Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025794/Gau-9140.inp" -scrdir="/home/scan-user-1/run/10025794/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9141. 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: ES64L-G09RevD.01 24-Apr-2013 7-Feb-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3573589.cx1b/rwf ---------------------------------------------------------------------- # 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; ------------------- endo guess TS 631Gd ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60037 0.70404 1.45253 C 0.99056 1.3567 0.29092 C 0.99064 -1.35669 0.29102 C 0.60042 -0.70395 1.45256 H 0.13855 1.24946 2.27024 H 0.13866 -1.24935 2.27033 C 2.08107 0.77127 -0.57422 H 2.01861 1.15704 -1.60855 H 3.0546 1.13683 -0.18233 C 2.081 -0.77129 -0.57432 H 2.01819 -1.15692 -1.60868 H 3.05461 -1.13699 -0.1828 H 0.83632 -2.43009 0.189 H 0.83624 2.43009 0.18882 C -0.62252 -0.6997 -0.95579 H -0.29528 -1.4144 -1.68651 C -0.62252 0.69963 -0.95587 H -0.29522 1.41434 -1.68656 O -1.74924 -1.16426 -0.24381 O -1.74923 1.16424 -0.24388 C -2.40404 0.00001 0.32812 H -3.44958 0. -0.00443 H -2.23777 0.00005 1.41331 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 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) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.142 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1421 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 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) 118.0415 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8901 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1469 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.003 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1243 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5363 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5083 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.2461 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.1079 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.0069 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.1236 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.533 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5092 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 95.2393 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.1079 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0436 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1463 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.889 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.0929 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.642 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8098 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3433 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4157 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2089 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.809 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 111.0912 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.6455 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.4162 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.209 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3417 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8464 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8628 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 101.9232 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7509 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5716 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2182 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.8619 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 87.8423 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 101.9203 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7574 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2161 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.5715 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.1304 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1311 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4972 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0666 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7138 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0671 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7136 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.355 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.4359 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.0625 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1024 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.5348 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.0332 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9269 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.116 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.1139 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0021 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 158.3267 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.8217 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.7284 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.0889 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.7627 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.6873 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 56.4912 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 171.3429 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -68.1071 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.2557 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 169.2677 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.6706 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.9875 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -69.4892 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 178.9137 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.2752 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 47.2481 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -64.349 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.4286 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.5399 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.0585 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -0.027 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.1006 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 103.9309 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.7048 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -158.3019 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.8472 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.7005 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.1034 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.7475 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 68.1236 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -56.4736 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -171.3244 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -169.269 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.2594 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.6707 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 69.4858 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.9857 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -178.9159 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -47.251 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.2774 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 64.3473 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0146 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.9509 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.668 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.9823 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0169 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.3643 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6349 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.3996 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0185 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0029 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 103.5694 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -110.0101 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -103.5784 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0061 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4143 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 110.0092 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.4186 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0019 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 108.4017 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -159.1808 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -5.5277 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -108.4015 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 5.5248 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 159.1867 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 8.7422 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 124.6438 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -108.2337 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -8.7411 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -124.6425 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 108.2349 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 0.600369 0.704035 1.452525 2 6 0 0.990556 1.356697 0.290923 3 6 0 0.990643 -1.356694 0.291023 4 6 0 0.600418 -0.703949 1.452564 5 1 0 0.138552 1.249457 2.270240 6 1 0 0.138664 -1.249349 2.270334 7 6 0 2.081070 0.771274 -0.574222 8 1 0 2.018613 1.157041 -1.608548 9 1 0 3.054596 1.136829 -0.182333 10 6 0 2.080995 -0.771286 -0.574323 11 1 0 2.018195 -1.156923 -1.608683 12 1 0 3.054608 -1.136988 -0.182797 13 1 0 0.836321 -2.430093 0.189002 14 1 0 0.836237 2.430091 0.188817 15 6 0 -0.622524 -0.699698 -0.955793 16 1 0 -0.295279 -1.414398 -1.686505 17 6 0 -0.622517 0.699629 -0.955871 18 1 0 -0.295217 1.414341 -1.686560 19 8 0 -1.749241 -1.164259 -0.243806 20 8 0 -1.749231 1.164237 -0.243883 21 6 0 -2.404037 0.000012 0.328120 22 1 0 -3.449578 0.000000 -0.004434 23 1 0 -2.237770 0.000050 1.413313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388356 0.000000 3 C 2.397500 2.713391 0.000000 4 C 1.407984 2.397474 1.388355 0.000000 5 H 1.086010 2.157570 3.381624 2.167420 0.000