000046 20 O -0.000042 0.000257 -0.000005 -0.000001 -0.000046 0.000093 21 C 0.000001 -0.000034 -0.000011 0.000001 -0.000235 -0.000235 22 H 0.000000 0.000005 0.000000 0.000000 -0.000005 -0.000005 23 H 0.000002 -0.000039 -0.000003 0.000002 0.001128 0.001127 19 20 21 22 23 1 C 0.003098 0.002963 -0.000103 0.000462 -0.000766 2 C -0.033001 -0.000169 0.000364 -0.000134 0.001404 3 C -0.000164 -0.032954 0.000365 -0.000134 0.001401 4 C 0.002947 0.003094 -0.000108 0.000461 -0.000761 5 C 0.226559 -0.036300 -0.053342 0.004160 0.003747 6 H -0.034802 0.002058 0.005551 0.000066 -0.000345 7 C -0.036296 0.226595 -0.053331 0.004154 0.003754 8 H 0.002058 -0.034803 0.005552 0.000066 -0.000344 9 H -0.000020 0.001668 -0.000118 0.000001 -0.000006 10 H 0.001670 -0.000020 -0.000118 0.000001 -0.000006 11 C 0.000256 0.000863 -0.000033 0.000005 -0.000039 12 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 13 H -0.000001 -0.000042 0.000001 0.000000 0.000002 14 C 0.000868 0.000257 -0.000034 0.000005 -0.000039 15 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 16 H -0.000042 -0.000001 0.000001 0.000000 0.000002 17 H 0.000096 -0.000046 -0.000235 -0.000005 0.001128 18 H -0.000046 0.000093 -0.000235 -0.000005 0.001127 19 O 8.234661 -0.040870 0.250659 -0.037553 -0.044655 20 O -0.040870 8.234562 0.250617 -0.037545 -0.044654 21 C 0.250659 0.250617 4.669244 0.355662 0.361532 22 H -0.037553 -0.037545 0.355662 0.620102 -0.059681 23 H -0.044655 -0.044654 0.361532 -0.059681 0.626071 Mulliken charges: 1 1 C -0.105824 2 C -0.157535 3 C -0.157552 4 C -0.105766 5 C 0.087785 6 H 0.165598 7 C 0.087901 8 H 0.165604 9 H 0.128108 10 H 0.128128 11 C -0.269670 12 H 0.126023 13 H 0.144891 14 C -0.269626 15 H 0.126019 16 H 0.144893 17 H 0.121503 18 H 0.121503 19 O -0.495604 20 O -0.495550 21 C 0.208130 22 H 0.149910 23 H 0.151133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015679 2 C -0.029407 3 C -0.029444 4 C 0.015737 5 C 0.253382 7 C 0.253504 11 C 0.001244 14 C 0.001285 19 O -0.495604 20 O -0.495550 21 C 0.509174 APT charges: 1 1 C -0.497505 2 C -0.482174 3 C -0.482076 4 C -0.497385 5 C -0.353687 6 H 0.483167 7 C -0.353613 8 H 0.483103 9 H 0.466537 10 H 0.466532 11 C -0.945894 12 H 0.407653 13 H 0.558218 14 C -0.945845 15 H 0.407695 16 H 0.558174 17 H 0.489209 18 H 0.489229 19 O -0.333070 20 O -0.332921 21 C -0.524192 22 H 0.634328 23 H 0.304517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008296 2 C -0.015642 3 C -0.015538 4 C -0.008156 5 C 0.129480 7 C 0.129490 11 C 0.019977 14 C 0.020024 19 O -0.333070 20 O -0.332921 21 C 0.414653 Electronic spatial extent (au): = 1410.8654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4378 Y= 0.0001 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6241 YY= -66.2816 ZZ= -62.7824 XY= -0.0020 XZ= 3.8744 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0614 YY= -1.7189 ZZ= 1.7803 XY= -0.0020 XZ= 3.8744 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3742 YYY= 0.0027 ZZZ= -3.1462 XYY= -4.3888 XXY= -0.0062 XXZ= 2.3006 XZZ= 9.8002 YZZ= -0.0033 YYZ= -2.9593 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6474 YYYY= -455.1818 ZZZZ= -374.2174 XXXY= -0.0250 XXXZ= 9.5827 YYYX= 0.0056 YYYZ= -0.0021 ZZZX= 10.5948 ZZZY= 0.0037 XXYY= -266.3706 XXZZ= -239.5826 YYZZ= -133.3052 XXYZ= -0.0013 YYXZ= 2.6254 ZZXY= 0.0009 N-N= 6.586087301639D+02 E-N=-2.482286377071D+03 KE= 4.957891817405D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.801 0.016 173.595 -16.420 0.015 165.684 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 -0.005001137 -0.015213637 0.013677126 2 6 0.011005514 -0.001661271 -0.018219421 3 6 0.011015626 0.001673135 -0.018225811 4 6 -0.004971060 0.015222049 0.013685841 5 6 0.004294767 0.014603416 0.020479933 6 1 0.000380678 -0.003917290 -0.011772819 7 6 0.004296059 -0.014613976 0.020474619 8 1 0.000381847 0.003913068 -0.011786374 9 1 -0.001644053 -0.000162091 0.003611575 10 1 -0.001645289 0.000144114 0.003609622 11 6 -0.014047862 -0.008912130 -0.000117991 12 1 0.000755159 -0.000228478 0.004955638 13 1 0.005669014 0.002519723 -0.003747849 14 6 -0.014044276 0.008924840 -0.000099191 15 1 0.000759267 0.000224408 0.004954017 16 1 0.005669914 -0.002519713 -0.003747797 17 1 0.001479996 0.000388153 -0.000140890 18 1 0.001475933 -0.000388765 -0.000144803 19 8 0.003989747 -0.018081623 -0.000486748 20 8 0.003993695 0.018077310 -0.000470445 21 6 -0.022875392 0.000013226 -0.021292751 22 1 0.000566441 -0.000003471 0.007633003 23 1 0.008495412 -0.000000996 -0.002828483 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875392 RMS 0.009291631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015481154 RMS 0.003590395 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 --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02906 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05196 0.05538 0.07207 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08527 0.09269 0.09516 Eigenvalues --- 0.09588 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11897 0.12700 0.14579 0.18653 0.19122 Eigenvalues --- 0.23561 0.25505 0.25895 0.26152 0.28655 Eigenvalues --- 0.29816 0.29994 0.30414 0.31514 0.31909 Eigenvalues --- 0.32177 0.32740 0.33970 0.35269 0.35275 Eigenvalues --- 0.35974 0.36063 0.37418 0.38795 0.39132 Eigenvalues --- 0.41542 0.41729 0.43881 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55196 -0.55162 -0.18642 0.18641 0.14244 D67 R13 D3 D33 D6 1 -0.14235 0.13195 0.12189 -0.12184 0.12042 RFO step: Lambda0=4.205525033D-03 Lambda=-1.19767748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930484 RMS(Int)= 0.00049521 Iteration 2 RMS(Cart)= 0.00048753 RMS(Int)= 0.00016044 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 0.01188 0.00000 -0.00458 -0.00471 2.61897 R2 2.66060 -0.01155 0.00000 0.00283 0.00254 2.66314 R3 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04684 0.00087 0.00000 0.18381 0.18394 4.23078 R5 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R6 2.85370 0.00361 0.00000 0.00563 0.00558 2.85928 R7 2.62357 0.01189 0.00000 -0.00453 -0.00467 2.61890 R8 4.04884 0.00086 0.00000 0.18342 0.18354 4.23238 R9 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R10 2.85362 0.00362 0.00000 0.00567 0.00563 2.85924 R11 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R12 2.02815 0.00529 0.00000 0.00885 0.00885 2.03700 R13 2.64440 0.00245 0.00000 -0.02295 -0.02279 2.62161 R14 2.66734 -0.00893 0.00000 -0.03079 -0.03087 2.63647 R15 2.02807 0.00530 0.00000 0.00889 0.00889 2.03696 R16 2.66716 -0.00893 0.00000 -0.03073 -0.03081 2.63635 R17 2.08947 -0.00451 0.00000 -0.01017 -0.01017 2.07930 R18 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08258 R19 2.91502 0.00338 0.00000 0.01877 0.01866 2.93368 R20 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R21 2.10002 -0.00712 0.00000 -0.01744 -0.01744 2.08258 R22 2.74586 -0.01548 0.00000 -0.04368 -0.04347 2.70239 R23 2.74594 -0.01548 0.00000 -0.04370 -0.04350 2.70245 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06023 -0.00030 0.00000 0.00495 0.00479 2.06502 A2 2.10990 -0.00011 0.00000 -0.00749 -0.00757 2.10233 A3 2.09698 0.00015 0.00000 -0.00217 -0.00228 2.09470 A4 1.70242 0.00253 0.00000 0.00319 0.00320 1.70562 A5 2.09650 -0.00077 0.00000 -0.00752 -0.00767 2.08884 A6 2.09448 0.00006 0.00000 0.00584 0.00599 2.10047 A7 1.71232 0.00001 0.00000 0.00304 0.00323 1.71556 A8 1.66238 0.00102 0.00000 -0.01263 -0.01280 1.64958 A9 2.01598 -0.00078 0.00000 0.00430 0.00429 2.02027 A10 1.70199 0.00253 0.00000 0.00327 0.00328 1.70527 A11 2.09661 -0.00076 0.00000 -0.00755 -0.00770 2.08891 A12 2.09463 0.00006 0.00000 0.00580 0.00595 2.10058 A13 1.71235 0.00001 0.00000 0.00309 0.00328 1.71563 A14 1.66203 0.00103 0.00000 -0.01256 -0.01273 1.64930 A15 2.01603 -0.00078 0.00000 0.00429 0.00428 2.02031 A16 2.06029 -0.00029 0.00000 0.00496 0.00480 2.06509 A17 2.09694 0.00015 0.00000 -0.00214 -0.00226 2.09468 A18 2.10990 -0.00012 0.00000 -0.00751 -0.00759 2.10231 A19 1.53311 0.00226 0.00000 0.00140 0.00056 1.53367 A20 1.88270 -0.00061 0.00000 -0.00886 -0.00865 1.87406 A21 1.77888 0.00558 0.00000 0.01670 0.01662 1.79550 A22 2.29946 -0.00319 0.00000 -0.03811 -0.03820 2.26127 A23 1.94736 0.00302 0.00000 0.03831 0.03843 1.98580 A24 1.90615 -0.00306 0.00000 -0.00135 -0.00144 1.90472 A25 1.88241 -0.00062 0.00000 -0.00884 -0.00863 1.87378 A26 1.53251 0.00227 0.00000 0.00154 0.00071 1.53322 A27 1.77882 0.00558 0.00000 0.01674 0.01665 1.79547 A28 2.29976 -0.00319 0.00000 -0.03819 -0.03827 2.26149 A29 1.90626 -0.00306 0.00000 -0.00137 -0.00145 1.90481 A30 1.94750 0.00302 0.00000 0.03828 0.03841 1.98591 A31 1.93888 -0.00148 0.00000 -0.00831 -0.00824 1.93064 A32 1.87878 0.00170 0.00000 0.00318 0.00324 1.88202 A33 1.96892 -0.00151 0.00000 -0.00033 -0.00053 1.96839 A34 1.83855 -0.00055 0.00000 -0.00059 -0.00061 1.83793 A35 1.92708 0.00171 0.00000 0.00920 0.00919 1.93627 A36 1.90610 0.00023 0.00000 -0.00333 -0.00319 1.90291 A37 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A38 1.93889 -0.00148 0.00000 -0.00831 -0.00824 1.93066 A39 1.87878 0.00169 0.00000 0.00316 0.00322 1.88200 A40 1.92708 0.00171 0.00000 0.00919 0.00918 1.93626 A41 1.90610 0.00023 0.00000 -0.00332 -0.00318 1.90292 A42 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A43 1.86977 0.00120 0.00000 -0.00280 -0.00280 1.86696 A44 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86695 A45 1.85875 0.00363 0.00000 0.01214 0.01205 1.87080 A46 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A47 1.89745 0.00171 0.00000 0.01533 0.01503 1.91248 A48 1.88610 0.00076 0.00000 0.01880 0.01841 1.90450 A49 1.89738 0.00171 0.00000 0.01534 0.01503 1.91242 A50 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 D1 -1.13640 0.00079 0.00000 -0.00654 -0.00633 -1.14273 D2 -2.95091 -0.00061 0.00000 -0.01006 -0.01001 -2.96092 D3 0.61840 0.00355 0.00000 -0.01807 -0.01804 0.60037 D4 1.81378 -0.00074 0.00000 -0.03447 -0.03431 1.77947 D5 -0.00073 -0.00214 0.00000 -0.03799 -0.03799 -0.03872 D6 -2.71460 0.00202 0.00000 -0.04600 -0.04602 -2.76061 D7 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00015 D8 2.95156 -0.00154 0.00000 -0.02827 -0.02840 2.92316 D9 -2.95183 0.00155 0.00000 0.02836 0.02848 -2.92335 D10 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D11 -2.95443 -0.00331 0.00000 -0.04666 -0.04661 -3.00104 D12 0.99926 -0.00063 0.00000 -0.00378 -0.00367 0.99559 D13 -1.00663 0.00050 0.00000 -0.00646 -0.00622 -1.01284 D14 -0.82483 -0.00347 0.00000 -0.05293 -0.05297 -0.87780 D15 3.12887 -0.00079 0.00000 -0.01005 -0.01004 3.11883 D16 1.12298 0.00034 0.00000 -0.01273 -0.01258 1.11040 D17 1.21261 -0.00406 0.00000 -0.05058 -0.05065 1.16196 D18 -1.11688 -0.00138 0.00000 -0.00771 -0.00772 -1.12460 D19 -3.12277 -0.00025 0.00000 -0.01038 -0.01026 -3.13303 D20 -0.58852 -0.00302 0.00000 0.01880 0.01872 -0.56980 D21 -2.76309 -0.00298 0.00000 0.01333 0.01337 -2.74972 D22 1.51557 -0.00252 0.00000 0.01660 0.01661 1.53218 D23 1.18896 0.00059 0.00000 0.01611 0.01591 1.20487 D24 -0.98560 0.00062 0.00000 0.01064 0.01055 -0.97505 D25 -2.99012 0.00109 0.00000 0.01391 0.01380 -2.97633 D26 2.96190 0.00097 0.00000 0.01397 0.01385 2.97574 D27 0.78733 0.00100 0.00000 0.00849 0.00849 0.79583 D28 -1.21719 0.00147 0.00000 0.01177 0.01173 -1.20546 D29 1.13617 -0.00078 0.00000 0.00661 0.00641 1.14257 D30 -1.81410 0.00075 0.00000 0.03451 0.03435 -1.77975 D31 2.95046 0.00061 0.00000 0.01023 0.01018 2.96065 D32 0.00020 0.00214 0.00000 0.03813 0.03813 0.03833 D33 -0.61801 -0.00355 0.00000 0.01803 0.01800 -0.60001 D34 2.71491 -0.00203 0.00000 0.04593 0.04594 2.76085 D35 -0.99943 0.00063 0.00000 0.00381 0.00370 -0.99573 D36 2.95426 0.00331 0.00000 0.04668 0.04663 3.00089 D37 1.00644 -0.00050 0.00000 0.00648 0.00624 1.01268 D38 -3.12904 0.00079 0.00000 0.01008 0.01007 -3.11897 D39 0.82465 0.00347 0.00000 0.05295 0.05300 0.87764 D40 -1.12317 -0.00034 0.00000 0.01276 0.01261 -1.11056 D41 1.11672 0.00138 0.00000 0.00773 0.00774 1.12446 D42 -1.21277 0.00406 0.00000 0.05060 0.05066 -1.16211 D43 3.12259 0.00025 0.00000 0.01040 0.01028 3.13287 D44 2.76259 0.00298 0.00000 -0.01328 -0.01332 2.74927 D45 -1.51610 0.00252 0.00000 -0.01655 -0.01656 -1.53266 D46 0.58801 0.00301 0.00000 -0.01876 -0.01868 0.56933 D47 0.98578 -0.00062 0.00000 -0.01071 -0.01063 0.97516 D48 2.99028 -0.00109 0.00000 -0.01398 -0.01387 2.97641 D49 -1.18879 -0.00059 0.00000 -0.01619 -0.01599 -1.20478 D50 -0.78702 -0.00100 0.00000 -0.00865 -0.00865 -0.79567 D51 1.21748 -0.00147 0.00000 -0.01192 -0.01189 1.20559 D52 -2.96159 -0.00097 0.00000 -0.01413 -0.01401 -2.97560 D53 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D54 1.80683 0.00092 0.00000 -0.02744 -0.02711 1.77972 D55 -1.91983 -0.00473 0.00000 -0.01444 -0.01439 -1.93421 D56 -1.80761 -0.00092 0.00000 0.02765 0.02732 -1.78029 D57 -0.00089 0.00000 0.00000 0.00022 0.00022 -0.00067 D58 2.55564 -0.00565 0.00000 0.01322 0.01294 2.56858 D59 1.92020 0.00473 0.00000 0.01438 0.01433 1.93453 D60 -2.55626 0.00565 0.00000 -0.01305 -0.01278 -2.56903 D61 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D62 1.89195 0.00059 0.00000 0.01092 0.01100 1.90295 D63 -2.77835 0.00603 0.00000 0.02795 0.02804 -2.75031 D64 -0.09663 -0.00019 0.00000 0.01349 0.01340 -0.08323 D65 -1.89206 -0.00059 0.00000 -0.01087 -0.01095 -1.90301 D66 0.09619 0.00019 0.00000 -0.01341 -0.01331 0.08288 D67 2.77888 -0.00603 0.00000 -0.02805 -0.02814 2.75074 D68 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00025 D69 2.18129 -0.00176 0.00000 -0.00411 -0.00418 2.17711 D70 -2.08811 -0.00132 0.00000 -0.00155 -0.00159 -2.08970 D71 -2.18073 0.00176 0.00000 0.00404 0.00412 -2.17661 D72 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00025 D73 2.01406 0.00044 0.00000 0.00253 0.00256 2.01662 D74 2.08869 0.00132 0.00000 0.00150 0.00154 2.09023 D75 -2.01349 -0.00044 0.00000 -0.00258 -0.00261 -2.01609 D76 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D77 0.15258 0.00084 0.00000 -0.02007 -0.02008 0.13251 D78 2.17542 0.00393 0.00000 0.01704 0.01731 2.19274 D79 -1.88903 -0.00395 0.00000 -0.05221 -0.05243 -1.94146 D80 -0.15242 -0.00083 0.00000 0.02004 0.02005 -0.13238 D81 -2.17527 -0.00393 0.00000 -0.01707 -0.01734 -2.19261 D82 1.88924 0.00396 0.00000 0.05217 0.05239 1.94163 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.190808 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-4.014233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656418 0.704100 1.485889 2 6 0 -1.031750 1.361998 0.325278 3 6 0 -1.032736 -1.362144 0.324515 4 6 0 -0.656847 -0.705174 1.485428 5 6 0 0.672396 0.693929 -0.963881 6 1 0 0.320003 1.380808 -1.716181 7 6 0 0.672360 -0.693366 -0.964495 8 1 0 0.319498 -1.379735 -1.717011 9 1 0 -0.881351 -2.437085 0.240097 10 1 0 -0.879922 2.436951 0.241693 11 6 0 -2.098659 -0.775663 -0.575016 12 1 0 -2.001367 -1.168557 -1.598180 13 1 0 -3.077203 -1.134846 -0.217293 14 6 0 -2.098237 0.776771 -0.574439 15 1 0 -2.000988 1.170357 -1.597340 16 1 0 -3.076478 1.136233 -0.216179 17 1 0 -0.179395 1.247489 2.297558 18 1 0 -0.180114 -1.249366 2.296737 19 8 0 1.789428 1.150854 -0.263932 20 8 0 1.789126 -1.151072 -0.264758 21 6 0 2.441780 -0.000371 0.278415 22 1 0 3.493565 -0.000397 -0.038103 23 1 0 2.338847 -0.000783 1.370402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385901 0.000000 3 C 2.399952 2.724143 0.000000 4 C 1.409274 2.399938 1.385865 0.000000 5 C 2.786974 2.238830 2.965616 3.118252 0.000000 6 H 3.415345 2.448498 3.676701 3.944092 1.077933 7 C 3.118164 2.965135 2.239679 2.787302 1.387295 8 H 3.943774 3.676128 2.448811 3.415246 2.234239 9 H 3.386685 3.803013 1.088826 2.144940 3.696883 10 H 2.144936 1.088835 3.803069 3.386678 2.627019 11 C 2.918404 2.553120 1.513046 2.515794 3.160643 12 H 3.850611 3.323184 2.161592 3.395747 3.319668 13 H 3.484644 3.272994 2.127221 2.990318 4.238079 14 C 2.515765 1.513068 2.553110 2.918359 2.799096 15 H 3.395815 2.161621 3.323341 3.850686 2.788411 16 H 2.990061 2.127219 3.272785 3.484374 3.848214 17 H 1.087029 2.151630 3.381017 2.168043 3.415986 18 H 2.168034 3.381000 2.151591 1.087034 3.890347 19 O 3.040334 2.889775 3.824401 3.534030 1.395159 20 O 3.533710 3.823742 2.890449 3.040519 2.267132 21 C 3.398986 3.731442 3.732132 3.399282 2.270699 22 H 4.476743 4.739899 4.740595 4.477028 3.049287 23 H 3.079256 3.782907 3.783484 3.079543 2.951027 6 7 8 9 10 6 H 0.000000 7 C 2.234141 0.000000 8 H 2.760543 1.077912 0.000000 9 H 4.454950 2.627854 2.527904 0.000000 10 H 2.527554 3.696398 4.454461 4.874037 0.000000 11 C 3.435484 2.799467 2.741632 2.215079 3.531745 12 H 3.449919 2.788580 2.333481 2.498572 4.200292 13 H 4.485108 3.848694 3.721117 2.593608 4.218583 14 C 2.741591 3.160642 3.435322 3.531735 2.215075 15 H 2.333540 3.319750 3.449920 4.200404 2.498618 16 H 3.721009 4.238065 4.485003 4.218456 2.593525 17 H 4.046885 3.890167 4.823689 4.278081 2.476316 18 H 4.824049 3.416355 4.046824 2.476324 4.278069 19 O 2.078730 2.267108 3.267417 4.501157 3.005850 20 O 3.267318 1.395096 2.078733 3.006685 4.500468 21 C 3.223044 2.270664 3.223112 4.120952 4.120145 22 H 3.846449 3.049198 3.846558 5.015449 5.014613 23 H 3.938467 2.951033 3.938451 4.193189 4.192494 11 12 13 14 15 11 C 0.000000 12 H 1.100316 0.000000 13 H 1.102056 1.750832 0.000000 14 C 1.552435 2.200393 2.177202 0.000000 15 H 2.200381 2.338913 2.894258 1.100315 0.000000 16 H 2.177209 2.894451 2.271079 1.102052 1.750842 17 H 4.003549 4.932914 4.516336 3.485958 4.300509 18 H 3.485997 4.300451 3.837524 4.003509 4.932999 19 O 4.350341 4.640045 5.376868 3.917945 4.018160 20 O 3.918171 4.018228 4.866587 4.350180 4.640017 21 C 4.684550 4.962643 5.656142 4.684343 4.962585 22 H 5.671180 5.830327 6.670388 5.670970 5.830266 23 H 4.906786 5.386430 5.756777 4.906599 5.386393 16 17 18 19 20 16 H 0.000000 17 H 3.837232 0.000000 18 H 4.516056 2.496855 0.000000 19 O 4.866163 3.232156 4.024572 0.000000 20 O 5.376637 4.024131 3.232463 2.301926 0.000000 21 C 5.655764 3.536191 3.536656 1.430043 1.430072 22 H 6.670016 4.528042 4.528500 2.068928 2.068946 23 H 5.756370 2.959619 2.960105 2.073446 2.073428 21 22 23 21 C 0.000000 22 H 1.098379 0.000000 23 H 1.096827 1.821334 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 -0.700022 0.704211 1.465738 2 6 0 -1.041861 1.361991 0.294759 3 6 0 -1.042729 -1.362152 0.294216 4 6 0 -0.700388 -0.705063 1.465394 5 6 0 0.698660 0.693870 -0.944823 6 1 0 0.368012 1.380668 -1.707004 7 6 0 0.698690 -0.693425 -0.945312 8 1 0 0.367628 -1.379875 -1.707597 9 1 0 -0.888942 -2.437095 0.214282 10 1 0 -0.887731 2.436942 0.215475 11 6 0 -2.082377 -0.775792 -0.635635 12 1 0 -1.955701 -1.168774 -1.655544 13 1 0 -3.070786 -1.134979 -0.306154 14 6 0 -2.082026 0.776643 -0.635188 15 1 0 -1.955428 1.170140 -1.654906 16 1 0 -3.070173 1.136100 -0.305227 17 1 0 -0.246544 1.247691 2.290735 18 1 0 -0.247152 -1.249164 2.290121 19 8 0 1.795095 1.150900 -0.213097 20 8 0 1.794897 -1.151026 -0.213722 21 6 0 2.431629 -0.000252 0.347882 22 1 0 3.492077 -0.000267 0.061727 23 1 0 2.297351 -0.000570 1.436459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376492 1.0404680 0.9659871 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9192688892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000047 0.013862 -0.000016 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.489118428 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 -0.002939458 -0.004696889 0.004930787 2 6 0.004606922 -0.000729301 -0.006787783 3 6 0.004617046 0.000737578 -0.006794686 4 6 -0.002930407 0.004698464 0.004932538 5 6 0.000443820 0.006629407 0.006953428 6 1 0.000165978 -0.002436530 -0.004639733 7 6 0.000432748 -0.006637087 0.006956047 8 1 0.000171633 0.002436540 -0.004645401 9 1 -0.000903825 -0.000174153 0.001928047 10 1 -0.000902374 0.000168457 0.001925422 11 6 -0.004722441 -0.002879116 0.000213438 12 1 0.000428806 -0.000037611 0.001384606 13 1 0.001479806 0.000608782 -0.001110706 14 6 -0.004722073 0.002882303 0.000218387 15 1 0.000430142 0.000036955 0.001384436 16 1 0.001480021 -0.000609331 -0.001110574 17 1 0.000909247 0.000056746 -0.000293060 18 1 0.000907662 -0.000057058 -0.000293791 19 8 0.001790136 -0.004434284 -0.000192684 20 8 0.001789496 0.004433546 -0.000190208 21 6 -0.005965395 0.000003901 -0.006589491 22 1 0.000467234 -0.000001121 0.002492886 23 1 0.002965275 -0.000000200 -0.000671905 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956047 RMS 0.003208989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003883437 RMS 0.001175283 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 --- -0.04018 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03487 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07205 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09238 0.09515 Eigenvalues --- 0.09553 0.10090 0.10657 0.10976 0.11814 Eigenvalues --- 0.11890 0.12697 0.14576 0.18650 0.19101 Eigenvalues --- 0.23559 0.25517 0.25895 0.26145 0.28659 Eigenvalues --- 0.29815 0.29992 0.30415 0.31513 0.31909 Eigenvalues --- 0.32139 0.32741 0.33971 0.35269 0.35275 Eigenvalues --- 0.35973 0.36065 0.37513 0.38795 0.39130 Eigenvalues --- 0.41539 0.41745 0.43861 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55911 -0.55880 0.17967 -0.17966 0.14582 D67 R13 D3 D33 D6 1 -0.14576 0.12719 0.11966 -0.11962 0.11607 RFO step: Lambda0=5.889321364D-04 Lambda=-2.37300931D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504918 RMS(Int)= 0.00048751 Iteration 2 RMS(Cart)= 0.00053659 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61897 0.00388 0.00000 -0.00455 -0.00460 2.61438 R2 2.66314 -0.00349 0.00000 0.00359 0.00349 2.66663 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 4.23078 0.00087 0.00000 0.11138 0.11142 4.34219 R5 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R6 2.85928 0.00122 0.00000 0.00295 0.00295 2.86223 R7 2.61890 0.00388 0.00000 -0.00446 -0.00451 2.61439 R8 4.23238 0.00086 0.00000 0.10999 0.11002 4.34240 R9 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R10 2.85924 0.00122 0.00000 0.00300 0.00299 2.86224 R11 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R12 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R13 2.62161 0.00190 0.00000 -0.00997 -0.00990 2.61171 R14 2.63647 -0.00146 0.00000 -0.01145 -0.01147 2.62500 R15 2.03696 0.00163 0.00000 0.00462 0.00462 2.04158 R16 2.63635 -0.00147 0.00000 -0.01131 -0.01133 2.62502 R17 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R18 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R19 2.93368 0.00108 0.00000 0.01024 0.01023 2.94390 R20 2.07929 -0.00123 0.00000 -0.00384 -0.00384 2.07546 R21 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R22 2.70239 -0.00360 0.00000 -0.01186 -0.01182 2.69057 R23 2.70245 -0.00359 0.00000 -0.01193 -0.01189 2.69056 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06502 -0.00011 0.00000 0.00320 0.00314 2.06816 A2 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A3 2.09470 0.00005 0.00000 -0.00334 -0.00353 2.09117 A4 1.70562 0.00112 0.00000 0.00230 0.00233 1.70795 A5 2.08884 -0.00032 0.00000 -0.00965 -0.00975 2.07908 A6 2.10047 -0.00011 0.00000 0.00313 0.00319 2.10365 A7 1.71556 0.00006 0.00000 0.01317 0.01326 1.72881 A8 1.64958 0.00032 0.00000 -0.00918 -0.00926 1.64032 A9 2.02027 -0.00020 0.00000 0.00411 0.00414 2.02441 A10 1.70527 0.00113 0.00000 0.00259 0.00262 1.70789 A11 2.08891 -0.00032 0.00000 -0.00973 -0.00983 2.07908 A12 2.10058 -0.00011 0.00000 0.00303 0.00310 2.10367 A13 1.71563 0.00006 0.00000 0.01322 0.01331 1.72894 A14 1.64930 0.00032 0.00000 -0.00897 -0.00905 1.64025 A15 2.02031 -0.00020 0.00000 0.00406 0.00409 2.02440 A16 2.06509 -0.00011 0.00000 0.00314 0.00308 2.06817 A17 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09117 A18 2.10231 -0.00008 0.00000 -0.00571 -0.00588 2.09643 A19 1.53367 0.00095 0.00000 0.01020 0.00983 1.54350 A20 1.87406 -0.00033 0.00000 -0.00536 -0.00529 1.86877 A21 1.79550 0.00236 0.00000 0.01200 0.01200 1.80750 A22 2.26127 -0.00151 0.00000 -0.03782 -0.03779 2.22348 A23 1.98580 0.00117 0.00000 0.02803 0.02797 2.01377 A24 1.90472 -0.00104 0.00000 0.00233 0.00220 1.90692 A25 1.87378 -0.00034 0.00000 -0.00508 -0.00501 1.86877 A26 1.53322 0.00095 0.00000 0.01064 0.01029 1.54351 A27 1.79547 0.00236 0.00000 0.01210 0.01209 1.80756 A28 2.26149 -0.00151 0.00000 -0.03807 -0.03803 2.22346 A29 1.90481 -0.00104 0.00000 0.00222 0.00209 1.90690 A30 1.98591 0.00117 0.00000 0.02793 0.02785 2.01377 A31 1.93064 -0.00058 0.00000 -0.00578 -0.00575 1.92489 A32 1.88202 0.00060 0.00000 0.00299 0.00301 1.88503 A33 1.96839 -0.00044 0.00000 0.00025 0.00017 1.96856 A34 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A35 1.93627 0.00055 0.00000 0.00180 0.00180 1.93807 A36 1.90291 0.00004 0.00000 0.00060 0.00064 1.90354 A37 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96857 A38 1.93066 -0.00058 0.00000 -0.00577 -0.00574 1.92491 A39 1.88200 0.00060 0.00000 0.00299 0.00301 1.88501 A40 1.93626 0.00054 0.00000 0.00180 0.00181 1.93807 A41 1.90292 0.00005 0.00000 0.00058 0.00062 1.90354 A42 1.83796 -0.00014 0.00000 0.00028 0.00027 1.83823 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A44 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A45 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A47 1.91248 0.00062 0.00000 0.00439 0.00443 1.91691 A48 1.90450 0.00032 0.00000 0.00998 0.00992 1.91442 A49 1.91242 0.00062 0.00000 0.00446 0.00450 1.91692 A50 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 D1 -1.14273 0.00029 0.00000 -0.00339 -0.00331 -1.14604 D2 -2.96092 -0.00040 0.00000 -0.01769 -0.01762 -2.97855 D3 0.60037 0.00134 0.00000 -0.01208 -0.01207 0.58829 D4 1.77947 -0.00043 0.00000 -0.03380 -0.03374 1.74573 D5 -0.03872 -0.00112 0.00000 -0.04810 -0.04806 -0.08677 D6 -2.76061 0.00062 0.00000 -0.04249 -0.04251 -2.80312 D7 -0.00015 0.00000 0.00000 0.00018 0.00018 0.00002 D8 2.92316 -0.00073 0.00000 -0.03052 -0.03058 2.89258 D9 -2.92335 0.00073 0.00000 0.03077 0.03082 -2.89253 D10 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D11 -3.00104 -0.00161 0.00000 -0.04053 -0.04052 -3.04156 D12 0.99559 -0.00027 0.00000 -0.00271 -0.00268 0.99291 D13 -1.01284 -0.00004 0.00000 -0.00861 -0.00844 -1.02128 D14 -0.87780 -0.00164 0.00000 -0.04670 -0.04672 -0.92452 D15 3.11883 -0.00031 0.00000 -0.00889 -0.00887 3.10996 D16 1.11040 -0.00007 0.00000 -0.01479 -0.01463 1.09577 D17 1.16196 -0.00176 0.00000 -0.04223 -0.04227 1.11968 D18 -1.12460 -0.00043 0.00000 -0.00441 -0.00443 -1.12903 D19 -3.13303 -0.00020 0.00000 -0.01031 -0.01019 3.13996 D20 -0.56980 -0.00117 0.00000 0.01232 0.01230 -0.55750 D21 -2.74972 -0.00111 0.00000 0.01421 0.01421 -2.73551 D22 1.53218 -0.00099 0.00000 0.01524 0.01523 1.54741 D23 1.20487 0.00033 0.00000 0.01002 0.00996 1.21483 D24 -0.97505 0.00039 0.00000 0.01190 0.01188 -0.96317 D25 -2.97633 0.00051 0.00000 0.01293 0.01289 -2.96343 D26 2.97574 0.00053 0.00000 0.02089 0.02089 2.99663 D27 0.79583 0.00059 0.00000 0.02278 0.02280 0.81862 D28 -1.20546 0.00072 0.00000 0.02381 0.02382 -1.18164 D29 1.14257 -0.00029 0.00000 0.00347 0.00339 1.14596 D30 -1.77975 0.00043 0.00000 0.03398 0.03392 -1.74583 D31 2.96065 0.00040 0.00000 0.01799 0.01792 2.97857 D32 0.03833 0.00112 0.00000 0.04851 0.04846 0.08679 D33 -0.60001 -0.00134 0.00000 0.01176 0.01175 -0.58826 D34 2.76085 -0.00062 0.00000 0.04227 0.04228 2.80314 D35 -0.99573 0.00028 0.00000 0.00277 0.00273 -0.99300 D36 3.00089 0.00161 0.00000 0.04061 0.04061 3.04150 D37 1.01268 0.00004 0.00000 0.00870 0.00853 1.02121 D38 -3.11897 0.00031 0.00000 0.00894 0.00892 -3.11005 D39 0.87764 0.00164 0.00000 0.04679 0.04680 0.92444 D40 -1.11056 0.00007 0.00000 0.01488 0.01472 -1.09584 D41 1.12446 0.00043 0.00000 0.00448 0.00449 1.12894 D42 -1.16211 0.00176 0.00000 0.04232 0.04236 -1.11975 D43 3.13287 0.00020 0.00000 0.01041 0.01028 -3.14003 D44 2.74927 0.00111 0.00000 -0.01394 -0.01395 2.73532 D45 -1.53266 0.00099 0.00000 -0.01496 -0.01495 -1.54761 D46 0.56933 0.00117 0.00000 -0.01203 -0.01201 0.55733 D47 0.97516 -0.00039 0.00000 -0.01209 -0.01206 0.96309 D48 2.97641 -0.00052 0.00000 -0.01310 -0.01307 2.96335 D49 -1.20478 -0.00033 0.00000 -0.01018 -0.01013 -1.21490 D50 -0.79567 -0.00059 0.00000 -0.02312 -0.02314 -0.81881 D51 1.20559 -0.00072 0.00000 -0.02413 -0.02414 1.18145 D52 -2.97560 -0.00053 0.00000 -0.02121 -0.02120 -2.99680 D53 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D54 1.77972 0.00027 0.00000 -0.00873 -0.00868 1.77103 D55 -1.93421 -0.00208 0.00000 -0.01258 -0.01254 -1.94675 D56 -1.78029 -0.00026 0.00000 0.00943 0.00938 -1.77091 D57 -0.00067 0.00000 0.00000 0.00074 0.00073 0.00006 D58 2.56858 -0.00234 0.00000 -0.00310 -0.00312 2.56546 D59 1.93453 0.00208 0.00000 0.01230 0.01226 1.94679 D60 -2.56903 0.00234 0.00000 0.00361 0.00362 -2.56542 D61 0.00022 0.00000 0.00000 -0.00024 -0.00024 -0.00002 D62 1.90295 0.00032 0.00000 0.03271 0.03268 1.93563 D63 -2.75031 0.00276 0.00000 0.05676 0.05702 -2.69329 D64 -0.08323 -0.00001 0.00000 0.03209 0.03198 -0.05125 D65 -1.90301 -0.00032 0.00000 -0.03265 -0.03263 -1.93563 D66 0.08288 0.00001 0.00000 -0.03171 -0.03160 0.05127 D67 2.75074 -0.00276 0.00000 -0.05721 -0.05749 2.69324 D68 0.00025 0.00000 0.00000 -0.00014 -0.00014 0.00011 D69 2.17711 -0.00067 0.00000 -0.00617 -0.00619 2.17093 D70 -2.08970 -0.00050 0.00000 -0.00446 -0.00447 -2.09417 D71 -2.17661 0.00067 0.00000 0.00592 0.00594 -2.17067 D72 0.00025 0.00000 0.00000 -0.00011 -0.00011 0.00014 D73 2.01662 0.00017 0.00000 0.00159 0.00161 2.01823 D74 2.09023 0.00050 0.00000 0.00419 0.00420 2.09443 D75 -2.01609 -0.00017 0.00000 -0.00184 -0.00185 -2.01795 D76 0.00028 0.00000 0.00000 -0.00014 -0.00014 0.00014 D77 0.13251 0.00015 0.00000 -0.05049 -0.05049 0.08202 D78 2.19274 0.00124 0.00000 -0.02878 -0.02874 2.16399 D79 -1.94146 -0.00147 0.00000 -0.06292 -0.06290 -2.00436 D80 -0.13238 -0.00015 0.00000 0.05035 0.05034 -0.08203 D81 -2.19261 -0.00124 0.00000 0.02864 0.02861 -2.16400 D82 1.94163 0.00147 0.00000 0.06273 0.06272 2.00434 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217412 0.001800 NO RMS Displacement 0.035024 0.001200 NO Predicted change in Energy=-9.772303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705742 0.705101 1.509904 2 6 0 -1.065301 1.365661 0.348713 3 6 0 -1.065906 -1.365612 0.347748 4 6 0 -0.706067 -0.706018 1.509411 5 6 0 0.701559 0.691226 -0.956346 6 1 0 0.339272 1.347674 -1.734161 7 6 0 0.701332 -0.690830 -0.956818 8 1 0 0.338873 -1.346613 -1.735116 9 1 0 -0.923983 -2.443282 0.284610 10 1 0 -0.922866 2.443305 0.286304 11 6 0 -2.110564 -0.778340 -0.578485 12 1 0 -1.982364 -1.172325 -1.595626 13 1 0 -3.095776 -1.137179 -0.250166 14 6 0 -2.110276 0.779506 -0.577865 15 1 0 -1.982073 1.174247 -1.594710 16 1 0 -3.095312 1.138443 -0.249119 17 1 0 -0.212943 1.245395 2.314760 18 1 0 -0.213544 -1.247104 2.313903 19 8 0 1.813536 1.148965 -0.260965 20 8 0 1.813183 -1.149391 -0.261758 21 6 0 2.486590 -0.000494 0.241937 22 1 0 3.530014 -0.000536 -0.105609 23 1 0 2.453897 -0.000865 1.338658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383469 0.000000 3 C 2.401702 2.731272 0.000000 4 C 1.411119 2.401691 1.383477 0.000000 5 C 2.839556 2.297789 3.009182 3.164437 0.000000 6 H 3.468272 2.512272 3.697403 3.978837 1.080357 7 C 3.164363 3.009079 2.297902 2.839593 1.382056 8 H 3.978806 3.697360 2.512386 3.468316 2.211517 9 H 3.385452 3.812102 1.088808 2.136753 3.742659 10 H 2.136748 1.088807 3.812097 3.385444 2.693087 11 C 2.921556 2.559104 1.514631 2.517370 3.195377 12 H 3.846921 3.326083 2.157303 3.389341 3.329406 13 H 3.493437 3.278062 2.128392 2.998787 4.273348 14 C 2.517345 1.514627 2.559101 2.921524 2.838566 15 H 3.389357 2.157314 3.326167 3.846967 2.800482 16 H 2.998664 2.128374 3.277961 3.493273 3.887982 17 H 1.087457 2.146234 3.378467 2.167895 3.441447 18 H 2.167897 3.378462 2.146237 1.087456 3.910124 19 O 3.111230 2.950656 3.871023 3.594940 1.389091 20 O 3.594845 3.870895 2.950831 3.111308 2.259653 21 C 3.506649 3.807060 3.807226 3.506753 2.258472 22 H 4.587966 4.815581 4.815749 4.588069 3.033553 23 H 3.242072 3.902837 3.903005 3.242186 2.969296 6 7 8 9 10 6 H 0.000000 7 C 2.211526 0.000000 8 H 2.694287 1.080359 0.000000 9 H 4.476896 2.693303 2.622361 0.000000 10 H 2.622151 3.742482 4.476785 4.886588 0.000000 11 C 3.443431 2.838583 2.767755 2.219220 3.540831 12 H 3.429224 2.800382 2.331946 2.504154 4.211529 13 H 4.491802 3.888008 3.747765 2.590091 4.222464 14 C 2.767692 3.195408 3.443536 3.540835 2.219224 15 H 2.331987 3.329576 3.429466 4.211640 2.504125 16 H 3.747731 4.273357 4.491916 4.222356 2.590147 17 H 4.087685 3.909999 4.839887 4.270062 2.460410 18 H 4.839969 3.441519 4.087740 2.460406 4.270061 19 O 2.093620 2.259659 3.252025 4.549276 3.076153 20 O 3.252033 1.389100 2.093626 3.076484 4.549044 21 C 3.214575 2.258478 3.214571 4.195361 4.195058 22 H 3.827621 3.033563 3.827610 5.094838 5.094516 23 H 3.966410 2.969300 3.966415 4.299592 4.299296 11 12 13 14 15 11 C 0.000000 12 H 1.098287 0.000000 13 H 1.098727 1.746763 0.000000 14 C 1.557846 2.204959 2.179972 0.000000 15 H 2.204953 2.346572 2.896691 1.098285 0.000000 16 H 2.179970 2.896788 2.275622 1.098729 1.746768 17 H 4.008408 4.926189 4.535001 3.490588 4.291718 18 H 3.490607 4.291705 3.859248 4.008374 4.926245 19 O 4.383365 4.645274 5.415526 3.953888 4.023203 20 O 3.953958 4.023171 4.908987 4.383389 4.645430 21 C 4.734128 4.972060 5.718132 4.734095 4.972146 22 H 5.713555 5.829198 6.724131 5.713524 5.829291 23 H 5.011408 5.446352 5.883403 5.011358 5.446408 16 17 18 19 20 16 H 0.000000 17 H 3.859140 0.000000 18 H 4.534810 2.492499 0.000000 19 O 4.908874 3.278762 4.059575 0.000000 20 O 5.415502 4.059389 3.278902 2.298357 0.000000 21 C 5.718036 3.624406 3.624611 1.423786 1.423781 22 H 6.724047 4.628203 4.628412 2.071662 2.071656 23 H 5.883262 3.101286 3.101525 2.071464 2.071463 21 22 23 21 C 0.000000 22 H 1.099782 0.000000 23 H 1.097208 1.801092 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 -0.771808 0.705468 1.471809 2 6 0 -1.079668 1.365619 0.295625 3 6 0 -1.079859 -1.365653 0.295487 4 6 0 -0.771920 -0.705650 1.471743 5 6 0 0.743358 0.691049 -0.929678 6 1 0 0.415791 1.347205 -1.722982 7 6 0 0.743339 -0.691007 -0.929728 8 1 0 0.415799 -1.347082 -1.723113 9 1 0 -0.935134 -2.443322 0.239033 10 1 0 -0.934755 2.443266 0.239250 11 6 0 -2.082543 -0.778821 -0.676295 12 1 0 -1.909361 -1.173097 -1.686635 13 1 0 -3.081283 -1.137706 -0.391826 14 6 0 -2.082495 0.779026 -0.676148 15 1 0 -1.909429 1.173475 -1.686439 16 1 0 -3.081174 1.137916 -0.391470 17 1 0 -0.315218 1.246082 2.297536 18 1 0 -0.315442 -1.246417 2.297431 19 8 0 1.823379 1.149167 -0.185867 20 8 0 1.823373 -1.149190 -0.185957 21 6 0 2.473652 -0.000037 0.346713 22 1 0 3.531446 -0.000031 0.045728 23 1 0 2.392411 -0.000078 1.440910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282132 1.0116632 0.9431953 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1575136220 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000114 0.008550 -0.000044 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490149211 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393520 -0.000460495 0.000599021 2 6 0.000534094 -0.000001391 -0.000935533 3 6 0.000533558 0.000007710 -0.000928132 4 6 -0.000395610 0.000456564 0.000590660 5 6 -0.000669420 0.001225290 0.000491781 6 1 0.000241025 -0.000255676 -0.000526540 7 6 -0.000660441 -0.001228178 0.000483881 8 1 0.000239656 0.000255073 -0.000523404 9 1 -0.000218176 -0.000045853 0.000259824 10 1 -0.000221216 0.000046635 0.000261791 11 6 -0.000498977 -0.000110106 0.000201818 12 1 0.000090166 0.000019530 0.000022585 13 1 -0.000050217 -0.000021632 -0.000074240 14 6 -0.000504100 0.000109501 0.000202322 15 1 0.000091026 -0.000018980 0.000022687 16 1 -0.000049876 0.000021463 -0.000075432 17 1 -0.000031231 -0.000000687 0.000052622 18 1 -0.000030500 0.000000618 0.000052717 19 8 0.000627613 -0.000157997 0.000094435 20 8 0.000618503 0.000156759 0.000094160 21 6 0.000492622 0.000001429 0.000081825 22 1 0.000063439 0.000000339 -0.000240513 23 1 0.000191584 0.000000084 -0.000208336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228178 RMS 0.000399947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851534 RMS 0.000235693 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 --- -0.03883 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02842 0.03202 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05463 0.07201 0.07241 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09197 0.09510 Eigenvalues --- 0.09516 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19023 Eigenvalues --- 0.23549 0.25512 0.25893 0.26126 0.28659 Eigenvalues --- 0.29807 0.29980 0.30415 0.31513 0.31907 Eigenvalues --- 0.32086 0.32739 0.33968 0.35269 0.35275 Eigenvalues --- 0.35973 0.36064 0.37504 0.38795 0.39116 Eigenvalues --- 0.41534 0.41739 0.43846 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56202 -0.56199 0.17474 -0.17464 -0.15442 D63 R13 D33 D3 D46 1 0.15434 0.12449 -0.11767 0.11763 0.11196 RFO step: Lambda0=7.246894182D-06 Lambda=-1.89496754D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395529 RMS(Int)= 0.00047455 Iteration 2 RMS(Cart)= 0.00056884 RMS(Int)= 0.00011873 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 0.00051 0.00000 -0.00031 -0.00033 2.61404 R2 2.66663 -0.00030 0.00000 0.00075 0.00070 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R4 4.34219 0.00051 0.00000 0.02071 0.02070 4.36290 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R7 2.61439 0.00050 0.00000 -0.00041 -0.00043 2.61397 R8 4.34240 0.00051 0.00000 0.02192 0.02191 4.36432 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R10 2.86224 0.00018 0.00000 0.00061 0.00064 2.86287 R11 2.05499 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R13 2.61171 0.00085 0.00000 0.00049 0.00049 2.61219 R14 2.62500 0.00072 0.00000 0.00083 0.00084 2.62584 R15 2.04158 0.00014 0.00000 0.00087 0.00087 2.04245 R16 2.62502 0.00071 0.00000 0.00066 0.00066 2.62568 R17 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R18 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R21 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R22 2.69057 0.00007 0.00000 -0.00007 -0.00008 2.69048 R23 2.69056 0.00008 0.00000 0.00003 0.00001 2.69057 R24 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.06816 -0.00001 0.00000 0.00061 0.00063 2.06879 A2 2.09643 0.00003 0.00000 0.00037 0.00036 2.09679 A3 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A4 1.70795 0.00034 0.00000 -0.00010 -0.00007 1.70788 A5 2.07908 -0.00001 0.00000 -0.00178 -0.00182 2.07727 A6 2.10365 -0.00013 0.00000 0.00016 0.00015 2.10380 A7 1.72881 -0.00001 0.00000 0.00570 0.00571 1.73452 A8 1.64032 -0.00002 0.00000 -0.00089 -0.00093 1.63939 A9 2.02441 0.00000 0.00000 -0.00026 -0.00023 2.02418 A10 1.70789 0.00034 0.00000 -0.00037 -0.00034 1.70755 A11 2.07908 -0.00001 0.00000 -0.00174 -0.00177 2.07731 A12 2.10367 -0.00012 0.00000 0.00030 0.00029 2.10396 A13 1.72894 -0.00002 0.00000 0.00564 0.00565 1.73459 A14 1.64025 -0.00002 0.00000 -0.00112 -0.00116 1.63909 A15 2.02440 0.00000 0.00000 -0.00021 -0.00018 2.02422 A16 2.06817 0.00000 0.00000 0.00069 0.00071 2.06888 A17 2.09117 -0.00003 0.00000 -0.00047 -0.00049 2.09069 A18 2.09643 0.00003 0.00000 0.00033 0.00032 2.09675 A19 1.54350 0.00000 0.00000 0.00390 0.00386 1.54737 A20 1.86877 -0.00012 0.00000 -0.00098 -0.00098 1.86779 A21 1.80750 0.00078 0.00000 0.00157 0.00169 1.80919 A22 2.22348 -0.00006 0.00000 -0.00615 -0.00609 2.21739 A23 2.01377 0.00004 0.00000 0.00351 0.00362 2.01739 A24 1.90692 -0.00029 0.00000 0.00023 0.00002 1.90693 A25 1.86877 -0.00012 0.00000 -0.00133 -0.00133 1.86744 A26 1.54351 -0.00001 0.00000 0.00344 0.00340 1.54691 A27 1.80756 0.00078 0.00000 0.00150 0.00162 1.80919 A28 2.22346 -0.00006 0.00000 -0.00589 -0.00582 2.21764 A29 1.90690 -0.00029 0.00000 0.00035 0.00014 1.90704 A30 2.01377 0.00004 0.00000 0.00364 0.00375 2.01751 A31 1.92489 -0.00007 0.00000 -0.00136 -0.00135 1.92354 A32 1.88503 0.00006 0.00000 0.00083 0.00083 1.88586 A33 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A34 1.83822 0.00000 0.00000 -0.00005 -0.00005 1.83817 A35 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93704 A36 1.90354 -0.00002 0.00000 0.00125 0.00125 1.90479 A37 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A38 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A39 1.88501 0.00007 0.00000 0.00081 0.00081 1.88582 A40 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A41 1.90354 -0.00002 0.00000 0.00128 0.00127 1.90481 A42 1.83823 0.00000 0.00000 -0.00001 -0.00001 1.83822 A43 1.86419 0.00037 0.00000 0.00224 0.00143 1.86562 A44 1.86419 0.00037 0.00000 0.00223 0.00141 1.86560 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A47 1.91691 0.00009 0.00000 -0.00176 -0.00159 1.91532 A48 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A49 1.91692 0.00009 0.00000 -0.00184 -0.00168 1.91523 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92234 D1 -1.14604 0.00008 0.00000 -0.00131 -0.00127 -1.14731 D2 -2.97855 -0.00011 0.00000 -0.00746 -0.00744 -2.98599 D3 0.58829 0.00023 0.00000 -0.00238 -0.00238 0.58591 D4 1.74573 0.00005 0.00000 0.00097 0.00100 1.74673 D5 -0.08677 -0.00014 0.00000 -0.00518 -0.00517 -0.09194 D6 -2.80312 0.00020 0.00000 -0.00010 -0.00011 -2.80323 D7 0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00010 D8 2.89258 -0.00002 0.00000 0.00238 0.00236 2.89494 D9 -2.89253 0.00002 0.00000 -0.00252 -0.00250 -2.89503 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -3.04156 -0.00020 0.00000 -0.00565 -0.00563 -3.04719 D12 0.99291 -0.00011 0.00000 -0.00033 -0.00037 0.99255 D13 -1.02128 -0.00009 0.00000 -0.00089 -0.00075 -1.02203 D14 -0.92452 -0.00012 0.00000 -0.00607 -0.00606 -0.93058 D15 3.10996 -0.00003 0.00000 -0.00075 -0.00080 3.10916 D16 1.09577 -0.00001 0.00000 -0.00131 -0.00119 1.09458 D17 1.11968 -0.00012 0.00000 -0.00561 -0.00558 1.11410 D18 -1.12903 -0.00003 0.00000 -0.00029 -0.00032 -1.12935 D19 3.13996 -0.00001 0.00000 -0.00086 -0.00070 3.13926 D20 -0.55750 -0.00022 0.00000 0.00217 0.00218 -0.55532 D21 -2.73551 -0.00020 0.00000 0.00430 0.00430 -2.73121 D22 1.54741 -0.00020 0.00000 0.00459 0.00458 1.55200 D23 1.21483 0.00014 0.00000 0.00154 0.00155 1.21639 D24 -0.96317 0.00016 0.00000 0.00367 0.00368 -0.95950 D25 -2.96343 0.00016 0.00000 0.00395 0.00396 -2.95948 D26 2.99663 0.00011 0.00000 0.00746 0.00747 3.00410 D27 0.81862 0.00014 0.00000 0.00959 0.00959 0.82822 D28 -1.18164 0.00013 0.00000 0.00987 0.00987 -1.17177 D29 1.14596 -0.00008 0.00000 0.00128 0.00124 1.14720 D30 -1.74583 -0.00005 0.00000 -0.00111 -0.00113 -1.74696 D31 2.97857 0.00011 0.00000 0.00721 0.00719 2.98576 D32 0.08679 0.00014 0.00000 0.00482 0.00481 0.09160 D33 -0.58826 -0.00023 0.00000 0.00276 0.00276 -0.58551 D34 2.80314 -0.00020 0.00000 0.00037 0.00038 2.80352 D35 -0.99300 0.00011 0.00000 0.00005 0.00009 -0.99291 D36 3.04150 0.00020 0.00000 0.00533 0.00532 3.04681 D37 1.02121 0.00009 0.00000 0.00057 0.00043 1.02164 D38 -3.11005 0.00003 0.00000 0.00050 0.00056 -3.10949 D39 0.92444 0.00012 0.00000 0.00579 0.00579 0.93023 D40 -1.09584 0.00001 0.00000 0.00103 0.00090 -1.09494 D41 1.12894 0.00003 0.00000 0.00006 0.00009 1.12903 D42 -1.11975 0.00012 0.00000 0.00535 0.00532 -1.11443 D43 -3.14003 0.00001 0.00000 0.00059 0.00043 -3.13960 D44 2.73532 0.00020 0.00000 -0.00494 -0.00494 2.73038 D45 -1.54761 0.00020 0.00000 -0.00525 -0.00525 -1.55286 D46 0.55733 0.00022 0.00000 -0.00285 -0.00286 0.55447 D47 0.96309 -0.00016 0.00000 -0.00388 -0.00389 0.95920 D48 2.96335 -0.00016 0.00000 -0.00419 -0.00419 2.95915 D49 -1.21490 -0.00014 0.00000 -0.00178 -0.00180 -1.21670 D50 -0.81881 -0.00014 0.00000 -0.00962 -0.00962 -0.82843 D51 1.18145 -0.00013 0.00000 -0.00993 -0.00993 1.17152 D52 -2.99680 -0.00011 0.00000 -0.00752 -0.00753 -3.00433 D53 0.00005 0.00000 0.00000 0.00016 0.00016 0.00021 D54 1.77103 -0.00014 0.00000 0.00089 0.00088 1.77192 D55 -1.94675 -0.00071 0.00000 -0.00108 -0.00113 -1.94788 D56 -1.77091 0.00013 0.00000 -0.00137 -0.00136 -1.77227 D57 0.00006 0.00000 0.00000 -0.00063 -0.00063 -0.00057 D58 2.56546 -0.00058 0.00000 -0.00261 -0.00264 2.56282 D59 1.94679 0.00071 0.00000 0.00160 0.00164 1.94843 D60 -2.56542 0.00058 0.00000 0.00233 0.00237 -2.56305 D61 -0.00002 0.00000 0.00000 0.00036 0.00036 0.00034 D62 1.93563 0.00018 0.00000 0.04139 0.04138 1.97701 D63 -2.69329 0.00058 0.00000 0.04761 0.04767 -2.64562 D64 -0.05125 0.00006 0.00000 0.04165 0.04165 -0.00960 D65 -1.93563 -0.00019 0.00000 -0.04158 -0.04156 -1.97719 D66 0.05127 -0.00006 0.00000 -0.04221 -0.04222 0.00906 D67 2.69324 -0.00058 0.00000 -0.04727 -0.04732 2.64592 D68 0.00011 0.00000 0.00000 0.00039 0.00039 0.00050 D69 2.17093 -0.00007 0.00000 -0.00192 -0.00191 2.16901 D70 -2.09417 -0.00007 0.00000 -0.00177 -0.00177 -2.09594 D71 -2.17067 0.00007 0.00000 0.00266 0.00266 -2.16801 D72 0.00014 0.00000 0.00000 0.00036 0.00036 0.00050 D73 2.01823 0.00000 0.00000 0.00050 0.00050 2.01873 D74 2.09443 0.00007 0.00000 0.00257 0.00257 2.09699 D75 -2.01795 0.00000 0.00000 0.00027 0.00026 -2.01768 D76 0.00014 0.00000 0.00000 0.00041 0.00041 0.00055 D77 0.08202 -0.00009 0.00000 -0.06701 -0.06700 0.01503 D78 2.16399 -0.00022 0.00000 -0.06445 -0.06454 2.09945 D79 -2.00436 -0.00016 0.00000 -0.06470 -0.06460 -2.06896 D80 -0.08203 0.00009 0.00000 0.06722 0.06721 -0.01482 D81 -2.16400 0.00022 0.00000 0.06466 0.06475 -2.09925 D82 2.00434 0.00016 0.00000 0.06496 0.06487 2.06921 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178867 0.001800 NO RMS Displacement 0.023913 0.001200 NO Predicted change in Energy=-9.487842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728772 0.705217 1.518138 2 6 0 -1.078731 1.366487 0.354632 3 6 0 -1.079755 -1.366584 0.353810 4 6 0 -0.729255 -0.706274 1.517650 5 6 0 0.708425 0.691325 -0.941723 6 1 0 0.352120 1.342784 -1.727120 7 6 0 0.708437 -0.690988 -0.942229 8 1 0 0.351768 -1.342079 -1.727745 9 1 0 -0.942853 -2.445316 0.296769 10 1 0 -0.941297 2.445195 0.298381 11 6 0 -2.114676 -0.778506 -0.583329 12 1 0 -1.973450 -1.171358 -1.599216 13 1 0 -3.103611 -1.138676 -0.267668 14 6 0 -2.114372 0.779719 -0.582574 15 1 0 -1.973497 1.173477 -1.598154 16 1 0 -3.102978 1.139989 -0.266021 17 1 0 -0.244203 1.245025 2.328305 18 1 0 -0.245061 -1.246955 2.327463 19 8 0 1.815688 1.149408 -0.238204 20 8 0 1.815362 -1.149674 -0.238736 21 6 0 2.517627 -0.000311 0.222738 22 1 0 3.540075 -0.000358 -0.185320 23 1 0 2.548549 -0.000615 1.319357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383292 0.000000 3 C 2.402333 2.733071 0.000000 4 C 1.411490 2.402308 1.383251 0.000000 5 C 2.848972 2.308745 3.018440 3.173125 0.000000 6 H 3.479442 2.526180 3.704215 3.987047 1.080833 7 C 3.173068 3.018116 2.309498 2.849246 1.382313 8 H 3.986821 3.703910 2.526407 3.479289 2.209019 9 H 3.385768 3.814663 1.088880 2.135519 3.754876 10 H 2.135532 1.088882 3.814695 3.385754 2.708413 11 C 2.922042 2.560068 1.514968 2.517682 3.202928 12 H 3.845602 3.325462 2.156645 3.388094 3.330816 13 H 3.496985 3.280737 2.129358 3.001982 4.281923 14 C 2.517624 1.514992 2.560051 2.921928 2.846925 15 H 3.388198 2.156671 3.325785 3.845756 2.802869 16 H 3.001517 2.129340 3.280324 3.496388 3.896751 17 H 1.087460 2.146294 3.378946 2.167949 3.450676 18 H 2.167939 3.378927 2.146236 1.087464 3.918372 19 O 3.123510 2.962472 3.881274 3.606011 1.389536 20 O 3.605529 3.880583 2.963084 3.123551 2.260260 21 C 3.565801 3.849588 3.850330 3.566150 2.259987 22 H 4.650017 4.846977 4.847687 4.650335 3.011448 23 H 3.358355 3.994600 3.995341 3.358762 2.996218 6 7 8 9 10 6 H 0.000000 7 C 2.208901 0.000000 8 H 2.684863 1.080818 0.000000 9 H 4.485842 2.709160 2.644207 0.000000 10 H 2.644030 3.754515 4.485605 4.890511 0.000000 11 C 3.448654 2.847181 2.776805 2.219459 3.542102 12 H 3.427177 2.802661 2.335018 2.505965 4.212561 13 H 4.497746 3.897072 3.756706 2.587425 4.223759 14 C 2.776798 3.203215 3.448955 3.542111 2.219459 15 H 2.335335 3.331552 3.428072 4.212911 2.505903 16 H 3.756812 4.282128 4.498063 4.223421 2.587466 17 H 4.100198 3.918171 4.847662 4.270113 2.459052 18 H 4.847991 3.450963 4.099995 2.459003 4.270116 19 O 2.096735 2.260246 3.251046 4.562651 3.093211 20 O 3.250955 1.389452 2.096729 3.094060 4.561879 21 C 3.208624 2.259945 3.208686 4.237742 4.236788 22 H 3.787379 3.011321 3.787425 5.129023 5.128099 23 H 3.988740 2.996231 3.988759 4.383166 4.382169 11 12 13 14 15 11 C 0.000000 12 H 1.098318 0.000000 13 H 1.098797 1.746812 0.000000 14 C 1.558226 2.204568 2.181284 0.000000 15 H 2.204550 2.344835 2.897137 1.098314 0.000000 16 H 2.181295 2.897510 2.278665 1.098791 1.746834 17 H 4.008860 4.924898 4.538426 3.491025 4.290997 18 H 3.491077 4.290903 3.862348 4.008746 4.925084 19 O 4.391324 4.647136 5.425467 3.962402 4.025911 20 O 3.962538 4.025727 4.919070 4.391308 4.647633 21 C 4.765875 4.986045 5.756274 4.765752 4.986343 22 H 5.721900 5.811137 6.741002 5.721810 5.811494 23 H 5.096175 5.507921 5.980029 5.095988 5.508109 16 17 18 19 20 16 H 0.000000 17 H 3.861885 0.000000 18 H 4.537769 2.491981 0.000000 19 O 4.918754 3.292303 4.070858 0.000000 20 O 5.425253 4.070146 3.292443 2.299082 0.000000 21 C 5.755899 3.689442 3.690045 1.423741 1.423787 22 H 6.740702 4.710632 4.711193 2.073227 2.073262 23 H 5.979479 3.220103 3.220854 2.070177 2.070158 21 22 23 21 C 0.000000 22 H 1.100869 0.000000 23 H 1.097055 1.801993 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 -0.795198 0.705336 1.472395 2 6 0 -1.091554 1.366468 0.294018 3 6 0 -1.092400 -1.366603 0.293435 4 6 0 -0.795587 -0.706155 1.472033 5 6 0 0.753115 0.691273 -0.919084 6 1 0 0.433109 1.342633 -1.720038 7 6 0 0.753221 -0.691039 -0.919444 8 1 0 0.432924 -1.342230 -1.720398 9 1 0 -0.952975 -2.445333 0.242835 10 1 0 -0.951744 2.445178 0.244006 11 6 0 -2.083359 -0.778679 -0.690166 12 1 0 -1.895750 -1.171626 -1.698480 13 1 0 -3.085691 -1.138871 -0.420075 14 6 0 -2.083170 0.779547 -0.689560 15 1 0 -1.895965 1.173209 -1.697666 16 1 0 -3.085251 1.139793 -0.418639 17 1 0 -0.348258 1.245254 2.303842 18 1 0 -0.348949 -1.246727 2.303221 19 8 0 1.826983 1.149490 -0.165655 20 8 0 1.826800 -1.149591 -0.165962 21 6 0 2.507141 -0.000143 0.327061 22 1 0 3.547200 -0.000174 -0.033757 23 1 0 2.487824 -0.000333 1.423946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294190 1.0021285 0.9342782 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8476809631 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000100 0.002198 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490276961 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114780 0.000069258 -0.000105133 2 6 -0.000059045 0.000021396 0.000098227 3 6 -0.000047893 -0.000025641 0.000082802 4 6 -0.000113861 -0.000064428 -0.000092728 5 6 0.000107297 -0.000199333 -0.000096887 6 1 -0.000051163 0.000072863 0.000107565 7 6 0.000078195 0.000199670 -0.000079185 8 1 -0.000046214 -0.000071680 0.000102171 9 1 0.000000425 0.000012165 -0.000033097 10 1 0.000004543 -0.000013300 -0.000035757 11 6 0.000064407 0.000080303 -0.000035488 12 1 -0.000024519 0.000015292 0.000009873 13 1 0.000042389 0.000015222 0.000016018 14 6 0.000074148 -0.000079396 -0.000036609 15 1 -0.000024902 -0.000015427 0.000009605 16 1 0.000041343 -0.000015196 0.000016781 17 1 0.000006400 0.000015911 -0.000026921 18 1 0.000005063 -0.000015978 -0.000026662 19 8 -0.000063689 -0.000157582 0.000188643 20 8 -0.000045806 0.000160237 0.000188093 21 6 0.000012404 -0.000004159 0.000305751 22 1 -0.000007751 -0.000000385 -0.000180736 23 1 0.000163010 0.000000186 -0.000376327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376327 RMS 0.000099750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371184 RMS 0.000069789 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 --- -0.03892 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02529 0.02833 0.03215 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07204 0.07504 Eigenvalues --- 0.07548 0.07932 0.08525 0.09190 0.09504 Eigenvalues --- 0.09514 0.10052 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19000 Eigenvalues --- 0.23518 0.25511 0.25893 0.26095 0.28659 Eigenvalues --- 0.29782 0.29951 0.30414 0.31513 0.31906 Eigenvalues --- 0.32075 0.32721 0.33949 0.35269 0.35275 Eigenvalues --- 0.35973 0.36063 0.37482 0.38795 0.39112 Eigenvalues --- 0.41532 0.41725 0.43836 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56183 -0.56171 0.17451 -0.17441 -0.15279 D63 R13 D33 D3 D46 1 0.15275 0.12459 -0.11764 0.11762 0.11191 RFO step: Lambda0=2.261566275D-07 Lambda=-1.56668573D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03948021 RMS(Int)= 0.00176246 Iteration 2 RMS(Cart)= 0.00212549 RMS(Int)= 0.00049948 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00049948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61404 -0.00015 0.00000 -0.00033 -0.00040 2.61364 R2 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R3 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05469 R4 4.36290 0.00002 0.00000 0.00266 0.00262 4.36552 R5 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R6 2.86292 -0.00005 0.00000 -0.00036 -0.00024 2.86268 R7 2.61397 -0.00014 0.00000 0.00033 0.00025 2.61421 R8 4.36432 0.00002 0.00000 -0.00877 -0.00881 4.35551 R9 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05779 R10 2.86287 -0.00005 0.00000 0.00008 0.00019 2.86307 R11 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05464 R12 2.04248 -0.00002 0.00000 0.00043 0.00043 2.04291 R13 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R14 2.62584 0.00004 0.00000 -0.00067 -0.00066 2.62519 R15 2.04245 -0.00002 0.00000 0.00068 0.00068 2.04313 R16 2.62568 0.00006 0.00000 0.00073 0.00079 2.62648 R17 2.07552 -0.00002 0.00000 0.00005 0.00005 2.07557 R18 2.07643 -0.00004 0.00000 -0.00022 -0.00022 2.07620 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07551 -0.00002 0.00000 0.00011 0.00011 2.07563 R21 2.07641 -0.00004 0.00000 -0.00013 -0.00013 2.07629 R22 2.69048 -0.00011 0.00000 -0.00232 -0.00242 2.68806 R23 2.69057 -0.00012 0.00000 -0.00312 -0.00319 2.68738 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R25 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.06879 0.00001 0.00000 0.00020 0.00028 2.06907 A2 2.09679 -0.00003 0.00000 0.00023 0.00019 2.09698 A3 2.09071 0.00002 0.00000 0.00038 0.00033 2.09104 A4 1.70788 0.00006 0.00000 -0.00429 -0.00416 1.70371 A5 2.07727 0.00002 0.00000 0.00009 -0.00001 2.07725 A6 2.10380 -0.00002 0.00000 0.00138 0.00135 2.10515 A7 1.73452 0.00000 0.00000 0.00177 0.00180 1.73632 A8 1.63939 -0.00007 0.00000 0.00095 0.00078 1.64017 A9 2.02418 0.00000 0.00000 -0.00075 -0.00060 2.02358 A10 1.70755 0.00006 0.00000 -0.00163 -0.00151 1.70605 A11 2.07731 0.00002 0.00000 -0.00027 -0.00037 2.07694 A12 2.10396 -0.00002 0.00000 -0.00001 -0.00005 2.10391 A13 1.73459 0.00000 0.00000 0.00160 0.00163 1.73622 A14 1.63909 -0.00007 0.00000 0.00341 0.00324 1.64233 A15 2.02422 0.00000 0.00000 -0.00108 -0.00094 2.02328 A16 2.06888 0.00000 0.00000 -0.00053 -0.00044 2.06843 A17 2.09069 0.00002 0.00000 0.00057 0.00051 2.09120 A18 2.09675 -0.00003 0.00000 0.00055 0.00051 2.09726 A19 1.54737 -0.00014 0.00000 -0.00293 -0.00303 1.54433 A20 1.86779 0.00000 0.00000 -0.00135 -0.00132 1.86648 A21 1.80919 0.00017 0.00000 -0.00694 -0.00641 1.80278 A22 2.21739 0.00009 0.00000 0.00188 0.00211 2.21951 A23 2.01739 -0.00004 0.00000 0.00461 0.00507 2.02246 A24 1.90693 -0.00005 0.00000 -0.00025 -0.00116 1.90577 A25 1.86744 0.00000 0.00000 0.00154 0.00156 1.86900 A26 1.54691 -0.00014 0.00000 0.00094 0.00083 1.54775 A27 1.80919 0.00018 0.00000 -0.00668 -0.00614 1.80305 A28 2.21764 0.00008 0.00000 -0.00018 0.00006 2.21770 A29 1.90704 -0.00006 0.00000 -0.00120 -0.00207 1.90497 A30 2.01751 -0.00004 0.00000 0.00351 0.00398 2.02149 A31 1.92354 0.00002 0.00000 -0.00016 -0.00015 1.92340 A32 1.88586 -0.00002 0.00000 -0.00019 -0.00018 1.88569 A33 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A34 1.83817 0.00001 0.00000 0.00011 0.00010 1.83827 A35 1.93704 -0.00001 0.00000 -0.00015 -0.00011 1.93693 A36 1.90479 0.00000 0.00000 0.00041 0.00040 1.90519 A37 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A38 1.92355 0.00002 0.00000 -0.00025 -0.00024 1.92331 A39 1.88582 -0.00003 0.00000 0.00026 0.00028 1.88610 A40 1.93702 -0.00001 0.00000 0.00003 0.00008 1.93709 A41 1.90481 0.00000 0.00000 0.00022 0.00020 1.90502 A42 1.83822 0.00001 0.00000 -0.00028 -0.00029 1.83793 A43 1.86562 0.00011 0.00000 0.00162 -0.00187 1.86375 A44 1.86560 0.00010 0.00000 0.00176 -0.00163 1.86397 A45 1.87945 -0.00010 0.00000 0.00052 -0.00218 1.87727 A46 1.91552 -0.00001 0.00000 0.00206 0.00269 1.91821 A47 1.91532 0.00006 0.00000 -0.00237 -0.00166 1.91365 A48 1.91551 -0.00001 0.00000 0.00209 0.00273 1.91824 A49 1.91523 0.00006 0.00000 -0.00161 -0.00090 1.91434 A50 1.92234 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 -1.14731 0.00004 0.00000 -0.00155 -0.00141 -1.14872 D2 -2.98599 0.00000 0.00000 -0.00104 -0.00097 -2.98696 D3 0.58591 0.00000 0.00000 -0.00276 -0.00275 0.58316 D4 1.74673 0.00003 0.00000 0.00220 0.00229 1.74902 D5 -0.09194 -0.00001 0.00000 0.00271 0.00272 -0.08922 D6 -2.80323 -0.00002 0.00000 0.00099 0.00095 -2.80228 D7 -0.00010 0.00000 0.00000 0.00095 0.00095 0.00086 D8 2.89494 -0.00002 0.00000 0.00370 0.00365 2.89859 D9 -2.89503 0.00002 0.00000 -0.00276 -0.00271 -2.89774 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -3.04719 0.00001 0.00000 0.00357 0.00363 -3.04356 D12 0.99255 -0.00003 0.00000 0.00294 0.00278 0.99533 D13 -1.02203 -0.00005 0.00000 0.00694 0.00752 -1.01451 D14 -0.93058 0.00004 0.00000 0.00294 0.00293 -0.92765 D15 3.10916 0.00000 0.00000 0.00231 0.00208 3.11124 D16 1.09458 -0.00002 0.00000 0.00631 0.00682 1.10140 D17 1.11410 0.00003 0.00000 0.00267 0.00278 1.11688 D18 -1.12935 -0.00001 0.00000 0.00204 0.00193 -1.12741 D19 3.13926 -0.00003 0.00000 0.00604 0.00667 -3.13725 D20 -0.55532 0.00000 0.00000 0.00443 0.00446 -0.55086 D21 -2.73121 -0.00001 0.00000 0.00457 0.00457 -2.72663 D22 1.55200 -0.00001 0.00000 0.00489 0.00489 1.55688 D23 1.21639 0.00003 0.00000 0.00024 0.00030 1.21669 D24 -0.95950 0.00002 0.00000 0.00038 0.00041 -0.95908 D25 -2.95948 0.00002 0.00000 0.00070 0.00072 -2.95875 D26 3.00410 -0.00001 0.00000 0.00258 0.00262 3.00672 D27 0.82822 -0.00002 0.00000 0.00272 0.00273 0.83095 D28 -1.17177 -0.00002 0.00000 0.00304 0.00304 -1.16872 D29 1.14720 -0.00004 0.00000 0.00224 0.00210 1.14930 D30 -1.74696 -0.00003 0.00000 -0.00052 -0.00061 -1.74757 D31 2.98576 0.00000 0.00000 0.00305 0.00299 2.98875 D32 0.09160 0.00001 0.00000 0.00029 0.00029 0.09188 D33 -0.58551 0.00000 0.00000 -0.00078 -0.00080 -0.58630 D34 2.80352 0.00002 0.00000 -0.00354 -0.00350 2.80002 D35 -0.99291 0.00003 0.00000 -0.00004 0.00011 -0.99280 D36 3.04681 -0.00001 0.00000 -0.00053 -0.00059 3.04622 D37 1.02164 0.00005 0.00000 -0.00378 -0.00435 1.01729 D38 -3.10949 0.00000 0.00000 0.00027 0.00049 -3.10900 D39 0.93023 -0.00004 0.00000 -0.00022 -0.00021 0.93002 D40 -1.09494 0.00001 0.00000 -0.00347 -0.00397 -1.09891 D41 1.12903 0.00001 0.00000 0.00037 0.00047 1.12951 D42 -1.11443 -0.00003 0.00000 -0.00012 -0.00024 -1.11466 D43 -3.13960 0.00003 0.00000 -0.00337 -0.00399 3.13959 D44 2.73038 0.00001 0.00000 0.00238 0.00238 2.73276 D45 -1.55286 0.00001 0.00000 0.00232 0.00233 -1.55053 D46 0.55447 0.00000 0.00000 0.00270 0.00267 0.55715 D47 0.95920 -0.00002 0.00000 0.00220 0.00217 0.96137 D48 2.95915 -0.00001 0.00000 0.00214 0.00211 2.96127 D49 -1.21670 -0.00003 0.00000 0.00252 0.00246 -1.21424 D50 -0.82843 0.00002 0.00000 -0.00116 -0.00117 -0.82959 D51 1.17152 0.00002 0.00000 -0.00122 -0.00122 1.17030 D52 -3.00433 0.00001 0.00000 -0.00084 -0.00088 -3.00521 D53 0.00021 0.00000 0.00000 -0.00170 -0.00169 -0.00148 D54 1.77192 -0.00014 0.00000 0.00076 0.00075 1.77266 D55 -1.94788 -0.00018 0.00000 0.00583 0.00560 -1.94227 D56 -1.77227 0.00015 0.00000 0.00246 0.00248 -1.76979 D57 -0.00057 0.00000 0.00000 0.00492 0.00492 0.00435 D58 2.56282 -0.00003 0.00000 0.00998 0.00978 2.57260 D59 1.94843 0.00018 0.00000 -0.01052 -0.01030 1.93813 D60 -2.56305 0.00003 0.00000 -0.00806 -0.00786 -2.57091 D61 0.00034 0.00000 0.00000 -0.00300 -0.00300 -0.00266 D62 1.97701 0.00013 0.00000 0.08355 0.08338 2.06039 D63 -2.64562 0.00005 0.00000 0.07803 0.07810 -2.56752 D64 -0.00960 0.00007 0.00000 0.08859 0.08848 0.07888 D65 -1.97719 -0.00013 0.00000 -0.08184 -0.08168 -2.05887 D66 0.00906 -0.00006 0.00000 -0.08385 -0.08375 -0.07469 D67 2.64592 -0.00005 0.00000 -0.08057 -0.08066 2.56526 D68 0.00050 0.00000 0.00000 -0.00418 -0.00418 -0.00368 D69 2.16901 0.00003 0.00000 -0.00448 -0.00447 2.16454 D70 -2.09594 0.00002 0.00000 -0.00468 -0.00465 -2.10059 D71 -2.16801 -0.00003 0.00000 -0.00386 -0.00387 -2.17188 D72 0.00050 0.00000 0.00000 -0.00416 -0.00416 -0.00366 D73 2.01873 0.00000 0.00000 -0.00435 -0.00434 2.01439 D74 2.09699 -0.00002 0.00000 -0.00414 -0.00416 2.09283 D75 -2.01768 0.00000 0.00000 -0.00444 -0.00445 -2.02213 D76 0.00055 0.00000 0.00000 -0.00464 -0.00463 -0.00408 D77 0.01503 -0.00011 0.00000 -0.13884 -0.13875 -0.12372 D78 2.09945 -0.00019 0.00000 -0.13484 -0.13522 1.96423 D79 -2.06896 -0.00016 0.00000 -0.13586 -0.13544 -2.20440 D80 -0.01482 0.00010 0.00000 0.13706 0.13697 0.12214 D81 -2.09925 0.00019 0.00000 0.13308 0.13346 -1.96579 D82 2.06921 0.00016 0.00000 0.13360 0.13317 2.20238 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301097 0.001800 NO RMS Displacement 0.039366 0.001200 NO Predicted change in Energy=-9.022485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758839 0.705776 1.525078 2 6 0 -1.095752 1.367020 0.357965 3 6 0 -1.092517 -1.365614 0.355713 4 6 0 -0.757586 -0.705519 1.524405 5 6 0 0.713475 0.691585 -0.909786 6 1 0 0.368463 1.345548 -1.698451 7 6 0 0.711359 -0.690717 -0.910313 8 1 0 0.367280 -1.341532 -1.702139 9 1 0 -0.956209 -2.444606 0.301179 10 1 0 -0.959754 2.446069 0.304099 11 6 0 -2.116884 -0.778544 -0.593739 12 1 0 -1.963831 -1.172292 -1.607593 13 1 0 -3.109073 -1.138824 -0.289020 14 6 0 -2.116652 0.779367 -0.594526 15 1 0 -1.959780 1.172224 -1.608173 16 1 0 -3.110071 1.140085 -0.294194 17 1 0 -0.287681 1.246286 2.342430 18 1 0 -0.285522 -1.246112 2.341150 19 8 0 1.803514 1.146328 -0.178439 20 8 0 1.802786 -1.148522 -0.181655 21 6 0 2.554252 -0.002087 0.196962 22 1 0 3.526679 -0.001710 -0.323603 23 1 0 2.707883 -0.003277 1.281855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383078 0.000000 3 C 2.401960 2.732637 0.000000 4 C 1.411296 2.402157 1.383382 0.000000 5 C 2.845430 2.310132 3.015819 3.168786 0.000000 6 H 3.474372 2.524527 3.701953 3.982671 1.081061 7 C 3.169038 3.018023 2.304838 2.843566 1.382303 8 H 3.984287 3.704153 2.523162 3.475691 2.209352 9 H 3.385527 3.814603 1.088934 2.135452 3.753662 10 H 2.135362 1.088918 3.814343 3.385635 2.711352 11 C 2.921793 2.559667 1.515070 2.517848 3.205010 12 H 3.846137 3.326422 2.156648 3.388556 3.336006 13 H 3.495298 3.278919 2.129229 3.000960 4.283412 14 C 2.518291 1.514864 2.559834 2.922639 2.848985 15 H 3.387785 2.156430 3.324096 3.845027 2.804469 16 H 3.004440 2.129387 3.281985 3.499677 3.898667 17 H 1.087293 2.146079 3.378879 2.167837 3.447741 18 H 2.167919 3.379046 2.146504 1.087270 3.914237 19 O 3.108329 2.956718 3.870681 3.590021 1.389189 20 O 3.593506 3.875651 2.952740 3.108440 2.258931 21 C 3.638892 3.901654 3.896580 3.636646 2.257108 22 H 4.720574 4.868760 4.864018 4.718623 2.956076 23 H 3.546841 4.147159 4.142070 3.544214 3.043647 6 7 8 9 10 6 H 0.000000 7 C 2.210229 0.000000 8 H 2.687082 1.081175 0.000000 9 H 4.485371 2.706405 2.642287 0.000000 10 H 2.643013 3.755907 4.486862 4.890677 0.000000 11 C 3.450957 2.847260 2.777873 2.218965 3.541636 12 H 3.433274 2.806200 2.339159 2.505493 4.213700 13 H 4.500207 3.896474 3.758062 2.586160 4.221708 14 C 2.777591 3.202892 3.448904 3.541598 2.218972 15 H 2.336431 3.330547 3.426807 4.211204 2.505896 16 H 3.756907 4.281911 4.498077 4.224168 2.586002 17 H 4.095009 3.915405 4.846062 4.270400 2.458852 18 H 4.843839 3.445903 4.096760 2.459206 4.270405 19 O 2.099880 2.259021 3.251750 4.554220 3.091573 20 O 3.252436 1.389871 2.099953 3.086263 4.559460 21 C 3.191612 2.257547 3.191166 4.277861 4.284062 22 H 3.698599 2.957191 3.698281 5.143382 5.149146 23 H 4.021746 3.043728 4.021638 4.510808 4.517396 11 12 13 14 15 11 C 0.000000 12 H 1.098344 0.000000 13 H 1.098679 1.746806 0.000000 14 C 1.557911 2.204230 2.181213 0.000000 15 H 2.204371 2.344519 2.898618 1.098374 0.000000 16 H 2.181120 2.895853 2.278915 1.098725 1.746638 17 H 4.008367 4.925614 4.535806 3.491255 4.290532 18 H 3.490856 4.291240 3.860278 4.009214 4.924291 19 O 4.387155 4.648803 5.419194 3.959229 4.025816 20 O 3.958599 4.027564 4.913043 4.387393 4.645183 21 C 4.800792 5.003886 5.796689 4.801507 5.001400 22 H 5.703178 5.758871 6.732565 5.703566 5.755820 23 H 5.234240 5.616086 6.131403 5.235406 5.614369 16 17 18 19 20 16 H 0.000000 17 H 3.863800 0.000000 18 H 4.540600 2.492399 0.000000 19 O 4.914952 3.276869 4.054155 0.000000 20 O 5.420936 4.059084 3.276446 2.294853 0.000000 21 C 5.799167 3.773334 3.769543 1.422460 1.422099 22 H 6.734315 4.818149 4.814802 2.075658 2.075363 23 H 6.135128 3.414620 3.409871 2.066866 2.067039 21 22 23 21 C 0.000000 22 H 1.102996 0.000000 23 H 1.095717 1.802199 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 -0.812008 0.708357 1.469386 2 6 0 -1.102610 1.366753 0.288297 3 6 0 -1.096807 -1.365875 0.292159 4 6 0 -0.809448 -0.702935 1.471854 5 6 0 0.756448 0.690391 -0.904660 6 1 0 0.442637 1.342313 -1.707912 7 6 0 0.755610 -0.691909 -0.902244 8 1 0 0.444041 -1.344768 -1.705762 9 1 0 -0.957450 -2.444846 0.245477 10 1 0 -0.965548 2.445818 0.237547 11 6 0 -2.082944 -0.781868 -0.698753 12 1 0 -1.889140 -1.177643 -1.704816 13 1 0 -3.086192 -1.142478 -0.433140 14 6 0 -2.084096 0.776037 -0.702941 15 1 0 -1.887196 1.166869 -1.710367 16 1 0 -3.089050 1.136412 -0.443338 17 1 0 -0.374381 1.251092 2.303728 18 1 0 -0.369911 -1.241300 2.307992 19 8 0 1.815976 1.147791 -0.131335 20 8 0 1.817460 -1.147061 -0.129553 21 6 0 2.552154 0.000933 0.276280 22 1 0 3.544606 0.001158 -0.205008 23 1 0 2.662307 0.002230 1.366446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399701 0.9975030 0.9284079 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5649754405 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000994 0.000520 -0.000382 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490424141 A.U. after 12 cycles NFock= 12 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 -0.000116103 0.000170741 -0.000087684 2 6 0.000031548 0.000071120 0.000085438 3 6 -0.000067960 -0.000031715 0.000195368 4 6 -0.000098747 -0.000202166 -0.000186589 5 6 -0.000261277 0.000040603 -0.000523982 6 1 -0.000174587 -0.000023450 0.000060753 7 6 0.000014531 -0.000046500 -0.000654137 8 1 -0.000213890 0.000011678 0.000101907 9 1 0.000055042 0.000017121 -0.000024192 10 1 0.000015854 -0.000008019 0.000000445 11 6 0.000248519 0.000065941 -0.000070074 12 1 0.000006841 0.000021151 0.000004111 13 1 0.000001279 -0.000023222 0.000034878 14 6 0.000164822 -0.000078614 -0.000063574 15 1 0.000009000 -0.000021875 0.000007484 16 1 0.000010514 0.000024415 0.000031602 17 1 0.000127747 -0.000003266 -0.000060266 18 1 0.000141119 0.000005525 -0.000063649 19 8 0.000281584 0.000449009 0.000784780 20 8 0.000081053 -0.000490608 0.000791748 21 6 0.000053276 0.000050534 0.000166853 22 1 -0.000221789 0.000009116 -0.000313912 23 1 -0.000088379 -0.000007519 -0.000217308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791748 RMS 0.000216255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496545 RMS 0.000107433 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 --- -0.03892 -0.00009 0.00023 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02529 0.02833 0.03216 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05472 0.07201 0.07204 0.07504 Eigenvalues --- 0.07547 0.07929 0.08525 0.09190 0.09483 Eigenvalues --- 0.09509 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18989 Eigenvalues --- 0.23390 0.25509 0.25892 0.25957 0.28658 Eigenvalues --- 0.29609 0.29902 0.30414 0.31512 0.31905 Eigenvalues --- 0.32031 0.32719 0.33947 0.35268 0.35274 Eigenvalues --- 0.35973 0.36063 0.37398 0.38794 0.39099 Eigenvalues --- 0.41530 0.41664 0.43834 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56169 0.56164 0.17486 -0.17484 0.15252 D63 R13 D3 D33 D20 1 -0.15229 -0.12435 -0.11770 0.11765 0.11199 RFO step: Lambda0=4.175695695D-09 Lambda=-4.63795799D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05960748 RMS(Int)= 0.03386552 Iteration 2 RMS(Cart)= 0.04597534 RMS(Int)= 0.00476872 Iteration 3 RMS(Cart)= 0.00293176 RMS(Int)= 0.00399796 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00399796 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00399796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61364 -0.00012 0.00000 0.00145 0.00098 2.61462 R2 2.66696 0.00019 0.00000 -0.00039 -0.00134 2.66562 R3 2.05469 0.00001 0.00000 -0.00105 -0.00105 2.05363 R4 4.36552 -0.00028 0.00000 -0.06465 -0.06499 4.30052 R5 2.05776 -0.00001 0.00000 0.00030 0.00030 2.05806 R6 2.86268 -0.00008 0.00000 0.00096 0.00189 2.86457 R7 2.61421 -0.00019 0.00000 -0.00388 -0.00432 2.60989 R8 4.35551 -0.00028 0.00000 0.02341 0.02294 4.37846 R9 2.05779 -0.00001 0.00000 -0.00003 -0.00003 2.05776 R10 2.86307 -0.00011 0.00000 -0.00257 -0.00169 2.86138 R11 2.05464 0.00001 0.00000 -0.00066 -0.00066 2.05399 R12 2.04291 0.00000 0.00000 0.00229 0.00229 2.04520 R13 2.61217 0.00021 0.00000 0.00174 0.00121 2.61339 R14 2.62519 0.00050 0.00000 0.01309 0.01383 2.63902 R15 2.04313 -0.00001 0.00000 0.00034 0.00034 2.04346 R16 2.62648 0.00038 0.00000 0.00132 0.00113 2.62761 R17 2.07557 -0.00001 0.00000 0.00037 0.00037 2.07594 R18 2.07620 0.00002 0.00000 0.00054 0.00054 2.07674 R19 2.94403 0.00002 0.00000 -0.00048 0.00186 2.94589 R20 2.07563 -0.00001 0.00000 0.00000 0.00000 2.07563 R21 2.07629 0.00001 0.00000 -0.00029 -0.00029 2.07600 R22 2.68806 0.00003 0.00000 -0.00839 -0.00870 2.67936 R23 2.68738 0.00011 0.00000 -0.00171 -0.00278 2.68460 R24 2.08436 -0.00005 0.00000 0.00959 0.00959 2.09395 R25 2.07061 -0.00023 0.00000 -0.00730 -0.00730 2.06331 A1 2.06907 0.00000 0.00000 -0.00287 -0.00225 2.06682 A2 2.09698 -0.00003 0.00000 0.00101 0.00071 2.09769 A3 2.09104 0.00001 0.00000 0.00021 -0.00021 2.09082 A4 1.70371 -0.00004 0.00000 -0.00150 -0.00065 1.70306 A5 2.07725 0.00001 0.00000 -0.00233 -0.00304 2.07421 A6 2.10515 -0.00001 0.00000 -0.00162 -0.00208 2.10307 A7 1.73632 0.00001 0.00000 0.00114 0.00142 1.73774 A8 1.64017 -0.00005 0.00000 0.01472 0.01347 1.65365 A9 2.02358 0.00004 0.00000 -0.00190 -0.00081 2.02278 A10 1.70605 -0.00004 0.00000 -0.02158 -0.02072 1.68532 A11 2.07694 0.00001 0.00000 0.00076 -0.00010 2.07684 A12 2.10391 0.00000 0.00000 0.00807 0.00755 2.11146 A13 1.73622 -0.00001 0.00000 0.00037 0.00070 1.73692 A14 1.64233 -0.00005 0.00000 -0.00228 -0.00355 1.63878 A15 2.02328 0.00003 0.00000 0.00135 0.00245 2.02572 A16 2.06843 0.00003 0.00000 0.00268 0.00334 2.07177 A17 2.09120 0.00000 0.00000 -0.00126 -0.00169 2.08951 A18 2.09726 -0.00004 0.00000 -0.00116 -0.00146 2.09580 A19 1.54433 -0.00001 0.00000 0.01295 0.01243 1.55677 A20 1.86648 0.00001 0.00000 0.01236 0.01248 1.87896 A21 1.80278 -0.00017 0.00000 -0.02857 -0.02375 1.77902 A22 2.21951 -0.00002 0.00000 -0.00424 -0.00289 2.21662 A23 2.02246 0.00006 0.00000 0.01421 0.01794 2.04040 A24 1.90577 0.00004 0.00000 -0.00933 -0.01616 1.88961 A25 1.86900 0.00000 0.00000 -0.01034 -0.00996 1.85904 A26 1.54775 -0.00002 0.00000 -0.01700 -0.01730 1.53044 A27 1.80305 -0.00021 0.00000 -0.03317 -0.02877 1.77427 A28 2.21770 0.00000 0.00000 0.01207 0.01314 2.23084 A29 1.90497 0.00007 0.00000 -0.00143 -0.00926 1.89571 A30 2.02149 0.00005 0.00000 0.02304 0.02630 2.04779 A31 1.92340 0.00000 0.00000 -0.00115 -0.00104 1.92236 A32 1.88569 -0.00004 0.00000 0.00208 0.00221 1.88790 A33 1.96893 0.00004 0.00000 -0.00002 -0.00042 1.96851 A34 1.83827 0.00002 0.00000 -0.00137 -0.00143 1.83684 A35 1.93693 -0.00001 0.00000 0.00049 0.00077 1.93770 A36 1.90519 -0.00001 0.00000 -0.00005 -0.00010 1.90509 A37 1.96894 0.00002 0.00000 -0.00026 -0.00059 1.96835 A38 1.92331 0.00000 0.00000 -0.00110 -0.00100 1.92232 A39 1.88610 -0.00004 0.00000 -0.00062 -0.00053 1.88557 A40 1.93709 -0.00001 0.00000 -0.00087 -0.00060 1.93649 A41 1.90502 0.00000 0.00000 0.00167 0.00159 1.90661 A42 1.83793 0.00001 0.00000 0.00135 0.00130 1.83923 A43 1.86375 -0.00028 0.00000 -0.01795 -0.04371 1.82004 A44 1.86397 -0.00026 0.00000 -0.02006 -0.04770 1.81627 A45 1.87727 0.00041 0.00000 -0.00765 -0.02978 1.84749 A46 1.91821 -0.00018 0.00000 0.00572 0.01032 1.92853 A47 1.91365 -0.00014 0.00000 -0.00277 0.00344 1.91709 A48 1.91824 -0.00017 0.00000 0.00561 0.01027 1.92851 A49 1.91434 -0.00014 0.00000 -0.00930 -0.00306 1.91128 A50 1.92163 0.00022 0.00000 0.00797 0.00765 1.92928 D1 -1.14872 0.00000 0.00000 -0.00808 -0.00697 -1.15569 D2 -2.98696 0.00001 0.00000 -0.00784 -0.00737 -2.99433 D3 0.58316 -0.00008 0.00000 0.00806 0.00810 0.59126 D4 1.74902 -0.00005 0.00000 -0.01562 -0.01490 1.73412 D5 -0.08922 -0.00003 0.00000 -0.01538 -0.01530 -0.10452 D6 -2.80228 -0.00013 0.00000 0.00052 0.00017 -2.80211 D7 0.00086 -0.00001 0.00000 -0.00921 -0.00920 -0.00834 D8 2.89859 -0.00005 0.00000 -0.00818 -0.00856 2.89004 D9 -2.89774 0.00004 0.00000 -0.00181 -0.00143 -2.89917 D10 0.00000 0.00000 0.00000 -0.00078 -0.00079 -0.00079 D11 -3.04356 -0.00003 0.00000 -0.00132 -0.00098 -3.04454 D12 0.99533 -0.00001 0.00000 -0.00415 -0.00544 0.98989 D13 -1.01451 0.00002 0.00000 0.01410 0.01832 -0.99619 D14 -0.92765 -0.00002 0.00000 -0.00387 -0.00398 -0.93162 D15 3.11124 0.00000 0.00000 -0.00671 -0.00844 3.10281 D16 1.10140 0.00002 0.00000 0.01154 0.01533 1.11673 D17 1.11688 0.00000 0.00000 -0.00235 -0.00149 1.11539 D18 -1.12741 0.00002 0.00000 -0.00519 -0.00595 -1.13336 D19 -3.13725 0.00005 0.00000 0.01306 0.01781 -3.11944 D20 -0.55086 0.00008 0.00000 -0.01811 -0.01788 -0.56874 D21 -2.72663 0.00007 0.00000 -0.01593 -0.01589 -2.74253 D22 1.55688 0.00007 0.00000 -0.01661 -0.01662 1.54026 D23 1.21669 0.00000 0.00000 -0.01109 -0.01073 1.20596 D24 -0.95908 -0.00001 0.00000 -0.00891 -0.00874 -0.96783 D25 -2.95875 -0.00001 0.00000 -0.00959 -0.00947 -2.96822 D26 3.00672 -0.00001 0.00000 -0.00258 -0.00233 3.00439 D27 0.83095 -0.00002 0.00000 -0.00040 -0.00034 0.83060 D28 -1.16872 -0.00002 0.00000 -0.00108 -0.00107 -1.16979 D29 1.14930 0.00002 0.00000 0.00473 0.00350 1.15280 D30 -1.74757 0.00006 0.00000 0.00371 0.00289 -1.74468 D31 2.98875 -0.00002 0.00000 -0.00782 -0.00830 2.98045 D32 0.09188 0.00002 0.00000 -0.00884 -0.00891 0.08297 D33 -0.58630 0.00010 0.00000 0.01893 0.01894 -0.56737 D34 2.80002 0.00014 0.00000 0.01791 0.01832 2.81834 D35 -0.99280 0.00000 0.00000 -0.01412 -0.01286 -1.00566 D36 3.04622 0.00001 0.00000 -0.01840 -0.01858 3.02764 D37 1.01729 -0.00001 0.00000 -0.03487 -0.03937 0.97791 D38 -3.10900 0.00001 0.00000 -0.00902 -0.00731 -3.11631 D39 0.93002 0.00002 0.00000 -0.01330 -0.01303 0.91699 D40 -1.09891 -0.00001 0.00000 -0.02976 -0.03382 -1.13274 D41 1.12951 -0.00002 0.00000 -0.00995 -0.00914 1.12036 D42 -1.11466 0.00000 0.00000 -0.01424 -0.01486 -1.12952 D43 3.13959 -0.00003 0.00000 -0.03070 -0.03566 3.10393 D44 2.73276 -0.00007 0.00000 -0.02856 -0.02866 2.70410 D45 -1.55053 -0.00007 0.00000 -0.02964 -0.02969 -1.58022 D46 0.55715 -0.00009 0.00000 -0.02830 -0.02857 0.52857 D47 0.96137 0.00001 0.00000 -0.00330 -0.00344 0.95793 D48 2.96127 0.00000 0.00000 -0.00439 -0.00447 2.95680 D49 -1.21424 -0.00001 0.00000 -0.00305 -0.00335 -1.21759 D50 -0.82959 0.00004 0.00000 -0.00280 -0.00284 -0.83244 D51 1.17030 0.00004 0.00000 -0.00388 -0.00387 1.16643 D52 -3.00521 0.00002 0.00000 -0.00254 -0.00275 -3.00796 D53 -0.00148 0.00000 0.00000 0.01063 0.01064 0.00916 D54 1.77266 -0.00004 0.00000 -0.01509 -0.01490 1.75776 D55 -1.94227 0.00020 0.00000 0.05472 0.05250 -1.88978 D56 -1.76979 0.00001 0.00000 -0.01504 -0.01514 -1.78493 D57 0.00435 -0.00003 0.00000 -0.04076 -0.04068 -0.03633 D58 2.57260 0.00021 0.00000 0.02905 0.02672 2.59931 D59 1.93813 -0.00018 0.00000 -0.02060 -0.01814 1.91999 D60 -2.57091 -0.00021 0.00000 -0.04632 -0.04368 -2.61459 D61 -0.00266 0.00003 0.00000 0.02349 0.02372 0.02105 D62 2.06039 0.00000 0.00000 0.21693 0.21364 2.27403 D63 -2.56752 -0.00008 0.00000 0.22124 0.22043 -2.34709 D64 0.07888 0.00005 0.00000 0.22050 0.21699 0.29587 D65 -2.05887 -0.00003 0.00000 -0.22913 -0.22531 -2.28418 D66 -0.07469 -0.00009 0.00000 -0.25747 -0.25345 -0.32814 D67 2.56526 0.00009 0.00000 -0.19930 -0.19735 2.36791 D68 -0.00368 0.00001 0.00000 0.02638 0.02636 0.02268 D69 2.16454 0.00002 0.00000 0.02406 0.02414 2.18868 D70 -2.10059 0.00004 0.00000 0.02619 0.02631 -2.07428 D71 -2.17188 -0.00002 0.00000 0.02754 0.02745 -2.14444 D72 -0.00366 0.00000 0.00000 0.02522 0.02523 0.02157 D73 2.01439 0.00001 0.00000 0.02735 0.02740 2.04180 D74 2.09283 -0.00003 0.00000 0.02896 0.02880 2.12163 D75 -2.02213 -0.00001 0.00000 0.02664 0.02658 -1.99555 D76 -0.00408 0.00000 0.00000 0.02877 0.02876 0.02468 D77 -0.12372 -0.00013 0.00000 -0.37645 -0.37424 -0.49796 D78 1.96423 -0.00020 0.00000 -0.37098 -0.37387 1.59036 D79 -2.20440 -0.00013 0.00000 -0.35924 -0.35537 -2.55977 D80 0.12214 0.00016 0.00000 0.39035 0.38803 0.51017 D81 -1.96579 0.00023 0.00000 0.38482 0.38763 -1.57817 D82 2.20238 0.00015 0.00000 0.37731 0.37347 2.57585 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.694689 0.001800 NO RMS Displacement 0.102392 0.001200 NO Predicted change in Energy=-5.058128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819167 0.700816 1.539597 2 6 0 -1.110071 1.361355 0.359170 3 6 0 -1.136831 -1.370926 0.366798 4 6 0 -0.828612 -0.709737 1.539508 5 6 0 0.718911 0.691897 -0.817962 6 1 0 0.415760 1.341287 -1.628951 7 6 0 0.733388 -0.690970 -0.819933 8 1 0 0.418498 -1.356205 -1.612166 9 1 0 -0.998991 -2.449955 0.317330 10 1 0 -0.970199 2.440411 0.312689 11 6 0 -2.111553 -0.778368 -0.628958 12 1 0 -1.907413 -1.167679 -1.635711 13 1 0 -3.118990 -1.139011 -0.378494 14 6 0 -2.109734 0.780508 -0.621203 15 1 0 -1.926336 1.178084 -1.628539 16 1 0 -3.108908 1.142311 -0.342620 17 1 0 -0.366820 1.237750 2.369101 18 1 0 -0.382416 -1.251642 2.369357 19 8 0 1.763945 1.139426 -0.006878 20 8 0 1.763806 -1.125258 0.006528 21 6 0 2.609616 0.009536 0.129138 22 1 0 3.382160 0.005245 -0.665205 23 1 0 3.075497 0.012056 1.116608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383598 0.000000 3 C 2.401767 2.732423 0.000000 4 C 1.410585 2.400383 1.381094 0.000000 5 C 2.814933 2.275738 3.017064 3.149138 0.000000 6 H 3.460483 2.506229 3.708052 3.974203 1.082271 7 C 3.148790 3.000110 2.316979 2.829692 1.382944 8 H 3.961913 3.688877 2.517054 3.450544 2.217144 9 H 3.384321 3.813157 1.088921 2.133332 3.756502 10 H 2.134081 1.089076 3.815362 3.383572 2.681187 11 C 2.925897 2.560815 1.514178 2.520494 3.195141 12 H 3.841632 3.318330 2.155260 3.384603 3.320289 13 H 3.514715 3.291160 2.130305 3.018085 4.274908 14 C 2.518129 1.515863 2.559562 2.920750 2.836864 15 H 3.389793 2.156586 3.331988 3.847777 2.809047 16 H 2.996760 2.129751 3.272419 3.488874 3.883429 17 H 1.086735 2.146514 3.377473 2.166606 3.410885 18 H 2.165951 3.376105 2.143272 1.086922 3.892205 19 O 3.042438 2.905720 3.854349 3.540065 1.396509 20 O 3.515195 3.816644 2.933231 3.040283 2.252475 21 C 3.771447 3.964391 3.999753 3.785222 2.222022 22 H 4.795426 4.802969 4.835303 4.806512 2.754582 23 H 3.977652 4.462431 4.496505 3.992730 3.123818 6 7 8 9 10 6 H 0.000000 7 C 2.210309 0.000000 8 H 2.697546 1.081354 0.000000 9 H 4.490328 2.718186 2.632208 0.000000 10 H 2.626580 3.740399 4.477481 4.890452 0.000000 11 C 3.446771 2.852683 2.775203 2.219787 3.542587 12 H 3.419370 2.804742 2.333658 2.506756 4.206299 13 H 4.495551 3.903386 3.752724 2.587883 4.231701 14 C 2.776355 3.207504 3.455359 3.542666 2.219453 15 H 2.347775 3.349827 3.452700 4.220076 2.505201 16 H 3.757329 4.283922 4.505211 4.218016 2.586226 17 H 4.075238 3.885917 4.816203 4.267150 2.457496 18 H 4.831855 3.425046 4.062625 2.454981 4.266921 19 O 2.118837 2.252433 3.258120 4.541209 3.044705 20 O 3.252056 1.390470 2.117395 3.079686 4.503612 21 C 3.110859 2.216230 3.114223 4.371105 4.331041 22 H 3.393132 2.743109 3.396111 5.117408 5.082257 23 H 4.047116 3.119280 4.046972 4.827193 4.786528 11 12 13 14 15 11 C 0.000000 12 H 1.098539 0.000000 13 H 1.098966 1.746234 0.000000 14 C 1.558896 2.205809 2.182214 0.000000 15 H 2.204806 2.345851 2.890323 1.098374 0.000000 16 H 2.183052 2.907186 2.281627 1.098572 1.747382 17 H 4.012129 4.919150 4.557709 3.491238 4.291477 18 H 3.493392 4.286401 3.879717 4.007082 4.926502 19 O 4.368569 4.631922 5.401150 3.938478 4.031061 20 O 3.942408 4.022014 4.897972 4.362374 4.647148 21 C 4.846126 4.990399 5.864621 4.840421 5.002979 22 H 5.549436 5.504291 6.607304 5.546518 5.521204 23 H 5.529670 5.813469 6.475488 5.522420 5.823554 16 17 18 19 20 16 H 0.000000 17 H 3.857666 0.000000 18 H 4.529855 2.489440 0.000000 19 O 4.884407 3.192977 3.996318 0.000000 20 O 5.385826 3.962970 3.194559 2.264724 0.000000 21 C 5.848697 3.922386 3.944795 1.417854 1.420629 22 H 6.597798 4.978044 4.996034 2.082878 2.085265 23 H 6.453967 3.862720 3.888891 2.062365 2.060654 21 22 23 21 C 0.000000 22 H 1.108072 0.000000 23 H 1.091855 1.808022 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 -0.827401 0.686419 1.471362 2 6 0 -1.089343 1.362990 0.293236 3 6 0 -1.131284 -1.368980 0.266592 4 6 0 -0.844598 -0.723950 1.453675 5 6 0 0.760699 0.697434 -0.852786 6 1 0 0.478546 1.358417 -1.661984 7 6 0 0.767611 -0.685366 -0.871503 8 1 0 0.466092 -1.339050 -1.678417 9 1 0 -0.998352 -2.448100 0.206770 10 1 0 -0.942578 2.441710 0.263062 11 6 0 -2.081202 -0.758699 -0.742342 12 1 0 -1.857711 -1.136856 -1.749237 13 1 0 -3.095736 -1.116565 -0.517890 14 6 0 -2.070978 0.799929 -0.715325 15 1 0 -1.863885 1.208716 -1.713540 16 1 0 -3.073880 1.164053 -0.453675 17 1 0 -0.389961 1.210567 2.316885 18 1 0 -0.419247 -1.278511 2.286105 19 8 0 1.790583 1.128996 -0.014139 20 8 0 1.777705 -1.135645 -0.028672 21 6 0 2.626925 -0.007323 0.125937 22 1 0 3.416253 -0.006364 -0.651740 23 1 0 3.071576 -0.019548 1.123075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702619 0.9967417 0.9245758 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6712664481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007038 0.000970 0.002797 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.489865866 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137471 0.000245279 -0.000072802 2 6 -0.000330407 0.000075907 0.000161524 3 6 0.000467577 -0.000401083 -0.000715815 4 6 -0.000336163 0.000001277 0.000837178 5 6 -0.001153578 0.001693251 -0.000967127 6 1 -0.000110992 0.000098484 0.000101710 7 6 -0.004315513 -0.001605113 -0.000134695 8 1 0.000185280 0.000040780 -0.000214712 9 1 -0.000291420 -0.000021457 0.000003485 10 1 0.000047729 -0.000055027 -0.000180774 11 6 -0.000163539 0.000515542 -0.000000623 12 1 0.000053596 0.000130247 0.000111729 13 1 0.000147569 0.000007020 0.000073503 14 6 0.000555984 -0.000408777 -0.000016929 15 1 0.000005906 -0.000122449 0.000075098 16 1 0.000067473 -0.000026731 0.000107758 17 1 0.000197453 -0.000019910 -0.000054063 18 1 0.000083670 0.000001058 -0.000025571 19 8 0.003625266 0.002151642 -0.001679524 20 8 0.006047903 -0.001862782 -0.001848548 21 6 -0.001610832 -0.000500391 0.003415865 22 1 -0.002312302 -0.000178435 0.000318596 23 1 -0.000723189 0.000241668 0.000704737 ------------------------------------------------------------------- Cartesian Forces: Max 0.006047903 RMS 0.001288551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003143347 RMS 0.000589035 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 --- -0.03890 0.00023 0.00185 0.00296 0.00415 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02833 0.03216 0.03483 Eigenvalues --- 0.03606 0.04079 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05471 0.07199 0.07202 0.07503 Eigenvalues --- 0.07547 0.07930 0.08524 0.09187 0.09355 Eigenvalues --- 0.09515 0.09997 0.10657 0.10955 0.11803 Eigenvalues --- 0.11869 0.12541 0.14557 0.18545 0.18957 Eigenvalues --- 0.22661 0.25181 0.25516 0.25889 0.28315 Eigenvalues --- 0.28658 0.29880 0.30408 0.31507 0.31773 Eigenvalues --- 0.31908 0.32732 0.33951 0.35262 0.35270 Eigenvalues --- 0.35971 0.36062 0.36908 0.38791 0.39041 Eigenvalues --- 0.41429 0.41516 0.43831 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56297 -0.56061 0.17539 -0.17451 0.15634 D67 R13 D33 D3 D20 1 -0.15460 0.12353 -0.11780 0.11776 -0.11207 RFO step: Lambda0=1.130412379D-05 Lambda=-1.84228759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05536383 RMS(Int)= 0.00370022 Iteration 2 RMS(Cart)= 0.00443623 RMS(Int)= 0.00123161 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00123159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61462 0.00016 0.00000 -0.00128 -0.00146 2.61316 R2 2.66562 0.00053 0.00000 0.00271 0.00237 2.66798 R3 2.05363 0.00003 0.00000 0.00062 0.00062 2.05425 R4 4.30052 -0.00025 0.00000 0.04289 0.04281 4.34333 R5 2.05806 -0.00004 0.00000 -0.00035 -0.00035 2.05770 R6 2.86457 -0.00032 0.00000 -0.00268 -0.00238 2.86219 R7 2.60989 0.00078 0.00000 0.00301 0.00286 2.61275 R8 4.37846 -0.00022 0.00000 -0.01663 -0.01678 4.36167 R9 2.05776 -0.00002 0.00000 -0.00004 -0.00004 2.05772 R10 2.86138 -0.00007 0.00000 0.00024 0.00052 2.86190 R11 2.05399 0.00001 0.00000 0.00031 0.00031 2.05429 R12 2.04520 0.00001 0.00000 -0.00148 -0.00148 2.04371 R13 2.61339 0.00215 0.00000 0.00155 0.00137 2.61475 R14 2.63902 0.00178 0.00000 -0.00447 -0.00421 2.63481 R15 2.04346 0.00008 0.00000 -0.00013 -0.00013 2.04333 R16 2.62761 0.00314 0.00000 0.00685 0.00672 2.63432 R17 2.07594 -0.00014 0.00000 -0.00037 -0.00037 2.07557 R18 2.07674 -0.00012 0.00000 -0.00045 -0.00045 2.07629 R19 2.94589 -0.00024 0.00000 -0.00349 -0.00275 2.94313 R20 2.07563 -0.00011 0.00000 -0.00031 -0.00031 2.07532 R21 2.07600 -0.00004 0.00000 0.00030 0.00030 2.07630 R22 2.67936 -0.00004 0.00000 0.00581 0.00580 2.68515 R23 2.68460 -0.00077 0.00000 0.00000 -0.00032 2.68428 R24 2.09395 -0.00184 0.00000 -0.00768 -0.00768 2.08628 R25 2.06331 0.00033 0.00000 0.00361 0.00361 2.06691 A1 2.06682 0.00012 0.00000 0.00159 0.00179 2.06861 A2 2.09769 -0.00006 0.00000 -0.00064 -0.00073 2.09697 A3 2.09082 -0.00006 0.00000 -0.00063 -0.00076 2.09006 A4 1.70306 0.00022 0.00000 -0.00241 -0.00212 1.70095 A5 2.07421 0.00012 0.00000 0.00340 0.00315 2.07737 A6 2.10307 -0.00021 0.00000 0.00119 0.00105 2.10412 A7 1.73774 -0.00016 0.00000 -0.00275 -0.00267 1.73507 A8 1.65365 -0.00013 0.00000 -0.00675 -0.00715 1.64650 A9 2.02278 0.00012 0.00000 0.00047 0.00080 2.02358 A10 1.68532 0.00017 0.00000 0.01074 0.01101 1.69633 A11 2.07684 0.00014 0.00000 0.00134 0.00105 2.07789 A12 2.11146 -0.00032 0.00000 -0.00356 -0.00369 2.10777 A13 1.73692 0.00004 0.00000 0.00018 0.00027 1.73719 A14 1.63878 -0.00013 0.00000 0.00117 0.00076 1.63955 A15 2.02572 0.00014 0.00000 -0.00271 -0.00236 2.02336 A16 2.07177 -0.00011 0.00000 -0.00235 -0.00213 2.06964 A17 2.08951 0.00007 0.00000 0.00073 0.00058 2.09009 A18 2.09580 0.00003 0.00000 0.00048 0.00038 2.09618 A19 1.55677 0.00026 0.00000 -0.00746 -0.00767 1.54909 A20 1.87896 -0.00019 0.00000 -0.00892 -0.00891 1.87005 A21 1.77902 0.00004 0.00000 0.00459 0.00614 1.78516 A22 2.21662 -0.00018 0.00000 0.00255 0.00300 2.21962 A23 2.04040 0.00001 0.00000 -0.01027 -0.00919 2.03121 A24 1.88961 0.00011 0.00000 0.01390 0.01178 1.90139 A25 1.85904 -0.00005 0.00000 0.00717 0.00732 1.86636 A26 1.53044 0.00036 0.00000 0.01228 0.01217 1.54261 A27 1.77427 0.00048 0.00000 0.01364 0.01487 1.78915 A28 2.23084 -0.00025 0.00000 -0.00845 -0.00813 2.22270 A29 1.89571 -0.00028 0.00000 0.00800 0.00553 1.90123 A30 2.04779 0.00017 0.00000 -0.01674 -0.01567 2.03212 A31 1.92236 -0.00004 0.00000 -0.00020 -0.00016 1.92220 A32 1.88790 -0.00012 0.00000 -0.00138 -0.00135 1.88655 A33 1.96851 0.00018 0.00000 0.00107 0.00095 1.96946 A34 1.83684 0.00008 0.00000 0.00095 0.00094 1.83778 A35 1.93770 -0.00007 0.00000 -0.00096 -0.00087 1.93683 A36 1.90509 -0.00004 0.00000 0.00050 0.00048 1.90557 A37 1.96835 0.00035 0.00000 0.00137 0.00129 1.96963 A38 1.92232 -0.00005 0.00000 0.00119 0.00122 1.92353 A39 1.88557 -0.00018 0.00000 -0.00106 -0.00103 1.88454 A40 1.93649 -0.00012 0.00000 -0.00017 -0.00009 1.93640 A41 1.90661 -0.00012 0.00000 -0.00108 -0.00111 1.90549 A42 1.83923 0.00010 0.00000 -0.00044 -0.00045 1.83878 A43 1.82004 -0.00050 0.00000 0.03538 0.02746 1.84750 A44 1.81627 -0.00059 0.00000 0.04032 0.03155 1.84783 A45 1.84749 0.00241 0.00000 0.03205 0.02534 1.87282 A46 1.92853 -0.00160 0.00000 -0.01549 -0.01386 1.91468 A47 1.91709 -0.00025 0.00000 -0.00449 -0.00290 1.91419 A48 1.92851 -0.00177 0.00000 -0.01644 -0.01477 1.91373 A49 1.91128 0.00001 0.00000 0.00229 0.00393 1.91521 A50 1.92928 0.00123 0.00000 0.00314 0.00298 1.93227 D1 -1.15569 -0.00010 0.00000 0.00132 0.00166 -1.15404 D2 -2.99433 -0.00008 0.00000 0.00503 0.00518 -2.98915 D3 0.59126 -0.00017 0.00000 -0.00789 -0.00788 0.58339 D4 1.73412 -0.00008 0.00000 0.00267 0.00288 1.73700 D5 -0.10452 -0.00005 0.00000 0.00638 0.00641 -0.09811 D6 -2.80211 -0.00015 0.00000 -0.00654 -0.00665 -2.80876 D7 -0.00834 0.00009 0.00000 0.00860 0.00860 0.00026 D8 2.89004 0.00004 0.00000 0.00346 0.00334 2.89338 D9 -2.89917 0.00006 0.00000 0.00726 0.00738 -2.89179 D10 -0.00079 0.00001 0.00000 0.00212 0.00212 0.00133 D11 -3.04454 -0.00015 0.00000 0.00058 0.00073 -3.04381 D12 0.98989 -0.00001 0.00000 0.00293 0.00253 0.99242 D13 -0.99619 -0.00008 0.00000 -0.01126 -0.00993 -1.00613 D14 -0.93162 -0.00001 0.00000 0.00276 0.00276 -0.92886 D15 3.10281 0.00013 0.00000 0.00511 0.00456 3.10737 D16 1.11673 0.00006 0.00000 -0.00907 -0.00790 1.10882 D17 1.11539 0.00005 0.00000 0.00119 0.00148 1.11688 D18 -1.13336 0.00019 0.00000 0.00354 0.00328 -1.13008 D19 -3.11944 0.00013 0.00000 -0.01065 -0.00918 -3.12862 D20 -0.56874 0.00006 0.00000 0.00785 0.00792 -0.56082 D21 -2.74253 0.00000 0.00000 0.00616 0.00616 -2.73636 D22 1.54026 0.00000 0.00000 0.00664 0.00663 1.54689 D23 1.20596 0.00019 0.00000 0.00109 0.00122 1.20718 D24 -0.96783 0.00013 0.00000 -0.00060 -0.00054 -0.96836 D25 -2.96822 0.00014 0.00000 -0.00012 -0.00007 -2.96829 D26 3.00439 -0.00003 0.00000 -0.00541 -0.00533 2.99906 D27 0.83060 -0.00009 0.00000 -0.00710 -0.00709 0.82352 D28 -1.16979 -0.00009 0.00000 -0.00662 -0.00662 -1.17641 D29 1.15280 -0.00007 0.00000 -0.00168 -0.00207 1.15072 D30 -1.74468 -0.00003 0.00000 0.00344 0.00318 -1.74150 D31 2.98045 0.00012 0.00000 0.00536 0.00521 2.98566 D32 0.08297 0.00016 0.00000 0.01048 0.01046 0.09344 D33 -0.56737 0.00004 0.00000 -0.00905 -0.00905 -0.57642 D34 2.81834 0.00008 0.00000 -0.00392 -0.00380 2.81454 D35 -1.00566 0.00010 0.00000 0.00509 0.00550 -1.00016 D36 3.02764 0.00025 0.00000 0.00842 0.00833 3.03598 D37 0.97791 -0.00004 0.00000 0.02211 0.02063 0.99855 D38 -3.11631 -0.00010 0.00000 0.00081 0.00138 -3.11493 D39 0.91699 0.00005 0.00000 0.00415 0.00421 0.92121 D40 -1.13274 -0.00023 0.00000 0.01783 0.01651 -1.11622 D41 1.12036 -0.00022 0.00000 0.00331 0.00358 1.12394 D42 -1.12952 -0.00007 0.00000 0.00664 0.00642 -1.12310 D43 3.10393 -0.00035 0.00000 0.02032 0.01872 3.12265 D44 2.70410 0.00001 0.00000 0.00913 0.00910 2.71320 D45 -1.58022 0.00001 0.00000 0.00940 0.00939 -1.57083 D46 0.52857 0.00000 0.00000 0.00976 0.00967 0.53824 D47 0.95793 -0.00006 0.00000 -0.00364 -0.00369 0.95424 D48 2.95680 -0.00005 0.00000 -0.00337 -0.00340 2.95340 D49 -1.21759 -0.00007 0.00000 -0.00302 -0.00312 -1.22071 D50 -0.83244 -0.00006 0.00000 -0.00396 -0.00397 -0.83640 D51 1.16643 -0.00006 0.00000 -0.00369 -0.00368 1.16275 D52 -3.00796 -0.00007 0.00000 -0.00334 -0.00340 -3.01136 D53 0.00916 0.00001 0.00000 -0.00451 -0.00451 0.00465 D54 1.75776 0.00034 0.00000 0.01426 0.01428 1.77204 D55 -1.88978 -0.00039 0.00000 -0.02675 -0.02736 -1.91714 D56 -1.78493 -0.00009 0.00000 0.01181 0.01186 -1.77308 D57 -0.03633 0.00024 0.00000 0.03058 0.03064 -0.00569 D58 2.59931 -0.00049 0.00000 -0.01043 -0.01099 2.58832 D59 1.91999 0.00003 0.00000 0.00294 0.00370 1.92369 D60 -2.61459 0.00036 0.00000 0.02171 0.02249 -2.59211 D61 0.02105 -0.00037 0.00000 -0.01930 -0.01915 0.00190 D62 2.27403 -0.00130 0.00000 -0.11327 -0.11402 2.16001 D63 -2.34709 -0.00097 0.00000 -0.12208 -0.12201 -2.46910 D64 0.29587 -0.00114 0.00000 -0.11055 -0.11131 0.18456 D65 -2.28418 0.00160 0.00000 0.12248 0.12344 -2.16074 D66 -0.32814 0.00165 0.00000 0.13945 0.14050 -0.18764 D67 2.36791 0.00089 0.00000 0.10510 0.10560 2.47351 D68 0.02268 -0.00004 0.00000 -0.00856 -0.00856 0.01411 D69 2.18868 0.00006 0.00000 -0.00610 -0.00607 2.18261 D70 -2.07428 0.00004 0.00000 -0.00737 -0.00733 -2.08161 D71 -2.14444 -0.00007 0.00000 -0.00837 -0.00839 -2.15283 D72 0.02157 0.00004 0.00000 -0.00590 -0.00590 0.01567 D73 2.04180 0.00002 0.00000 -0.00718 -0.00716 2.03464 D74 2.12163 -0.00010 0.00000 -0.00927 -0.00932 2.11231 D75 -1.99555 0.00001 0.00000 -0.00681 -0.00682 -2.00237 D76 0.02468 -0.00001 0.00000 -0.00808 -0.00808 0.01660 D77 -0.49796 0.00134 0.00000 0.19851 0.19880 -0.29916 D78 1.59036 -0.00022 0.00000 0.18946 0.18841 1.77877 D79 -2.55977 0.00010 0.00000 0.18014 0.18119 -2.37858 D80 0.51017 -0.00164 0.00000 -0.20946 -0.20982 0.30035 D81 -1.57817 -0.00020 0.00000 -0.20102 -0.20002 -1.77818 D82 2.57585 -0.00058 0.00000 -0.19577 -0.19674 2.37912 Item Value Threshold Converged? Maximum Force 0.003143 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.358933 0.001800 NO RMS Displacement 0.055324 0.001200 NO Predicted change in Energy=-1.216442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785327 0.704593 1.529982 2 6 0 -1.104798 1.365607 0.358145 3 6 0 -1.114660 -1.367968 0.360097 4 6 0 -0.790697 -0.707233 1.530600 5 6 0 0.715830 0.690024 -0.871287 6 1 0 0.388682 1.341706 -1.669973 7 6 0 0.718676 -0.693639 -0.869326 8 1 0 0.390524 -1.351461 -1.662273 9 1 0 -0.980056 -2.447231 0.307440 10 1 0 -0.965202 2.444206 0.305078 11 6 0 -2.114666 -0.777124 -0.611734 12 1 0 -1.933813 -1.165468 -1.623092 13 1 0 -3.114151 -1.140746 -0.336041 14 6 0 -2.116842 0.780299 -0.604774 15 1 0 -1.952921 1.177671 -1.615362 16 1 0 -3.112625 1.138506 -0.309290 17 1 0 -0.316177 1.242618 2.349821 18 1 0 -0.326736 -1.248124 2.351533 19 8 0 1.782142 1.145900 -0.097221 20 8 0 1.785231 -1.142645 -0.092053 21 6 0 2.581935 0.003023 0.173305 22 1 0 3.465633 0.002037 -0.488447 23 1 0 2.885557 0.006380 1.224076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382824 0.000000 3 C 2.402623 2.733593 0.000000 4 C 1.411836 2.402077 1.382606 0.000000 5 C 2.831922 2.298391 3.017007 3.160856 0.000000 6 H 3.467553 2.518793 3.704532 3.979040 1.081487 7 C 3.158125 3.012015 2.308099 2.835143 1.383667 8 H 3.974981 3.701423 2.521078 3.464787 2.213400 9 H 3.386226 3.815215 1.088899 2.135315 3.756034 10 H 2.135181 1.088889 3.815499 3.385841 2.699418 11 C 2.923965 2.559647 1.514451 2.519399 3.198686 12 H 3.841617 3.319473 2.155239 3.385626 3.320943 13 H 3.508666 3.286518 2.129367 3.011764 4.278663 14 C 2.517110 1.514606 2.559373 2.920827 2.846614 15 H 3.388254 2.156238 3.329474 3.847169 2.813126 16 H 2.997918 2.128007 3.274500 3.490458 3.895387 17 H 1.087064 2.145652 3.378126 2.167536 3.427235 18 H 2.167569 3.377952 2.144995 1.087085 3.902554 19 O 3.071554 2.930880 3.862659 3.564184 1.394283 20 O 3.556832 3.853086 2.943566 3.075385 2.260420 21 C 3.697463 3.934819 3.947065 3.704236 2.246217 22 H 4.757972 4.844056 4.855514 4.764027 2.860298 23 H 3.749196 4.303518 4.317063 3.757399 3.092836 6 7 8 9 10 6 H 0.000000 7 C 2.211913 0.000000 8 H 2.693178 1.081286 0.000000 9 H 4.487722 2.710268 2.637986 0.000000 10 H 2.636159 3.749765 4.485036 4.891460 0.000000 11 C 3.446166 2.846251 2.776594 2.218440 3.541013 12 H 3.417909 2.797585 2.332096 2.505897 4.205447 13 H 4.495752 3.895492 3.753137 2.583666 4.228581 14 C 2.779834 3.206656 3.456818 3.541379 2.218714 15 H 2.347977 3.346013 3.448253 4.217055 2.503555 16 H 3.761901 4.283603 4.505835 4.217311 2.587223 17 H 4.082327 3.896526 4.829655 4.269314 2.458866 18 H 4.836481 3.431365 4.078698 2.458251 4.269533 19 O 2.110360 2.260754 3.259263 4.550174 3.065182 20 O 3.257635 1.394023 2.110546 3.083562 4.537410 21 C 3.162295 2.245919 3.163266 4.325450 4.308006 22 H 3.557856 2.859162 3.558948 5.137752 5.121148 23 H 4.048827 3.093175 4.049683 4.669411 4.649290 11 12 13 14 15 11 C 0.000000 12 H 1.098346 0.000000 13 H 1.098726 1.746513 0.000000 14 C 1.557440 2.203742 2.181113 0.000000 15 H 2.203329 2.343230 2.891397 1.098210 0.000000 16 H 2.181062 2.902407 2.279410 1.098729 1.747075 17 H 4.010576 4.919315 4.552245 3.490811 4.290201 18 H 3.492775 4.288026 3.873534 4.007334 4.925973 19 O 4.375826 4.634547 5.409203 3.948842 4.031930 20 O 3.951312 4.021926 4.905454 4.380271 4.655977 21 C 4.825243 4.998439 5.832070 4.825772 5.014384 22 H 5.635780 5.639548 6.680025 5.637663 5.657983 23 H 5.383893 5.718909 6.304472 5.382159 5.731074 16 17 18 19 20 16 H 0.000000 17 H 3.860289 0.000000 18 H 4.531794 2.490765 0.000000 19 O 4.899365 3.224952 4.021830 0.000000 20 O 5.407387 4.008509 3.231508 2.288553 0.000000 21 C 5.826683 3.830518 3.843229 1.420923 1.420460 22 H 6.678108 4.888444 4.900045 2.072587 2.071515 23 H 6.293736 3.612020 3.628191 2.064427 2.064745 21 22 23 21 C 0.000000 22 H 1.104010 0.000000 23 H 1.093763 1.808104 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 -0.814282 0.701759 1.468459 2 6 0 -1.098680 1.366016 0.289441 3 6 0 -1.111732 -1.367541 0.284348 4 6 0 -0.821288 -0.710057 1.465430 5 6 0 0.756253 0.691211 -0.888041 6 1 0 0.453287 1.345237 -1.694314 7 6 0 0.757453 -0.692454 -0.889417 8 1 0 0.451813 -1.347941 -1.693220 9 1 0 -0.976889 -2.446836 0.232971 10 1 0 -0.956358 2.444570 0.243133 11 6 0 -2.082290 -0.773112 -0.714769 12 1 0 -1.872463 -1.159210 -1.721379 13 1 0 -3.089808 -1.136186 -0.469241 14 6 0 -2.082881 0.784290 -0.704026 15 1 0 -1.889100 1.183925 -1.708419 16 1 0 -3.086446 1.142991 -0.436823 17 1 0 -0.368625 1.237212 2.302958 18 1 0 -0.382088 -1.253512 2.298205 19 8 0 1.800059 1.143899 -0.082083 20 8 0 1.800369 -1.144654 -0.082483 21 6 0 2.590309 -0.000608 0.208827 22 1 0 3.492929 -0.001059 -0.426873 23 1 0 2.863159 -0.000182 1.268010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525890 0.9972201 0.9258570 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8371978388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004883 -0.001381 -0.001890 Ang= 0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490574760 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.000116399 -0.000097772 -0.000073642 2 6 -0.000071252 -0.000059591 0.000150335 3 6 0.000138765 0.000125784 0.000091330 4 6 -0.000008490 0.000064124 -0.000172255 5 6 0.000761027 -0.000361421 0.000243526 6 1 -0.000121100 0.000018512 0.000090980 7 6 0.001066291 0.000382512 0.000471463 8 1 -0.000025990 0.000003702 0.000026364 9 1 0.000020480 -0.000006234 0.000067778 10 1 0.000044141 0.000006816 0.000025323 11 6 -0.000031911 -0.000078987 0.000001667 12 1 -0.000023606 -0.000016657 -0.000019818 13 1 -0.000005813 -0.000006694 0.000005438 14 6 -0.000032788 0.000063510 -0.000006327 15 1 0.000028374 0.000022266 -0.000017956 16 1 -0.000011029 0.000007012 -0.000051933 17 1 -0.000007246 -0.000006948 0.000006392 18 1 -0.000016831 0.000004690 0.000016846 19 8 -0.000693963 -0.000294039 0.000119332 20 8 -0.001171357 -0.000019375 0.000130750 21 6 -0.000326265 0.000248721 -0.001256316 22 1 0.000622494 0.000064877 0.000281668 23 1 -0.000250331 -0.000064806 -0.000130947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256316 RMS 0.000312460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051608 RMS 0.000157892 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00024 0.00189 0.00396 0.00465 Eigenvalues --- 0.01344 0.01442 0.01498 0.01601 0.02302 Eigenvalues --- 0.02372 0.02529 0.02835 0.03216 0.03487 Eigenvalues --- 0.03607 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07201 0.07204 0.07504 Eigenvalues --- 0.07548 0.07941 0.08525 0.09195 0.09438 Eigenvalues --- 0.09538 0.10114 0.10659 0.10961 0.11803 Eigenvalues --- 0.11867 0.12628 0.14564 0.18599 0.18979 Eigenvalues --- 0.23115 0.25513 0.25764 0.25891 0.28659 Eigenvalues --- 0.29141 0.29885 0.30412 0.31509 0.31910 Eigenvalues --- 0.31961 0.32746 0.33963 0.35266 0.35272 Eigenvalues --- 0.35972 0.36064 0.37263 0.38793 0.39083 Eigenvalues --- 0.41524 0.41588 0.43835 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56311 0.56049 0.17458 -0.17445 -0.15712 D67 R13 D3 D33 D20 1 0.15617 -0.12389 -0.11787 0.11747 0.11226 RFO step: Lambda0=6.992684987D-07 Lambda=-2.92364182D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01101931 RMS(Int)= 0.00008163 Iteration 2 RMS(Cart)= 0.00009437 RMS(Int)= 0.00002913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 -0.00007 0.00000 -0.00121 -0.00120 2.61196 R2 2.66798 -0.00015 0.00000 -0.00082 -0.00079 2.66720 R3 2.05425 0.00000 0.00000 0.00010 0.00010 2.05436 R4 4.34333 -0.00001 0.00000 0.02467 0.02467 4.36800 R5 2.05770 0.00001 0.00000 0.00002 0.00002 2.05772 R6 2.86219 0.00001 0.00000 -0.00077 -0.00078 2.86141 R7 2.61275 -0.00016 0.00000 0.00141 0.00142 2.61417 R8 4.36167 -0.00004 0.00000 -0.03193 -0.03194 4.32974 R9 2.05772 0.00001 0.00000 0.00010 0.00010 2.05782 R10 2.86190 0.00002 0.00000 0.00124 0.00123 2.86313 R11 2.05429 0.00000 0.00000 -0.00007 -0.00007 2.05422 R12 2.04371 -0.00002 0.00000 -0.00061 -0.00061 2.04311 R13 2.61475 -0.00034 0.00000 -0.00048 -0.00050 2.61425 R14 2.63481 -0.00084 0.00000 -0.00590 -0.00590 2.62892 R15 2.04333 -0.00001 0.00000 0.00065 0.00065 2.04399 R16 2.63432 -0.00105 0.00000 0.00000 0.00000 2.63433 R17 2.07557 0.00002 0.00000 -0.00019 -0.00019 2.07539 R18 2.07629 0.00001 0.00000 -0.00016 -0.00016 2.07613 R19 2.94313 0.00001 0.00000 0.00042 0.00040 2.94353 R20 2.07532 0.00003 0.00000 0.00039 0.00039 2.07571 R21 2.07630 0.00000 0.00000 0.00015 0.00015 2.07645 R22 2.68515 -0.00033 0.00000 0.00016 0.00016 2.68531 R23 2.68428 -0.00002 0.00000 -0.00086 -0.00086 2.68342 R24 2.08628 0.00033 0.00000 0.00107 0.00107 2.08735 R25 2.06691 -0.00020 0.00000 -0.00049 -0.00049 2.06643 A1 2.06861 -0.00001 0.00000 0.00162 0.00160 2.07021 A2 2.09697 0.00002 0.00000 -0.00081 -0.00081 2.09616 A3 2.09006 0.00000 0.00000 -0.00011 -0.00010 2.08996 A4 1.70095 -0.00008 0.00000 -0.00671 -0.00668 1.69427 A5 2.07737 -0.00002 0.00000 0.00022 0.00021 2.07757 A6 2.10412 0.00006 0.00000 0.00471 0.00462 2.10874 A7 1.73507 0.00001 0.00000 0.00083 0.00084 1.73591 A8 1.64650 0.00004 0.00000 -0.00731 -0.00731 1.63919 A9 2.02358 -0.00003 0.00000 0.00066 0.00066 2.02424 A10 1.69633 -0.00005 0.00000 0.00714 0.00716 1.70350 A11 2.07789 -0.00003 0.00000 -0.00139 -0.00141 2.07648 A12 2.10777 0.00005 0.00000 -0.00454 -0.00465 2.10312 A13 1.73719 0.00001 0.00000 -0.00109 -0.00109 1.73610 A14 1.63955 0.00005 0.00000 0.00891 0.00892 1.64847 A15 2.02336 -0.00003 0.00000 -0.00023 -0.00024 2.02312 A16 2.06964 0.00002 0.00000 -0.00200 -0.00202 2.06762 A17 2.09009 -0.00002 0.00000 0.00052 0.00053 2.09062 A18 2.09618 0.00000 0.00000 0.00121 0.00122 2.09739 A19 1.54909 -0.00002 0.00000 -0.01081 -0.01077 1.53832 A20 1.87005 0.00003 0.00000 -0.00658 -0.00662 1.86343 A21 1.78516 -0.00022 0.00000 -0.00012 -0.00009 1.78507 A22 2.21962 0.00003 0.00000 0.00508 0.00498 2.22460 A23 2.03121 -0.00002 0.00000 0.00328 0.00322 2.03443 A24 1.90139 0.00009 0.00000 0.00163 0.00159 1.90298 A25 1.86636 0.00000 0.00000 0.00688 0.00684 1.87320 A26 1.54261 0.00002 0.00000 0.00973 0.00978 1.55239 A27 1.78915 -0.00027 0.00000 -0.00273 -0.00271 1.78644 A28 2.22270 -0.00002 0.00000 -0.00560 -0.00567 2.21703 A29 1.90123 0.00020 0.00000 -0.00091 -0.00093 1.90031 A30 2.03212 -0.00008 0.00000 -0.00149 -0.00153 2.03059 A31 1.92220 0.00001 0.00000 0.00087 0.00092 1.92312 A32 1.88655 0.00002 0.00000 -0.00177 -0.00174 1.88482 A33 1.96946 -0.00004 0.00000 -0.00012 -0.00025 1.96921 A34 1.83778 -0.00001 0.00000 0.00126 0.00124 1.83901 A35 1.93683 0.00002 0.00000 -0.00049 -0.00045 1.93638 A36 1.90557 0.00001 0.00000 0.00030 0.00034 1.90591 A37 1.96963 -0.00006 0.00000 -0.00048 -0.00061 1.96902 A38 1.92353 0.00001 0.00000 -0.00108 -0.00104 1.92249 A39 1.88454 0.00003 0.00000 0.00253 0.00257 1.88710 A40 1.93640 0.00003 0.00000 0.00065 0.00068 1.93708 A41 1.90549 0.00002 0.00000 -0.00031 -0.00027 1.90523 A42 1.83878 -0.00002 0.00000 -0.00130 -0.00131 1.83746 A43 1.84750 -0.00019 0.00000 -0.00117 -0.00118 1.84631 A44 1.84783 -0.00025 0.00000 -0.00051 -0.00052 1.84731 A45 1.87282 0.00003 0.00000 -0.00005 -0.00006 1.87276 A46 1.91468 0.00032 0.00000 0.00364 0.00363 1.91831 A47 1.91419 -0.00024 0.00000 -0.00357 -0.00357 1.91062 A48 1.91373 0.00042 0.00000 0.00451 0.00450 1.91824 A49 1.91521 -0.00034 0.00000 -0.00196 -0.00196 1.91324 A50 1.93227 -0.00020 0.00000 -0.00249 -0.00248 1.92979 D1 -1.15404 -0.00002 0.00000 0.00288 0.00289 -1.15114 D2 -2.98915 0.00002 0.00000 0.00593 0.00592 -2.98323 D3 0.58339 -0.00001 0.00000 -0.00884 -0.00887 0.57451 D4 1.73700 -0.00001 0.00000 0.00598 0.00600 1.74300 D5 -0.09811 0.00003 0.00000 0.00903 0.00902 -0.08909 D6 -2.80876 0.00000 0.00000 -0.00575 -0.00577 -2.81453 D7 0.00026 0.00002 0.00000 0.00295 0.00295 0.00321 D8 2.89338 0.00002 0.00000 0.00189 0.00190 2.89527 D9 -2.89179 0.00000 0.00000 -0.00003 -0.00004 -2.89183 D10 0.00133 0.00001 0.00000 -0.00109 -0.00109 0.00023 D11 -3.04381 0.00004 0.00000 0.00949 0.00951 -3.03431 D12 0.99242 0.00001 0.00000 0.00959 0.00956 1.00197 D13 -1.00613 -0.00001 0.00000 0.01032 0.01033 -0.99580 D14 -0.92886 0.00000 0.00000 0.00810 0.00812 -0.92074 D15 3.10737 -0.00003 0.00000 0.00820 0.00817 3.11554 D16 1.10882 -0.00005 0.00000 0.00894 0.00894 1.11776 D17 1.11688 -0.00002 0.00000 0.00727 0.00730 1.12418 D18 -1.13008 -0.00005 0.00000 0.00737 0.00735 -1.12273 D19 -3.12862 -0.00007 0.00000 0.00811 0.00812 -3.12050 D20 -0.56082 0.00003 0.00000 0.02451 0.02452 -0.53630 D21 -2.73636 0.00003 0.00000 0.02484 0.02487 -2.71150 D22 1.54689 0.00003 0.00000 0.02555 0.02556 1.57245 D23 1.20718 -0.00003 0.00000 0.01302 0.01300 1.22018 D24 -0.96836 -0.00002 0.00000 0.01336 0.01335 -0.95501 D25 -2.96829 -0.00002 0.00000 0.01406 0.01404 -2.95425 D26 2.99906 0.00000 0.00000 0.01032 0.01030 3.00936 D27 0.82352 0.00000 0.00000 0.01065 0.01065 0.83417 D28 -1.17641 0.00000 0.00000 0.01136 0.01134 -1.16507 D29 1.15072 0.00003 0.00000 0.00246 0.00245 1.15317 D30 -1.74150 0.00002 0.00000 0.00362 0.00361 -1.73789 D31 2.98566 0.00000 0.00000 0.00513 0.00514 2.99080 D32 0.09344 -0.00001 0.00000 0.00629 0.00629 0.09973 D33 -0.57642 -0.00001 0.00000 -0.01154 -0.01150 -0.58792 D34 2.81454 -0.00002 0.00000 -0.01037 -0.01035 2.80419 D35 -1.00016 -0.00003 0.00000 0.00939 0.00942 -0.99074 D36 3.03598 -0.00002 0.00000 0.01035 0.01032 3.04629 D37 0.99855 0.00007 0.00000 0.00982 0.00982 1.00837 D38 -3.11493 0.00001 0.00000 0.00918 0.00921 -3.10572 D39 0.92121 0.00001 0.00000 0.01013 0.01010 0.93131 D40 -1.11622 0.00011 0.00000 0.00961 0.00961 -1.10662 D41 1.12394 0.00002 0.00000 0.00760 0.00762 1.13157 D42 -1.12310 0.00003 0.00000 0.00855 0.00852 -1.11458 D43 3.12265 0.00012 0.00000 0.00803 0.00802 3.13068 D44 2.71320 0.00000 0.00000 0.02685 0.02683 2.74003 D45 -1.57083 0.00000 0.00000 0.02782 0.02782 -1.54301 D46 0.53824 0.00000 0.00000 0.02691 0.02690 0.56515 D47 0.95424 0.00002 0.00000 0.01376 0.01376 0.96801 D48 2.95340 0.00002 0.00000 0.01473 0.01476 2.96815 D49 -1.22071 0.00002 0.00000 0.01382 0.01384 -1.20687 D50 -0.83640 -0.00001 0.00000 0.01045 0.01045 -0.82596 D51 1.16275 -0.00001 0.00000 0.01143 0.01144 1.17419 D52 -3.01136 -0.00001 0.00000 0.01051 0.01052 -3.00084 D53 0.00465 0.00001 0.00000 -0.01117 -0.01117 -0.00652 D54 1.77204 0.00003 0.00000 0.00505 0.00500 1.77704 D55 -1.91714 0.00023 0.00000 -0.01090 -0.01091 -1.92805 D56 -1.77308 0.00000 0.00000 0.00645 0.00649 -1.76658 D57 -0.00569 0.00002 0.00000 0.02267 0.02267 0.01698 D58 2.58832 0.00022 0.00000 0.00672 0.00676 2.59508 D59 1.92369 -0.00019 0.00000 -0.01371 -0.01372 1.90997 D60 -2.59211 -0.00017 0.00000 0.00251 0.00246 -2.58965 D61 0.00190 0.00004 0.00000 -0.01344 -0.01345 -0.01155 D62 2.16001 0.00014 0.00000 0.00546 0.00543 2.16544 D63 -2.46910 0.00000 0.00000 -0.00614 -0.00613 -2.47523 D64 0.18456 0.00017 0.00000 0.01230 0.01231 0.19686 D65 -2.16074 -0.00015 0.00000 0.00272 0.00274 -2.15800 D66 -0.18764 -0.00021 0.00000 0.00883 0.00882 -0.17882 D67 2.47351 -0.00002 0.00000 -0.00664 -0.00668 2.46683 D68 0.01411 -0.00001 0.00000 -0.03122 -0.03121 -0.01710 D69 2.18261 -0.00003 0.00000 -0.03250 -0.03252 2.15010 D70 -2.08161 -0.00002 0.00000 -0.03389 -0.03388 -2.11548 D71 -2.15283 0.00000 0.00000 -0.03190 -0.03189 -2.18472 D72 0.01567 -0.00002 0.00000 -0.03319 -0.03319 -0.01752 D73 2.03464 -0.00002 0.00000 -0.03457 -0.03455 2.00008 D74 2.11231 0.00000 0.00000 -0.03333 -0.03333 2.07898 D75 -2.00237 -0.00002 0.00000 -0.03462 -0.03464 -2.03701 D76 0.01660 -0.00002 0.00000 -0.03600 -0.03600 -0.01940 D77 -0.29916 -0.00030 0.00000 -0.00681 -0.00682 -0.30597 D78 1.77877 0.00041 0.00000 0.00059 0.00059 1.77936 D79 -2.37858 0.00022 0.00000 -0.00245 -0.00246 -2.38104 D80 0.30035 0.00032 0.00000 -0.00122 -0.00122 0.29913 D81 -1.77818 -0.00032 0.00000 -0.00806 -0.00806 -1.78625 D82 2.37912 -0.00013 0.00000 -0.00661 -0.00662 2.37250 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.053430 0.001800 NO RMS Displacement 0.011019 0.001200 NO Predicted change in Energy=-1.459419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789394 0.706959 1.530358 2 6 0 -1.115422 1.368563 0.361412 3 6 0 -1.100805 -1.364120 0.355330 4 6 0 -0.783410 -0.704447 1.529114 5 6 0 0.720777 0.693298 -0.869509 6 1 0 0.390136 1.353699 -1.659108 7 6 0 0.713223 -0.690084 -0.871280 8 1 0 0.386916 -1.338628 -1.673053 9 1 0 -0.962063 -2.442902 0.302422 10 1 0 -0.978939 2.447612 0.309145 11 6 0 -2.116103 -0.779157 -0.605152 12 1 0 -1.953659 -1.175855 -1.616285 13 1 0 -3.110835 -1.138430 -0.307768 14 6 0 -2.114713 0.778481 -0.611217 15 1 0 -1.933872 1.167784 -1.622286 16 1 0 -3.114747 1.141114 -0.335884 17 1 0 -0.325815 1.247582 2.351728 18 1 0 -0.315652 -1.243152 2.349277 19 8 0 1.781385 1.140181 -0.088011 20 8 0 1.781016 -1.147985 -0.100922 21 6 0 2.579858 -0.006157 0.172009 22 1 0 3.467993 -0.002806 -0.484719 23 1 0 2.879666 -0.010620 1.223603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382190 0.000000 3 C 2.401466 2.732729 0.000000 4 C 1.411419 2.402318 1.383358 0.000000 5 C 2.835519 2.311444 3.008548 3.157477 0.000000 6 H 3.461540 2.519806 3.696945 3.972145 1.081166 7 C 3.158710 3.016869 2.291199 2.828782 1.383403 8 H 3.978690 3.704719 2.515611 3.467812 2.210400 9 H 3.385154 3.815005 1.088953 2.135162 3.747148 10 H 2.134751 1.088901 3.813959 3.385562 2.712172 11 C 2.920462 2.558966 1.515103 2.517289 3.207163 12 H 3.847319 3.329863 2.156402 3.388989 3.347240 13 H 3.489020 3.273300 2.128581 2.996562 4.283928 14 C 2.519509 1.514195 2.559875 2.924459 2.848503 15 H 3.385462 2.155280 3.318961 3.841892 2.799816 16 H 3.013075 2.129614 3.287847 3.509907 3.898274 17 H 1.087118 2.144638 3.377455 2.167141 3.432048 18 H 2.167486 3.378209 2.146375 1.087046 3.896744 19 O 3.068502 2.940345 3.843839 3.549073 1.391162 20 O 3.564954 3.864727 2.925709 3.070835 2.259459 21 C 3.702094 3.947255 3.927461 3.693361 2.242806 22 H 4.763365 4.858424 4.840741 4.756286 2.860039 23 H 3.751136 4.313496 4.293019 3.740703 3.088272 6 7 8 9 10 6 H 0.000000 7 C 2.214070 0.000000 8 H 2.692365 1.081631 0.000000 9 H 4.482212 2.693795 2.634704 0.000000 10 H 2.635342 3.755256 4.486677 4.890547 0.000000 11 C 3.455594 2.843210 2.778223 2.218906 3.541343 12 H 3.448747 2.811275 2.346914 2.504018 4.217448 13 H 4.504845 3.891270 3.760099 2.586735 4.217257 14 C 2.775467 3.197113 3.444965 3.541277 2.218793 15 H 2.331723 3.320059 3.416245 4.205468 2.506049 16 H 3.752375 4.277066 4.494305 4.229262 2.585473 17 H 4.075616 3.901528 4.836871 4.268974 2.457395 18 H 4.827932 3.425851 4.084343 2.459037 4.268938 19 O 2.109386 2.259281 3.255978 4.529617 3.080016 20 O 3.258974 1.394025 2.109847 3.060062 4.551244 21 C 3.161816 2.245113 3.160495 4.301156 4.324907 22 H 3.562654 2.865404 3.562246 5.118502 5.139064 23 H 4.045881 3.089285 4.045742 4.639337 4.665616 11 12 13 14 15 11 C 0.000000 12 H 1.098248 0.000000 13 H 1.098639 1.747191 0.000000 14 C 1.557650 2.203526 2.181488 0.000000 15 H 2.204166 2.343730 2.903761 1.098418 0.000000 16 H 2.181109 2.890657 2.279722 1.098808 1.746427 17 H 4.006986 4.926261 4.530156 3.492743 4.287773 18 H 3.490783 4.291070 3.857966 4.011003 4.919814 19 O 4.375123 4.652977 5.401313 3.947676 4.019688 20 O 3.946874 4.030496 4.896231 4.375885 4.634406 21 C 4.822194 5.011882 5.822046 4.823701 4.997138 22 H 5.639092 5.661343 6.678469 5.638530 5.643092 23 H 5.375193 5.725711 6.285154 5.378946 5.714706 16 17 18 19 20 16 H 0.000000 17 H 3.874627 0.000000 18 H 4.552994 2.490756 0.000000 19 O 4.902402 3.225547 4.002277 0.000000 20 O 5.409591 4.024049 3.226228 2.288203 0.000000 21 C 5.831184 3.842651 3.828137 1.421007 1.420005 22 H 6.683051 4.899171 4.887327 2.075679 2.074760 23 H 6.300117 3.623651 3.605043 2.061770 2.062765 21 22 23 21 C 0.000000 22 H 1.104576 0.000000 23 H 1.093506 1.806808 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 -0.820761 0.716206 1.461946 2 6 0 -1.114759 1.367931 0.279039 3 6 0 -1.091976 -1.364661 0.294268 4 6 0 -0.810614 -0.695143 1.471664 5 6 0 0.758261 0.689165 -0.893074 6 1 0 0.448678 1.342539 -1.696928 7 6 0 0.754810 -0.694207 -0.884489 8 1 0 0.453741 -1.349813 -1.690382 9 1 0 -0.948604 -2.443369 0.253641 10 1 0 -0.979979 2.446978 0.222494 11 6 0 -2.080760 -0.790168 -0.699613 12 1 0 -1.887962 -1.193981 -1.702565 13 1 0 -3.082626 -1.150313 -0.428380 14 6 0 -2.083753 0.767376 -0.717541 15 1 0 -1.874868 1.149596 -1.725904 16 1 0 -3.092393 1.128931 -0.474020 17 1 0 -0.382731 1.264475 2.292221 18 1 0 -0.365213 -1.226162 2.309103 19 8 0 1.794497 1.145275 -0.084673 20 8 0 1.801197 -1.142913 -0.080100 21 6 0 2.588461 0.003452 0.207082 22 1 0 3.495217 0.004635 -0.423696 23 1 0 2.857723 0.007877 1.266909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534255 0.9985899 0.9270363 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1007248308 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004612 -0.000178 -0.001849 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490578265 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081571 -0.000038548 0.000194276 2 6 0.000236321 0.000119600 -0.000192636 3 6 -0.000220434 0.000080010 0.000199961 4 6 0.000074530 -0.000074107 -0.000176048 5 6 -0.000796803 -0.000034652 0.000129509 6 1 0.000057513 -0.000044641 -0.000097526 7 6 0.000457032 -0.000053141 -0.000454561 8 1 -0.000087780 -0.000029088 0.000074356 9 1 0.000071360 0.000015251 -0.000038454 10 1 -0.000097254 0.000019904 0.000063384 11 6 0.000202759 -0.000042391 -0.000012691 12 1 0.000006574 0.000001576 -0.000011666 13 1 -0.000017105 0.000001496 -0.000006916 14 6 -0.000168529 -0.000042951 -0.000014362 15 1 0.000000189 -0.000011949 0.000016673 16 1 0.000027017 0.000009678 0.000007952 17 1 -0.000016996 0.000005702 0.000001316 18 1 0.000060057 0.000011373 -0.000027983 19 8 0.000584700 -0.000028396 0.000024472 20 8 -0.000380891 0.000030349 0.000107161 21 6 0.000121676 0.000122686 0.000208130 22 1 -0.000060901 0.000047372 -0.000034611 23 1 0.000028535 -0.000065132 0.000040263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796803 RMS 0.000173576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495488 RMS 0.000063161 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00006 0.00081 0.00278 0.00421 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02370 0.02528 0.02836 0.03215 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05190 0.05473 0.07201 0.07202 0.07504 Eigenvalues --- 0.07546 0.07937 0.08525 0.09188 0.09435 Eigenvalues --- 0.09538 0.10067 0.10657 0.10958 0.11803 Eigenvalues --- 0.11868 0.12628 0.14564 0.18598 0.18976 Eigenvalues --- 0.23112 0.25511 0.25741 0.25892 0.28658 Eigenvalues --- 0.29145 0.29885 0.30412 0.31509 0.31908 Eigenvalues --- 0.31951 0.32733 0.33956 0.35266 0.35272 Eigenvalues --- 0.35972 0.36063 0.37220 0.38793 0.39077 Eigenvalues --- 0.41526 0.41575 0.43834 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D67 1 0.56220 0.56101 0.17550 -0.17474 0.15408 D63 R13 D3 D33 D20 1 -0.15383 -0.12385 -0.11816 0.11732 0.11218 RFO step: Lambda0=1.696108407D-09 Lambda=-2.29794552D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01577292 RMS(Int)= 0.00016569 Iteration 2 RMS(Cart)= 0.00019934 RMS(Int)= 0.00005194 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61196 0.00012 0.00000 0.00255 0.00252 2.61448 R2 2.66720 0.00002 0.00000 0.00013 0.00008 2.66727 R3 2.05436 0.00000 0.00000 -0.00025 -0.00025 2.05410 R4 4.36800 -0.00001 0.00000 -0.03073 -0.03074 4.33726 R5 2.05772 0.00000 0.00000 0.00031 0.00031 2.05803 R6 2.86141 0.00008 0.00000 0.00131 0.00134 2.86275 R7 2.61417 -0.00012 0.00000 -0.00264 -0.00266 2.61151 R8 4.32974 -0.00005 0.00000 0.02951 0.02950 4.35924 R9 2.05782 0.00000 0.00000 -0.00031 -0.00031 2.05751 R10 2.86313 -0.00008 0.00000 -0.00145 -0.00142 2.86171 R11 2.05422 0.00000 0.00000 0.00020 0.00020 2.05442 R12 2.04311 0.00003 0.00000 0.00081 0.00081 2.04392 R13 2.61425 -0.00003 0.00000 -0.00001 -0.00002 2.61424 R14 2.62892 0.00050 0.00000 0.00595 0.00596 2.63487 R15 2.04399 -0.00001 0.00000 -0.00077 -0.00077 2.04321 R16 2.63433 -0.00010 0.00000 -0.00329 -0.00328 2.63104 R17 2.07539 0.00001 0.00000 -0.00045 -0.00045 2.07494 R18 2.07613 0.00001 0.00000 0.00053 0.00053 2.07666 R19 2.94353 0.00003 0.00000 -0.00003 0.00004 2.94357 R20 2.07571 -0.00002 0.00000 0.00037 0.00037 2.07608 R21 2.07645 -0.00002 0.00000 -0.00053 -0.00053 2.07592 R22 2.68531 -0.00006 0.00000 -0.00228 -0.00229 2.68302 R23 2.68342 0.00014 0.00000 0.00226 0.00225 2.68567 R24 2.08735 -0.00003 0.00000 -0.00008 -0.00008 2.08727 R25 2.06643 0.00005 0.00000 0.00012 0.00012 2.06655 A1 2.07021 -0.00004 0.00000 -0.00133 -0.00139 2.06882 A2 2.09616 0.00001 0.00000 -0.00077 -0.00075 2.09541 A3 2.08996 0.00003 0.00000 0.00041 0.00042 2.09038 A4 1.69427 -0.00002 0.00000 0.00406 0.00411 1.69837 A5 2.07757 0.00000 0.00000 -0.00221 -0.00225 2.07533 A6 2.10874 -0.00003 0.00000 0.00209 0.00203 2.11077 A7 1.73591 0.00007 0.00000 0.00553 0.00555 1.74146 A8 1.63919 -0.00001 0.00000 -0.00169 -0.00176 1.63743 A9 2.02424 0.00002 0.00000 -0.00304 -0.00297 2.02127 A10 1.70350 0.00000 0.00000 -0.00532 -0.00528 1.69822 A11 2.07648 -0.00001 0.00000 0.00210 0.00206 2.07854 A12 2.10312 0.00004 0.00000 -0.00176 -0.00182 2.10130 A13 1.73610 -0.00004 0.00000 -0.00489 -0.00487 1.73123 A14 1.64847 -0.00001 0.00000 0.00183 0.00175 1.65022 A15 2.02312 0.00000 0.00000 0.00321 0.00328 2.02641 A16 2.06762 0.00005 0.00000 0.00136 0.00131 2.06893 A17 2.09062 -0.00003 0.00000 -0.00057 -0.00055 2.09006 A18 2.09739 -0.00002 0.00000 0.00044 0.00046 2.09785 A19 1.53832 0.00005 0.00000 0.00824 0.00833 1.54665 A20 1.86343 0.00003 0.00000 0.00822 0.00815 1.87159 A21 1.78507 0.00006 0.00000 0.00806 0.00809 1.79316 A22 2.22460 -0.00004 0.00000 -0.00588 -0.00607 2.21853 A23 2.03443 0.00007 0.00000 -0.00251 -0.00266 2.03178 A24 1.90298 -0.00009 0.00000 -0.00433 -0.00434 1.89864 A25 1.87320 -0.00001 0.00000 -0.00818 -0.00824 1.86496 A26 1.55239 -0.00002 0.00000 -0.00707 -0.00698 1.54541 A27 1.78644 -0.00012 0.00000 -0.01099 -0.01096 1.77548 A28 2.21703 0.00004 0.00000 0.00702 0.00684 2.22387 A29 1.90031 0.00003 0.00000 0.00361 0.00357 1.90388 A30 2.03059 0.00001 0.00000 0.00358 0.00342 2.03400 A31 1.92312 0.00000 0.00000 0.00260 0.00266 1.92578 A32 1.88482 -0.00001 0.00000 -0.00272 -0.00267 1.88215 A33 1.96921 0.00003 0.00000 0.00075 0.00057 1.96978 A34 1.83901 0.00001 0.00000 0.00035 0.00033 1.83934 A35 1.93638 -0.00001 0.00000 0.00001 0.00006 1.93643 A36 1.90591 -0.00002 0.00000 -0.00116 -0.00110 1.90480 A37 1.96902 -0.00003 0.00000 -0.00097 -0.00116 1.96787 A38 1.92249 0.00000 0.00000 -0.00259 -0.00253 1.91996 A39 1.88710 0.00000 0.00000 0.00280 0.00286 1.88996 A40 1.93708 0.00001 0.00000 -0.00007 -0.00002 1.93706 A41 1.90523 0.00002 0.00000 0.00136 0.00141 1.90664 A42 1.83746 0.00000 0.00000 -0.00035 -0.00038 1.83709 A43 1.84631 0.00002 0.00000 0.00156 0.00156 1.84787 A44 1.84731 0.00014 0.00000 -0.00149 -0.00149 1.84581 A45 1.87276 -0.00008 0.00000 -0.00068 -0.00070 1.87206 A46 1.91831 -0.00004 0.00000 -0.00084 -0.00083 1.91748 A47 1.91062 0.00008 0.00000 0.00324 0.00325 1.91387 A48 1.91824 -0.00001 0.00000 -0.00053 -0.00053 1.91771 A49 1.91324 0.00003 0.00000 -0.00199 -0.00198 1.91126 A50 1.92979 0.00002 0.00000 0.00076 0.00076 1.93055 D1 -1.15114 0.00006 0.00000 0.00446 0.00449 -1.14666 D2 -2.98323 -0.00001 0.00000 -0.00391 -0.00391 -2.98714 D3 0.57451 0.00002 0.00000 0.00545 0.00541 0.57992 D4 1.74300 0.00003 0.00000 -0.00313 -0.00310 1.73990 D5 -0.08909 -0.00004 0.00000 -0.01150 -0.01150 -0.10059 D6 -2.81453 -0.00001 0.00000 -0.00215 -0.00218 -2.81671 D7 0.00321 -0.00005 0.00000 -0.01983 -0.01983 -0.01663 D8 2.89527 -0.00004 0.00000 -0.01430 -0.01430 2.88098 D9 -2.89183 -0.00002 0.00000 -0.01210 -0.01210 -2.90393 D10 0.00023 -0.00001 0.00000 -0.00656 -0.00656 -0.00633 D11 -3.03431 -0.00003 0.00000 0.01178 0.01180 -3.02251 D12 1.00197 -0.00001 0.00000 0.01343 0.01350 1.01547 D13 -0.99580 0.00006 0.00000 0.01168 0.01167 -0.98414 D14 -0.92074 -0.00002 0.00000 0.01193 0.01196 -0.90878 D15 3.11554 0.00000 0.00000 0.01358 0.01366 3.12920 D16 1.11776 0.00006 0.00000 0.01183 0.01183 1.12959 D17 1.12418 0.00001 0.00000 0.00934 0.00942 1.13359 D18 -1.12273 0.00003 0.00000 0.01098 0.01112 -1.11161 D19 -3.12050 0.00009 0.00000 0.00923 0.00929 -3.11122 D20 -0.53630 -0.00001 0.00000 0.02269 0.02268 -0.51362 D21 -2.71150 0.00001 0.00000 0.02547 0.02548 -2.68601 D22 1.57245 0.00001 0.00000 0.02570 0.02569 1.59814 D23 1.22018 -0.00004 0.00000 0.02680 0.02680 1.24698 D24 -0.95501 -0.00003 0.00000 0.02959 0.02960 -0.92542 D25 -2.95425 -0.00003 0.00000 0.02982 0.02980 -2.92445 D26 3.00936 0.00003 0.00000 0.03162 0.03161 3.04098 D27 0.83417 0.00004 0.00000 0.03441 0.03441 0.86858 D28 -1.16507 0.00004 0.00000 0.03464 0.03462 -1.13045 D29 1.15317 0.00005 0.00000 0.00506 0.00503 1.15821 D30 -1.73789 0.00004 0.00000 -0.00035 -0.00038 -1.73828 D31 2.99080 -0.00001 0.00000 -0.00335 -0.00334 2.98746 D32 0.09973 -0.00002 0.00000 -0.00876 -0.00876 0.09097 D33 -0.58792 0.00005 0.00000 0.00661 0.00665 -0.58128 D34 2.80419 0.00004 0.00000 0.00120 0.00124 2.80543 D35 -0.99074 0.00000 0.00000 0.01300 0.01292 -0.97782 D36 3.04629 -0.00003 0.00000 0.01005 0.01004 3.05634 D37 1.00837 -0.00003 0.00000 0.00903 0.00904 1.01741 D38 -3.10572 0.00002 0.00000 0.01352 0.01343 -3.09230 D39 0.93131 -0.00001 0.00000 0.01057 0.01055 0.94186 D40 -1.10662 0.00000 0.00000 0.00955 0.00955 -1.09707 D41 1.13157 0.00003 0.00000 0.01065 0.01050 1.14207 D42 -1.11458 0.00000 0.00000 0.00770 0.00762 -1.10696 D43 3.13068 0.00001 0.00000 0.00667 0.00662 3.13730 D44 2.74003 -0.00002 0.00000 0.02420 0.02419 2.76422 D45 -1.54301 -0.00002 0.00000 0.02449 0.02450 -1.51852 D46 0.56515 -0.00003 0.00000 0.02165 0.02165 0.58679 D47 0.96801 -0.00002 0.00000 0.02969 0.02968 0.99769 D48 2.96815 -0.00002 0.00000 0.02998 0.02999 2.99814 D49 -1.20687 -0.00003 0.00000 0.02714 0.02714 -1.17973 D50 -0.82596 0.00004 0.00000 0.03366 0.03365 -0.79231 D51 1.17419 0.00003 0.00000 0.03394 0.03396 1.20814 D52 -3.00084 0.00002 0.00000 0.03110 0.03111 -2.96973 D53 -0.00652 -0.00002 0.00000 -0.01551 -0.01550 -0.02203 D54 1.77704 -0.00004 0.00000 -0.02847 -0.02856 1.74848 D55 -1.92805 0.00011 0.00000 -0.00059 -0.00060 -1.92864 D56 -1.76658 -0.00009 0.00000 -0.03076 -0.03067 -1.79725 D57 0.01698 -0.00011 0.00000 -0.04372 -0.04372 -0.02674 D58 2.59508 0.00004 0.00000 -0.01585 -0.01576 2.57932 D59 1.90997 0.00003 0.00000 -0.00428 -0.00427 1.90570 D60 -2.58965 0.00001 0.00000 -0.01724 -0.01733 -2.60698 D61 -0.01155 0.00016 0.00000 0.01063 0.01063 -0.00092 D62 2.16544 -0.00011 0.00000 0.00565 0.00561 2.17105 D63 -2.47523 0.00000 0.00000 0.01863 0.01865 -2.45658 D64 0.19686 -0.00014 0.00000 -0.00569 -0.00567 0.19119 D65 -2.15800 -0.00004 0.00000 0.00234 0.00237 -2.15562 D66 -0.17882 -0.00010 0.00000 -0.01060 -0.01062 -0.18944 D67 2.46683 0.00004 0.00000 0.01517 0.01515 2.48199 D68 -0.01710 0.00003 0.00000 -0.03312 -0.03312 -0.05022 D69 2.15010 0.00001 0.00000 -0.03731 -0.03733 2.11277 D70 -2.11548 0.00003 0.00000 -0.03697 -0.03696 -2.15244 D71 -2.18472 0.00001 0.00000 -0.03713 -0.03711 -2.22183 D72 -0.01752 -0.00001 0.00000 -0.04132 -0.04132 -0.05884 D73 2.00008 0.00001 0.00000 -0.04097 -0.04094 1.95914 D74 2.07898 0.00002 0.00000 -0.03687 -0.03688 2.04210 D75 -2.03701 0.00000 0.00000 -0.04106 -0.04109 -2.07810 D76 -0.01940 0.00002 0.00000 -0.04072 -0.04072 -0.06012 D77 -0.30597 0.00010 0.00000 -0.00100 -0.00100 -0.30698 D78 1.77936 0.00002 0.00000 -0.00252 -0.00252 1.77684 D79 -2.38104 0.00008 0.00000 -0.00002 -0.00001 -2.38105 D80 0.29913 0.00002 0.00000 0.00696 0.00696 0.30609 D81 -1.78625 0.00012 0.00000 0.00867 0.00867 -1.77758 D82 2.37250 0.00008 0.00000 0.00934 0.00934 2.38184 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.072320 0.001800 NO RMS Displacement 0.015772 0.001200 NO Predicted change in Energy=-1.195031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794451 0.704865 1.530937 2 6 0 -1.115022 1.364859 0.357999 3 6 0 -1.101718 -1.367819 0.358133 4 6 0 -0.777720 -0.706490 1.527516 5 6 0 0.716726 0.705898 -0.857862 6 1 0 0.399423 1.372813 -1.648044 7 6 0 0.716311 -0.677275 -0.882550 8 1 0 0.378775 -1.319958 -1.683843 9 1 0 -0.952765 -2.444819 0.300346 10 1 0 -0.989317 2.445612 0.310800 11 6 0 -2.125152 -0.784674 -0.593594 12 1 0 -1.988198 -1.198201 -1.601495 13 1 0 -3.118370 -1.126513 -0.270656 14 6 0 -2.105732 0.772596 -0.623150 15 1 0 -1.899448 1.144347 -1.636165 16 1 0 -3.106166 1.151932 -0.374154 17 1 0 -0.336545 1.248047 2.353621 18 1 0 -0.301673 -1.242361 2.344904 19 8 0 1.781577 1.140555 -0.069650 20 8 0 1.778149 -1.146603 -0.113980 21 6 0 2.579431 -0.008488 0.173130 22 1 0 3.465120 0.003354 -0.486725 23 1 0 2.882304 -0.030746 1.223686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383525 0.000000 3 C 2.401229 2.732710 0.000000 4 C 1.411459 2.402505 1.381951 0.000000 5 C 2.826662 2.295179 3.014247 3.149324 0.000000 6 H 3.460840 2.513527 3.713386 3.974085 1.081593 7 C 3.165065 3.010491 2.306811 2.835737 1.383394 8 H 3.976327 3.689009 2.522661 3.467946 2.213718 9 H 3.385252 3.813567 1.088787 2.135035 3.749089 10 H 2.134692 1.089063 3.815381 3.385399 2.702398 11 C 2.916011 2.558589 1.514351 2.514119 3.219924 12 H 3.854714 3.342353 2.157489 3.390833 3.390457 13 H 3.464143 3.258150 2.126144 2.981356 4.290746 14 C 2.522725 1.514904 2.559753 2.928597 2.832986 15 H 3.383001 2.154214 3.305234 3.833112 2.764482 16 H 3.028740 2.132144 3.302000 3.534366 3.879101 17 H 1.086984 2.145269 3.377901 2.167326 3.423000 18 H 2.167270 3.377413 2.145476 1.087152 3.884657 19 O 3.063923 2.936577 3.845560 3.537304 1.394315 20 O 3.570988 3.860135 2.926681 3.069312 2.260916 21 C 3.706156 3.945788 3.928468 3.686737 2.245654 22 H 4.765188 4.852315 4.842511 4.750025 2.860941 23 H 3.762187 4.321544 4.290615 3.734262 3.092768 6 7 8 9 10 6 H 0.000000 7 C 2.211167 0.000000 8 H 2.693088 1.081222 0.000000 9 H 4.494324 2.703566 2.641082 0.000000 10 H 2.629937 3.753089 4.475466 4.890579 0.000000 11 C 3.484264 2.858136 2.782952 2.220294 3.541581 12 H 3.508990 2.846509 2.371532 2.498635 4.234620 13 H 4.529757 3.909093 3.776843 2.598811 4.198933 14 C 2.772448 3.183291 3.417108 3.540330 2.217573 15 H 2.310227 3.275430 3.356393 4.186693 2.512429 16 H 3.736407 4.267997 4.468819 4.246023 2.573678 17 H 4.070693 3.910010 4.838124 4.270003 2.456297 18 H 4.824345 3.431046 4.086543 2.459683 4.267503 19 O 2.110835 2.258342 3.260000 4.524205 3.086385 20 O 3.256024 1.392289 2.110158 3.052036 4.554483 21 C 3.158655 2.243424 3.164046 4.292819 4.333304 22 H 3.552827 2.859350 3.565076 5.111823 5.142245 23 H 4.047408 3.089621 4.047647 4.624722 4.685633 11 12 13 14 15 11 C 0.000000 12 H 1.098010 0.000000 13 H 1.098920 1.747444 0.000000 14 C 1.557671 2.203409 2.180895 0.000000 15 H 2.204317 2.344485 2.916708 1.098613 0.000000 16 H 2.181968 2.877385 2.280827 1.098528 1.746109 17 H 4.002142 4.935081 4.501546 3.495318 4.286235 18 H 3.488455 4.291897 3.845563 4.015473 4.908988 19 O 4.386748 4.693350 5.402729 3.943721 4.000492 20 O 3.949276 4.049781 4.899066 4.362007 4.592409 21 C 4.829433 5.042612 5.823389 4.816109 4.966179 22 H 5.646552 5.694306 6.683234 5.625366 5.603719 23 H 5.380104 5.750337 6.280274 5.379281 5.694273 16 17 18 19 20 16 H 0.000000 17 H 3.888547 0.000000 18 H 4.581604 2.490667 0.000000 19 O 4.897233 3.220285 3.980991 0.000000 20 O 5.404395 4.036748 3.221947 2.287590 0.000000 21 C 5.828560 3.851797 3.813110 1.419793 1.421193 22 H 6.671859 4.906066 4.874285 2.074005 2.075382 23 H 6.309801 3.643220 3.586481 2.063071 2.062436 21 22 23 21 C 0.000000 22 H 1.104533 0.000000 23 H 1.093570 1.807303 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 -0.822259 0.716253 1.462681 2 6 0 -1.109660 1.367318 0.276234 3 6 0 -1.096468 -1.365278 0.297374 4 6 0 -0.805492 -0.695085 1.470388 5 6 0 0.755565 0.699520 -0.882572 6 1 0 0.460657 1.360395 -1.686385 7 6 0 0.755793 -0.683801 -0.896818 8 1 0 0.440924 -1.332572 -1.702419 9 1 0 -0.945987 -2.442658 0.251936 10 1 0 -0.982635 2.447707 0.224433 11 6 0 -2.092682 -0.789512 -0.687161 12 1 0 -1.927425 -1.210611 -1.687657 13 1 0 -3.094610 -1.129078 -0.389739 14 6 0 -2.072379 0.767493 -0.727916 15 1 0 -1.837646 1.131623 -1.737500 16 1 0 -3.079412 1.148523 -0.510052 17 1 0 -0.387674 1.265709 2.293804 18 1 0 -0.352665 -1.224687 2.304875 19 8 0 1.797822 1.140300 -0.068000 20 8 0 1.795557 -1.147128 -0.095140 21 6 0 2.588481 -0.006739 0.205812 22 1 0 3.492395 0.000277 -0.428920 23 1 0 2.861659 -0.021014 1.264616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538987 0.9990658 0.9274743 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1620747362 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001097 -0.000242 0.001113 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490552337 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036645 0.000104444 -0.000435490 2 6 -0.000148073 -0.000027437 0.000388800 3 6 0.000081545 -0.000113416 -0.000378586 4 6 0.000095488 0.000117032 0.000416931 5 6 0.001199187 -0.000004912 -0.000110085 6 1 -0.000174663 0.000052229 0.000138173 7 6 -0.000731153 -0.000035948 0.000440421 8 1 0.000202788 0.000050751 -0.000117579 9 1 -0.000146303 -0.000039703 0.000078417 10 1 0.000164489 -0.000038005 -0.000084606 11 6 -0.000221853 0.000062965 0.000033513 12 1 0.000131809 0.000024743 -0.000022060 13 1 -0.000007366 -0.000002994 -0.000135441 14 6 0.000188605 -0.000104010 -0.000030480 15 1 -0.000129705 -0.000000091 -0.000008630 16 1 -0.000025514 -0.000052184 0.000152983 17 1 -0.000021205 0.000024271 0.000035698 18 1 -0.000012919 0.000021981 -0.000015017 19 8 -0.000708612 0.000167154 -0.000080132 20 8 0.000454788 0.000114369 -0.000086142 21 6 -0.000164673 -0.000335949 -0.000206890 22 1 0.000058958 -0.000116138 0.000049426 23 1 -0.000048975 0.000130849 -0.000023224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199187 RMS 0.000248513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592464 RMS 0.000086903 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 -0.00006 0.00072 0.00326 0.00470 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02301 Eigenvalues --- 0.02375 0.02529 0.02836 0.03216 0.03518 Eigenvalues --- 0.03612 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05190 0.05473 0.07201 0.07202 0.07504 Eigenvalues --- 0.07546 0.07937 0.08525 0.09187 0.09447 Eigenvalues --- 0.09540 0.10066 0.10657 0.10962 0.11802 Eigenvalues --- 0.11867 0.12630 0.14564 0.18592 0.18975 Eigenvalues --- 0.23105 0.25509 0.25733 0.25887 0.28656 Eigenvalues --- 0.29156 0.29885 0.30412 0.31509 0.31908 Eigenvalues --- 0.31948 0.32734 0.33957 0.35266 0.35272 Eigenvalues --- 0.35973 0.36063 0.37226 0.38793 0.39078 Eigenvalues --- 0.41544 0.41571 0.43833 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56198 0.56111 -0.17555 0.17490 -0.15369 D67 R13 D3 D33 D20 1 0.15352 -0.12383 -0.11837 0.11716 0.11257 RFO step: Lambda0=3.939626024D-08 Lambda=-1.30737162D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08841827 RMS(Int)= 0.01025875 Iteration 2 RMS(Cart)= 0.00977042 RMS(Int)= 0.00141481 Iteration 3 RMS(Cart)= 0.00010986 RMS(Int)= 0.00141082 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61448 -0.00031 0.00000 0.00482 0.00522 2.61970 R2 2.66727 0.00001 0.00000 0.00005 0.00100 2.66827 R3 2.05410 0.00003 0.00000 -0.00020 -0.00020 2.05390 R4 4.33726 0.00006 0.00000 -0.09031 -0.09053 4.24673 R5 2.05803 -0.00001 0.00000 -0.00021 -0.00021 2.05782 R6 2.86275 0.00001 0.00000 0.00207 0.00192 2.86468 R7 2.61151 0.00033 0.00000 -0.00489 -0.00439 2.60712 R8 4.35924 0.00002 0.00000 0.10715 0.10706 4.46630 R9 2.05751 0.00001 0.00000 0.00020 0.00020 2.05771 R10 2.86171 0.00005 0.00000 -0.00238 -0.00256 2.85915 R11 2.05442 -0.00003 0.00000 0.00078 0.00078 2.05520 R12 2.04392 -0.00002 0.00000 0.00109 0.00109 2.04501 R13 2.61424 0.00004 0.00000 -0.00093 -0.00221 2.61203 R14 2.63487 -0.00059 0.00000 0.01045 0.00977 2.64464 R15 2.04321 -0.00001 0.00000 -0.00207 -0.00207 2.04114 R16 2.63104 0.00009 0.00000 -0.01780 -0.01765 2.61340 R17 2.07494 0.00003 0.00000 0.00187 0.00187 2.07681 R18 2.07666 -0.00003 0.00000 0.00024 0.00024 2.07690 R19 2.94357 -0.00011 0.00000 0.00113 0.00070 2.94427 R20 2.07608 -0.00002 0.00000 -0.00174 -0.00174 2.07434 R21 2.07592 0.00004 0.00000 -0.00032 -0.00032 2.07560 R22 2.68302 0.00017 0.00000 -0.00663 -0.00630 2.67672 R23 2.68567 -0.00027 0.00000 0.01129 0.01222 2.69789 R24 2.08727 0.00002 0.00000 -0.00220 -0.00220 2.08506 R25 2.06655 -0.00004 0.00000 0.00193 0.00193 2.06848 A1 2.06882 0.00010 0.00000 -0.00803 -0.00950 2.05932 A2 2.09541 -0.00005 0.00000 0.00690 0.00760 2.10301 A3 2.09038 -0.00004 0.00000 0.00179 0.00255 2.09293 A4 1.69837 0.00002 0.00000 0.03504 0.03583 1.73420 A5 2.07533 0.00000 0.00000 0.00012 0.00024 2.07556 A6 2.11077 -0.00001 0.00000 -0.02545 -0.02855 2.08222 A7 1.74146 -0.00007 0.00000 -0.01909 -0.01851 1.72295 A8 1.63743 0.00002 0.00000 0.03869 0.03802 1.67545 A9 2.02127 0.00002 0.00000 0.00217 0.00336 2.02463 A10 1.69822 -0.00005 0.00000 -0.02390 -0.02301 1.67521 A11 2.07854 0.00002 0.00000 0.00057 0.00077 2.07931 A12 2.10130 -0.00002 0.00000 0.02643 0.02337 2.12468 A13 1.73123 0.00006 0.00000 0.01568 0.01620 1.74743 A14 1.65022 0.00004 0.00000 -0.04424 -0.04508 1.60513 A15 2.02641 -0.00001 0.00000 -0.00493 -0.00369 2.02272 A16 2.06893 -0.00011 0.00000 0.00879 0.00741 2.07634 A17 2.09006 0.00004 0.00000 -0.00131 -0.00059 2.08948 A18 2.09785 0.00006 0.00000 -0.00688 -0.00621 2.09164 A19 1.54665 -0.00003 0.00000 0.04214 0.04333 1.58998 A20 1.87159 -0.00006 0.00000 0.02678 0.02423 1.89582 A21 1.79316 -0.00011 0.00000 -0.01049 -0.00835 1.78481 A22 2.21853 0.00001 0.00000 -0.01690 -0.01795 2.20058 A23 2.03178 -0.00006 0.00000 -0.01748 -0.01734 2.01443 A24 1.89864 0.00015 0.00000 -0.00065 -0.00205 1.89659 A25 1.86496 0.00004 0.00000 -0.02556 -0.02854 1.83642 A26 1.54541 0.00004 0.00000 -0.04943 -0.04801 1.49741 A27 1.77548 0.00009 0.00000 0.03588 0.03810 1.81358 A28 2.22387 -0.00003 0.00000 0.01379 0.01237 2.23624 A29 1.90388 -0.00006 0.00000 0.00874 0.00824 1.91212 A30 2.03400 0.00001 0.00000 0.00136 0.00195 2.03596 A31 1.92578 0.00001 0.00000 -0.00853 -0.00631 1.91947 A32 1.88215 0.00006 0.00000 0.01109 0.01327 1.89542 A33 1.96978 -0.00007 0.00000 0.00229 -0.00479 1.96498 A34 1.83934 -0.00001 0.00000 -0.00700 -0.00807 1.83127 A35 1.93643 0.00003 0.00000 0.00207 0.00387 1.94031 A36 1.90480 0.00000 0.00000 -0.00015 0.00224 1.90705 A37 1.96787 0.00011 0.00000 0.00357 -0.00383 1.96404 A38 1.91996 0.00000 0.00000 0.00684 0.00936 1.92932 A39 1.88996 -0.00005 0.00000 -0.01347 -0.01141 1.87855 A40 1.93706 -0.00006 0.00000 -0.00263 -0.00060 1.93647 A41 1.90664 -0.00004 0.00000 -0.00122 0.00109 1.90774 A42 1.83709 0.00003 0.00000 0.00669 0.00559 1.84268 A43 1.84787 -0.00009 0.00000 0.01721 0.01236 1.86023 A44 1.84581 -0.00012 0.00000 0.01096 0.00812 1.85393 A45 1.87206 0.00011 0.00000 0.00814 0.00603 1.87809 A46 1.91748 0.00009 0.00000 -0.00273 -0.00210 1.91537 A47 1.91387 -0.00015 0.00000 0.00931 0.00973 1.92359 A48 1.91771 -0.00006 0.00000 -0.00085 -0.00012 1.91759 A49 1.91126 0.00002 0.00000 -0.00932 -0.00905 1.90221 A50 1.93055 -0.00002 0.00000 -0.00418 -0.00423 1.92632 D1 -1.14666 -0.00006 0.00000 -0.02178 -0.02074 -1.16739 D2 -2.98714 0.00002 0.00000 -0.02066 -0.02090 -3.00805 D3 0.57992 -0.00002 0.00000 0.04042 0.03909 0.61901 D4 1.73990 -0.00002 0.00000 -0.01869 -0.01756 1.72234 D5 -0.10059 0.00005 0.00000 -0.01757 -0.01772 -0.11831 D6 -2.81671 0.00001 0.00000 0.04352 0.04227 -2.77444 D7 -0.01663 0.00002 0.00000 0.02897 0.02891 0.01229 D8 2.88098 0.00002 0.00000 0.03079 0.03087 2.91185 D9 -2.90393 -0.00001 0.00000 0.02511 0.02498 -2.87895 D10 -0.00633 -0.00002 0.00000 0.02692 0.02694 0.02061 D11 -3.02251 0.00003 0.00000 -0.09056 -0.09039 -3.11290 D12 1.01547 0.00004 0.00000 -0.09423 -0.09508 0.92039 D13 -0.98414 -0.00006 0.00000 -0.09930 -0.09847 -1.08261 D14 -0.90878 0.00001 0.00000 -0.08552 -0.08514 -0.99392 D15 3.12920 0.00003 0.00000 -0.08918 -0.08982 3.03938 D16 1.12959 -0.00007 0.00000 -0.09425 -0.09322 1.03638 D17 1.13359 0.00003 0.00000 -0.07759 -0.07637 1.05722 D18 -1.11161 0.00004 0.00000 -0.08126 -0.08105 -1.19267 D19 -3.11122 -0.00006 0.00000 -0.08633 -0.08445 3.08752 D20 -0.51362 -0.00003 0.00000 -0.17654 -0.17619 -0.68981 D21 -2.68601 -0.00003 0.00000 -0.18090 -0.17971 -2.86573 D22 1.59814 -0.00004 0.00000 -0.18506 -0.18495 1.41319 D23 1.24698 0.00000 0.00000 -0.11573 -0.11690 1.13008 D24 -0.92542 0.00000 0.00000 -0.12009 -0.12042 -1.04584 D25 -2.92445 -0.00001 0.00000 -0.12425 -0.12566 -3.05010 D26 3.04098 -0.00006 0.00000 -0.11704 -0.11746 2.92351 D27 0.86858 -0.00007 0.00000 -0.12140 -0.12099 0.74759 D28 -1.13045 -0.00008 0.00000 -0.12555 -0.12622 -1.25667 D29 1.15821 -0.00001 0.00000 -0.02713 -0.02803 1.13017 D30 -1.73828 -0.00001 0.00000 -0.02977 -0.03081 -1.76908 D31 2.98746 0.00003 0.00000 -0.02307 -0.02275 2.96470 D32 0.09097 0.00003 0.00000 -0.02571 -0.02552 0.06545 D33 -0.58128 -0.00002 0.00000 0.03382 0.03506 -0.54622 D34 2.80543 -0.00002 0.00000 0.03118 0.03229 2.83771 D35 -0.97782 0.00001 0.00000 -0.08979 -0.08873 -1.06656 D36 3.05634 0.00002 0.00000 -0.08086 -0.08126 2.97508 D37 1.01741 0.00000 0.00000 -0.07414 -0.07447 0.94293 D38 -3.09230 -0.00001 0.00000 -0.08790 -0.08721 3.10367 D39 0.94186 0.00000 0.00000 -0.07897 -0.07974 0.86213 D40 -1.09707 -0.00002 0.00000 -0.07225 -0.07295 -1.17002 D41 1.14207 -0.00001 0.00000 -0.07566 -0.07594 1.06613 D42 -1.10696 0.00000 0.00000 -0.06673 -0.06846 -1.17542 D43 3.13730 -0.00003 0.00000 -0.06001 -0.06168 3.07562 D44 2.76422 -0.00004 0.00000 -0.17358 -0.17460 2.58962 D45 -1.51852 -0.00002 0.00000 -0.18022 -0.18019 -1.69871 D46 0.58679 -0.00003 0.00000 -0.17143 -0.17133 0.41546 D47 0.99769 0.00000 0.00000 -0.12354 -0.12323 0.87446 D48 2.99814 0.00002 0.00000 -0.13017 -0.12883 2.86932 D49 -1.17973 0.00002 0.00000 -0.12139 -0.11996 -1.29970 D50 -0.79231 -0.00008 0.00000 -0.11732 -0.11777 -0.91008 D51 1.20814 -0.00006 0.00000 -0.12395 -0.12336 1.08478 D52 -2.96973 -0.00007 0.00000 -0.11517 -0.11450 -3.08423 D53 -0.02203 0.00003 0.00000 0.10688 0.10662 0.08459 D54 1.74848 0.00010 0.00000 0.02544 0.02409 1.77258 D55 -1.92864 -0.00006 0.00000 0.07395 0.07306 -1.85558 D56 -1.79725 0.00012 0.00000 0.03598 0.03700 -1.76025 D57 -0.02674 0.00019 0.00000 -0.04547 -0.04552 -0.07227 D58 2.57932 0.00002 0.00000 0.00305 0.00344 2.58276 D59 1.90570 -0.00006 0.00000 0.10733 0.10769 2.01339 D60 -2.60698 0.00002 0.00000 0.02588 0.02517 -2.58181 D61 -0.00092 -0.00015 0.00000 0.07440 0.07413 0.07322 D62 2.17105 0.00005 0.00000 -0.10631 -0.10869 2.06236 D63 -2.45658 -0.00006 0.00000 -0.06805 -0.06810 -2.52468 D64 0.19119 0.00011 0.00000 -0.13133 -0.13127 0.05993 D65 -2.15562 0.00003 0.00000 0.02420 0.02609 -2.12954 D66 -0.18944 0.00010 0.00000 0.01534 0.01507 -0.17437 D67 2.48199 -0.00006 0.00000 0.06191 0.06107 2.54306 D68 -0.05022 0.00001 0.00000 0.22442 0.22409 0.17387 D69 2.11277 0.00005 0.00000 0.23407 0.23309 2.34586 D70 -2.15244 0.00003 0.00000 0.23997 0.24019 -1.91225 D71 -2.22183 0.00004 0.00000 0.23236 0.23303 -1.98880 D72 -0.05884 0.00008 0.00000 0.24201 0.24203 0.18319 D73 1.95914 0.00006 0.00000 0.24791 0.24913 2.20827 D74 2.04210 0.00004 0.00000 0.23977 0.23929 2.28139 D75 -2.07810 0.00008 0.00000 0.24942 0.24829 -1.82981 D76 -0.06012 0.00006 0.00000 0.25532 0.25539 0.19526 D77 -0.30698 -0.00009 0.00000 0.14153 0.14104 -0.16593 D78 1.77684 -0.00004 0.00000 0.14378 0.14328 1.92012 D79 -2.38105 -0.00009 0.00000 0.14284 0.14295 -2.23810 D80 0.30609 -0.00003 0.00000 -0.09708 -0.09683 0.20926 D81 -1.77758 -0.00017 0.00000 -0.09812 -0.09780 -1.87538 D82 2.38184 -0.00013 0.00000 -0.08640 -0.08674 2.29510 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.425583 0.001800 NO RMS Displacement 0.092743 0.001200 NO Predicted change in Energy=-1.456583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737056 0.686604 1.524926 2 6 0 -1.040434 1.348447 0.345214 3 6 0 -1.161779 -1.379572 0.369773 4 6 0 -0.809605 -0.723503 1.531203 5 6 0 0.685513 0.656215 -0.916596 6 1 0 0.341306 1.252486 -1.751509 7 6 0 0.740696 -0.724120 -0.869964 8 1 0 0.401361 -1.430588 -1.613221 9 1 0 -1.058572 -2.462440 0.320411 10 1 0 -0.869000 2.422114 0.284641 11 6 0 -2.099645 -0.758444 -0.642042 12 1 0 -1.836596 -1.095744 -1.654383 13 1 0 -3.112008 -1.149102 -0.467656 14 6 0 -2.127056 0.797009 -0.556554 15 1 0 -2.062900 1.246234 -1.556059 16 1 0 -3.094055 1.121290 -0.148945 17 1 0 -0.234024 1.207113 2.335686 18 1 0 -0.377761 -1.281900 2.358546 19 8 0 1.786294 1.172181 -0.223335 20 8 0 1.804721 -1.118431 -0.079443 21 6 0 2.565000 0.061044 0.183297 22 1 0 3.506820 0.035805 -0.390947 23 1 0 2.774320 0.118232 1.256164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386288 0.000000 3 C 2.404964 2.730827 0.000000 4 C 1.411986 2.398505 1.379628 0.000000 5 C 2.825890 2.247275 3.035072 3.182879 0.000000 6 H 3.495441 2.512899 3.699571 4.000665 1.082172 7 C 3.147918 2.990756 2.363467 2.858152 1.382225 8 H 3.953032 3.692869 2.525525 3.442936 2.218282 9 H 3.386843 3.811011 1.088895 2.133519 3.781273 10 H 2.137220 1.088953 3.813893 3.384132 2.641567 11 C 2.939483 2.556481 1.512997 2.527532 3.135881 12 H 3.807066 3.256736 2.152473 3.367674 3.158278 13 H 3.602859 3.345134 2.134899 3.078576 4.228697 14 C 2.505363 1.515921 2.554867 2.899373 2.839013 15 H 3.400516 2.161185 3.378713 3.870632 2.882847 16 H 2.923395 2.124418 3.202665 3.383027 3.884677 17 H 1.086878 2.152267 3.378829 2.169277 3.424379 18 H 2.167723 3.378071 2.139963 1.087563 3.951379 19 O 3.107973 2.888722 3.943901 3.662064 1.399483 20 O 3.506107 3.789556 3.011663 3.095940 2.258942 21 C 3.618683 3.831812 3.999878 3.717569 2.257535 22 H 4.701553 4.789832 4.937389 4.785680 2.936152 23 H 3.567218 4.110427 4.303718 3.691704 3.061605 6 7 8 9 10 6 H 0.000000 7 C 2.200819 0.000000 8 H 2.687306 1.080127 0.000000 9 H 4.478078 2.770580 2.633450 0.000000 10 H 2.641737 3.717932 4.478729 4.888362 0.000000 11 C 3.351566 2.849678 2.765864 2.216698 3.534003 12 H 3.204196 2.719531 2.263243 2.524478 4.131752 13 H 4.397871 3.896894 3.706119 2.561738 4.283762 14 C 2.779961 3.261297 3.531519 3.540443 2.220648 15 H 2.412145 3.494734 3.638850 4.275988 2.489230 16 H 3.793037 4.316332 4.568821 4.148084 2.613620 17 H 4.127738 3.867290 4.791142 4.266947 2.467024 18 H 4.881876 3.461985 4.050194 2.451770 4.273420 19 O 2.104699 2.259948 3.259483 4.647515 2.978415 20 O 3.249405 1.382951 2.102221 3.188211 4.451606 21 C 3.179280 2.248094 3.183358 4.417810 4.168606 22 H 3.654028 2.908331 3.645289 5.252625 5.029780 23 H 4.031400 3.060328 4.032759 4.714506 4.418768 11 12 13 14 15 11 C 0.000000 12 H 1.099000 0.000000 13 H 1.099046 1.742941 0.000000 14 C 1.558042 2.207286 2.182975 0.000000 15 H 2.203523 2.354940 2.832469 1.097693 0.000000 16 H 2.182978 2.960200 2.292722 1.098358 1.748960 17 H 4.026266 4.877708 4.657603 3.480921 4.300232 18 H 3.498916 4.273927 3.934610 3.984934 4.955329 19 O 4.359261 4.507407 5.425994 3.945390 4.074056 20 O 3.961084 3.967384 4.932126 4.399479 4.767654 21 C 4.807458 4.908082 5.840942 4.806705 5.084042 22 H 5.668010 5.606136 6.724490 5.687479 5.817594 23 H 5.303516 5.586194 6.263110 5.269741 5.707861 16 17 18 19 20 16 H 0.000000 17 H 3.789530 0.000000 18 H 4.409204 2.493264 0.000000 19 O 4.881182 3.260597 4.167944 0.000000 20 O 5.386946 3.923963 3.276239 2.295201 0.000000 21 C 5.767097 3.712248 3.898082 1.416460 1.427661 22 H 6.693908 4.774977 4.938221 2.068733 2.080009 23 H 6.117049 3.376561 3.620943 2.067830 2.062355 21 22 23 21 C 0.000000 22 H 1.103367 0.000000 23 H 1.094591 1.804529 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 -0.770052 0.600513 1.510553 2 6 0 -1.015088 1.345031 0.367117 3 6 0 -1.191367 -1.375321 0.205783 4 6 0 -0.870743 -0.804990 1.420400 5 6 0 0.743599 0.698854 -0.873739 6 1 0 0.443337 1.356216 -1.679229 7 6 0 0.769574 -0.682450 -0.916987 8 1 0 0.444851 -1.330817 -1.717518 9 1 0 -1.107855 -2.454640 0.088357 10 1 0 -0.820207 2.416265 0.384391 11 6 0 -2.077508 -0.668295 -0.796230 12 1 0 -1.782832 -0.944145 -1.818420 13 1 0 -3.103328 -1.046881 -0.685468 14 6 0 -2.077297 0.878406 -0.608582 15 1 0 -1.966218 1.390779 -1.572980 16 1 0 -3.052497 1.196701 -0.216074 17 1 0 -0.288040 1.055282 2.372036 18 1 0 -0.481886 -1.426028 2.224076 19 8 0 1.827193 1.143474 -0.107783 20 8 0 1.794686 -1.151483 -0.115920 21 6 0 2.567651 -0.009073 0.252376 22 1 0 3.529975 -0.017538 -0.287328 23 1 0 2.737048 -0.027174 1.333629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9463461 0.9973430 0.9276436 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8104646855 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 -0.032237 0.001404 0.009424 Ang= -3.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490186398 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123543 -0.000118152 -0.001341994 2 6 -0.000383042 0.000469724 0.001291357 3 6 0.000343651 -0.000980081 -0.001287203 4 6 0.000426008 0.000740778 0.001488781 5 6 0.003125841 0.000863565 -0.000983309 6 1 -0.000324204 0.000195965 0.000349701 7 6 -0.002805031 -0.000942402 0.000100700 8 1 0.000168865 0.000052929 -0.000176639 9 1 -0.000212826 -0.000098498 0.000282365 10 1 0.000179462 -0.000047074 0.000001679 11 6 -0.000863322 0.000819231 -0.000199391 12 1 -0.000115640 0.000118727 -0.000202747 13 1 -0.000038733 0.000423203 0.000276438 14 6 0.000632533 -0.001074600 -0.000496600 15 1 0.000191102 -0.000352199 -0.000113932 16 1 -0.000220855 -0.000238240 0.000086591 17 1 0.000070218 0.000020176 0.000057998 18 1 0.000064548 0.000087416 -0.000099067 19 8 -0.002984916 0.000759132 0.000537146 20 8 0.001968771 0.001482872 0.000355528 21 6 0.000474509 -0.002100175 0.000077985 22 1 0.000095326 -0.000499634 0.000003619 23 1 0.000084194 0.000417338 -0.000009007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125841 RMS 0.000894856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583627 RMS 0.000335483 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00062 0.00084 0.00327 0.00472 Eigenvalues --- 0.01344 0.01442 0.01500 0.01602 0.02300 Eigenvalues --- 0.02377 0.02528 0.02835 0.03214 0.03523 Eigenvalues --- 0.03611 0.04077 0.04362 0.04642 0.05182 Eigenvalues --- 0.05185 0.05468 0.07192 0.07201 0.07503 Eigenvalues --- 0.07547 0.07939 0.08522 0.09171 0.09494 Eigenvalues --- 0.09539 0.10085 0.10657 0.10967 0.11799 Eigenvalues --- 0.11867 0.12652 0.14549 0.18534 0.18966 Eigenvalues --- 0.23300 0.25496 0.25823 0.25954 0.28622 Eigenvalues --- 0.29521 0.29891 0.30409 0.31506 0.31904 Eigenvalues --- 0.32013 0.32734 0.33956 0.35267 0.35273 Eigenvalues --- 0.35973 0.36063 0.37353 0.38794 0.39094 Eigenvalues --- 0.41537 0.41625 0.43824 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56393 -0.55908 0.17631 -0.17339 0.15535 D67 R13 D33 D3 D54 1 -0.15138 0.12402 -0.11877 0.11654 0.11531 RFO step: Lambda0=2.458085309D-08 Lambda=-5.67690002D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04184216 RMS(Int)= 0.00110472 Iteration 2 RMS(Cart)= 0.00142845 RMS(Int)= 0.00036818 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00036818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61970 -0.00082 0.00000 -0.00583 -0.00571 2.61400 R2 2.66827 -0.00029 0.00000 -0.00170 -0.00139 2.66688 R3 2.05390 0.00009 0.00000 0.00043 0.00043 2.05434 R4 4.24673 -0.00018 0.00000 0.07591 0.07585 4.32258 R5 2.05782 -0.00002 0.00000 -0.00022 -0.00022 2.05760 R6 2.86468 0.00044 0.00000 -0.00152 -0.00159 2.86309 R7 2.60712 0.00124 0.00000 0.00578 0.00597 2.61309 R8 4.46630 -0.00012 0.00000 -0.08831 -0.08833 4.37798 R9 2.05771 0.00007 0.00000 0.00021 0.00021 2.05792 R10 2.85915 0.00065 0.00000 0.00350 0.00344 2.86259 R11 2.05520 -0.00009 0.00000 -0.00080 -0.00080 2.05439 R12 2.04501 -0.00006 0.00000 -0.00130 -0.00130 2.04371 R13 2.61203 0.00051 0.00000 0.00285 0.00269 2.61472 R14 2.64464 -0.00124 0.00000 -0.01116 -0.01136 2.63328 R15 2.04114 0.00003 0.00000 0.00179 0.00179 2.04294 R16 2.61340 0.00117 0.00000 0.01561 0.01579 2.62918 R17 2.07681 0.00012 0.00000 -0.00045 -0.00045 2.07636 R18 2.07690 -0.00007 0.00000 -0.00071 -0.00071 2.07619 R19 2.94427 -0.00094 0.00000 -0.00203 -0.00221 2.94206 R20 2.07434 -0.00003 0.00000 0.00049 0.00049 2.07482 R21 2.07560 0.00016 0.00000 0.00088 0.00088 2.07648 R22 2.67672 0.00158 0.00000 0.00928 0.00916 2.68588 R23 2.69789 -0.00116 0.00000 -0.01344 -0.01327 2.68461 R24 2.08506 0.00009 0.00000 0.00164 0.00164 2.08670 R25 2.06848 0.00003 0.00000 -0.00129 -0.00129 2.06719 A1 2.05932 0.00040 0.00000 0.00783 0.00759 2.06691 A2 2.10301 -0.00020 0.00000 -0.00423 -0.00412 2.09889 A3 2.09293 -0.00017 0.00000 -0.00259 -0.00247 2.09046 A4 1.73420 -0.00007 0.00000 -0.02622 -0.02611 1.70809 A5 2.07556 -0.00007 0.00000 0.00167 0.00160 2.07717 A6 2.08222 -0.00007 0.00000 0.01504 0.01418 2.09640 A7 1.72295 -0.00012 0.00000 0.00598 0.00611 1.72905 A8 1.67545 -0.00001 0.00000 -0.01809 -0.01803 1.65742 A9 2.02463 0.00024 0.00000 0.00162 0.00165 2.02628 A10 1.67521 -0.00033 0.00000 0.01459 0.01474 1.68995 A11 2.07931 -0.00001 0.00000 -0.00251 -0.00255 2.07676 A12 2.12468 -0.00021 0.00000 -0.01014 -0.01088 2.11380 A13 1.74743 0.00024 0.00000 -0.00346 -0.00334 1.74409 A14 1.60513 0.00016 0.00000 0.02410 0.02400 1.62914 A15 2.02272 0.00020 0.00000 -0.00015 -0.00012 2.02259 A16 2.07634 -0.00025 0.00000 -0.00502 -0.00521 2.07113 A17 2.08948 0.00009 0.00000 0.00068 0.00077 2.09025 A18 2.09164 0.00016 0.00000 0.00281 0.00289 2.09453 A19 1.58998 -0.00005 0.00000 -0.03289 -0.03242 1.55756 A20 1.89582 -0.00019 0.00000 -0.02119 -0.02161 1.87421 A21 1.78481 -0.00049 0.00000 -0.00813 -0.00757 1.77724 A22 2.20058 0.00005 0.00000 0.01757 0.01675 2.21732 A23 2.01443 0.00001 0.00000 0.01458 0.01405 2.02848 A24 1.89659 0.00036 0.00000 0.00734 0.00633 1.90293 A25 1.83642 0.00015 0.00000 0.02599 0.02534 1.86176 A26 1.49741 0.00006 0.00000 0.03356 0.03394 1.53135 A27 1.81358 0.00022 0.00000 -0.01489 -0.01420 1.79938 A28 2.23624 0.00007 0.00000 -0.00913 -0.01005 2.22619 A29 1.91212 -0.00054 0.00000 -0.01002 -0.01041 1.90171 A30 2.03596 0.00030 0.00000 -0.00376 -0.00389 2.03206 A31 1.91947 0.00014 0.00000 0.00041 0.00079 1.92026 A32 1.89542 0.00022 0.00000 -0.00476 -0.00437 1.89105 A33 1.96498 -0.00018 0.00000 0.00445 0.00322 1.96820 A34 1.83127 0.00007 0.00000 0.00540 0.00521 1.83648 A35 1.94031 -0.00007 0.00000 -0.00347 -0.00315 1.93716 A36 1.90705 -0.00017 0.00000 -0.00209 -0.00166 1.90539 A37 1.96404 0.00050 0.00000 0.00643 0.00516 1.96920 A38 1.92932 0.00005 0.00000 -0.00269 -0.00225 1.92707 A39 1.87855 -0.00012 0.00000 0.00219 0.00254 1.88109 A40 1.93647 -0.00030 0.00000 -0.00081 -0.00049 1.93598 A41 1.90774 -0.00036 0.00000 -0.00427 -0.00384 1.90389 A42 1.84268 0.00021 0.00000 -0.00132 -0.00152 1.84115 A43 1.86023 0.00007 0.00000 -0.00719 -0.00900 1.85124 A44 1.85393 0.00033 0.00000 -0.00054 -0.00150 1.85243 A45 1.87809 -0.00022 0.00000 -0.00288 -0.00390 1.87419 A46 1.91537 0.00048 0.00000 0.00234 0.00256 1.91793 A47 1.92359 -0.00027 0.00000 -0.01093 -0.01064 1.91295 A48 1.91759 -0.00022 0.00000 -0.00055 -0.00031 1.91728 A49 1.90221 0.00029 0.00000 0.00963 0.00987 1.91209 A50 1.92632 -0.00006 0.00000 0.00231 0.00228 1.92860 D1 -1.16739 -0.00023 0.00000 0.00601 0.00622 -1.16117 D2 -3.00805 -0.00002 0.00000 0.01460 0.01456 -2.99349 D3 0.61901 -0.00030 0.00000 -0.02703 -0.02728 0.59173 D4 1.72234 -0.00012 0.00000 0.01016 0.01038 1.73272 D5 -0.11831 0.00009 0.00000 0.01875 0.01872 -0.09960 D6 -2.77444 -0.00019 0.00000 -0.02288 -0.02311 -2.79756 D7 0.01229 -0.00001 0.00000 0.00008 0.00008 0.01237 D8 2.91185 0.00003 0.00000 -0.00658 -0.00656 2.90529 D9 -2.87895 -0.00012 0.00000 -0.00378 -0.00380 -2.88276 D10 0.02061 -0.00008 0.00000 -0.01045 -0.01044 0.01017 D11 -3.11290 0.00018 0.00000 0.04311 0.04323 -3.06967 D12 0.92039 0.00020 0.00000 0.04489 0.04442 0.96481 D13 -1.08261 0.00011 0.00000 0.04882 0.04908 -1.03353 D14 -0.99392 0.00004 0.00000 0.03923 0.03939 -0.95453 D15 3.03938 0.00007 0.00000 0.04101 0.04058 3.07996 D16 1.03638 -0.00002 0.00000 0.04493 0.04523 1.08161 D17 1.05722 0.00027 0.00000 0.03796 0.03817 1.09539 D18 -1.19267 0.00030 0.00000 0.03974 0.03936 -1.15331 D19 3.08752 0.00020 0.00000 0.04366 0.04401 3.13153 D20 -0.68981 0.00024 0.00000 0.07957 0.07964 -0.61017 D21 -2.86573 0.00023 0.00000 0.07791 0.07816 -2.78757 D22 1.41319 0.00001 0.00000 0.07967 0.07973 1.49293 D23 1.13008 0.00014 0.00000 0.04160 0.04129 1.17137 D24 -1.04584 0.00013 0.00000 0.03994 0.03981 -1.00603 D25 -3.05010 -0.00009 0.00000 0.04170 0.04138 -3.00872 D26 2.92351 0.00005 0.00000 0.03925 0.03912 2.96263 D27 0.74759 0.00004 0.00000 0.03759 0.03765 0.78524 D28 -1.25667 -0.00017 0.00000 0.03935 0.03922 -1.21745 D29 1.13017 0.00004 0.00000 0.01273 0.01255 1.14272 D30 -1.76908 0.00001 0.00000 0.01970 0.01950 -1.74958 D31 2.96470 0.00012 0.00000 0.01686 0.01689 2.98159 D32 0.06545 0.00009 0.00000 0.02383 0.02384 0.08929 D33 -0.54622 0.00010 0.00000 -0.02342 -0.02318 -0.56939 D34 2.83771 0.00007 0.00000 -0.01644 -0.01622 2.82149 D35 -1.06656 0.00016 0.00000 0.03883 0.03937 -1.02718 D36 2.97508 0.00005 0.00000 0.03549 0.03513 3.01021 D37 0.94293 -0.00029 0.00000 0.03192 0.03180 0.97473 D38 3.10367 0.00021 0.00000 0.03827 0.03878 -3.14073 D39 0.86213 0.00009 0.00000 0.03493 0.03454 0.89667 D40 -1.17002 -0.00024 0.00000 0.03136 0.03121 -1.13881 D41 1.06613 -0.00006 0.00000 0.03364 0.03406 1.10019 D42 -1.17542 -0.00017 0.00000 0.03029 0.02982 -1.14560 D43 3.07562 -0.00051 0.00000 0.02672 0.02648 3.10210 D44 2.58962 -0.00015 0.00000 0.07395 0.07372 2.66334 D45 -1.69871 0.00014 0.00000 0.07797 0.07793 -1.62078 D46 0.41546 -0.00004 0.00000 0.07493 0.07490 0.49036 D47 0.87446 0.00017 0.00000 0.04278 0.04286 0.91732 D48 2.86932 0.00045 0.00000 0.04680 0.04707 2.91638 D49 -1.29970 0.00028 0.00000 0.04375 0.04403 -1.25567 D50 -0.91008 -0.00021 0.00000 0.03452 0.03445 -0.87563 D51 1.08478 0.00008 0.00000 0.03854 0.03865 1.12343 D52 -3.08423 -0.00010 0.00000 0.03550 0.03562 -3.04862 D53 0.08459 0.00000 0.00000 -0.04813 -0.04821 0.03638 D54 1.77258 0.00023 0.00000 0.01430 0.01384 1.78642 D55 -1.85558 -0.00010 0.00000 -0.03942 -0.03959 -1.89518 D56 -1.76025 0.00020 0.00000 0.00477 0.00514 -1.75511 D57 -0.07227 0.00043 0.00000 0.06720 0.06719 -0.00508 D58 2.58276 0.00011 0.00000 0.01348 0.01375 2.59651 D59 2.01339 -0.00048 0.00000 -0.06432 -0.06440 1.94899 D60 -2.58181 -0.00026 0.00000 -0.00190 -0.00235 -2.58416 D61 0.07322 -0.00058 0.00000 -0.05561 -0.05579 0.01743 D62 2.06236 0.00019 0.00000 0.06611 0.06552 2.12788 D63 -2.52468 -0.00011 0.00000 0.02850 0.02837 -2.49631 D64 0.05993 0.00049 0.00000 0.09092 0.09094 0.15086 D65 -2.12954 0.00023 0.00000 -0.02224 -0.02190 -2.15144 D66 -0.17437 0.00029 0.00000 -0.00398 -0.00417 -0.17854 D67 2.54306 -0.00003 0.00000 -0.05222 -0.05258 2.49048 D68 0.17387 -0.00021 0.00000 -0.09585 -0.09592 0.07795 D69 2.34586 -0.00001 0.00000 -0.09520 -0.09539 2.25047 D70 -1.91225 -0.00014 0.00000 -0.09982 -0.09980 -2.01205 D71 -1.98880 -0.00022 0.00000 -0.09707 -0.09695 -2.08575 D72 0.18319 -0.00001 0.00000 -0.09642 -0.09642 0.08677 D73 2.20827 -0.00014 0.00000 -0.10104 -0.10083 2.10744 D74 2.28139 -0.00017 0.00000 -0.10041 -0.10050 2.18089 D75 -1.82981 0.00004 0.00000 -0.09976 -0.09997 -1.92978 D76 0.19526 -0.00010 0.00000 -0.10438 -0.10438 0.09089 D77 -0.16593 -0.00035 0.00000 -0.09365 -0.09362 -0.25956 D78 1.92012 -0.00048 0.00000 -0.09469 -0.09486 1.82526 D79 -2.23810 -0.00041 0.00000 -0.09738 -0.09725 -2.33535 D80 0.20926 0.00000 0.00000 0.06104 0.06098 0.27024 D81 -1.87538 -0.00032 0.00000 0.06025 0.06039 -1.81499 D82 2.29510 -0.00029 0.00000 0.05170 0.05149 2.34659 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.170861 0.001800 NO RMS Displacement 0.041718 0.001200 NO Predicted change in Energy=-3.592676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763559 0.699431 1.525492 2 6 0 -1.082934 1.362012 0.353991 3 6 0 -1.127644 -1.370708 0.360158 4 6 0 -0.794562 -0.711476 1.529161 5 6 0 0.707577 0.674663 -0.892552 6 1 0 0.368765 1.307173 -1.701718 7 6 0 0.722981 -0.708649 -0.866253 8 1 0 0.397098 -1.386096 -1.643166 9 1 0 -1.008070 -2.452039 0.311573 10 1 0 -0.928565 2.438346 0.297112 11 6 0 -2.107190 -0.768677 -0.626104 12 1 0 -1.891936 -1.133012 -1.640107 13 1 0 -3.111482 -1.146961 -0.390784 14 6 0 -2.124346 0.787548 -0.584585 15 1 0 -2.005580 1.207996 -1.591865 16 1 0 -3.110793 1.126897 -0.239361 17 1 0 -0.279254 1.230889 2.340847 18 1 0 -0.342229 -1.259070 2.352208 19 8 0 1.779141 1.155314 -0.142559 20 8 0 1.790035 -1.133994 -0.081267 21 6 0 2.573943 0.021796 0.179208 22 1 0 3.481647 0.008756 -0.449471 23 1 0 2.842496 0.050793 1.239245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383267 0.000000 3 C 2.403338 2.733092 0.000000 4 C 1.411253 2.400737 1.382786 0.000000 5 C 2.830510 2.287411 3.020076 3.168990 0.000000 6 H 3.473671 2.517216 3.696163 3.983322 1.081487 7 C 3.148481 3.006321 2.316726 2.835658 1.383648 8 H 3.966981 3.705567 2.517614 3.455260 2.215073 9 H 3.386022 3.815021 1.089006 2.134869 3.764256 10 H 2.135409 1.088834 3.814773 3.384861 2.683810 11 C 2.930879 2.559203 1.514815 2.524169 3.174450 12 H 3.827806 3.294853 2.154461 3.380263 3.253305 13 H 3.548806 3.311290 2.132976 3.040387 4.260903 14 C 2.512356 1.515082 2.558129 2.912615 2.850855 15 H 3.393990 2.159016 3.351250 3.858982 2.852141 16 H 2.967649 2.125925 3.245047 3.445607 3.900144 17 H 1.087108 2.147252 3.378047 2.167294 3.426090 18 H 2.167188 3.378104 2.144202 1.087138 3.920443 19 O 3.074987 2.912175 3.883672 3.592145 1.393472 20 O 3.530434 3.830594 2.960362 3.074434 2.258570 21 C 3.662047 3.898651 3.958984 3.702282 2.249050 22 H 4.732788 4.828277 4.878933 4.766517 2.887078 23 H 3.675091 4.232253 4.307606 3.727371 3.080851 6 7 8 9 10 6 H 0.000000 7 C 2.210658 0.000000 8 H 2.694055 1.081077 0.000000 9 H 4.481148 2.724558 2.632818 0.000000 10 H 2.637790 3.739599 4.488699 4.891052 0.000000 11 C 3.405356 2.840975 2.772558 2.218334 3.539277 12 H 3.327021 2.759841 2.302984 2.515970 4.175584 13 H 4.455720 3.888610 3.733065 2.573105 4.253558 14 C 2.780935 3.228810 3.493280 3.541764 2.220904 15 H 2.378953 3.412490 3.536214 4.244285 2.498391 16 H 3.778665 4.296515 4.537742 4.187332 2.601888 17 H 4.094885 3.879662 4.814398 4.267679 2.460978 18 H 4.850302 3.434549 4.065187 2.455751 4.270608 19 O 2.107890 2.261320 3.258931 4.581242 3.028391 20 O 3.256557 1.391304 2.107928 3.117846 4.505060 21 C 3.170629 2.247800 3.168890 4.355250 4.256898 22 H 3.597784 2.880732 3.589563 5.176124 5.090213 23 H 4.043154 3.082567 4.043873 4.685253 4.561679 11 12 13 14 15 11 C 0.000000 12 H 1.098761 0.000000 13 H 1.098671 1.745937 0.000000 14 C 1.556874 2.203791 2.180441 0.000000 15 H 2.202329 2.344261 2.865560 1.097950 0.000000 16 H 2.179447 2.924875 2.278895 1.098824 1.748524 17 H 4.017762 4.902731 4.597553 3.486986 4.294991 18 H 3.496557 4.284397 3.899402 3.998667 4.940532 19 O 4.363385 4.577761 5.411126 3.945612 4.053071 20 O 3.952046 3.998362 4.911297 4.389537 4.708877 21 C 4.815224 4.958585 5.832233 4.821170 5.051318 22 H 5.645414 5.621089 6.693913 5.661443 5.731746 23 H 5.352611 5.666295 6.288200 5.342161 5.732202 16 17 18 19 20 16 H 0.000000 17 H 3.832219 0.000000 18 H 4.480403 2.490781 0.000000 19 O 4.890975 3.226454 4.068577 0.000000 20 O 5.399513 3.967526 3.237900 2.290154 0.000000 21 C 5.806262 3.778270 3.855723 1.421305 1.420637 22 H 6.689892 4.839820 4.907016 2.075408 2.074367 23 H 6.227834 3.514466 3.618964 2.063993 2.062800 21 22 23 21 C 0.000000 22 H 1.104234 0.000000 23 H 1.093909 1.806112 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 -0.791904 0.670127 1.481269 2 6 0 -1.071522 1.360800 0.315844 3 6 0 -1.132963 -1.371015 0.259200 4 6 0 -0.831557 -0.740270 1.452268 5 6 0 0.751832 0.689359 -0.891134 6 1 0 0.441598 1.342021 -1.695746 7 6 0 0.758043 -0.694268 -0.895498 8 1 0 0.451812 -1.352013 -1.696947 9 1 0 -1.018525 -2.451775 0.189946 10 1 0 -0.908974 2.437069 0.287879 11 6 0 -2.078428 -0.740556 -0.742440 12 1 0 -1.834682 -1.083636 -1.757408 13 1 0 -3.091680 -1.117215 -0.546159 14 6 0 -2.087404 0.814437 -0.666472 15 1 0 -1.935547 1.256427 -1.659989 16 1 0 -3.081807 1.152647 -0.343686 17 1 0 -0.329379 1.179998 2.322640 18 1 0 -0.407763 -1.309114 2.276092 19 8 0 1.803012 1.145936 -0.098466 20 8 0 1.798161 -1.144191 -0.088372 21 6 0 2.580786 0.000194 0.221612 22 1 0 3.507074 -0.004945 -0.379470 23 1 0 2.817183 0.003740 1.289667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512585 0.9989988 0.9277807 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0624691023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.020160 -0.001401 -0.006394 Ang= 2.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490531426 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000075287 0.000150167 0.000025774 2 6 -0.000123240 -0.000054261 0.000028590 3 6 0.000071041 0.000229581 0.000142863 4 6 -0.000163114 -0.000271334 -0.000201044 5 6 0.000020649 -0.000384516 -0.000056731 6 1 0.000034372 -0.000018202 -0.000031239 7 6 0.000399718 0.000425692 0.000073130 8 1 0.000017792 0.000115812 -0.000072712 9 1 0.000047825 0.000023420 -0.000023807 10 1 -0.000067147 0.000005328 -0.000016694 11 6 0.000163273 -0.000230745 -0.000015681 12 1 -0.000129344 -0.000092401 0.000030290 13 1 0.000030936 -0.000030122 0.000095243 14 6 -0.000081769 0.000150343 0.000191326 15 1 0.000123443 0.000001535 0.000024634 16 1 0.000009295 0.000131632 -0.000177828 17 1 -0.000012482 0.000004779 -0.000009062 18 1 0.000028231 -0.000007579 -0.000007129 19 8 0.000159316 -0.000341656 0.000230244 20 8 -0.000566211 -0.000356159 0.000124942 21 6 -0.000065279 0.000512216 -0.000332209 22 1 0.000017403 0.000078122 -0.000013124 23 1 0.000010004 -0.000041653 -0.000009778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566211 RMS 0.000173919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427417 RMS 0.000077464 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 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00054 0.00062 0.00329 0.00478 Eigenvalues --- 0.01345 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02380 0.02529 0.02837 0.03216 0.03525 Eigenvalues --- 0.03617 0.04079 0.04363 0.04647 0.05188 Eigenvalues --- 0.05189 0.05476 0.07199 0.07202 0.07504 Eigenvalues --- 0.07548 0.07938 0.08525 0.09186 0.09480 Eigenvalues --- 0.09541 0.10074 0.10657 0.10966 0.11803 Eigenvalues --- 0.11869 0.12646 0.14565 0.18591 0.18981 Eigenvalues --- 0.23183 0.25512 0.25820 0.25879 0.28655 Eigenvalues --- 0.29311 0.29887 0.30412 0.31509 0.31908 Eigenvalues --- 0.31978 0.32734 0.33958 0.35267 0.35273 Eigenvalues --- 0.35974 0.36063 0.37280 0.38794 0.39085 Eigenvalues --- 0.41554 0.41596 0.43833 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56392 0.55878 -0.17571 0.17528 -0.15334 D67 R13 D3 D33 D20 1 0.15137 -0.12390 -0.11782 0.11772 0.11349 RFO step: Lambda0=4.424924058D-07 Lambda=-1.41261373D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03820150 RMS(Int)= 0.00112207 Iteration 2 RMS(Cart)= 0.00146519 RMS(Int)= 0.00031862 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00031862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 -0.00001 0.00000 -0.00068 -0.00069 2.61331 R2 2.66688 0.00014 0.00000 0.00057 0.00056 2.66744 R3 2.05434 -0.00001 0.00000 -0.00025 -0.00025 2.05408 R4 4.32258 0.00009 0.00000 0.01209 0.01204 4.33462 R5 2.05760 0.00000 0.00000 0.00020 0.00020 2.05780 R6 2.86309 -0.00012 0.00000 -0.00086 -0.00079 2.86230 R7 2.61309 -0.00025 0.00000 -0.00099 -0.00099 2.61210 R8 4.37798 0.00001 0.00000 -0.02477 -0.02480 4.35317 R9 2.05792 -0.00002 0.00000 -0.00018 -0.00018 2.05774 R10 2.86259 -0.00015 0.00000 -0.00112 -0.00107 2.86152 R11 2.05439 0.00001 0.00000 -0.00020 -0.00020 2.05419 R12 2.04371 0.00000 0.00000 0.00028 0.00028 2.04399 R13 2.61472 -0.00036 0.00000 -0.00083 -0.00100 2.61372 R14 2.63328 -0.00003 0.00000 0.00137 0.00131 2.63459 R15 2.04294 -0.00003 0.00000 0.00078 0.00078 2.04372 R16 2.62918 -0.00028 0.00000 0.00203 0.00208 2.63126 R17 2.07636 -0.00002 0.00000 -0.00087 -0.00087 2.07549 R18 2.07619 0.00000 0.00000 0.00020 0.00020 2.07638 R19 2.94206 0.00019 0.00000 0.00201 0.00216 2.94422 R20 2.07482 -0.00001 0.00000 0.00065 0.00065 2.07547 R21 2.07648 -0.00002 0.00000 -0.00034 -0.00034 2.07613 R22 2.68588 -0.00043 0.00000 -0.00657 -0.00658 2.67930 R23 2.68461 0.00025 0.00000 0.00173 0.00178 2.68640 R24 2.08670 0.00002 0.00000 0.00182 0.00182 2.08852 R25 2.06719 -0.00001 0.00000 -0.00187 -0.00187 2.06531 A1 2.06691 -0.00005 0.00000 0.00138 0.00126 2.06817 A2 2.09889 0.00002 0.00000 -0.00184 -0.00179 2.09710 A3 2.09046 0.00003 0.00000 -0.00014 -0.00008 2.09038 A4 1.70809 -0.00005 0.00000 -0.00938 -0.00922 1.69887 A5 2.07717 0.00001 0.00000 -0.00033 -0.00035 2.07682 A6 2.09640 0.00004 0.00000 0.00917 0.00888 2.10528 A7 1.72905 0.00002 0.00000 0.00629 0.00635 1.73541 A8 1.65742 0.00002 0.00000 -0.00973 -0.00992 1.64750 A9 2.02628 -0.00005 0.00000 -0.00318 -0.00296 2.02332 A10 1.68995 0.00000 0.00000 0.00417 0.00431 1.69426 A11 2.07676 0.00000 0.00000 0.00019 0.00016 2.07692 A12 2.11380 0.00006 0.00000 -0.00583 -0.00612 2.10768 A13 1.74409 -0.00001 0.00000 -0.00674 -0.00668 1.73742 A14 1.62914 0.00001 0.00000 0.01456 0.01438 1.64351 A15 2.02259 -0.00006 0.00000 0.00078 0.00102 2.02361 A16 2.07113 0.00000 0.00000 -0.00155 -0.00164 2.06949 A17 2.09025 0.00000 0.00000 -0.00047 -0.00043 2.08982 A18 2.09453 -0.00001 0.00000 0.00182 0.00186 2.09640 A19 1.55756 0.00001 0.00000 -0.00720 -0.00714 1.55042 A20 1.87421 0.00003 0.00000 -0.00307 -0.00331 1.87090 A21 1.77724 -0.00004 0.00000 0.00222 0.00274 1.77999 A22 2.21732 -0.00002 0.00000 0.00229 0.00236 2.21969 A23 2.02848 0.00001 0.00000 0.00700 0.00726 2.03574 A24 1.90293 0.00001 0.00000 -0.00403 -0.00454 1.89838 A25 1.86176 0.00003 0.00000 0.00494 0.00471 1.86646 A26 1.53135 0.00005 0.00000 0.01434 0.01447 1.54582 A27 1.79938 -0.00016 0.00000 -0.02064 -0.02024 1.77915 A28 2.22619 -0.00008 0.00000 -0.00612 -0.00614 2.22005 A29 1.90171 0.00014 0.00000 -0.00019 -0.00062 1.90109 A30 2.03206 -0.00003 0.00000 0.00567 0.00604 2.03810 A31 1.92026 -0.00003 0.00000 0.00178 0.00202 1.92228 A32 1.89105 -0.00003 0.00000 -0.00493 -0.00471 1.88633 A33 1.96820 0.00000 0.00000 0.00149 0.00075 1.96895 A34 1.83648 -0.00002 0.00000 0.00125 0.00114 1.83762 A35 1.93716 0.00003 0.00000 -0.00003 0.00018 1.93733 A36 1.90539 0.00004 0.00000 0.00026 0.00049 1.90588 A37 1.96920 -0.00007 0.00000 0.00051 -0.00021 1.96899 A38 1.92707 -0.00002 0.00000 -0.00520 -0.00497 1.92210 A39 1.88109 0.00001 0.00000 0.00477 0.00497 1.88607 A40 1.93598 0.00003 0.00000 0.00002 0.00022 1.93620 A41 1.90389 0.00009 0.00000 0.00286 0.00307 1.90696 A42 1.84115 -0.00004 0.00000 -0.00290 -0.00300 1.83815 A43 1.85124 -0.00002 0.00000 -0.00960 -0.01172 1.83952 A44 1.85243 -0.00018 0.00000 -0.01398 -0.01576 1.83668 A45 1.87419 0.00003 0.00000 -0.00416 -0.00570 1.86849 A46 1.91793 -0.00004 0.00000 0.00121 0.00157 1.91950 A47 1.91295 -0.00001 0.00000 0.00035 0.00074 1.91369 A48 1.91728 0.00009 0.00000 0.00197 0.00239 1.91967 A49 1.91209 -0.00007 0.00000 -0.00270 -0.00237 1.90972 A50 1.92860 -0.00001 0.00000 0.00311 0.00309 1.93168 D1 -1.16117 0.00002 0.00000 0.00651 0.00668 -1.15449 D2 -2.99349 0.00002 0.00000 0.00491 0.00491 -2.98858 D3 0.59173 0.00002 0.00000 -0.00850 -0.00864 0.58310 D4 1.73272 0.00001 0.00000 0.00378 0.00394 1.73666 D5 -0.09960 0.00001 0.00000 0.00219 0.00217 -0.09742 D6 -2.79756 0.00001 0.00000 -0.01123 -0.01138 -2.80894 D7 0.01237 0.00000 0.00000 -0.01257 -0.01258 -0.00021 D8 2.90529 -0.00002 0.00000 -0.01322 -0.01324 2.89205 D9 -2.88276 0.00002 0.00000 -0.00960 -0.00960 -2.89236 D10 0.01017 0.00000 0.00000 -0.01025 -0.01026 -0.00009 D11 -3.06967 0.00002 0.00000 0.02757 0.02757 -3.04210 D12 0.96481 0.00002 0.00000 0.02865 0.02855 0.99337 D13 -1.03353 0.00002 0.00000 0.03331 0.03363 -0.99990 D14 -0.95453 0.00002 0.00000 0.02632 0.02632 -0.92821 D15 3.07996 0.00003 0.00000 0.02740 0.02730 3.10726 D16 1.08161 0.00003 0.00000 0.03206 0.03239 1.11399 D17 1.09539 -0.00002 0.00000 0.02200 0.02216 1.11755 D18 -1.15331 -0.00001 0.00000 0.02308 0.02314 -1.13017 D19 3.13153 -0.00002 0.00000 0.02774 0.02822 -3.12343 D20 -0.61017 0.00001 0.00000 0.05303 0.05305 -0.55712 D21 -2.78757 0.00004 0.00000 0.05663 0.05673 -2.73083 D22 1.49293 0.00009 0.00000 0.06015 0.06015 1.55308 D23 1.17137 -0.00003 0.00000 0.03800 0.03791 1.20928 D24 -1.00603 0.00000 0.00000 0.04161 0.04160 -0.96443 D25 -3.00872 0.00005 0.00000 0.04512 0.04501 -2.96371 D26 2.96263 -0.00001 0.00000 0.03941 0.03938 3.00201 D27 0.78524 0.00002 0.00000 0.04301 0.04306 0.82830 D28 -1.21745 0.00007 0.00000 0.04653 0.04647 -1.17098 D29 1.14272 0.00000 0.00000 0.00949 0.00934 1.15206 D30 -1.74958 0.00002 0.00000 0.01048 0.01033 -1.73924 D31 2.98159 -0.00001 0.00000 0.00414 0.00414 2.98573 D32 0.08929 0.00001 0.00000 0.00513 0.00514 0.09443 D33 -0.56939 -0.00003 0.00000 -0.00919 -0.00908 -0.57848 D34 2.82149 -0.00001 0.00000 -0.00821 -0.00809 2.81341 D35 -1.02718 -0.00003 0.00000 0.02570 0.02580 -1.00139 D36 3.01021 0.00003 0.00000 0.02621 0.02617 3.03638 D37 0.97473 0.00007 0.00000 0.01842 0.01814 0.99288 D38 -3.14073 -0.00002 0.00000 0.02601 0.02609 -3.11464 D39 0.89667 0.00004 0.00000 0.02652 0.02646 0.92313 D40 -1.13881 0.00007 0.00000 0.01873 0.01844 -1.12037 D41 1.10019 0.00003 0.00000 0.02296 0.02287 1.12306 D42 -1.14560 0.00010 0.00000 0.02347 0.02324 -1.12236 D43 3.10210 0.00013 0.00000 0.01568 0.01522 3.11732 D44 2.66334 0.00007 0.00000 0.05554 0.05545 2.71879 D45 -1.62078 0.00001 0.00000 0.05525 0.05526 -1.56551 D46 0.49036 0.00005 0.00000 0.05314 0.05312 0.54348 D47 0.91732 0.00005 0.00000 0.04251 0.04252 0.95983 D48 2.91638 -0.00001 0.00000 0.04222 0.04233 2.95872 D49 -1.25567 0.00003 0.00000 0.04011 0.04019 -1.21547 D50 -0.87563 0.00006 0.00000 0.04253 0.04248 -0.83316 D51 1.12343 0.00001 0.00000 0.04223 0.04229 1.16573 D52 -3.04862 0.00004 0.00000 0.04012 0.04015 -3.00846 D53 0.03638 -0.00003 0.00000 -0.03168 -0.03171 0.00468 D54 1.78642 0.00003 0.00000 -0.01110 -0.01120 1.77522 D55 -1.89518 0.00008 0.00000 -0.01025 -0.01044 -1.90562 D56 -1.75511 -0.00006 0.00000 -0.02052 -0.02046 -1.77557 D57 -0.00508 0.00000 0.00000 0.00006 0.00004 -0.00504 D58 2.59651 0.00005 0.00000 0.00091 0.00081 2.59732 D59 1.94899 -0.00005 0.00000 -0.03243 -0.03217 1.91682 D60 -2.58416 0.00000 0.00000 -0.01185 -0.01167 -2.59583 D61 0.01743 0.00005 0.00000 -0.01100 -0.01091 0.00652 D62 2.12788 0.00006 0.00000 0.06708 0.06665 2.19453 D63 -2.49631 0.00006 0.00000 0.06176 0.06174 -2.43457 D64 0.15086 0.00004 0.00000 0.07102 0.07080 0.22167 D65 -2.15144 -0.00008 0.00000 -0.04869 -0.04825 -2.19969 D66 -0.17854 -0.00007 0.00000 -0.05293 -0.05263 -0.23117 D67 2.49048 -0.00005 0.00000 -0.05605 -0.05594 2.43454 D68 0.07795 -0.00002 0.00000 -0.06952 -0.06951 0.00844 D69 2.25047 -0.00008 0.00000 -0.07599 -0.07606 2.17441 D70 -2.01205 -0.00006 0.00000 -0.07780 -0.07775 -2.08981 D71 -2.08575 -0.00001 0.00000 -0.07295 -0.07287 -2.15862 D72 0.08677 -0.00007 0.00000 -0.07942 -0.07942 0.00736 D73 2.10744 -0.00005 0.00000 -0.08123 -0.08111 2.02632 D74 2.18089 -0.00003 0.00000 -0.07460 -0.07464 2.10625 D75 -1.92978 -0.00009 0.00000 -0.08107 -0.08119 -2.01096 D76 0.09089 -0.00007 0.00000 -0.08288 -0.08288 0.00800 D77 -0.25956 -0.00008 0.00000 -0.10408 -0.10415 -0.36371 D78 1.82526 0.00003 0.00000 -0.10349 -0.10377 1.72149 D79 -2.33535 -0.00001 0.00000 -0.09863 -0.09844 -2.43380 D80 0.27024 0.00010 0.00000 0.09707 0.09702 0.36726 D81 -1.81499 0.00007 0.00000 0.09697 0.09716 -1.71783 D82 2.34659 0.00006 0.00000 0.09358 0.09332 2.43991 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.175940 0.001800 NO RMS Displacement 0.038308 0.001200 NO Predicted change in Energy=-8.429752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792981 0.703577 1.531612 2 6 0 -1.107970 1.364743 0.358556 3 6 0 -1.116144 -1.367710 0.359081 4 6 0 -0.797267 -0.707966 1.531134 5 6 0 0.717015 0.690885 -0.856673 6 1 0 0.396523 1.342944 -1.657943 7 6 0 0.720975 -0.692230 -0.855536 8 1 0 0.400330 -1.347668 -1.653791 9 1 0 -0.980259 -2.446850 0.306985 10 1 0 -0.968383 2.443463 0.306841 11 6 0 -2.114688 -0.777964 -0.614604 12 1 0 -1.933690 -1.168720 -1.624957 13 1 0 -3.114692 -1.140171 -0.338735 14 6 0 -2.114847 0.780045 -0.610221 15 1 0 -1.941285 1.175353 -1.620098 16 1 0 -3.112178 1.141550 -0.324464 17 1 0 -0.328000 1.241592 2.353710 18 1 0 -0.335316 -1.248852 2.353130 19 8 0 1.773491 1.143146 -0.067365 20 8 0 1.772558 -1.140151 -0.060345 21 6 0 2.585965 0.004197 0.162646 22 1 0 3.440785 0.002423 -0.537883 23 1 0 2.935599 0.005296 1.198128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382902 0.000000 3 C 2.401976 2.732465 0.000000 4 C 1.411550 2.401582 1.382263 0.000000 5 C 2.825624 2.293782 3.012697 3.154593 0.000000 6 H 3.463664 2.515997 3.701918 3.975120 1.081632 7 C 3.152588 3.008354 2.303601 2.828692 1.383121 8 H 3.972202 3.698876 2.520268 3.462254 2.211648 9 H 3.385258 3.814080 1.088909 2.134418 3.752362 10 H 2.134955 1.088942 3.814393 3.385215 2.695526 11 C 2.923716 2.559632 1.514250 2.518866 3.199166 12 H 3.843259 3.321832 2.155084 3.385950 3.327857 13 H 3.505417 3.284470 2.129064 3.008931 4.278201 14 C 2.518060 1.514662 2.559259 2.921574 2.843964 15 H 3.387396 2.155309 3.326436 3.845248 2.807862 16 H 3.002585 2.129127 3.278379 3.496107 3.892180 17 H 1.086974 2.145731 3.377598 2.167399 3.420804 18 H 2.167101 3.377306 2.144773 1.087030 3.895231 19 O 3.055606 2.921187 3.851785 3.548326 1.394163 20 O 3.537746 3.840236 2.927849 3.053455 2.258540 21 C 3.712206 3.941398 3.953015 3.718359 2.236856 22 H 4.764367 4.832255 4.842253 4.769337 2.827460 23 H 3.808033 4.347807 4.359561 3.814961 3.100702 6 7 8 9 10 6 H 0.000000 7 C 2.211574 0.000000 8 H 2.690618 1.081492 0.000000 9 H 4.485422 2.706353 2.637967 0.000000 10 H 2.633341 3.746681 4.482201 4.890327 0.000000 11 C 3.448622 2.847172 2.780250 2.218431 3.541280 12 H 3.426287 2.804693 2.341048 2.505005 4.208506 13 H 4.498311 3.896162 3.758698 2.584602 4.226800 14 C 2.778768 3.204631 3.455766 3.541385 2.218634 15 H 2.344114 3.340667 3.442373 4.213974 2.503544 16 H 3.758951 4.282272 4.505667 4.221424 2.586384 17 H 4.077814 3.890922 4.826468 4.268387 2.458507 18 H 4.831325 3.423612 4.075090 2.457205 4.268637 19 O 2.113267 2.257788 3.256759 4.539973 3.057569 20 O 3.257538 1.392403 2.113088 3.069266 4.526574 21 C 3.146497 2.236043 3.147059 4.329713 4.313259 22 H 3.509852 2.825033 3.508898 5.124292 5.110088 23 H 4.048870 3.099780 4.048647 4.705433 4.688297 11 12 13 14 15 11 C 0.000000 12 H 1.098300 0.000000 13 H 1.098774 1.746410 0.000000 14 C 1.558016 2.204584 2.181886 0.000000 15 H 2.203755 2.344090 2.894897 1.098291 0.000000 16 H 2.182590 2.901286 2.281767 1.098642 1.746655 17 H 4.010206 4.921142 4.548374 3.491523 4.289316 18 H 3.492184 4.287937 3.870773 4.008068 4.923663 19 O 4.371279 4.638320 5.401992 3.942804 4.026361 20 O 3.943230 4.023071 4.895172 4.370518 4.646183 21 C 4.828254 4.999854 5.835962 4.826685 5.004576 22 H 5.610542 5.606986 6.657286 5.610256 5.613701 23 H 5.422628 5.749618 6.346658 5.420089 5.752863 16 17 18 19 20 16 H 0.000000 17 H 3.864488 0.000000 18 H 4.538116 2.490455 0.000000 19 O 4.892430 3.207423 4.003439 0.000000 20 O 5.397829 3.989073 3.206215 2.283309 0.000000 21 C 5.830925 3.850078 3.860342 1.417824 1.421580 22 H 6.654659 4.909235 4.917579 2.074248 2.077619 23 H 6.339162 3.676259 3.688605 2.060745 2.061182 21 22 23 21 C 0.000000 22 H 1.105197 0.000000 23 H 1.092917 1.808024 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 -0.813321 0.698049 1.468705 2 6 0 -1.097434 1.365165 0.291142 3 6 0 -1.110284 -1.367242 0.278799 4 6 0 -0.820005 -0.713467 1.461578 5 6 0 0.756528 0.693564 -0.880700 6 1 0 0.457503 1.349877 -1.686781 7 6 0 0.758097 -0.689547 -0.885872 8 1 0 0.456610 -1.340729 -1.695003 9 1 0 -0.974968 -2.446378 0.225153 10 1 0 -0.954744 2.443854 0.247970 11 6 0 -2.082893 -0.771214 -0.717060 12 1 0 -1.877085 -1.157658 -1.724318 13 1 0 -3.090166 -1.132859 -0.468226 14 6 0 -2.080502 0.786757 -0.705463 15 1 0 -1.880798 1.186378 -1.708790 16 1 0 -3.084118 1.148764 -0.443323 17 1 0 -0.368349 1.231436 2.304774 18 1 0 -0.379900 -1.258961 2.292469 19 8 0 1.793489 1.140271 -0.062865 20 8 0 1.788480 -1.143030 -0.066451 21 6 0 2.597944 -0.001203 0.182320 22 1 0 3.470192 -0.001320 -0.496388 23 1 0 2.921298 -0.005493 1.226299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9587644 0.9996041 0.9273290 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4462315756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007461 0.000125 -0.002068 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490535839 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065020 -0.000206364 0.000030005 2 6 -0.000007130 0.000053937 0.000008546 3 6 0.000075469 -0.000170942 -0.000236556 4 6 0.000058476 0.000321899 0.000291974 5 6 -0.000248358 0.000660551 -0.000064332 6 1 0.000015098 0.000046220 0.000020721 7 6 -0.001211110 -0.000765536 -0.000251998 8 1 -0.000036719 -0.000169765 0.000069935 9 1 -0.000011366 -0.000020402 0.000005030 10 1 0.000000233 0.000002695 0.000021889 11 6 -0.000187228 0.000188316 0.000011507 12 1 0.000025456 0.000068107 -0.000038411 13 1 -0.000000378 0.000048406 0.000022508 14 6 0.000164394 -0.000151355 -0.000214367 15 1 -0.000010755 -0.000025339 -0.000022826 16 1 -0.000032323 -0.000088588 0.000076621 17 1 0.000021735 -0.000011501 -0.000001783 18 1 -0.000023535 0.000005160 0.000003774 19 8 0.000109664 0.000900392 -0.000348351 20 8 0.001537559 0.000518412 -0.000450721 21 6 0.000135398 -0.001138344 0.000952733 22 1 -0.000278132 -0.000172866 -0.000014383 23 1 -0.000031426 0.000106905 0.000128486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537559 RMS 0.000367581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896986 RMS 0.000159975 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 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00071 0.00240 0.00334 0.00487 Eigenvalues --- 0.01345 0.01444 0.01499 0.01602 0.02303 Eigenvalues --- 0.02380 0.02529 0.02836 0.03215 0.03526 Eigenvalues --- 0.03618 0.04080 0.04362 0.04646 0.05185 Eigenvalues --- 0.05189 0.05474 0.07163 0.07202 0.07504 Eigenvalues --- 0.07534 0.07942 0.08524 0.09187 0.09433 Eigenvalues --- 0.09547 0.10095 0.10658 0.10963 0.11803 Eigenvalues --- 0.11867 0.12615 0.14567 0.18585 0.18971 Eigenvalues --- 0.22958 0.25514 0.25632 0.25894 0.28664 Eigenvalues --- 0.28968 0.29883 0.30412 0.31509 0.31910 Eigenvalues --- 0.31913 0.32751 0.33965 0.35266 0.35272 Eigenvalues --- 0.35974 0.36064 0.37231 0.38793 0.39082 Eigenvalues --- 0.41544 0.41560 0.43833 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56355 0.55939 0.17576 -0.17430 -0.15536 D67 R13 D3 D33 D20 1 0.15356 -0.12349 -0.11842 0.11736 0.11215 RFO step: Lambda0=1.296186715D-06 Lambda=-1.14661377D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01738512 RMS(Int)= 0.00038999 Iteration 2 RMS(Cart)= 0.00046777 RMS(Int)= 0.00012591 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61331 0.00007 0.00000 -0.00019 -0.00020 2.61310 R2 2.66744 -0.00016 0.00000 -0.00024 -0.00027 2.66717 R3 2.05408 0.00000 0.00000 0.00021 0.00021 2.05430 R4 4.33462 -0.00004 0.00000 0.01175 0.01175 4.34637 R5 2.05780 0.00000 0.00000 -0.00006 -0.00006 2.05774 R6 2.86230 0.00010 0.00000 0.00003 0.00006 2.86235 R7 2.61210 0.00031 0.00000 0.00113 0.00111 2.61321 R8 4.35317 -0.00007 0.00000 -0.00266 -0.00268 4.35049 R9 2.05774 0.00002 0.00000 0.00005 0.00005 2.05779 R10 2.86152 0.00015 0.00000 0.00083 0.00085 2.86237 R11 2.05419 -0.00001 0.00000 0.00009 0.00009 2.05428 R12 2.04399 0.00001 0.00000 -0.00045 -0.00045 2.04354 R13 2.61372 0.00070 0.00000 0.00067 0.00065 2.61437 R14 2.63459 0.00047 0.00000 -0.00249 -0.00246 2.63212 R15 2.04372 0.00006 0.00000 -0.00020 -0.00020 2.04352 R16 2.63126 0.00080 0.00000 0.00080 0.00079 2.63205 R17 2.07549 0.00001 0.00000 0.00012 0.00012 2.07561 R18 2.07638 -0.00001 0.00000 -0.00011 -0.00011 2.07627 R19 2.94422 -0.00014 0.00000 -0.00116 -0.00108 2.94314 R20 2.07547 0.00001 0.00000 -0.00001 -0.00001 2.07546 R21 2.07613 0.00002 0.00000 0.00019 0.00019 2.07632 R22 2.67930 0.00090 0.00000 0.00520 0.00520 2.68450 R23 2.68640 -0.00055 0.00000 -0.00198 -0.00202 2.68438 R24 2.08852 -0.00020 0.00000 -0.00131 -0.00131 2.08721 R25 2.06531 0.00011 0.00000 0.00128 0.00128 2.06659 A1 2.06817 0.00006 0.00000 0.00069 0.00071 2.06888 A2 2.09710 -0.00002 0.00000 -0.00025 -0.00026 2.09684 A3 2.09038 -0.00004 0.00000 -0.00015 -0.00016 2.09022 A4 1.69887 0.00010 0.00000 0.00022 0.00025 1.69912 A5 2.07682 -0.00001 0.00000 0.00028 0.00025 2.07707 A6 2.10528 -0.00005 0.00000 -0.00007 -0.00009 2.10519 A7 1.73541 -0.00003 0.00000 -0.00007 -0.00006 1.73535 A8 1.64750 -0.00006 0.00000 -0.00233 -0.00236 1.64514 A9 2.02332 0.00005 0.00000 0.00069 0.00072 2.02405 A10 1.69426 0.00008 0.00000 0.00329 0.00332 1.69758 A11 2.07692 0.00001 0.00000 0.00000 -0.00003 2.07689 A12 2.10768 -0.00009 0.00000 -0.00106 -0.00107 2.10661 A13 1.73742 -0.00002 0.00000 -0.00010 -0.00009 1.73733 A14 1.64351 -0.00005 0.00000 -0.00058 -0.00062 1.64290 A15 2.02361 0.00007 0.00000 -0.00006 -0.00002 2.02359 A16 2.06949 0.00001 0.00000 -0.00040 -0.00038 2.06911 A17 2.08982 0.00000 0.00000 0.00042 0.00041 2.09023 A18 2.09640 0.00000 0.00000 0.00010 0.00010 2.09649 A19 1.55042 0.00000 0.00000 -0.00378 -0.00379 1.54662 A20 1.87090 -0.00008 0.00000 -0.00217 -0.00217 1.86873 A21 1.77999 0.00011 0.00000 0.00376 0.00393 1.78392 A22 2.21969 0.00001 0.00000 0.00115 0.00119 2.22088 A23 2.03574 0.00001 0.00000 -0.00348 -0.00337 2.03237 A24 1.89838 -0.00003 0.00000 0.00358 0.00336 1.90175 A25 1.86646 -0.00004 0.00000 0.00158 0.00160 1.86806 A26 1.54582 -0.00004 0.00000 -0.00072 -0.00074 1.54508 A27 1.77915 0.00029 0.00000 0.00721 0.00732 1.78647 A28 2.22005 0.00013 0.00000 0.00108 0.00111 2.22116 A29 1.90109 -0.00026 0.00000 0.00055 0.00031 1.90140 A30 2.03810 0.00005 0.00000 -0.00578 -0.00564 2.03246 A31 1.92228 0.00002 0.00000 0.00029 0.00029 1.92256 A32 1.88633 0.00001 0.00000 0.00003 0.00003 1.88636 A33 1.96895 0.00001 0.00000 0.00027 0.00026 1.96922 A34 1.83762 0.00003 0.00000 0.00063 0.00062 1.83824 A35 1.93733 -0.00003 0.00000 -0.00069 -0.00068 1.93665 A36 1.90588 -0.00004 0.00000 -0.00049 -0.00049 1.90539 A37 1.96899 0.00008 0.00000 0.00038 0.00037 1.96936 A38 1.92210 0.00002 0.00000 0.00108 0.00108 1.92317 A39 1.88607 -0.00002 0.00000 -0.00056 -0.00056 1.88551 A40 1.93620 -0.00001 0.00000 0.00029 0.00030 1.93650 A41 1.90696 -0.00011 0.00000 -0.00169 -0.00170 1.90527 A42 1.83815 0.00004 0.00000 0.00045 0.00045 1.83861 A43 1.83952 0.00000 0.00000 0.00887 0.00805 1.84757 A44 1.83668 0.00038 0.00000 0.01191 0.01105 1.84772 A45 1.86849 0.00006 0.00000 0.00488 0.00419 1.87268 A46 1.91950 -0.00007 0.00000 -0.00172 -0.00156 1.91795 A47 1.91369 0.00003 0.00000 -0.00159 -0.00143 1.91227 A48 1.91967 -0.00035 0.00000 -0.00209 -0.00191 1.91776 A49 1.90972 0.00020 0.00000 0.00248 0.00263 1.91236 A50 1.93168 0.00013 0.00000 -0.00173 -0.00174 1.92994 D1 -1.15449 -0.00001 0.00000 0.00108 0.00112 -1.15338 D2 -2.98858 -0.00003 0.00000 0.00095 0.00096 -2.98761 D3 0.58310 -0.00003 0.00000 -0.00155 -0.00155 0.58155 D4 1.73666 0.00000 0.00000 0.00236 0.00238 1.73904 D5 -0.09742 -0.00002 0.00000 0.00223 0.00223 -0.09519 D6 -2.80894 -0.00002 0.00000 -0.00028 -0.00029 -2.80922 D7 -0.00021 0.00000 0.00000 0.00168 0.00168 0.00147 D8 2.89205 0.00001 0.00000 0.00225 0.00224 2.89429 D9 -2.89236 -0.00001 0.00000 0.00043 0.00044 -2.89192 D10 -0.00009 0.00000 0.00000 0.00100 0.00100 0.00090 D11 -3.04210 -0.00002 0.00000 -0.00056 -0.00055 -3.04265 D12 0.99337 -0.00001 0.00000 0.00013 0.00009 0.99346 D13 -0.99990 0.00000 0.00000 -0.00467 -0.00455 -1.00445 D14 -0.92821 -0.00001 0.00000 -0.00023 -0.00023 -0.92843 D15 3.10726 0.00000 0.00000 0.00046 0.00041 3.10767 D16 1.11399 0.00001 0.00000 -0.00434 -0.00423 1.10976 D17 1.11755 0.00003 0.00000 -0.00006 -0.00003 1.11752 D18 -1.13017 0.00004 0.00000 0.00063 0.00061 -1.12956 D19 -3.12343 0.00005 0.00000 -0.00417 -0.00403 -3.12746 D20 -0.55712 0.00004 0.00000 0.00161 0.00162 -0.55550 D21 -2.73083 -0.00002 0.00000 0.00014 0.00014 -2.73069 D22 1.55308 -0.00006 0.00000 -0.00066 -0.00066 1.55242 D23 1.20928 0.00011 0.00000 0.00042 0.00044 1.20972 D24 -0.96443 0.00005 0.00000 -0.00105 -0.00105 -0.96548 D25 -2.96371 0.00001 0.00000 -0.00185 -0.00184 -2.96555 D26 3.00201 0.00005 0.00000 -0.00072 -0.00072 3.00129 D27 0.82830 0.00000 0.00000 -0.00220 -0.00220 0.82610 D28 -1.17098 -0.00005 0.00000 -0.00300 -0.00300 -1.17398 D29 1.15206 -0.00001 0.00000 -0.00061 -0.00065 1.15141 D30 -1.73924 -0.00002 0.00000 -0.00122 -0.00125 -1.74050 D31 2.98573 0.00002 0.00000 0.00127 0.00126 2.98699 D32 0.09443 0.00000 0.00000 0.00065 0.00065 0.09508 D33 -0.57848 0.00002 0.00000 -0.00174 -0.00174 -0.58022 D34 2.81341 0.00000 0.00000 -0.00236 -0.00234 2.81106 D35 -1.00139 0.00010 0.00000 0.00181 0.00184 -0.99954 D36 3.03638 -0.00002 0.00000 0.00059 0.00059 3.03697 D37 0.99288 -0.00008 0.00000 0.00609 0.00595 0.99883 D38 -3.11464 0.00008 0.00000 0.00094 0.00099 -3.11365 D39 0.92313 -0.00004 0.00000 -0.00028 -0.00027 0.92287 D40 -1.12037 -0.00010 0.00000 0.00523 0.00510 -1.11527 D41 1.12306 0.00002 0.00000 0.00115 0.00117 1.12423 D42 -1.12236 -0.00010 0.00000 -0.00007 -0.00009 -1.12245 D43 3.11732 -0.00017 0.00000 0.00544 0.00528 3.12260 D44 2.71879 -0.00002 0.00000 0.00137 0.00137 2.72016 D45 -1.56551 0.00003 0.00000 0.00228 0.00228 -1.56323 D46 0.54348 -0.00001 0.00000 0.00186 0.00185 0.54533 D47 0.95983 -0.00007 0.00000 -0.00195 -0.00196 0.95788 D48 2.95872 -0.00001 0.00000 -0.00104 -0.00104 2.95767 D49 -1.21547 -0.00006 0.00000 -0.00147 -0.00147 -1.21695 D50 -0.83316 -0.00003 0.00000 -0.00153 -0.00153 -0.83469 D51 1.16573 0.00002 0.00000 -0.00062 -0.00062 1.16511 D52 -3.00846 -0.00002 0.00000 -0.00104 -0.00105 -3.00951 D53 0.00468 -0.00002 0.00000 -0.00113 -0.00112 0.00355 D54 1.77522 -0.00004 0.00000 -0.00027 -0.00025 1.77496 D55 -1.90562 -0.00022 0.00000 -0.01038 -0.01042 -1.91604 D56 -1.77557 0.00003 0.00000 0.00523 0.00523 -1.77034 D57 -0.00504 0.00001 0.00000 0.00608 0.00610 0.00106 D58 2.59732 -0.00016 0.00000 -0.00403 -0.00407 2.59325 D59 1.91682 0.00006 0.00000 0.00378 0.00388 1.92070 D60 -2.59583 0.00004 0.00000 0.00463 0.00475 -2.59108 D61 0.00652 -0.00014 0.00000 -0.00548 -0.00542 0.00110 D62 2.19453 -0.00022 0.00000 -0.03630 -0.03637 2.15817 D63 -2.43457 -0.00015 0.00000 -0.03956 -0.03954 -2.47412 D64 0.22167 -0.00018 0.00000 -0.03694 -0.03702 0.18464 D65 -2.19969 0.00025 0.00000 0.03932 0.03946 -2.16023 D66 -0.23117 0.00024 0.00000 0.04462 0.04477 -0.18640 D67 2.43454 0.00013 0.00000 0.03783 0.03794 2.47248 D68 0.00844 -0.00004 0.00000 -0.00171 -0.00171 0.00673 D69 2.17441 0.00003 0.00000 0.00022 0.00022 2.17463 D70 -2.08981 0.00001 0.00000 -0.00007 -0.00007 -2.08987 D71 -2.15862 -0.00006 0.00000 -0.00176 -0.00176 -2.16038 D72 0.00736 0.00002 0.00000 0.00016 0.00017 0.00752 D73 2.02632 0.00000 0.00000 -0.00012 -0.00012 2.02620 D74 2.10625 -0.00005 0.00000 -0.00183 -0.00184 2.10441 D75 -2.01096 0.00002 0.00000 0.00009 0.00009 -2.01087 D76 0.00800 0.00001 0.00000 -0.00020 -0.00020 0.00781 D77 -0.36371 0.00029 0.00000 0.06532 0.06530 -0.29841 D78 1.72149 -0.00014 0.00000 0.06474 0.06462 1.78610 D79 -2.43380 0.00000 0.00000 0.06043 0.06053 -2.37327 D80 0.36726 -0.00033 0.00000 -0.06814 -0.06816 0.29910 D81 -1.71783 -0.00008 0.00000 -0.06779 -0.06770 -1.78553 D82 2.43991 -0.00015 0.00000 -0.06591 -0.06601 2.37390 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.114731 0.001800 NO RMS Displacement 0.017351 0.001200 NO Predicted change in Energy=-5.873368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783015 0.704367 1.529050 2 6 0 -1.105518 1.365956 0.358403 3 6 0 -1.109753 -1.366995 0.357417 4 6 0 -0.786104 -0.707038 1.528735 5 6 0 0.715954 0.690459 -0.872831 6 1 0 0.386690 1.343513 -1.669397 7 6 0 0.717086 -0.693005 -0.870765 8 1 0 0.389815 -1.349215 -1.665544 9 1 0 -0.974393 -2.446203 0.304866 10 1 0 -0.966200 2.444641 0.305911 11 6 0 -2.115161 -0.777377 -0.609965 12 1 0 -1.940390 -1.167273 -1.621816 13 1 0 -3.113186 -1.139791 -0.327517 14 6 0 -2.116414 0.780058 -0.605500 15 1 0 -1.949887 1.175841 -1.616367 16 1 0 -3.112844 1.139102 -0.313178 17 1 0 -0.314447 1.242768 2.349004 18 1 0 -0.320647 -1.247850 2.348860 19 8 0 1.780346 1.145088 -0.097949 20 8 0 1.781463 -1.143101 -0.093289 21 6 0 2.578551 0.001891 0.174092 22 1 0 3.468707 0.000864 -0.479785 23 1 0 2.874886 0.004229 1.226770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382795 0.000000 3 C 2.402087 2.732954 0.000000 4 C 1.411408 2.401875 1.382851 0.000000 5 C 2.831278 2.299999 3.013276 3.158591 0.000000 6 H 3.465080 2.517769 3.700564 3.975959 1.081393 7 C 3.156274 3.011986 2.302181 2.831497 1.383466 8 H 3.974690 3.701963 2.518212 3.463898 2.212471 9 H 3.385461 3.814790 1.088933 2.134948 3.752718 10 H 2.134989 1.088911 3.814686 3.385382 2.701154 11 C 2.923280 2.559490 1.514702 2.519003 3.199821 12 H 3.843242 3.321976 2.155738 3.386762 3.326907 13 H 3.503920 3.283289 2.129436 3.008032 4.278960 14 C 2.517932 1.514693 2.559377 2.921666 2.846367 15 H 3.387850 2.156111 3.326810 3.845944 2.809831 16 H 3.001816 2.128812 3.277589 3.494938 3.895406 17 H 1.087086 2.145568 3.377838 2.167267 3.427389 18 H 2.167262 3.377858 2.145397 1.087076 3.900112 19 O 3.067928 2.930060 3.856241 3.558530 1.392861 20 O 3.552699 3.851500 2.934688 3.068145 2.259411 21 C 3.691817 3.932812 3.938407 3.695747 2.244870 22 H 4.754732 4.846604 4.851211 4.758014 2.864904 23 H 3.736550 4.295577 4.302718 3.741648 3.088725 6 7 8 9 10 6 H 0.000000 7 C 2.212325 0.000000 8 H 2.692733 1.081383 0.000000 9 H 4.484665 2.704980 2.635709 0.000000 10 H 2.635268 3.750046 4.485393 4.890851 0.000000 11 C 3.446713 2.845480 2.777796 2.218840 3.541234 12 H 3.423684 2.801997 2.337707 2.506176 4.208456 13 H 4.496285 3.894320 3.755688 2.584774 4.225983 14 C 2.777569 3.204529 3.455240 3.541432 2.219121 15 H 2.343185 3.340846 3.442751 4.214491 2.504525 16 H 3.758704 4.282042 4.504357 4.220115 2.587621 17 H 4.080354 3.895920 4.830213 4.268787 2.458355 18 H 4.833412 3.427933 4.078047 2.457915 4.269059 19 O 2.109763 2.259724 3.257679 4.544031 3.065202 20 O 3.257723 1.392822 2.109775 3.074304 4.536619 21 C 3.162698 2.244919 3.162327 4.316675 4.306932 22 H 3.566050 2.864566 3.564872 5.132734 5.124233 23 H 4.046305 3.088995 4.046339 4.655263 4.643009 11 12 13 14 15 11 C 0.000000 12 H 1.098365 0.000000 13 H 1.098716 1.746830 0.000000 14 C 1.557442 2.203629 2.180975 0.000000 15 H 2.203457 2.343140 2.894228 1.098284 0.000000 16 H 2.180905 2.899405 2.278938 1.098743 1.747032 17 H 4.009870 4.921321 4.546789 3.491458 4.289908 18 H 3.492316 4.289094 3.869489 4.008171 4.924604 19 O 4.374129 4.638217 5.405556 3.946593 4.027552 20 O 3.947706 4.023576 4.900251 4.376568 4.649756 21 C 4.822130 5.001306 5.826743 4.822448 5.009057 22 H 5.639343 5.650408 6.681737 5.640614 5.659819 23 H 5.374483 5.716095 6.291391 5.373286 5.721410 16 17 18 19 20 16 H 0.000000 17 H 3.863804 0.000000 18 H 4.536557 2.490625 0.000000 19 O 4.897925 3.222621 4.015868 0.000000 20 O 5.404724 4.006246 3.223961 2.288194 0.000000 21 C 5.824316 3.826155 3.833643 1.420576 1.420511 22 H 6.681329 4.884325 4.890779 2.074996 2.074809 23 H 6.285880 3.600727 3.610847 2.062633 2.062643 21 22 23 21 C 0.000000 22 H 1.104506 0.000000 23 H 1.093595 1.806921 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 -0.811374 0.702184 1.468140 2 6 0 -1.099967 1.365979 0.289915 3 6 0 -1.105669 -1.366963 0.284062 4 6 0 -0.815226 -0.709216 1.465285 5 6 0 0.755539 0.691514 -0.889996 6 1 0 0.449505 1.346134 -1.694500 7 6 0 0.755853 -0.691952 -0.890301 8 1 0 0.451044 -1.346598 -1.695236 9 1 0 -0.969455 -2.446160 0.233522 10 1 0 -0.958616 2.444669 0.243296 11 6 0 -2.082730 -0.775081 -0.710599 12 1 0 -1.879360 -1.163340 -1.717724 13 1 0 -3.088610 -1.137385 -0.457383 14 6 0 -2.083257 0.782345 -0.703466 15 1 0 -1.887725 1.179767 -1.708479 16 1 0 -3.087428 1.141480 -0.439082 17 1 0 -0.366108 1.238894 2.302069 18 1 0 -0.373665 -1.251716 2.297422 19 8 0 1.797627 1.144173 -0.084259 20 8 0 1.797356 -1.144021 -0.083543 21 6 0 2.587115 0.000033 0.208470 22 1 0 3.495572 -0.000400 -0.419733 23 1 0 2.853281 0.000383 1.269179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533682 0.9990141 0.9273950 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1345876102 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001421 -0.000114 -0.000534 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490585954 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 -0.000010636 0.000020985 0.000034233 2 6 0.000007500 -0.000049867 -0.000029459 3 6 0.000008796 0.000077771 0.000052446 4 6 -0.000020905 -0.000040356 -0.000058977 5 6 -0.000044475 -0.000059207 0.000032488 6 1 0.000019010 -0.000011312 -0.000021894 7 6 0.000092392 0.000059858 -0.000022972 8 1 -0.000013220 0.000007046 -0.000003366 9 1 0.000013861 0.000004112 -0.000013188 10 1 -0.000020601 0.000002616 0.000003730 11 6 0.000041140 -0.000094696 0.000016565 12 1 -0.000011096 -0.000022383 0.000013505 13 1 0.000012536 -0.000032936 -0.000005179 14 6 -0.000016005 0.000096386 0.000031859 15 1 0.000010446 0.000020724 0.000008070 16 1 0.000013486 0.000035882 -0.000031774 17 1 -0.000003586 -0.000001194 -0.000002693 18 1 0.000001860 -0.000003248 0.000001297 19 8 0.000034620 -0.000006666 0.000023923 20 8 -0.000097811 -0.000043191 0.000031475 21 6 -0.000017320 0.000034667 -0.000069565 22 1 0.000010170 0.000015547 0.000007478 23 1 -0.000010163 -0.000010537 0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097811 RMS 0.000035847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103383 RMS 0.000017823 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00077 0.00258 0.00347 0.00505 Eigenvalues --- 0.01345 0.01448 0.01499 0.01603 0.02309 Eigenvalues --- 0.02392 0.02531 0.02827 0.03213 0.03533 Eigenvalues --- 0.03621 0.04080 0.04362 0.04646 0.05175 Eigenvalues --- 0.05189 0.05472 0.07047 0.07202 0.07501 Eigenvalues --- 0.07504 0.07950 0.08525 0.09158 0.09456 Eigenvalues --- 0.09564 0.10195 0.10660 0.10967 0.11805 Eigenvalues --- 0.11868 0.12642 0.14569 0.18598 0.18971 Eigenvalues --- 0.23064 0.25516 0.25798 0.25894 0.28659 Eigenvalues --- 0.29209 0.29886 0.30413 0.31510 0.31911 Eigenvalues --- 0.31962 0.32766 0.33977 0.35267 0.35272 Eigenvalues --- 0.35974 0.36065 0.37444 0.38794 0.39119 Eigenvalues --- 0.41562 0.41592 0.43834 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56344 0.56096 0.17598 -0.17329 -0.15566 D67 R13 D3 D33 D56 1 0.15286 -0.12320 -0.11802 0.11664 0.11314 RFO step: Lambda0=1.366714870D-09 Lambda=-1.05723956D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248722 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61310 0.00001 0.00000 -0.00002 -0.00002 2.61309 R2 2.66717 0.00002 0.00000 0.00004 0.00004 2.66721 R3 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R4 4.34637 0.00001 0.00000 0.00115 0.00115 4.34752 R5 2.05774 0.00000 0.00000 0.00003 0.00003 2.05777 R6 2.86235 -0.00004 0.00000 -0.00012 -0.00012 2.86224 R7 2.61321 -0.00006 0.00000 -0.00018 -0.00018 2.61303 R8 4.35049 -0.00002 0.00000 -0.00146 -0.00146 4.34903 R9 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R10 2.86237 -0.00005 0.00000 -0.00014 -0.00014 2.86223 R11 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.04354 0.00000 0.00000 0.00003 0.00003 2.04356 R13 2.61437 -0.00005 0.00000 -0.00015 -0.00015 2.61422 R14 2.63212 0.00001 0.00000 -0.00001 -0.00001 2.63212 R15 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 R16 2.63205 -0.00006 0.00000 -0.00001 -0.00001 2.63204 R17 2.07561 -0.00001 0.00000 -0.00007 -0.00007 2.07553 R18 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R19 2.94314 0.00010 0.00000 0.00043 0.00043 2.94357 R20 2.07546 0.00000 0.00000 0.00006 0.00006 2.07552 R21 2.07632 -0.00001 0.00000 -0.00004 -0.00004 2.07628 R22 2.68450 -0.00004 0.00000 -0.00006 -0.00006 2.68444 R23 2.68438 0.00001 0.00000 0.00003 0.00003 2.68441 R24 2.08721 0.00000 0.00000 0.00004 0.00004 2.08725 R25 2.06659 0.00000 0.00000 -0.00004 -0.00004 2.06655 A1 2.06888 -0.00001 0.00000 0.00000 0.00000 2.06888 A2 2.09684 0.00001 0.00000 -0.00013 -0.00013 2.09672 A3 2.09022 0.00000 0.00000 0.00003 0.00003 2.09026 A4 1.69912 0.00000 0.00000 -0.00044 -0.00044 1.69868 A5 2.07707 0.00000 0.00000 -0.00013 -0.00013 2.07694 A6 2.10519 0.00002 0.00000 0.00077 0.00077 2.10596 A7 1.73535 0.00001 0.00000 0.00073 0.00073 1.73608 A8 1.64514 0.00000 0.00000 -0.00096 -0.00096 1.64418 A9 2.02405 -0.00002 0.00000 -0.00035 -0.00035 2.02369 A10 1.69758 0.00002 0.00000 0.00075 0.00075 1.69833 A11 2.07689 0.00000 0.00000 0.00005 0.00005 2.07694 A12 2.10661 0.00002 0.00000 -0.00042 -0.00042 2.10619 A13 1.73733 -0.00001 0.00000 -0.00087 -0.00087 1.73646 A14 1.64290 -0.00001 0.00000 0.00082 0.00082 1.64372 A15 2.02359 -0.00002 0.00000 0.00007 0.00007 2.02366 A16 2.06911 0.00001 0.00000 -0.00014 -0.00014 2.06897 A17 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A18 2.09649 0.00000 0.00000 0.00016 0.00016 2.09665 A19 1.54662 0.00001 0.00000 -0.00038 -0.00038 1.54624 A20 1.86873 0.00000 0.00000 -0.00016 -0.00016 1.86856 A21 1.78392 -0.00001 0.00000 0.00078 0.00078 1.78470 A22 2.22088 -0.00001 0.00000 -0.00010 -0.00010 2.22077 A23 2.03237 0.00000 0.00000 0.00022 0.00022 2.03259 A24 1.90175 0.00000 0.00000 -0.00017 -0.00017 1.90157 A25 1.86806 0.00000 0.00000 0.00014 0.00014 1.86820 A26 1.54508 0.00001 0.00000 0.00076 0.00076 1.54584 A27 1.78647 -0.00004 0.00000 -0.00139 -0.00139 1.78508 A28 2.22116 0.00000 0.00000 -0.00022 -0.00022 2.22094 A29 1.90140 0.00003 0.00000 0.00021 0.00021 1.90161 A30 2.03246 -0.00001 0.00000 0.00018 0.00018 2.03263 A31 1.92256 -0.00001 0.00000 0.00013 0.00013 1.92269 A32 1.88636 -0.00001 0.00000 -0.00034 -0.00034 1.88602 A33 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96917 A34 1.83824 -0.00001 0.00000 -0.00004 -0.00004 1.83820 A35 1.93665 0.00001 0.00000 0.00004 0.00004 1.93669 A36 1.90539 0.00002 0.00000 0.00026 0.00026 1.90565 A37 1.96936 -0.00003 0.00000 -0.00020 -0.00020 1.96916 A38 1.92317 -0.00001 0.00000 -0.00041 -0.00041 1.92276 A39 1.88551 0.00000 0.00000 0.00042 0.00043 1.88593 A40 1.93650 0.00002 0.00000 0.00017 0.00017 1.93667 A41 1.90527 0.00003 0.00000 0.00038 0.00038 1.90564 A42 1.83861 -0.00002 0.00000 -0.00035 -0.00035 1.83826 A43 1.84757 -0.00002 0.00000 -0.00029 -0.00029 1.84728 A44 1.84772 -0.00002 0.00000 -0.00044 -0.00044 1.84728 A45 1.87268 0.00001 0.00000 -0.00002 -0.00002 1.87266 A46 1.91795 0.00000 0.00000 0.00004 0.00004 1.91799 A47 1.91227 -0.00001 0.00000 -0.00011 -0.00011 1.91216 A48 1.91776 0.00002 0.00000 0.00021 0.00021 1.91798 A49 1.91236 -0.00002 0.00000 -0.00020 -0.00020 1.91216 A50 1.92994 0.00000 0.00000 0.00006 0.00006 1.93001 D1 -1.15338 0.00001 0.00000 0.00087 0.00087 -1.15251 D2 -2.98761 0.00000 0.00000 0.00031 0.00031 -2.98731 D3 0.58155 0.00001 0.00000 -0.00037 -0.00037 0.58118 D4 1.73904 0.00001 0.00000 0.00048 0.00048 1.73952 D5 -0.09519 -0.00001 0.00000 -0.00008 -0.00008 -0.09527 D6 -2.80922 0.00001 0.00000 -0.00075 -0.00075 -2.80997 D7 0.00147 0.00000 0.00000 -0.00135 -0.00135 0.00011 D8 2.89429 -0.00001 0.00000 -0.00114 -0.00114 2.89315 D9 -2.89192 0.00000 0.00000 -0.00095 -0.00095 -2.89287 D10 0.00090 0.00000 0.00000 -0.00073 -0.00073 0.00017 D11 -3.04265 0.00000 0.00000 0.00238 0.00238 -3.04026 D12 0.99346 0.00000 0.00000 0.00267 0.00267 0.99612 D13 -1.00445 0.00000 0.00000 0.00259 0.00259 -1.00186 D14 -0.92843 0.00000 0.00000 0.00231 0.00232 -0.92612 D15 3.10767 0.00000 0.00000 0.00260 0.00260 3.11027 D16 1.10976 0.00000 0.00000 0.00252 0.00252 1.11228 D17 1.11752 -0.00002 0.00000 0.00186 0.00186 1.11938 D18 -1.12956 -0.00002 0.00000 0.00215 0.00215 -1.12741 D19 -3.12746 -0.00002 0.00000 0.00206 0.00206 -3.12540 D20 -0.55550 0.00000 0.00000 0.00419 0.00419 -0.55130 D21 -2.73069 -0.00001 0.00000 0.00444 0.00444 -2.72626 D22 1.55242 0.00002 0.00000 0.00483 0.00483 1.55725 D23 1.20972 0.00000 0.00000 0.00323 0.00323 1.21295 D24 -0.96548 0.00000 0.00000 0.00348 0.00347 -0.96200 D25 -2.96555 0.00002 0.00000 0.00387 0.00387 -2.96168 D26 3.00129 0.00000 0.00000 0.00350 0.00350 3.00479 D27 0.82610 0.00000 0.00000 0.00374 0.00374 0.82984 D28 -1.17398 0.00002 0.00000 0.00414 0.00414 -1.16984 D29 1.15141 0.00000 0.00000 0.00076 0.00076 1.15217 D30 -1.74050 0.00000 0.00000 0.00056 0.00056 -1.73993 D31 2.98699 0.00000 0.00000 0.00020 0.00020 2.98719 D32 0.09508 0.00000 0.00000 0.00001 0.00001 0.09509 D33 -0.58022 0.00000 0.00000 -0.00059 -0.00059 -0.58081 D34 2.81106 0.00000 0.00000 -0.00079 -0.00079 2.81028 D35 -0.99954 0.00000 0.00000 0.00264 0.00264 -0.99690 D36 3.03697 0.00000 0.00000 0.00257 0.00257 3.03953 D37 0.99883 0.00001 0.00000 0.00232 0.00232 1.00115 D38 -3.11365 0.00000 0.00000 0.00261 0.00261 -3.11104 D39 0.92287 0.00000 0.00000 0.00253 0.00253 0.92540 D40 -1.11527 0.00001 0.00000 0.00229 0.00229 -1.11298 D41 1.12423 0.00002 0.00000 0.00250 0.00250 1.12672 D42 -1.12245 0.00002 0.00000 0.00242 0.00242 -1.12003 D43 3.12260 0.00004 0.00000 0.00218 0.00218 3.12478 D44 2.72016 0.00002 0.00000 0.00449 0.00449 2.72465 D45 -1.56323 -0.00001 0.00000 0.00432 0.00432 -1.55892 D46 0.54533 0.00001 0.00000 0.00438 0.00438 0.54971 D47 0.95788 0.00000 0.00000 0.00317 0.00317 0.96105 D48 2.95767 -0.00003 0.00000 0.00300 0.00300 2.96067 D49 -1.21695 -0.00001 0.00000 0.00306 0.00306 -1.21388 D50 -0.83469 0.00002 0.00000 0.00372 0.00372 -0.83097 D51 1.16511 -0.00001 0.00000 0.00355 0.00355 1.16865 D52 -3.00951 0.00001 0.00000 0.00361 0.00361 -3.00590 D53 0.00355 -0.00001 0.00000 -0.00309 -0.00309 0.00046 D54 1.77496 0.00000 0.00000 -0.00207 -0.00207 1.77290 D55 -1.91604 0.00002 0.00000 -0.00165 -0.00166 -1.91770 D56 -1.77034 -0.00002 0.00000 -0.00240 -0.00240 -1.77275 D57 0.00106 -0.00001 0.00000 -0.00137 -0.00137 -0.00031 D58 2.59325 0.00001 0.00000 -0.00096 -0.00096 2.59228 D59 1.92070 -0.00001 0.00000 -0.00236 -0.00235 1.91834 D60 -2.59108 -0.00001 0.00000 -0.00133 -0.00133 -2.59241 D61 0.00110 0.00002 0.00000 -0.00092 -0.00092 0.00018 D62 2.15817 0.00000 0.00000 0.00205 0.00205 2.16022 D63 -2.47412 0.00001 0.00000 0.00208 0.00208 -2.47204 D64 0.18464 0.00000 0.00000 0.00194 0.00194 0.18658 D65 -2.16023 -0.00002 0.00000 -0.00006 -0.00006 -2.16029 D66 -0.18640 -0.00002 0.00000 -0.00047 -0.00047 -0.18687 D67 2.47248 0.00000 0.00000 -0.00026 -0.00026 2.47223 D68 0.00673 0.00000 0.00000 -0.00571 -0.00571 0.00102 D69 2.17463 -0.00001 0.00000 -0.00628 -0.00628 2.16835 D70 -2.08987 0.00000 0.00000 -0.00638 -0.00638 -2.09625 D71 -2.16038 0.00001 0.00000 -0.00588 -0.00588 -2.16625 D72 0.00752 -0.00001 0.00000 -0.00644 -0.00644 0.00108 D73 2.02620 0.00000 0.00000 -0.00654 -0.00654 2.01966 D74 2.10441 0.00000 0.00000 -0.00600 -0.00600 2.09841 D75 -2.01087 -0.00002 0.00000 -0.00656 -0.00656 -2.01744 D76 0.00781 -0.00001 0.00000 -0.00667 -0.00667 0.00114 D77 -0.29841 -0.00001 0.00000 -0.00226 -0.00226 -0.30067 D78 1.78610 0.00002 0.00000 -0.00199 -0.00199 1.78411 D79 -2.37327 0.00001 0.00000 -0.00195 -0.00195 -2.37522 D80 0.29910 0.00002 0.00000 0.00168 0.00168 0.30078 D81 -1.78553 0.00001 0.00000 0.00152 0.00152 -1.78401 D82 2.37390 0.00001 0.00000 0.00143 0.00143 2.37533 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011726 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy=-5.279507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784610 0.704887 1.529450 2 6 0 -1.107208 1.366181 0.358675 3 6 0 -1.108208 -1.366575 0.357457 4 6 0 -0.785206 -0.706542 1.528800 5 6 0 0.716395 0.691907 -0.871209 6 1 0 0.388290 1.346565 -1.666954 7 6 0 0.716601 -0.691481 -0.871685 8 1 0 0.388488 -1.345830 -1.667669 9 1 0 -0.971202 -2.445549 0.304459 10 1 0 -0.969425 2.445100 0.306602 11 6 0 -2.115656 -0.778232 -0.608460 12 1 0 -1.944031 -1.170367 -1.619941 13 1 0 -3.113061 -1.139537 -0.322387 14 6 0 -2.115650 0.779437 -0.607185 15 1 0 -1.945117 1.173198 -1.618210 16 1 0 -3.112724 1.140274 -0.319383 17 1 0 -0.317423 1.243948 2.349745 18 1 0 -0.318613 -1.246752 2.348683 19 8 0 1.780456 1.144167 -0.094496 20 8 0 1.780609 -1.143994 -0.095120 21 6 0 2.578619 0.000057 0.173623 22 1 0 3.467897 0.000283 -0.481484 23 1 0 2.876319 -0.000212 1.225895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382785 0.000000 3 C 2.401923 2.732756 0.000000 4 C 1.411429 2.401887 1.382757 0.000000 5 C 2.831316 2.300606 3.012664 3.157612 0.000000 6 H 3.464744 2.517949 3.701199 3.975574 1.081407 7 C 3.157361 3.012314 2.301406 2.831604 1.383388 8 H 3.975320 3.701105 2.518266 3.464630 2.212294 9 H 3.385360 3.814540 1.088928 2.134889 3.751507 10 H 2.134914 1.088927 3.814539 3.385344 2.702391 11 C 2.922667 2.559458 1.514627 2.518554 3.201697 12 H 3.844411 3.324044 2.155737 3.387119 3.332646 13 H 3.500411 3.281145 2.129124 3.005542 4.280201 14 C 2.518419 1.514632 2.559461 2.922438 2.845673 15 H 3.387308 2.155784 3.324774 3.844800 2.805941 16 H 3.004640 2.129059 3.280318 3.499121 3.894574 17 H 1.087076 2.145475 3.377777 2.167298 3.427546 18 H 2.167300 3.377785 2.145414 1.087081 3.898377 19 O 3.067529 2.931426 3.853890 3.555677 1.392856 20 O 3.554988 3.853102 2.932513 3.067881 2.259512 21 C 3.694099 3.935208 3.936263 3.694741 2.244595 22 H 4.756484 4.848003 4.849006 4.757072 2.863737 23 H 3.740550 4.299719 4.300882 3.741313 3.089036 6 7 8 9 10 6 H 0.000000 7 C 2.212210 0.000000 8 H 2.692395 1.081398 0.000000 9 H 4.484954 2.703469 2.635797 0.000000 10 H 2.635354 3.750891 4.484732 4.890649 0.000000 11 C 3.450351 2.845785 2.777558 2.218815 3.541335 12 H 3.431745 2.805028 2.339596 2.505155 4.211060 13 H 4.499780 3.894713 3.756751 2.585761 4.223792 14 C 2.777492 3.202375 3.451390 3.541382 2.218845 15 H 2.340346 3.334527 3.434190 4.211947 2.504916 16 H 3.757074 4.280665 4.500786 4.222963 2.586148 17 H 4.079514 3.897781 4.831653 4.268841 2.458110 18 H 4.832220 3.427939 4.079326 2.458016 4.268890 19 O 2.109909 2.259516 3.257689 4.540577 3.068412 20 O 3.257622 1.392815 2.109893 3.070207 4.539346 21 C 3.162017 2.244550 3.162032 4.312694 4.310979 22 H 3.563958 2.863639 3.563961 5.128879 5.127186 23 H 4.046316 3.089026 4.046321 4.651036 4.649129 11 12 13 14 15 11 C 0.000000 12 H 1.098325 0.000000 13 H 1.098724 1.746776 0.000000 14 C 1.557670 2.203829 2.181375 0.000000 15 H 2.203806 2.343566 2.896893 1.098317 0.000000 16 H 2.181370 2.897647 2.279813 1.098722 1.746809 17 H 4.009218 4.922720 4.542783 3.491822 4.289412 18 H 3.491929 4.289265 3.867176 4.008982 4.923202 19 O 4.374868 4.642828 5.404974 3.946584 4.025226 20 O 3.946921 4.024763 4.898946 4.375229 4.644375 21 C 4.822200 5.004111 5.825798 4.822163 5.005109 22 H 5.638996 5.652917 6.680831 5.639050 5.654079 23 H 5.374941 5.718726 6.290303 5.374736 5.719447 16 17 18 19 20 16 H 0.000000 17 H 3.866355 0.000000 18 H 4.541313 2.490700 0.000000 19 O 4.898347 3.222634 4.011447 0.000000 20 O 5.404895 4.010158 3.223270 2.288161 0.000000 21 C 5.825336 3.830122 3.831367 1.420542 1.420527 22 H 6.680602 4.887863 4.889028 2.075015 2.074991 23 H 6.289454 3.607071 3.608615 2.062511 2.062499 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093573 1.806961 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 -0.813205 0.705209 1.466963 2 6 0 -1.102230 1.366293 0.287333 3 6 0 -1.103347 -1.366463 0.286610 4 6 0 -0.813860 -0.706220 1.466566 5 6 0 0.755684 0.691690 -0.889890 6 1 0 0.450452 1.346212 -1.694798 7 6 0 0.755826 -0.691697 -0.890095 8 1 0 0.450521 -1.346183 -1.694992 9 1 0 -0.964944 -2.445453 0.237749 10 1 0 -0.962958 2.445195 0.239006 11 6 0 -2.082793 -0.778256 -0.707770 12 1 0 -1.882400 -1.170594 -1.713868 13 1 0 -3.087973 -1.139456 -0.450203 14 6 0 -2.082737 0.779413 -0.706794 15 1 0 -1.883405 1.172971 -1.712616 16 1 0 -3.087596 1.140355 -0.447626 17 1 0 -0.369582 1.244404 2.300150 18 1 0 -0.370879 -1.246295 2.299531 19 8 0 1.797176 1.144047 -0.083221 20 8 0 1.797220 -1.144114 -0.083402 21 6 0 2.587300 -0.000051 0.207781 22 1 0 3.494908 0.000004 -0.421686 23 1 0 2.854856 -0.000132 1.268119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533867 0.9990905 0.9274658 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1494114256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000829 0.000029 -0.000228 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586526 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 -0.000004058 -0.000000989 0.000002328 2 6 0.000001106 0.000005611 -0.000000699 3 6 -0.000000724 -0.000005640 -0.000005907 4 6 0.000000461 0.000003669 0.000007199 5 6 -0.000010299 0.000009447 -0.000003118 6 1 0.000002292 0.000000523 -0.000000834 7 6 -0.000008499 -0.000015074 -0.000009860 8 1 0.000002774 0.000000339 0.000000139 9 1 0.000002496 0.000000063 -0.000002762 10 1 -0.000002611 0.000000439 0.000001007 11 6 0.000002652 0.000002348 -0.000003478 12 1 0.000000212 0.000001042 -0.000002051 13 1 -0.000000533 0.000003076 0.000001006 14 6 0.000000015 -0.000005031 -0.000002396 15 1 0.000002486 -0.000002506 -0.000001703 16 1 -0.000001241 -0.000001758 -0.000000502 17 1 -0.000001318 0.000000737 0.000000501 18 1 -0.000000179 0.000000928 -0.000000931 19 8 0.000018861 -0.000012708 0.000002277 20 8 -0.000007679 0.000001920 0.000002147 21 6 0.000005028 0.000014337 0.000016051 22 1 -0.000006816 -0.000000010 -0.000001171 23 1 0.000005576 -0.000000762 0.000002757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018861 RMS 0.000005501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014088 RMS 0.000002719 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00066 0.00257 0.00339 0.00524 Eigenvalues --- 0.01345 0.01448 0.01498 0.01604 0.02310 Eigenvalues --- 0.02397 0.02532 0.02824 0.03212 0.03531 Eigenvalues --- 0.03623 0.04080 0.04362 0.04643 0.05171 Eigenvalues --- 0.05189 0.05472 0.06998 0.07202 0.07495 Eigenvalues --- 0.07504 0.07954 0.08525 0.09152 0.09448 Eigenvalues --- 0.09563 0.10247 0.10662 0.10967 0.11805 Eigenvalues --- 0.11868 0.12645 0.14569 0.18597 0.18969 Eigenvalues --- 0.23036 0.25513 0.25808 0.25894 0.28656 Eigenvalues --- 0.29203 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31956 0.32774 0.33983 0.35267 0.35272 Eigenvalues --- 0.35974 0.36065 0.37501 0.38793 0.39132 Eigenvalues --- 0.41565 0.41595 0.43833 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56391 0.56100 0.17526 -0.17348 -0.15510 D67 R13 D3 D33 D56 1 0.15351 -0.12304 -0.11728 0.11710 0.11256 RFO step: Lambda0=3.430378828D-10 Lambda=-3.44332896D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045709 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R2 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34752 0.00000 0.00000 0.00073 0.00073 4.34825 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.61303 0.00001 0.00000 0.00003 0.00003 2.61306 R8 4.34903 0.00000 0.00000 -0.00066 -0.00066 4.34837 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R13 2.61422 0.00001 0.00000 0.00002 0.00002 2.61425 R14 2.63212 0.00001 0.00000 0.00002 0.00002 2.63213 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63204 0.00000 0.00000 0.00008 0.00008 2.63212 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94356 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68444 -0.00001 0.00000 -0.00006 -0.00006 2.68438 R23 2.68441 0.00001 0.00000 0.00001 0.00001 2.68441 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06888 0.00000 0.00000 0.00005 0.00005 2.06893 A2 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09667 A3 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09025 A4 1.69868 0.00000 0.00000 -0.00018 -0.00018 1.69850 A5 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A6 2.10596 0.00000 0.00000 0.00012 0.00012 2.10608 A7 1.73608 0.00000 0.00000 0.00016 0.00016 1.73624 A8 1.64418 0.00000 0.00000 -0.00026 -0.00026 1.64392 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A10 1.69833 0.00000 0.00000 0.00015 0.00015 1.69848 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A12 2.10619 0.00000 0.00000 -0.00013 -0.00013 2.10606 A13 1.73646 0.00000 0.00000 -0.00017 -0.00017 1.73628 A14 1.64372 0.00000 0.00000 0.00023 0.00023 1.64395 A15 2.02366 0.00000 0.00000 0.00003 0.00003 2.02369 A16 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06893 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A19 1.54624 0.00000 0.00000 -0.00021 -0.00021 1.54603 A20 1.86856 0.00000 0.00000 -0.00017 -0.00017 1.86839 A21 1.78470 0.00001 0.00000 0.00013 0.00013 1.78483 A22 2.22077 0.00000 0.00000 0.00012 0.00012 2.22090 A23 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A24 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A25 1.86820 0.00000 0.00000 0.00017 0.00017 1.86837 A26 1.54584 0.00000 0.00000 0.00025 0.00025 1.54609 A27 1.78508 0.00000 0.00000 -0.00026 -0.00026 1.78482 A28 2.22094 0.00000 0.00000 -0.00006 -0.00006 2.22089 A29 1.90161 0.00000 0.00000 -0.00006 -0.00006 1.90155 A30 2.03263 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92269 0.00000 0.00000 0.00005 0.00005 1.92274 A32 1.88602 0.00000 0.00000 -0.00006 -0.00006 1.88596 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.83820 0.00000 0.00000 0.00005 0.00005 1.83825 A35 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A36 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A37 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A38 1.92276 0.00000 0.00000 -0.00003 -0.00003 1.92273 A39 1.88593 0.00000 0.00000 0.00005 0.00005 1.88598 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90563 A42 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83824 A43 1.84728 0.00001 0.00000 -0.00004 -0.00004 1.84724 A44 1.84728 0.00001 0.00000 -0.00005 -0.00005 1.84723 A45 1.87266 0.00000 0.00000 -0.00006 -0.00006 1.87260 A46 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91796 A47 1.91216 0.00001 0.00000 0.00006 0.00006 1.91221 A48 1.91798 0.00000 0.00000 -0.00004 -0.00004 1.91794 A49 1.91216 0.00001 0.00000 0.00005 0.00005 1.91221 A50 1.93001 0.00000 0.00000 0.00003 0.00003 1.93004 D1 -1.15251 0.00000 0.00000 0.00015 0.00015 -1.15236 D2 -2.98731 0.00000 0.00000 0.00008 0.00008 -2.98723 D3 0.58118 0.00000 0.00000 -0.00024 -0.00024 0.58094 D4 1.73952 0.00000 0.00000 0.00015 0.00015 1.73968 D5 -0.09527 0.00000 0.00000 0.00008 0.00008 -0.09520 D6 -2.80997 0.00000 0.00000 -0.00024 -0.00024 -2.81021 D7 0.00011 0.00000 0.00000 -0.00012 -0.00012 0.00000 D8 2.89315 0.00000 0.00000 -0.00018 -0.00018 2.89297 D9 -2.89287 0.00000 0.00000 -0.00011 -0.00011 -2.89298 D10 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00001 D11 -3.04026 0.00000 0.00000 0.00041 0.00041 -3.03986 D12 0.99612 0.00000 0.00000 0.00039 0.00039 0.99651 D13 -1.00186 0.00000 0.00000 0.00042 0.00042 -1.00144 D14 -0.92612 0.00000 0.00000 0.00041 0.00041 -0.92571 D15 3.11027 0.00000 0.00000 0.00039 0.00039 3.11066 D16 1.11228 0.00000 0.00000 0.00042 0.00042 1.11270 D17 1.11938 0.00000 0.00000 0.00036 0.00036 1.11975 D18 -1.12741 0.00000 0.00000 0.00034 0.00034 -1.12707 D19 -3.12540 0.00000 0.00000 0.00037 0.00037 -3.12503 D20 -0.55130 0.00000 0.00000 0.00089 0.00089 -0.55041 D21 -2.72626 0.00000 0.00000 0.00091 0.00091 -2.72535 D22 1.55725 0.00000 0.00000 0.00092 0.00092 1.55817 D23 1.21295 0.00000 0.00000 0.00054 0.00054 1.21350 D24 -0.96200 0.00000 0.00000 0.00056 0.00056 -0.96144 D25 -2.96168 0.00000 0.00000 0.00056 0.00056 -2.96111 D26 3.00479 0.00000 0.00000 0.00059 0.00059 3.00538 D27 0.82984 0.00000 0.00000 0.00060 0.00060 0.83044 D28 -1.16984 0.00000 0.00000 0.00061 0.00061 -1.16923 D29 1.15217 0.00000 0.00000 0.00017 0.00017 1.15233 D30 -1.73993 0.00000 0.00000 0.00024 0.00024 -1.73970 D31 2.98719 0.00000 0.00000 0.00006 0.00006 2.98725 D32 0.09509 0.00000 0.00000 0.00013 0.00013 0.09522 D33 -0.58081 0.00000 0.00000 -0.00017 -0.00017 -0.58098 D34 2.81028 0.00000 0.00000 -0.00010 -0.00010 2.81017 D35 -0.99690 0.00000 0.00000 0.00039 0.00039 -0.99651 D36 3.03953 0.00000 0.00000 0.00033 0.00033 3.03986 D37 1.00115 0.00000 0.00000 0.00028 0.00028 1.00144 D38 -3.11104 0.00000 0.00000 0.00039 0.00039 -3.11065 D39 0.92540 0.00000 0.00000 0.00032 0.00032 0.92571 D40 -1.11298 0.00000 0.00000 0.00028 0.00028 -1.11271 D41 1.12672 0.00000 0.00000 0.00033 0.00033 1.12705 D42 -1.12003 0.00000 0.00000 0.00026 0.00026 -1.11976 D43 3.12478 0.00000 0.00000 0.00022 0.00022 3.12500 D44 2.72465 0.00000 0.00000 0.00085 0.00085 2.72550 D45 -1.55892 0.00000 0.00000 0.00090 0.00090 -1.55801 D46 0.54971 0.00000 0.00000 0.00083 0.00083 0.55055 D47 0.96105 0.00000 0.00000 0.00055 0.00055 0.96161 D48 2.96067 0.00000 0.00000 0.00061 0.00061 2.96128 D49 -1.21388 0.00000 0.00000 0.00054 0.00054 -1.21335 D50 -0.83097 0.00000 0.00000 0.00062 0.00062 -0.83034 D51 1.16865 0.00000 0.00000 0.00068 0.00068 1.16933 D52 -3.00590 0.00000 0.00000 0.00061 0.00061 -3.00530 D53 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D54 1.77290 0.00000 0.00000 -0.00001 -0.00001 1.77289 D55 -1.91770 0.00000 0.00000 -0.00022 -0.00022 -1.91792 D56 -1.77275 0.00000 0.00000 -0.00009 -0.00009 -1.77284 D57 -0.00031 0.00000 0.00000 0.00036 0.00036 0.00005 D58 2.59228 0.00000 0.00000 0.00015 0.00015 2.59243 D59 1.91834 0.00000 0.00000 -0.00040 -0.00040 1.91794 D60 -2.59241 0.00000 0.00000 0.00005 0.00005 -2.59236 D61 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00002 D62 2.16022 0.00000 0.00000 0.00038 0.00038 2.16060 D63 -2.47204 0.00000 0.00000 0.00022 0.00022 -2.47182 D64 0.18658 0.00000 0.00000 0.00052 0.00052 0.18710 D65 -2.16029 0.00000 0.00000 -0.00031 -0.00031 -2.16060 D66 -0.18687 0.00000 0.00000 -0.00026 -0.00026 -0.18713 D67 2.47223 0.00000 0.00000 -0.00046 -0.00046 2.47177 D68 0.00102 0.00000 0.00000 -0.00110 -0.00110 -0.00009 D69 2.16835 0.00000 0.00000 -0.00114 -0.00114 2.16722 D70 -2.09625 0.00000 0.00000 -0.00117 -0.00117 -2.09742 D71 -2.16625 0.00000 0.00000 -0.00116 -0.00116 -2.16741 D72 0.00108 0.00000 0.00000 -0.00119 -0.00119 -0.00011 D73 2.01966 0.00000 0.00000 -0.00122 -0.00122 2.01844 D74 2.09841 0.00000 0.00000 -0.00119 -0.00119 2.09722 D75 -2.01744 0.00000 0.00000 -0.00123 -0.00123 -2.01866 D76 0.00114 0.00000 0.00000 -0.00125 -0.00125 -0.00011 D77 -0.30067 0.00000 0.00000 -0.00068 -0.00068 -0.30135 D78 1.78411 0.00000 0.00000 -0.00078 -0.00078 1.78333 D79 -2.37522 0.00000 0.00000 -0.00073 -0.00073 -2.37596 D80 0.30078 0.00000 0.00000 0.00058 0.00058 0.30136 D81 -1.78401 0.00001 0.00000 0.00068 0.00068 -1.78332 D82 2.37533 0.00001 0.00000 0.00064 0.00064 2.37597 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002094 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-1.704477D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784969 0.704978 1.529523 2 6 0 -1.107647 1.366291 0.358797 3 6 0 -1.107905 -1.366490 0.357374 4 6 0 -0.785098 -0.706457 1.528789 5 6 0 0.716572 0.692115 -0.870952 6 1 0 0.388580 1.347105 -1.666466 7 6 0 0.716473 -0.691284 -0.871696 8 1 0 0.388425 -1.345360 -1.667939 9 1 0 -0.970607 -2.445421 0.304282 10 1 0 -0.970137 2.445250 0.306823 11 6 0 -2.115742 -0.778336 -0.608252 12 1 0 -1.944704 -1.170802 -1.619699 13 1 0 -3.113037 -1.139398 -0.321491 14 6 0 -2.115549 0.779331 -0.607492 15 1 0 -1.944304 1.172740 -1.618538 16 1 0 -3.112784 1.140367 -0.320491 17 1 0 -0.318039 1.244136 2.349903 18 1 0 -0.318263 -1.246549 2.348607 19 8 0 1.780565 1.143967 -0.093892 20 8 0 1.780382 -1.144121 -0.095106 21 6 0 2.578716 -0.000272 0.173550 22 1 0 3.467604 -0.000003 -0.482084 23 1 0 2.877007 -0.000855 1.225655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401915 2.732781 0.000000 4 C 1.411435 2.401916 1.382773 0.000000 5 C 2.831443 2.300993 3.012533 3.157495 0.000000 6 H 3.464663 2.518085 3.701215 3.975461 1.081403 7 C 3.157487 3.012497 2.301059 2.831479 1.383399 8 H 3.975487 3.701208 2.518202 3.464740 2.212278 9 H 3.385364 3.814565 1.088927 2.134907 3.751251 10 H 2.134907 1.088927 3.814564 3.385365 2.702891 11 C 2.922543 2.559466 1.514628 2.518477 3.202068 12 H 3.844624 3.324448 2.155770 3.387223 3.333688 13 H 3.499696 3.280680 2.129081 3.005041 4.280450 14 C 2.518492 1.514629 2.559465 2.922560 2.845685 15 H 3.387203 2.155761 3.324376 3.844581 2.805377 16 H 3.005135 2.129096 3.280758 3.499816 3.894599 17 H 1.087078 2.145438 3.377784 2.167298 3.427689 18 H 2.167296 3.377781 2.145444 1.087077 3.898059 19 O 3.067597 2.931915 3.853478 3.555249 1.392866 20 O 3.555223 3.853429 2.931960 3.067618 2.259512 21 C 3.694646 3.935871 3.935926 3.694674 2.244542 22 H 4.756883 4.848378 4.848429 4.756908 2.863290 23 H 3.741738 4.300930 4.300975 3.741762 3.089247 6 7 8 9 10 6 H 0.000000 7 C 2.212284 0.000000 8 H 2.692465 1.081404 0.000000 9 H 4.484918 2.702992 2.635671 0.000000 10 H 2.635508 3.751187 4.484874 4.890672 0.000000 11 C 3.450934 2.845773 2.777644 2.218835 3.541367 12 H 3.433112 2.805586 2.340147 2.505040 4.211544 13 H 4.500331 3.894699 3.757071 2.585980 4.223328 14 C 2.777491 3.202008 3.450904 3.541362 2.218834 15 H 2.339881 3.333480 3.432912 4.211462 2.505054 16 H 3.756852 4.280418 4.500324 4.223404 2.585958 17 H 4.079355 3.898046 4.831939 4.268869 2.458065 18 H 4.831923 3.427733 4.079438 2.458071 4.268864 19 O 2.109947 2.259517 3.257672 4.539956 3.069246 20 O 3.257682 1.392859 2.109940 3.069338 4.539878 21 C 3.161927 2.244546 3.161917 4.312023 4.311925 22 H 3.563405 2.863283 3.563367 5.127979 5.127883 23 H 4.046434 3.089252 4.046433 4.650695 4.650613 11 12 13 14 15 11 C 0.000000 12 H 1.098320 0.000000 13 H 1.098724 1.746806 0.000000 14 C 1.557667 2.203808 2.181353 0.000000 15 H 2.203806 2.343542 2.897283 1.098321 0.000000 16 H 2.181357 2.897214 2.279765 1.098724 1.746803 17 H 4.009091 4.922977 4.541981 3.491886 4.289330 18 H 3.491873 4.289348 3.866738 4.009108 4.922926 19 O 4.375046 4.643692 5.404896 3.946701 4.024925 20 O 3.946759 4.025092 4.898655 4.374984 4.643487 21 C 4.822296 5.004719 5.825695 4.822233 5.004522 22 H 5.638748 5.653143 6.680483 5.638678 5.652928 23 H 5.375429 5.719590 6.290514 5.375381 5.719422 16 17 18 19 20 16 H 0.000000 17 H 3.866829 0.000000 18 H 4.542114 2.490685 0.000000 19 O 4.898594 3.222780 4.010667 0.000000 20 O 5.404883 4.010638 3.222815 2.288089 0.000000 21 C 5.825659 3.830960 3.831001 1.420512 1.420530 22 H 6.680424 4.888674 4.888710 2.074961 2.074964 23 H 6.290513 3.608637 3.608674 2.062524 2.062536 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093573 1.806980 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 -0.813569 0.705663 1.466777 2 6 0 -1.102784 1.366384 0.287007 3 6 0 -1.102860 -1.366398 0.286916 4 6 0 -0.813604 -0.705772 1.466731 5 6 0 0.755776 0.691728 -0.889921 6 1 0 0.450556 1.346308 -1.694781 7 6 0 0.755771 -0.691671 -0.889991 8 1 0 0.450583 -1.346157 -1.694940 9 1 0 -0.964049 -2.445346 0.238287 10 1 0 -0.963905 2.445326 0.238445 11 6 0 -2.082798 -0.778781 -0.707330 12 1 0 -1.882983 -1.171729 -1.713299 13 1 0 -3.087842 -1.139769 -0.448931 14 6 0 -2.082707 0.778886 -0.707327 15 1 0 -1.882737 1.171813 -1.713274 16 1 0 -3.087735 1.139996 -0.449041 17 1 0 -0.370238 1.245252 2.299868 18 1 0 -0.370296 -1.245433 2.299786 19 8 0 1.797168 1.144029 -0.083074 20 8 0 1.797138 -1.144060 -0.083173 21 6 0 2.587431 -0.000027 0.207567 22 1 0 3.494645 -0.000020 -0.422468 23 1 0 2.855616 -0.000077 1.267745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534207 0.9990792 0.9274534 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1486819792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000002 -0.000047 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001648 -0.000000974 0.000001336 2 6 0.000000398 0.000001085 -0.000002641 3 6 -0.000000240 -0.000000783 0.000000949 4 6 0.000000496 0.000000760 -0.000001705 5 6 0.000004505 0.000001228 0.000004775 6 1 0.000003318 -0.000000577 -0.000000444 7 6 0.000002218 0.000000406 0.000002409 8 1 -0.000000197 -0.000000305 0.000001503 9 1 0.000000393 0.000000085 -0.000000978 10 1 -0.000000767 0.000000018 0.000000008 11 6 0.000000132 0.000002810 -0.000001252 12 1 0.000001285 0.000000370 -0.000000930 13 1 -0.000000080 0.000000377 -0.000001872 14 6 -0.000001009 -0.000001978 -0.000001213 15 1 0.000000406 -0.000000084 -0.000001172 16 1 0.000000276 -0.000000735 -0.000001283 17 1 -0.000001901 -0.000000229 0.000000307 18 1 -0.000001495 -0.000000240 0.000000194 19 8 -0.000004732 0.000005382 -0.000000738 20 8 0.000002273 -0.000000538 0.000002301 21 6 -0.000002170 -0.000006322 -0.000002615 22 1 0.000000733 0.000000532 0.000002180 23 1 -0.000002194 -0.000000289 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006322 RMS 0.000001895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005088 RMS 0.000000974 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00065 0.00252 0.00338 0.00536 Eigenvalues --- 0.01346 0.01448 0.01498 0.01604 0.02310 Eigenvalues --- 0.02404 0.02533 0.02821 0.03211 0.03525 Eigenvalues --- 0.03624 0.04079 0.04362 0.04639 0.05166 Eigenvalues --- 0.05190 0.05470 0.06957 0.07200 0.07491 Eigenvalues --- 0.07504 0.07957 0.08525 0.09147 0.09443 Eigenvalues --- 0.09561 0.10278 0.10663 0.10967 0.11806 Eigenvalues --- 0.11868 0.12647 0.14570 0.18595 0.18965 Eigenvalues --- 0.23013 0.25511 0.25818 0.25894 0.28654 Eigenvalues --- 0.29202 0.29885 0.30412 0.31510 0.31912 Eigenvalues --- 0.31951 0.32780 0.33987 0.35267 0.35272 Eigenvalues --- 0.35974 0.36066 0.37541 0.38793 0.39142 Eigenvalues --- 0.41566 0.41599 0.43833 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56561 0.55968 0.17493 -0.17342 -0.15489 D67 R13 D33 D3 D56 1 0.15380 -0.12285 0.11733 -0.11680 0.11218 RFO step: Lambda0=1.826670759D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34825 0.00000 0.00000 0.00004 0.00004 4.34828 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34837 0.00000 0.00000 -0.00001 -0.00001 4.34836 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63213 -0.00001 0.00000 -0.00002 -0.00002 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68438 0.00000 0.00000 0.00003 0.00003 2.68441 R23 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68439 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09667 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10608 A7 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A8 1.64392 0.00000 0.00000 0.00001 0.00001 1.64393 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A11 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A12 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A13 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A14 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54603 0.00000 0.00000 0.00002 0.00002 1.54604 A20 1.86839 0.00000 0.00000 0.00000 0.00000 1.86839 A21 1.78483 0.00000 0.00000 0.00001 0.00001 1.78484 A22 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22088 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A25 1.86837 0.00000 0.00000 0.00000 0.00000 1.86837 A26 1.54609 0.00000 0.00000 -0.00003 -0.00003 1.54606 A27 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A28 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A29 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A32 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88598 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A43 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A44 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A45 1.87260 0.00000 0.00000 0.00001 0.00001 1.87261 A46 1.91796 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91219 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D2 -2.98723 0.00000 0.00000 0.00000 0.00000 -2.98723 D3 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73968 0.00000 0.00000 0.00001 0.00001 1.73969 D5 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D6 -2.81021 0.00000 0.00000 0.00002 0.00002 -2.81019 D7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D8 2.89297 0.00000 0.00000 0.00000 0.00000 2.89297 D9 -2.89298 0.00000 0.00000 -0.00002 -0.00002 -2.89300 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -3.03986 0.00000 0.00000 0.00003 0.00003 -3.03982 D12 0.99651 0.00000 0.00000 0.00004 0.00004 0.99656 D13 -1.00144 0.00000 0.00000 0.00004 0.00004 -1.00140 D14 -0.92571 0.00000 0.00000 0.00003 0.00003 -0.92568 D15 3.11066 0.00000 0.00000 0.00005 0.00005 3.11070 D16 1.11270 0.00000 0.00000 0.00004 0.00004 1.11274 D17 1.11975 0.00000 0.00000 0.00004 0.00004 1.11978 D18 -1.12707 0.00000 0.00000 0.00005 0.00005 -1.12702 D19 -3.12503 0.00000 0.00000 0.00005 0.00005 -3.12498 D20 -0.55041 0.00000 0.00000 -0.00001 -0.00001 -0.55042 D21 -2.72535 0.00000 0.00000 -0.00002 -0.00002 -2.72537 D22 1.55817 0.00000 0.00000 -0.00002 -0.00002 1.55815 D23 1.21350 0.00000 0.00000 -0.00002 -0.00002 1.21348 D24 -0.96144 0.00000 0.00000 -0.00002 -0.00002 -0.96147 D25 -2.96111 0.00000 0.00000 -0.00003 -0.00003 -2.96114 D26 3.00538 0.00000 0.00000 0.00001 0.00001 3.00539 D27 0.83044 0.00000 0.00000 0.00000 0.00000 0.83044 D28 -1.16923 0.00000 0.00000 0.00000 0.00000 -1.16923 D29 1.15233 0.00000 0.00000 0.00001 0.00001 1.15235 D30 -1.73970 0.00000 0.00000 -0.00001 -0.00001 -1.73971 D31 2.98725 0.00000 0.00000 0.00000 0.00000 2.98725 D32 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09519 D33 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D34 2.81017 0.00000 0.00000 0.00000 0.00000 2.81017 D35 -0.99651 0.00000 0.00000 0.00005 0.00005 -0.99646 D36 3.03986 0.00000 0.00000 0.00005 0.00005 3.03991 D37 1.00144 0.00000 0.00000 0.00006 0.00006 1.00149 D38 -3.11065 0.00000 0.00000 0.00004 0.00004 -3.11061 D39 0.92571 0.00000 0.00000 0.00005 0.00005 0.92576 D40 -1.11271 0.00000 0.00000 0.00005 0.00005 -1.11266 D41 1.12705 0.00000 0.00000 0.00005 0.00005 1.12710 D42 -1.11976 0.00000 0.00000 0.00005 0.00005 -1.11971 D43 3.12500 0.00000 0.00000 0.00005 0.00005 3.12505 D44 2.72550 0.00000 0.00000 -0.00002 -0.00002 2.72548 D45 -1.55801 0.00000 0.00000 -0.00002 -0.00002 -1.55803 D46 0.55055 0.00000 0.00000 -0.00001 -0.00001 0.55053 D47 0.96161 0.00000 0.00000 -0.00002 -0.00002 0.96159 D48 2.96128 0.00000 0.00000 -0.00002 -0.00002 2.96126 D49 -1.21335 0.00000 0.00000 -0.00002 -0.00002 -1.21337 D50 -0.83034 0.00000 0.00000 0.00001 0.00001 -0.83034 D51 1.16933 0.00000 0.00000 0.00001 0.00001 1.16934 D52 -3.00530 0.00000 0.00000 0.00001 0.00001 -3.00529 D53 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D54 1.77289 0.00000 0.00000 -0.00008 -0.00008 1.77280 D55 -1.91792 0.00000 0.00000 -0.00006 -0.00006 -1.91798 D56 -1.77284 0.00000 0.00000 -0.00006 -0.00006 -1.77290 D57 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D58 2.59243 0.00000 0.00000 -0.00007 -0.00007 2.59236 D59 1.91794 0.00000 0.00000 -0.00004 -0.00004 1.91789 D60 -2.59236 0.00000 0.00000 -0.00007 -0.00007 -2.59244 D61 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D62 2.16060 0.00000 0.00000 0.00009 0.00009 2.16069 D63 -2.47182 0.00000 0.00000 0.00012 0.00012 -2.47171 D64 0.18710 0.00000 0.00000 0.00009 0.00009 0.18719 D65 -2.16060 0.00000 0.00000 -0.00002 -0.00002 -2.16061 D66 -0.18713 0.00000 0.00000 -0.00001 -0.00001 -0.18714 D67 2.47177 0.00000 0.00000 0.00001 0.00001 2.47177 D68 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D69 2.16722 0.00000 0.00000 0.00002 0.00002 2.16723 D70 -2.09742 0.00000 0.00000 0.00002 0.00002 -2.09740 D71 -2.16741 0.00000 0.00000 0.00001 0.00001 -2.16740 D72 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D73 2.01844 0.00000 0.00000 0.00002 0.00002 2.01846 D74 2.09722 0.00000 0.00000 0.00001 0.00001 2.09723 D75 -2.01866 0.00000 0.00000 0.00002 0.00002 -2.01864 D76 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D77 -0.30135 0.00000 0.00000 -0.00010 -0.00010 -0.30145 D78 1.78333 0.00000 0.00000 -0.00009 -0.00009 1.78324 D79 -2.37596 0.00000 0.00000 -0.00009 -0.00009 -2.37605 D80 0.30136 0.00000 0.00000 0.00007 0.00007 0.30143 D81 -1.78332 0.00000 0.00000 0.00007 0.00007 -1.78326 D82 2.37597 0.00000 0.00000 0.00005 0.00005 2.37602 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-7.503416D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R14 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R16 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.1306 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.317 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0004 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.6697 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.4791 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.1898 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9485 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.3158 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.0003 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6685 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.4816 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.1913 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9486 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.541 -DE/DX = 0.0 ! ! A17 A(1,4,18) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,18) 120.131 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.5809 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.0511 -DE/DX = 0.0 ! ! A21 A(2,5,19) 102.2631 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.2481 -DE/DX = 0.0 ! ! A23 A(6,5,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(7,5,19) 108.951 -DE/DX = 0.0 ! ! A25 A(3,7,5) 107.0497 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.5842 -DE/DX = 0.0 ! ! A27 A(3,7,20) 102.2626 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.2473 -DE/DX = 0.0 ! ! A29 A(5,7,20) 108.951 -DE/DX = 0.0 ! ! A30 A(8,7,20) 116.4616 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.1652 -DE/DX = 0.0 ! ! A32 A(3,11,13) 108.0577 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8253 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3239 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.9629 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.1841 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8252 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.1643 -DE/DX = 0.0 ! ! A39 A(2,14,16) 108.0587 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.9628 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.1844 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3235 -DE/DX = 0.0 ! ! A43 A(5,19,21) 105.8388 -DE/DX = 0.0 ! ! A44 A(7,20,21) 105.8385 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.292 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8907 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5618 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8898 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5615 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5831 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0251 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.1557 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2856 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 99.6761 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -5.4545 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -161.0132 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) 165.7549 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -165.7554 -DE/DX = 0.0 ! ! D10 D(17,1,4,18) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -174.171 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.096 -DE/DX = 0.0 ! ! D13 D(1,2,5,19) -57.3785 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0395 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2274 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 63.7529 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 64.1567 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.5763 -DE/DX = 0.0 ! ! D19 D(14,2,5,19) -179.0508 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5362 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.151 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.2764 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.5282 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -55.0867 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.6592 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1955 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5807 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.9919 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0238 -DE/DX = 0.0 ! ! D30 D(7,3,4,18) -99.6773 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1566 -DE/DX = 0.0 ! ! D32 D(9,3,4,18) 5.4556 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2878 -DE/DX = 0.0 ! ! D34 D(11,3,4,18) 161.0112 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.0957 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 174.1711 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 57.3781 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.2273 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 53.0395 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -63.7535 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.5755 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -64.1577 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 179.0493 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1597 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.2675 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5439 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.0959 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.6687 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.5198 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5751 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9977 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.1908 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.0001 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 101.5788 -DE/DX = 0.0 ! ! D55 D(2,5,7,20) -109.8888 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -101.576 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0029 -DE/DX = 0.0 ! ! D58 D(6,5,7,20) 148.5353 -DE/DX = 0.0 ! ! D59 D(19,5,7,3) 109.8898 -DE/DX = 0.0 ! ! D60 D(19,5,7,8) -148.5313 -DE/DX = 0.0 ! ! D61 D(19,5,7,20) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,5,19,21) 123.7932 -DE/DX = 0.0 ! ! D63 D(6,5,19,21) -141.6251 -DE/DX = 0.0 ! ! D64 D(7,5,19,21) 10.7202 -DE/DX = 0.0 ! ! D65 D(3,7,20,21) -123.793 -DE/DX = 0.0 ! ! D66 D(5,7,20,21) -10.7218 -DE/DX = 0.0 ! ! D67 D(8,7,20,21) 141.6217 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0049 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 124.1724 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.1733 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -124.1835 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0062 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.6481 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.1619 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.6608 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0065 -DE/DX = 0.0 ! ! D77 D(5,19,21,20) -17.266 -DE/DX = 0.0 ! ! D78 D(5,19,21,22) 102.177 -DE/DX = 0.0 ! ! D79 D(5,19,21,23) -136.1323 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) 17.2667 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) -102.177 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) 136.1331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784969 0.704978 1.529523 2 6 0 -1.107647 1.366291 0.358797 3 6 0 -1.107905 -1.366490 0.357374 4 6 0 -0.785098 -0.706457 1.528789 5 6 0 0.716572 0.692115 -0.870952 6 1 0 0.388580 1.347105 -1.666466 7 6 0 0.716473 -0.691284 -0.871696 8 1 0 0.388425 -1.345360 -1.667939 9 1 0 -0.970607 -2.445421 0.304282 10 1 0 -0.970137 2.445250 0.306823 11 6 0 -2.115742 -0.778336 -0.608252 12 1 0 -1.944704 -1.170802 -1.619699 13 1 0 -3.113037 -1.139398 -0.321491 14 6 0 -2.115549 0.779331 -0.607492 15 1 0 -1.944304 1.172740 -1.618538 16 1 0 -3.112784 1.140367 -0.320491 17 1 0 -0.318039 1.244136 2.349903 18 1 0 -0.318263 -1.246549 2.348607 19 8 0 1.780565 1.143967 -0.093892 20 8 0 1.780382 -1.144121 -0.095106 21 6 0 2.578716 -0.000272 0.173550 22 1 0 3.467604 -0.000003 -0.482084 23 1 0 2.877007 -0.000855 1.225655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401915 2.732781 0.000000 4 C 1.411435 2.401916 1.382773 0.000000 5 C 2.831443 2.300993 3.012533 3.157495 0.000000 6 H 3.464663 2.518085 3.701215 3.975461 1.081403 7 C 3.157487 3.012497 2.301059 2.831479 1.383399 8 H 3.975487 3.701208 2.518202 3.464740 2.212278 9 H 3.385364 3.814565 1.088927 2.134907 3.751251 10 H 2.134907 1.088927 3.814564 3.385365 2.702891 11 C 2.922543 2.559466 1.514628 2.518477 3.202068 12 H 3.844624 3.324448 2.155770 3.387223 3.333688 13 H 3.499696 3.280680 2.129081 3.005041 4.280450 14 C 2.518492 1.514629 2.559465 2.922560 2.845685 15 H 3.387203 2.155761 3.324376 3.844581 2.805377 16 H 3.005135 2.129096 3.280758 3.499816 3.894599 17 H 1.087078 2.145438 3.377784 2.167298 3.427689 18 H 2.167296 3.377781 2.145444 1.087077 3.898059 19 O 3.067597 2.931915 3.853478 3.555249 1.392866 20 O 3.555223 3.853429 2.931960 3.067618 2.259512 21 C 3.694646 3.935871 3.935926 3.694674 2.244542 22 H 4.756883 4.848378 4.848429 4.756908 2.863290 23 H 3.741738 4.300930 4.300975 3.741762 3.089247 6 7 8 9 10 6 H 0.000000 7 C 2.212284 0.000000 8 H 2.692465 1.081404 0.000000 9 H 4.484918 2.702992 2.635671 0.000000 10 H 2.635508 3.751187 4.484874 4.890672 0.000000 11 C 3.450934 2.845773 2.777644 2.218835 3.541367 12 H 3.433112 2.805586 2.340147 2.505040 4.211544 13 H 4.500331 3.894699 3.757071 2.585980 4.223328 14 C 2.777491 3.202008 3.450904 3.541362 2.218834 15 H 2.339881 3.333480 3.432912 4.211462 2.505054 16 H 3.756852 4.280418 4.500324 4.223404 2.585958 17 H 4.079355 3.898046 4.831939 4.268869 2.458065 18 H 4.831923 3.427733 4.079438 2.458071 4.268864 19 O 2.109947 2.259517 3.257672 4.539956 3.069246 20 O 3.257682 1.392859 2.109940 3.069338 4.539878 21 C 3.161927 2.244546 3.161917 4.312023 4.311925 22 H 3.563405 2.863283 3.563367 5.127979 5.127883 23 H 4.046434 3.089252 4.046433 4.650695 4.650613 11 12 13 14 15 11 C 0.000000 12 H 1.098320 0.000000 13 H 1.098724 1.746806 0.000000 14 C 1.557667 2.203808 2.181353 0.000000 15 H 2.203806 2.343542 2.897283 1.098321 0.000000 16 H 2.181357 2.897214 2.279765 1.098724 1.746803 17 H 4.009091 4.922977 4.541981 3.491886 4.289330 18 H 3.491873 4.289348 3.866738 4.009108 4.922926 19 O 4.375046 4.643692 5.404896 3.946701 4.024925 20 O 3.946759 4.025092 4.898655 4.374984 4.643487 21 C 4.822296 5.004719 5.825695 4.822233 5.004522 22 H 5.638748 5.653143 6.680483 5.638678 5.652928 23 H 5.375429 5.719590 6.290514 5.375381 5.719422 16 17 18 19 20 16 H 0.000000 17 H 3.866829 0.000000 18 H 4.542114 2.490685 0.000000 19 O 4.898594 3.222780 4.010667 0.000000 20 O 5.404883 4.010638 3.222815 2.288089 0.000000 21 C 5.825659 3.830960 3.831001 1.420512 1.420530 22 H 6.680424 4.888674 4.888710 2.074961 2.074964 23 H 6.290513 3.608637 3.608674 2.062524 2.062536 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093573 1.806980 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 -0.813569 0.705663 1.466777 2 6 0 -1.102784 1.366384 0.287007 3 6 0 -1.102860 -1.366398 0.286916 4 6 0 -0.813604 -0.705772 1.466731 5 6 0 0.755776 0.691728 -0.889921 6 1 0 0.450556 1.346308 -1.694781 7 6 0 0.755771 -0.691671 -0.889991 8 1 0 0.450583 -1.346157 -1.694940 9 1 0 -0.964049 -2.445346 0.238287 10 1 0 -0.963905 2.445326 0.238445 11 6 0 -2.082798 -0.778781 -0.707330 12 1 0 -1.882983 -1.171729 -1.713299 13 1 0 -3.087842 -1.139769 -0.448931 14 6 0 -2.082707 0.778886 -0.707327 15 1 0 -1.882737 1.171813 -1.713274 16 1 0 -3.087735 1.139996 -0.449041 17 1 0 -0.370238 1.245252 2.299868 18 1 0 -0.370296 -1.245433 2.299786 19 8 0 1.797168 1.144029 -0.083074 20 8 0 1.797138 -1.144060 -0.083173 21 6 0 2.587431 -0.000027 0.207567 22 1 0 3.494645 -0.000020 -0.422468 23 1 0 2.855616 -0.000077 1.267745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534207 0.9990792 0.9274534 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80347 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863739 0.567561 -0.040454 0.513840 -0.014279 -0.000241 2 C 0.567561 4.996749 -0.023076 -0.040452 0.108685 -0.025388 3 C -0.040454 -0.023076 4.996743 0.567558 -0.005097 0.001566 4 C 0.513840 -0.040452 0.567558 4.863748 -0.027139 0.001155 5 C -0.014279 0.108685 -0.005097 -0.027139 4.925830 0.363411 6 H -0.000241 -0.025388 0.001566 0.001155 0.363411 0.566948 7 C -0.027139 -0.005101 0.108682 -0.014276 0.511382 -0.045550 8 H 0.001155 0.001566 -0.025382 -0.000242 -0.045551 -0.000242 9 H 0.007059 0.000197 0.361728 -0.038391 0.000944 -0.000045 10 H -0.038390 0.361727 0.000197 0.007059 -0.008927 0.000007 11 C -0.030116 -0.035091 0.371239 -0.024796 -0.008677 0.000177 12 H 0.000899 0.001629 -0.037706 0.003490 0.000464 -0.000510 13 H 0.001828 0.002205 -0.034291 -0.005807 0.000388 0.000014 14 C -0.024796 0.371240 -0.035091 -0.030118 -0.016333 -0.002067 15 H 0.003489 -0.037712 0.001629 0.000899 -0.005290 0.007914 16 H -0.005805 -0.034288 0.002206 0.001827 0.002107 -0.000275 17 H 0.366954 -0.049076 0.005863 -0.050071 0.000046 -0.000105 18 H -0.050070 0.005863 -0.049076 0.366954 0.000247 0.000012 19 O 0.001624 -0.020448 -0.000063 0.002495 0.232649 -0.034864 20 O 0.002495 -0.000063 -0.020446 0.001624 -0.040897 0.002095 21 C 0.002094 0.001062 0.001062 0.002094 -0.062511 0.005511 22 H 0.000173 -0.000104 -0.000104 0.000173 0.005053 0.000721 23 H -0.000027 0.000223 0.000223 -0.000027 0.005086 -0.000316 7 8 9 10 11 12 1 C -0.027139 0.001155 0.007059 -0.038390 -0.030116 0.000899 2 C -0.005101 0.001566 0.000197 0.361727 -0.035091 0.001629 3 C 0.108682 -0.025382 0.361728 0.000197 0.371239 -0.037706 4 C -0.014276 -0.000242 -0.038391 0.007059 -0.024796 0.003490 5 C 0.511382 -0.045551 0.000944 -0.008927 -0.008677 0.000464 6 H -0.045550 -0.000242 -0.000045 0.000007 0.000177 -0.000510 7 C 4.925812 0.363414 -0.008924 0.000945 -0.016330 -0.005287 8 H 0.363414 0.566947 0.000007 -0.000045 -0.002065 0.007910 9 H -0.008924 0.000007 0.610157 -0.000003 -0.053191 -0.001212 10 H 0.000945 -0.000045 -0.000003 0.610156 0.005215 -0.000165 11 C -0.016330 -0.002065 -0.053191 0.005215 5.075077 0.356912 12 H -0.005287 0.007910 -0.001212 -0.000165 0.356912 0.625242 13 H 0.002106 -0.000275 -0.000542 -0.000109 0.368642 -0.043449 14 C -0.008677 0.000177 0.005215 -0.053191 0.329148 -0.028744 15 H 0.000464 -0.000511 -0.000165 -0.001211 -0.028744 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000543 -0.035153 0.004711 17 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 18 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 19 O -0.040897 0.002095 -0.000014 0.000695 0.000172 -0.000004 20 O 0.232653 -0.034866 0.000694 -0.000014 0.000367 0.000142 21 C -0.062512 0.005511 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005053 0.000721 0.000000 0.000000 0.000003 0.000001 23 H 0.005085 -0.000316 0.000003 0.000003 -0.000003 -0.000001 13 14 15 16 17 18 1 C 0.001828 -0.024796 0.003489 -0.005805 0.366954 -0.050070 2 C 0.002205 0.371240 -0.037712 -0.034288 -0.049076 0.005863 3 C -0.034291 -0.035091 0.001629 0.002206 0.005863 -0.049076 4 C -0.005807 -0.030118 0.000899 0.001827 -0.050071 0.366954 5 C 0.000388 -0.016333 -0.005290 0.002107 0.000046 0.000247 6 H 0.000014 -0.002067 0.007914 -0.000275 -0.000105 0.000012 7 C 0.002106 -0.008677 0.000464 0.000388 0.000247 0.000046 8 H -0.000275 0.000177 -0.000511 0.000014 0.000012 -0.000105 9 H -0.000542 0.005215 -0.000165 -0.000109 -0.000146 -0.007911 10 H -0.000109 -0.053191 -0.001211 -0.000543 -0.007911 -0.000146 11 C 0.368642 0.329148 -0.028744 -0.035153 -0.000116 0.005622 12 H -0.043449 -0.028744 -0.011487 0.004711 0.000016 -0.000185 13 H 0.601475 -0.035154 0.004711 -0.010679 -0.000002 -0.000064 14 C -0.035154 5.075086 0.356910 0.368639 0.005622 -0.000116 15 H 0.004711 0.356910 0.625252 -0.043450 -0.000185 0.000016 16 H -0.010679 0.368639 -0.043450 0.601474 -0.000064 -0.000002 17 H -0.000002 0.005622 -0.000185 -0.000064 0.612035 -0.007056 18 H -0.000064 -0.000116 0.000016 -0.000002 -0.007056 0.612034 19 O -0.000001 0.000367 0.000142 -0.000024 0.000455 -0.000013 20 O -0.000024 0.000172 -0.000004 -0.000001 -0.000013 0.000455 21 C 0.000000 0.000003 -0.000011 0.000000 0.000109 0.000109 22 H 0.000000 0.000003 0.000001 0.000000 0.000002 0.000002 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000088 0.000088 19 20 21 22 23 1 C 0.001624 0.002495 0.002094 0.000173 -0.000027 2 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020446 0.001062 -0.000104 0.000223 4 C 0.002495 0.001624 0.002094 0.000173 -0.000027 5 C 0.232649 -0.040897 -0.062511 0.005053 0.005086 6 H -0.034864 0.002095 0.005511 0.000721 -0.000316 7 C -0.040897 0.232653 -0.062512 0.005053 0.005085 8 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 9 H -0.000014 0.000694 -0.000074 0.000000 0.000003 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000172 0.000367 0.000003 0.000003 -0.000003 12 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 0.000003 -0.000003 15 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H 0.000455 -0.000013 0.000109 0.000002 0.000088 18 H -0.000013 0.000455 0.000109 0.000002 0.000088 19 O 8.198871 -0.046016 0.265672 -0.050470 -0.034083 20 O -0.046016 8.198871 0.265667 -0.050469 -0.034082 21 C 0.265672 0.265667 4.653391 0.344926 0.370047 22 H -0.050470 -0.050469 0.344926 0.685952 -0.067650 23 H -0.034083 -0.034082 0.370047 -0.067650 0.603084 Mulliken charges: 1 1 C -0.101592 2 C -0.147908 3 C -0.147907 4 C -0.101597 5 C 0.078410 6 H 0.160072 7 C 0.078415 8 H 0.160069 9 H 0.124723 10 H 0.124725 11 C -0.278294 12 H 0.127346 13 H 0.149027 14 C -0.278293 15 H 0.127343 16 H 0.149025 17 H 0.123298 18 H 0.123298 19 O -0.478339 20 O -0.478341 21 C 0.207929 22 H 0.126015 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C -0.023183 3 C -0.023184 4 C 0.021700 5 C 0.238482 7 C 0.238484 11 C -0.001920 14 C -0.001925 19 O -0.478339 20 O -0.478341 21 C 0.486521 Electronic spatial extent (au): = 1485.1412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8578 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7682 YYY= 0.0006 ZZZ= -0.9049 XYY= -4.0792 XXY= -0.0004 XXZ= 0.4506 XZZ= 11.0208 YZZ= -0.0006 YYZ= -2.8065 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8707 YYYY= -453.5189 ZZZZ= -374.8219 XXXY= -0.0025 XXXZ= 18.8564 YYYX= 0.0010 YYYZ= -0.0003 ZZZX= 10.3965 ZZZY= 0.0015 XXYY= -281.2158 XXZZ= -255.2223 YYZZ= -134.5004 XXYZ= -0.0007 YYXZ= 1.1869 ZZXY= 0.0000 N-N= 6.491486819792D+02 E-N=-2.463405119789D+03 KE= 4.958692725971D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|LEM215|30-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7849686666 ,0.7049776463,1.5295226453|C,-1.1076468767,1.3662910719,0.3587968058|C ,-1.1079045301,-1.3664900119,0.3573742969|C,-0.7850983052,-0.706456698 7,1.528789024|C,0.7165715196,0.6921154633,-0.8709520565|H,0.3885798084 ,1.3471047997,-1.6664663291|C,0.7164732323,-0.6912836991,-0.8716959833 |H,0.38842489,-1.345359643,-1.6679392652|H,-0.9706071088,-2.4454212668 ,0.3042823694|H,-0.9701368849,2.4452498603,0.3068227053|C,-2.115742295 9,-0.7783356791,-0.6082523063|H,-1.944704482,-1.1708021118,-1.61969872 82|H,-3.1130369387,-1.1393981748,-0.3214906211|C,-2.1155485916,0.77933 06261,-0.6074915593|H,-1.9443035619,1.1727396842,-1.6185375346|H,-3.11 27840041,1.1403665631,-0.3204908501|H,-0.3180394963,1.2441356938,2.349 9029162|H,-0.3182629036,-1.2465490598,2.348607344|O,1.7805652749,1.143 9674996,-0.0938922127|O,1.7803823689,-1.1441214299,-0.0951062069|C,2.5 787160289,-0.0002720425,0.1735504044|H,3.4676044726,-0.0000031778,-0.4 820843588|H,2.8770070505,-0.0008549133,1.2256545008||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.4905865|RMSD=7.332e-009|RMSF=1.895e-006|Dipo le=-0.062383,0.0002552,-0.4248594|Quadrupole=0.4504329,-1.7111208,1.26 06879,-0.0012271,2.1265143,-0.0017339|PG=C01 [X(C9H12O2)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 1 hours 46 minutes 30.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 15:15:54 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7849686666,0.7049776463,1.5295226453 C,0,-1.1076468767,1.3662910719,0.3587968058 C,0,-1.1079045301,-1.3664900119,0.3573742969 C,0,-0.7850983052,-0.7064566987,1.528789024 C,0,0.7165715196,0.6921154633,-0.8709520565 H,0,0.3885798084,1.3471047997,-1.6664663291 C,0,0.7164732323,-0.6912836991,-0.8716959833 H,0,0.38842489,-1.345359643,-1.6679392652 H,0,-0.9706071088,-2.4454212668,0.3042823694 H,0,-0.9701368849,2.4452498603,0.3068227053 C,0,-2.1157422959,-0.7783356791,-0.6082523063 H,0,-1.944704482,-1.1708021118,-1.6196987282 H,0,-3.1130369387,-1.1393981748,-0.3214906211 C,0,-2.1155485916,0.7793306261,-0.6074915593 H,0,-1.9443035619,1.1727396842,-1.6185375346 H,0,-3.1127840041,1.1403665631,-0.3204908501 H,0,-0.3180394963,1.2441356938,2.3499029162 H,0,-0.3182629036,-1.2465490598,2.348607344 O,0,1.7805652749,1.1439674996,-0.0938922127 O,0,1.7803823689,-1.1441214299,-0.0951062069 C,0,2.5787160289,-0.0002720425,0.1735504044 H,0,3.4676044726,-0.0000031778,-0.4820843588 H,0,2.8770070505,-0.0008549133,1.2256545008 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5412 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.1306 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 119.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.317 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0004 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.6697 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 99.4791 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 94.1898 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.9485 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.3158 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.0003 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.6685 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 99.4816 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 94.1913 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.9486 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.541 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 120.131 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 88.5809 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.0511 calculate D2E/DX2 analytically ! ! A21 A(2,5,19) 102.2631 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 127.2481 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 116.4617 calculate D2E/DX2 analytically ! ! A24 A(7,5,19) 108.951 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.0497 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 88.5842 calculate D2E/DX2 analytically ! ! A27 A(3,7,20) 102.2626 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 127.2473 calculate D2E/DX2 analytically ! ! A29 A(5,7,20) 108.951 calculate D2E/DX2 analytically ! ! A30 A(8,7,20) 116.4616 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 110.1652 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 108.0577 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8253 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.3239 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.9629 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.1841 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8252 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 110.1643 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 108.0587 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.9628 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.1844 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3235 calculate D2E/DX2 analytically ! ! A43 A(5,19,21) 105.8388 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 105.8385 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.292 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8907 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5618 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8898 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5615 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5831 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.0251 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.1557 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 33.2856 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 99.6761 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -5.4545 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -161.0132 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,18) 165.7549 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -165.7554 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,18) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -174.171 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.096 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,19) -57.3785 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -53.0395 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.2274 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 63.7529 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 64.1567 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.5763 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,19) -179.0508 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -31.5362 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -156.151 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 89.2764 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 69.5282 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -55.0867 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -169.6592 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.1955 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.5807 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -66.9919 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.0238 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,18) -99.6773 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 171.1566 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,18) 5.4556 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -33.2878 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,18) 161.0112 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.0957 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 174.1711 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 57.3781 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.2273 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 53.0395 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,20) -63.7535 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.5755 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -64.1577 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,20) 179.0493 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 156.1597 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -89.2675 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 31.5439 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 55.0959 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 169.6687 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -69.5198 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -47.5751 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 66.9977 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -172.1908 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 101.5788 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,20) -109.8888 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -101.576 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) 0.0029 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,20) 148.5353 calculate D2E/DX2 analytically ! ! D59 D(19,5,7,3) 109.8898 calculate D2E/DX2 analytically ! ! D60 D(19,5,7,8) -148.5313 calculate D2E/DX2 analytically ! ! D61 D(19,5,7,20) 0.0011 calculate D2E/DX2 analytically ! ! D62 D(2,5,19,21) 123.7932 calculate D2E/DX2 analytically ! ! D63 D(6,5,19,21) -141.6251 calculate D2E/DX2 analytically ! ! D64 D(7,5,19,21) 10.7202 calculate D2E/DX2 analytically ! ! D65 D(3,7,20,21) -123.793 calculate D2E/DX2 analytically ! ! D66 D(5,7,20,21) -10.7218 calculate D2E/DX2 analytically ! ! D67 D(8,7,20,21) 141.6217 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0049 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 124.1724 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.1733 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -124.1835 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) -0.0062 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.6481 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.1619 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.6608 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0065 calculate D2E/DX2 analytically ! ! D77 D(5,19,21,20) -17.266 calculate D2E/DX2 analytically ! ! D78 D(5,19,21,22) 102.177 calculate D2E/DX2 analytically ! ! D79 D(5,19,21,23) -136.1323 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) 17.2667 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) -102.177 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) 136.1331 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 -0.784969 0.704978 1.529523 2 6 0 -1.107647 1.366291 0.358797 3 6 0 -1.107905 -1.366490 0.357374 4 6 0 -0.785098 -0.706457 1.528789 5 6 0 0.716572 0.692115 -0.870952 6 1 0 0.388580 1.347105 -1.666466 7 6 0 0.716473 -0.691284 -0.871696 8 1 0 0.388425 -1.345360 -1.667939 9 1 0 -0.970607 -2.445421 0.304282 10 1 0 -0.970137 2.445250 0.306823 11 6 0 -2.115742 -0.778336 -0.608252 12 1 0 -1.944704 -1.170802 -1.619699 13 1 0 -3.113037 -1.139398 -0.321491 14 6 0 -2.115549 0.779331 -0.607492 15 1 0 -1.944304 1.172740 -1.618538 16 1 0 -3.112784 1.140367 -0.320491 17 1 0 -0.318039 1.244136 2.349903 18 1 0 -0.318263 -1.246549 2.348607 19 8 0 1.780565 1.143967 -0.093892 20 8 0 1.780382 -1.144121 -0.095106 21 6 0 2.578716 -0.000272 0.173550 22 1 0 3.467604 -0.000003 -0.482084 23 1 0 2.877007 -0.000855 1.225655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401915 2.732781 0.000000 4 C 1.411435 2.401916 1.382773 0.000000 5 C 2.831443 2.300993 3.012533 3.157495 0.000000 6 H 3.464663 2.518085 3.701215 3.975461 1.081403 7 C 3.157487 3.012497 2.301059 2.831479 1.383399 8 H 3.975487 3.701208 2.518202 3.464740 2.212278 9 H 3.385364 3.814565 1.088927 2.134907 3.751251 10 H 2.134907 1.088927 3.814564 3.385365 2.702891 11 C 2.922543 2.559466 1.514628 2.518477 3.202068 12 H 3.844624 3.324448 2.155770 3.387223 3.333688 13 H 3.499696 3.280680 2.129081 3.005041 4.280450 14 C 2.518492 1.514629 2.559465 2.922560 2.845685 15 H 3.387203 2.155761 3.324376 3.844581 2.805377 16 H 3.005135 2.129096 3.280758 3.499816 3.894599 17 H 1.087078 2.145438 3.377784 2.167298 3.427689 18 H 2.167296 3.377781 2.145444 1.087077 3.898059 19 O 3.067597 2.931915 3.853478 3.555249 1.392866 20 O 3.555223 3.853429 2.931960 3.067618 2.259512 21 C 3.694646 3.935871 3.935926 3.694674 2.244542 22 H 4.756883 4.848378 4.848429 4.756908 2.863290 23 H 3.741738 4.300930 4.300975 3.741762 3.089247 6 7 8 9 10 6 H 0.000000 7 C 2.212284 0.000000 8 H 2.692465 1.081404 0.000000 9 H 4.484918 2.702992 2.635671 0.000000 10 H 2.635508 3.751187 4.484874 4.890672 0.000000 11 C 3.450934 2.845773 2.777644 2.218835 3.541367 12 H 3.433112 2.805586 2.340147 2.505040 4.211544 13 H 4.500331 3.894699 3.757071 2.585980 4.223328 14 C 2.777491 3.202008 3.450904 3.541362 2.218834 15 H 2.339881 3.333480 3.432912 4.211462 2.505054 16 H 3.756852 4.280418 4.500324 4.223404 2.585958 17 H 4.079355 3.898046 4.831939 4.268869 2.458065 18 H 4.831923 3.427733 4.079438 2.458071 4.268864 19 O 2.109947 2.259517 3.257672 4.539956 3.069246 20 O 3.257682 1.392859 2.109940 3.069338 4.539878 21 C 3.161927 2.244546 3.161917 4.312023 4.311925 22 H 3.563405 2.863283 3.563367 5.127979 5.127883 23 H 4.046434 3.089252 4.046433 4.650695 4.650613 11 12 13 14 15 11 C 0.000000 12 H 1.098320 0.000000 13 H 1.098724 1.746806 0.000000 14 C 1.557667 2.203808 2.181353 0.000000 15 H 2.203806 2.343542 2.897283 1.098321 0.000000 16 H 2.181357 2.897214 2.279765 1.098724 1.746803 17 H 4.009091 4.922977 4.541981 3.491886 4.289330 18 H 3.491873 4.289348 3.866738 4.009108 4.922926 19 O 4.375046 4.643692 5.404896 3.946701 4.024925 20 O 3.946759 4.025092 4.898655 4.374984 4.643487 21 C 4.822296 5.004719 5.825695 4.822233 5.004522 22 H 5.638748 5.653143 6.680483 5.638678 5.652928 23 H 5.375429 5.719590 6.290514 5.375381 5.719422 16 17 18 19 20 16 H 0.000000 17 H 3.866829 0.000000 18 H 4.542114 2.490685 0.000000 19 O 4.898594 3.222780 4.010667 0.000000 20 O 5.404883 4.010638 3.222815 2.288089 0.000000 21 C 5.825659 3.830960 3.831001 1.420512 1.420530 22 H 6.680424 4.888674 4.888710 2.074961 2.074964 23 H 6.290513 3.608637 3.608674 2.062524 2.062536 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093573 1.806980 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 -0.813569 0.705663 1.466777 2 6 0 -1.102784 1.366384 0.287007 3 6 0 -1.102860 -1.366398 0.286916 4 6 0 -0.813604 -0.705772 1.466731 5 6 0 0.755776 0.691728 -0.889921 6 1 0 0.450556 1.346308 -1.694781 7 6 0 0.755771 -0.691671 -0.889991 8 1 0 0.450583 -1.346157 -1.694940 9 1 0 -0.964049 -2.445346 0.238287 10 1 0 -0.963905 2.445326 0.238445 11 6 0 -2.082798 -0.778781 -0.707330 12 1 0 -1.882983 -1.171729 -1.713299 13 1 0 -3.087842 -1.139769 -0.448931 14 6 0 -2.082707 0.778886 -0.707327 15 1 0 -1.882737 1.171813 -1.713274 16 1 0 -3.087735 1.139996 -0.449041 17 1 0 -0.370238 1.245252 2.299868 18 1 0 -0.370296 -1.245433 2.299786 19 8 0 1.797168 1.144029 -0.083074 20 8 0 1.797138 -1.144060 -0.083173 21 6 0 2.587431 -0.000027 0.207567 22 1 0 3.494645 -0.000020 -0.422468 23 1 0 2.855616 -0.000077 1.267745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534207 0.9990792 0.9274534 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1486819792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.99D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.81D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80347 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863739 0.567561 -0.040454 0.513840 -0.014280 -0.000241 2 C 0.567561 4.996750 -0.023076 -0.040452 0.108685 -0.025388 3 C -0.040454 -0.023076 4.996743 0.567558 -0.005097 0.001566 4 C 0.513840 -0.040452 0.567558 4.863747 -0.027139 0.001155 5 C -0.014280 0.108685 -0.005097 -0.027139 4.925832 0.363411 6 H -0.000241 -0.025388 0.001566 0.001155 0.363411 0.566947 7 C -0.027139 -0.005101 0.108682 -0.014276 0.511382 -0.045550 8 H 0.001155 0.001566 -0.025382 -0.000242 -0.045551 -0.000242 9 H 0.007059 0.000197 0.361728 -0.038391 0.000944 -0.000045 10 H -0.038390 0.361727 0.000197 0.007059 -0.008927 0.000007 11 C -0.030116 -0.035091 0.371239 -0.024796 -0.008677 0.000177 12 H 0.000899 0.001629 -0.037706 0.003490 0.000464 -0.000510 13 H 0.001828 0.002205 -0.034291 -0.005807 0.000388 0.000014 14 C -0.024796 0.371240 -0.035091 -0.030118 -0.016333 -0.002067 15 H 0.003489 -0.037712 0.001629 0.000899 -0.005290 0.007914 16 H -0.005805 -0.034288 0.002206 0.001827 0.002107 -0.000275 17 H 0.366954 -0.049076 0.005863 -0.050071 0.000046 -0.000105 18 H -0.050070 0.005863 -0.049076 0.366954 0.000247 0.000012 19 O 0.001624 -0.020448 -0.000063 0.002495 0.232649 -0.034864 20 O 0.002495 -0.000063 -0.020446 0.001624 -0.040897 0.002095 21 C 0.002094 0.001062 0.001062 0.002094 -0.062511 0.005511 22 H 0.000173 -0.000104 -0.000104 0.000173 0.005053 0.000721 23 H -0.000027 0.000223 0.000223 -0.000027 0.005086 -0.000316 7 8 9 10 11 12 1 C -0.027139 0.001155 0.007059 -0.038390 -0.030116 0.000899 2 C -0.005101 0.001566 0.000197 0.361727 -0.035091 0.001629 3 C 0.108682 -0.025382 0.361728 0.000197 0.371239 -0.037706 4 C -0.014276 -0.000242 -0.038391 0.007059 -0.024796 0.003490 5 C 0.511382 -0.045551 0.000944 -0.008927 -0.008677 0.000464 6 H -0.045550 -0.000242 -0.000045 0.000007 0.000177 -0.000510 7 C 4.925811 0.363414 -0.008924 0.000945 -0.016330 -0.005287 8 H 0.363414 0.566947 0.000007 -0.000045 -0.002065 0.007910 9 H -0.008924 0.000007 0.610157 -0.000003 -0.053191 -0.001212 10 H 0.000945 -0.000045 -0.000003 0.610156 0.005215 -0.000165 11 C -0.016330 -0.002065 -0.053191 0.005215 5.075077 0.356912 12 H -0.005287 0.007910 -0.001212 -0.000165 0.356912 0.625242 13 H 0.002106 -0.000275 -0.000542 -0.000109 0.368642 -0.043449 14 C -0.008677 0.000177 0.005215 -0.053191 0.329148 -0.028744 15 H 0.000464 -0.000511 -0.000165 -0.001211 -0.028744 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000543 -0.035153 0.004711 17 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 18 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 19 O -0.040897 0.002095 -0.000014 0.000695 0.000172 -0.000004 20 O 0.232654 -0.034866 0.000694 -0.000014 0.000367 0.000142 21 C -0.062512 0.005511 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005053 0.000721 0.000000 0.000000 0.000003 0.000001 23 H 0.005085 -0.000316 0.000003 0.000003 -0.000003 -0.000001 13 14 15 16 17 18 1 C 0.001828 -0.024796 0.003489 -0.005805 0.366954 -0.050070 2 C 0.002205 0.371240 -0.037712 -0.034288 -0.049076 0.005863 3 C -0.034291 -0.035091 0.001629 0.002206 0.005863 -0.049076 4 C -0.005807 -0.030118 0.000899 0.001827 -0.050071 0.366954 5 C 0.000388 -0.016333 -0.005290 0.002107 0.000046 0.000247 6 H 0.000014 -0.002067 0.007914 -0.000275 -0.000105 0.000012 7 C 0.002106 -0.008677 0.000464 0.000388 0.000247 0.000046 8 H -0.000275 0.000177 -0.000511 0.000014 0.000012 -0.000105 9 H -0.000542 0.005215 -0.000165 -0.000109 -0.000146 -0.007911 10 H -0.000109 -0.053191 -0.001211 -0.000543 -0.007911 -0.000146 11 C 0.368642 0.329148 -0.028744 -0.035153 -0.000116 0.005622 12 H -0.043449 -0.028744 -0.011487 0.004711 0.000016 -0.000185 13 H 0.601475 -0.035154 0.004711 -0.010679 -0.000002 -0.000064 14 C -0.035154 5.075086 0.356910 0.368640 0.005622 -0.000116 15 H 0.004711 0.356910 0.625252 -0.043450 -0.000185 0.000016 16 H -0.010679 0.368640 -0.043450 0.601474 -0.000064 -0.000002 17 H -0.000002 0.005622 -0.000185 -0.000064 0.612035 -0.007056 18 H -0.000064 -0.000116 0.000016 -0.000002 -0.007056 0.612034 19 O -0.000001 0.000367 0.000142 -0.000024 0.000455 -0.000013 20 O -0.000024 0.000172 -0.000004 -0.000001 -0.000013 0.000455 21 C 0.000000 0.000003 -0.000011 0.000000 0.000109 0.000109 22 H 0.000000 0.000003 0.000001 0.000000 0.000002 0.000002 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000088 0.000088 19 20 21 22 23 1 C 0.001624 0.002495 0.002094 0.000173 -0.000027 2 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020446 0.001062 -0.000104 0.000223 4 C 0.002495 0.001624 0.002094 0.000173 -0.000027 5 C 0.232649 -0.040897 -0.062511 0.005053 0.005086 6 H -0.034864 0.002095 0.005511 0.000721 -0.000316 7 C -0.040897 0.232654 -0.062512 0.005053 0.005085 8 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 9 H -0.000014 0.000694 -0.000074 0.000000 0.000003 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000172 0.000367 0.000003 0.000003 -0.000003 12 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 0.000003 -0.000003 15 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H 0.000455 -0.000013 0.000109 0.000002 0.000088 18 H -0.000013 0.000455 0.000109 0.000002 0.000088 19 O 8.198871 -0.046016 0.265672 -0.050470 -0.034083 20 O -0.046016 8.198871 0.265667 -0.050469 -0.034082 21 C 0.265672 0.265667 4.653391 0.344926 0.370047 22 H -0.050470 -0.050469 0.344926 0.685952 -0.067650 23 H -0.034083 -0.034082 0.370047 -0.067650 0.603084 Mulliken charges: 1 1 C -0.101592 2 C -0.147909 3 C -0.147907 4 C -0.101596 5 C 0.078408 6 H 0.160072 7 C 0.078415 8 H 0.160069 9 H 0.124723 10 H 0.124725 11 C -0.278294 12 H 0.127346 13 H 0.149027 14 C -0.278293 15 H 0.127343 16 H 0.149025 17 H 0.123298 18 H 0.123298 19 O -0.478339 20 O -0.478341 21 C 0.207930 22 H 0.126015 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023183 3 C -0.023184 4 C 0.021701 5 C 0.238480 7 C 0.238485 11 C -0.001920 14 C -0.001925 19 O -0.478339 20 O -0.478341 21 C 0.486521 APT charges: 1 1 C -0.068049 2 C 0.096353 3 C 0.096369 4 C -0.068053 5 C 0.311547 6 H 0.010284 7 C 0.311544 8 H 0.010279 9 H -0.023350 10 H -0.023346 11 C 0.094286 12 H -0.045912 13 H -0.051919 14 C 0.094290 15 H -0.045915 16 H -0.051917 17 H 0.007986 18 H 0.007986 19 O -0.647137 20 O -0.647125 21 C 0.812943 22 H -0.128397 23 H -0.052749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060063 2 C 0.073008 3 C 0.073019 4 C -0.060067 5 C 0.321831 7 C 0.321823 11 C -0.003544 14 C -0.003541 19 O -0.647137 20 O -0.647125 21 C 0.631798 Electronic spatial extent (au): = 1485.1412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8578 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7682 YYY= 0.0005 ZZZ= -0.9048 XYY= -4.0792 XXY= -0.0004 XXZ= 0.4506 XZZ= 11.0208 YZZ= -0.0006 YYZ= -2.8065 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8706 YYYY= -453.5189 ZZZZ= -374.8219 XXXY= -0.0025 XXXZ= 18.8564 YYYX= 0.0010 YYYZ= -0.0003 ZZZX= 10.3965 ZZZY= 0.0015 XXYY= -281.2158 XXZZ= -255.2223 YYZZ= -134.5004 XXYZ= -0.0007 YYXZ= 1.1869 ZZXY= 0.0000 N-N= 6.491486819792D+02 E-N=-2.463405123865D+03 KE= 4.958692734459D+02 Exact polarizability: 113.354 0.000 96.187 -1.769 0.000 95.221 Approx polarizability: 162.473 0.002 176.000 -16.889 0.001 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9376 -6.4083 -4.6532 -4.5588 -0.0006 -0.0006 Low frequencies --- 0.0001 65.8893 111.1080 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1843614 6.7619157 5.4552841 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9376 65.8787 111.1073 Red. masses -- 7.0575 3.4207 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3410 1.2878 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 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 6 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 7 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 8 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 11 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 12 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 13 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 14 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 15 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 16 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 17 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 18 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8500 162.6282 167.6310 Red. masses -- 4.4024 2.6030 4.6589 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0833 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 6 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 7 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 8 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 9 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 11 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 12 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 13 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 14 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 15 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 16 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 17 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 18 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5634 264.5695 391.1466 Red. masses -- 4.1726 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5614 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 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 6 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 7 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 8 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 10 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 11 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 12 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 13 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 14 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 15 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 16 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 17 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 18 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5267 549.2880 582.5750 Red. masses -- 3.2829 5.4809 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 5 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 6 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 7 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 8 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 10 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 11 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 12 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 13 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 15 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 16 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 17 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 18 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3797 700.9963 744.6287 Red. masses -- 5.4916 1.1696 6.5800 Frc consts -- 1.1547 0.3386 2.1496 IR Inten -- 2.4053 19.8460 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 6 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 7 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 8 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 9 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 10 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 11 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 12 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 13 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 14 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 15 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 16 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 17 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 18 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.2001 817.5877 818.3775 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4367 0.9447 26.6232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 6 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 7 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 8 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 10 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 11 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 12 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 13 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 15 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 16 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 17 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 18 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5965 849.3869 866.8334 Red. masses -- 1.9910 1.6200 3.8476 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6360 1.7946 11.9653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 6 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 8 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 11 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 12 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 13 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 14 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 15 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 16 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 17 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 18 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8653 961.4586 961.7359 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1785 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 5 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 6 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 7 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 8 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 -0.01 -0.01 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.04 0.11 -0.11 10 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.11 11 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 12 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 13 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 14 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 15 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 16 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 17 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 0.53 -0.12 -0.32 18 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 -0.53 -0.12 0.32 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1205 1008.1366 1016.8822 Red. masses -- 3.5432 1.7772 5.8225 Frc consts -- 1.9728 1.0642 3.5473 IR Inten -- 62.0193 6.3566 2.3061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 6 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 7 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 8 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 9 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 10 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 11 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 12 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 13 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 14 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 15 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 16 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 17 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 18 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9451 1051.8563 1072.3441 Red. masses -- 2.8538 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6116 5.3952 82.5859 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 6 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 7 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 8 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 9 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 10 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 11 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 12 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 13 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 15 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 16 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 17 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 18 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2071 1111.3723 1163.9656 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4134 4.7899 9.4413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 -0.01 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 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 5 6 0.13 0.00 0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 6 1 0.60 -0.07 -0.07 0.05 0.08 0.02 0.07 0.13 0.07 7 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 8 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 0.07 -0.13 0.07 9 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 10 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 11 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 12 1 0.03 0.03 0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 13 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 -0.01 0.02 -0.01 14 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 15 1 -0.03 0.03 -0.01 0.11 0.18 0.08 0.02 0.04 0.02 16 1 0.01 -0.03 0.05 0.08 0.24 0.07 -0.01 -0.02 -0.01 17 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 18 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 19 8 -0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 -0.03 0.00 -0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6594 1191.3288 1198.8526 Red. masses -- 1.1790 1.1627 1.9779 Frc consts -- 0.9799 0.9723 1.6749 IR Inten -- 65.2892 0.0072 235.6827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 6 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 7 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 8 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 9 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 10 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 11 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 13 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 14 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 16 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 17 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 18 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5649 1233.9240 1290.5932 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3207 4.8117 3.6960 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 0.04 0.01 -0.03 0.02 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 -0.01 -0.01 0.00 0.00 0.00 0.01 5 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 7 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 8 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 12 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 13 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 14 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 15 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 16 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 17 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 18 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0089 1324.0174 1370.2914 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8582 0.9091 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 0.06 0.02 0.08 0.01 -0.01 0.03 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 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 6 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 7 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 8 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 9 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 11 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 12 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 13 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 14 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 16 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 17 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 18 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1425 1459.6425 1461.2541 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5774 IR Inten -- 2.7881 5.4395 58.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 6 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 7 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 8 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 10 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 11 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 13 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 14 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 16 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 17 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 18 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5673 1518.1602 1539.0055 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7017 0.8048 9.8827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 6 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 8 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 9 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 10 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 11 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 12 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 13 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 16 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 17 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 18 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9766 1573.4755 1613.1462 Red. masses -- 2.6974 1.2339 3.8025 Frc consts -- 3.9123 1.7998 5.8300 IR Inten -- 18.6306 1.2086 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 6 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 7 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 8 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 9 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 10 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 11 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 12 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 13 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 14 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 15 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 16 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 17 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 18 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7238 3016.5003 3032.3277 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7040 36.2140 76.5041 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 12 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 13 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 14 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 15 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.16 0.42 16 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 17 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4183 3058.2834 3111.4444 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2503 IR Inten -- 3.7235 54.7745 40.9709 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 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 -0.01 -0.01 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 12 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 13 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 14 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.11 0.20 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 16 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 17 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3516 3163.3289 3182.8047 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0077 2.4060 29.6839 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 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 10 1 0.09 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 18 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6373 3240.2306 3259.6129 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2849 0.3586 8.2281 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 0.00 0.02 0.00 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 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 6 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 7 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 9 1 -0.03 0.20 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.03 -0.20 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.887601806.404601945.91045 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 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) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.86 189.70 233.99 241.18 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.50 1008.58 1071.35 1123.97 1176.32 1177.46 1205.11 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.06 1474.67 1513.38 1542.86 1554.18 1599.01 1674.68 1708.77 1714.05 1724.88 1744.61 1775.34 1856.87 1877.61 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.88 2320.95 4268.45 4340.07 4362.84 4364.41 4400.18 4476.67 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133075D-72 -72.875902 -167.802965 Total V=0 0.126409D+17 16.101777 37.075712 Vib (Bot) 0.279830D-86 -86.553106 -199.295892 Vib (Bot) 1 0.313234D+01 0.495869 1.141781 Vib (Bot) 2 0.184293D+01 0.265510 0.611358 Vib (Bot) 3 0.154547D+01 0.189061 0.435328 Vib (Bot) 4 0.124210D+01 0.094158 0.216806 Vib (Bot) 5 0.120312D+01 0.080310 0.184921 Vib (Bot) 6 0.845948D+00 -0.072656 -0.167297 Vib (Bot) 7 0.732481D+00 -0.135204 -0.311318 Vib (Bot) 8 0.458610D+00 -0.338557 -0.779556 Vib (Bot) 9 0.303865D+00 -0.517319 -1.191170 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252124 Vib (Bot) 11 0.260892D+00 -0.583540 -1.343650 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.265811D+03 2.424573 5.582786 Vib (V=0) 1 0.367200D+01 0.564903 1.300736 Vib (V=0) 2 0.240956D+01 0.381937 0.879442 Vib (V=0) 3 0.212434D+01 0.327224 0.753461 Vib (V=0) 4 0.183896D+01 0.264573 0.609201 Vib (V=0) 5 0.180288D+01 0.255968 0.589387 Vib (V=0) 6 0.148266D+01 0.171043 0.393840 Vib (V=0) 7 0.138686D+01 0.142034 0.327045 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645097D+06 5.809625 13.377156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001638 -0.000001111 0.000001396 2 6 0.000000379 0.000001088 -0.000002585 3 6 -0.000000192 -0.000000765 0.000001079 4 6 0.000000531 0.000000807 -0.000001762 5 6 0.000004423 0.000001209 0.000004769 6 1 0.000003287 -0.000000497 -0.000000539 7 6 0.000002293 0.000000192 0.000002450 8 1 -0.000000212 -0.000000287 0.000001498 9 1 0.000000386 0.000000113 -0.000000992 10 1 -0.000000763 0.000000055 -0.000000006 11 6 0.000000105 0.000002805 -0.000001242 12 1 0.000001288 0.000000370 -0.000000950 13 1 -0.000000067 0.000000385 -0.000001882 14 6 -0.000001055 -0.000002009 -0.000001204 15 1 0.000000421 -0.000000067 -0.000001207 16 1 0.000000287 -0.000000730 -0.000001288 17 1 -0.000001919 -0.000000228 0.000000273 18 1 -0.000001528 -0.000000202 0.000000130 19 8 -0.000004571 0.000005454 -0.000000630 20 8 0.000002213 -0.000000484 0.000002270 21 6 -0.000002203 -0.000006372 -0.000002577 22 1 0.000000736 0.000000547 0.000002157 23 1 -0.000002200 -0.000000276 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004930 RMS 0.000000974 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56945 0.56943 0.17308 -0.17307 -0.15254 D67 D3 D33 D20 D46 1 0.15253 -0.12040 0.12040 0.11464 -0.11463 Angle between quadratic step and forces= 75.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34825 0.00000 0.00000 0.00008 0.00008 4.34833 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34837 0.00000 0.00000 -0.00005 -0.00005 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R23 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09667 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A7 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A8 1.64392 0.00000 0.00000 0.00001 0.00001 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A13 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A14 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A20 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A21 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A26 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A27 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A28 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A29 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A32 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A42 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84724 0.00000 0.00000 -0.00002 -0.00002 1.84721 A44 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A45 1.87260 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D2 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D3 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D5 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D6 -2.81021 0.00000 0.00000 0.00003 0.00003 -2.81018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D9 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -3.03986 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D12 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D13 -1.00144 0.00000 0.00000 0.00000 0.00000 -1.00145 D14 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D15 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D16 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D17 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D18 -1.12707 0.00000 0.00000 0.00001 0.00001 -1.12706 D19 -3.12503 0.00000 0.00000 0.00001 0.00001 -3.12502 D20 -0.55041 0.00000 0.00000 -0.00007 -0.00007 -0.55048 D21 -2.72535 0.00000 0.00000 -0.00008 -0.00008 -2.72542 D22 1.55817 0.00000 0.00000 -0.00008 -0.00008 1.55809 D23 1.21350 0.00000 0.00000 -0.00007 -0.00007 1.21342 D24 -0.96144 0.00000 0.00000 -0.00008 -0.00008 -0.96153 D25 -2.96111 0.00000 0.00000 -0.00009 -0.00009 -2.96120 D26 3.00538 0.00000 0.00000 -0.00004 -0.00004 3.00534 D27 0.83044 0.00000 0.00000 -0.00005 -0.00005 0.83039 D28 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D29 1.15233 0.00000 0.00000 0.00001 0.00001 1.15235 D30 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D31 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D32 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D33 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D34 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D35 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D36 3.03986 0.00000 0.00000 0.00001 0.00001 3.03987 D37 1.00144 0.00000 0.00000 0.00001 0.00001 1.00145 D38 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D39 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D40 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D41 1.12705 0.00000 0.00000 0.00000 0.00000 1.12706 D42 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D43 3.12500 0.00000 0.00000 0.00002 0.00002 3.12502 D44 2.72550 0.00000 0.00000 -0.00008 -0.00008 2.72543 D45 -1.55801 0.00000 0.00000 -0.00008 -0.00008 -1.55809 D46 0.55055 0.00000 0.00000 -0.00007 -0.00007 0.55048 D47 0.96161 0.00000 0.00000 -0.00008 -0.00008 0.96153 D48 2.96128 0.00000 0.00000 -0.00008 -0.00008 2.96120 D49 -1.21335 0.00000 0.00000 -0.00007 -0.00007 -1.21342 D50 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D51 1.16933 0.00000 0.00000 -0.00005 -0.00005 1.16928 D52 -3.00530 0.00000 0.00000 -0.00004 -0.00004 -3.00534 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.77289 0.00000 0.00000 -0.00004 -0.00004 1.77285 D55 -1.91792 0.00000 0.00000 -0.00002 -0.00002 -1.91794 D56 -1.77284 0.00000 0.00000 -0.00001 -0.00001 -1.77285 D57 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D58 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59239 D59 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D60 -2.59236 0.00000 0.00000 -0.00003 -0.00003 -2.59239 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 2.16060 0.00000 0.00000 0.00006 0.00006 2.16065 D63 -2.47182 0.00000 0.00000 0.00008 0.00008 -2.47174 D64 0.18710 0.00000 0.00000 0.00007 0.00007 0.18717 D65 -2.16060 0.00000 0.00000 -0.00006 -0.00006 -2.16065 D66 -0.18713 0.00000 0.00000 -0.00004 -0.00004 -0.18717 D67 2.47177 0.00000 0.00000 -0.00003 -0.00003 2.47174 D68 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D69 2.16722 0.00000 0.00000 0.00010 0.00010 2.16732 D70 -2.09742 0.00000 0.00000 0.00010 0.00010 -2.09732 D71 -2.16741 0.00000 0.00000 0.00009 0.00009 -2.16732 D72 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D73 2.01844 0.00000 0.00000 0.00011 0.00011 2.01855 D74 2.09722 0.00000 0.00000 0.00010 0.00010 2.09732 D75 -2.01866 0.00000 0.00000 0.00011 0.00011 -2.01855 D76 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D77 -0.30135 0.00000 0.00000 -0.00009 -0.00009 -0.30144 D78 1.78333 0.00000 0.00000 -0.00008 -0.00008 1.78325 D79 -2.37596 0.00000 0.00000 -0.00008 -0.00008 -2.37604 D80 0.30136 0.00000 0.00000 0.00008 0.00008 0.30144 D81 -1.78332 0.00000 0.00000 0.00008 0.00008 -1.78325 D82 2.37597 0.00000 0.00000 0.00007 0.00007 2.37604 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-7.657561D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R14 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R16 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.1306 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.317 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0004 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.6697 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.4791 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.1898 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9485 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.3158 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.0003 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6685 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.4816 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.1913 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9486 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.541 -DE/DX = 0.0 ! ! A17 A(1,4,18) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,18) 120.131 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.5809 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.0511 -DE/DX = 0.0 ! ! A21 A(2,5,19) 102.2631 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.2481 -DE/DX = 0.0 ! ! A23 A(6,5,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(7,5,19) 108.951 -DE/DX = 0.0 ! ! A25 A(3,7,5) 107.0497 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.5842 -DE/DX = 0.0 ! ! A27 A(3,7,20) 102.2626 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.2473 -DE/DX = 0.0 ! ! A29 A(5,7,20) 108.951 -DE/DX = 0.0 ! ! A30 A(8,7,20) 116.4616 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.1652 -DE/DX = 0.0 ! ! A32 A(3,11,13) 108.0577 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8253 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3239 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.9629 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.1841 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8252 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.1643 -DE/DX = 0.0 ! ! A39 A(2,14,16) 108.0587 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.9628 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.1844 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3235 -DE/DX = 0.0 ! ! A43 A(5,19,21) 105.8388 -DE/DX = 0.0 ! ! A44 A(7,20,21) 105.8385 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.292 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8907 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5618 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8898 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5615 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5831 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0251 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.1557 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2856 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 99.6761 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -5.4545 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -161.0132 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) 165.7549 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -165.7554 -DE/DX = 0.0 ! ! D10 D(17,1,4,18) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -174.171 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.096 -DE/DX = 0.0 ! ! D13 D(1,2,5,19) -57.3785 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0395 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2274 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 63.7529 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 64.1567 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.5763 -DE/DX = 0.0 ! ! D19 D(14,2,5,19) -179.0508 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5362 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.151 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.2764 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.5282 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -55.0867 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.6592 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1955 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5807 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.9919 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0238 -DE/DX = 0.0 ! ! D30 D(7,3,4,18) -99.6773 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1566 -DE/DX = 0.0 ! ! D32 D(9,3,4,18) 5.4556 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2878 -DE/DX = 0.0 ! ! D34 D(11,3,4,18) 161.0112 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.0957 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 174.1711 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 57.3781 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.2273 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 53.0395 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -63.7535 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.5755 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -64.1577 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 179.0493 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1597 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.2675 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5439 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.0959 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.6687 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.5198 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5751 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9977 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.1908 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.0001 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 101.5788 -DE/DX = 0.0 ! ! D55 D(2,5,7,20) -109.8888 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -101.576 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0029 -DE/DX = 0.0 ! ! D58 D(6,5,7,20) 148.5353 -DE/DX = 0.0 ! ! D59 D(19,5,7,3) 109.8898 -DE/DX = 0.0 ! ! D60 D(19,5,7,8) -148.5313 -DE/DX = 0.0 ! ! D61 D(19,5,7,20) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,5,19,21) 123.7932 -DE/DX = 0.0 ! ! D63 D(6,5,19,21) -141.6251 -DE/DX = 0.0 ! ! D64 D(7,5,19,21) 10.7202 -DE/DX = 0.0 ! ! D65 D(3,7,20,21) -123.793 -DE/DX = 0.0 ! ! D66 D(5,7,20,21) -10.7218 -DE/DX = 0.0 ! ! D67 D(8,7,20,21) 141.6217 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0049 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 124.1724 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.1733 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -124.1835 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0062 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.6481 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.1619 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.6608 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0065 -DE/DX = 0.0 ! ! D77 D(5,19,21,20) -17.266 -DE/DX = 0.0 ! ! D78 D(5,19,21,22) 102.177 -DE/DX = 0.0 ! ! D79 D(5,19,21,23) -136.1323 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) 17.2667 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) -102.177 -DE/DX = 0.0 ! ! 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0084|||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 44 minutes 12.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 16:00:06 2018.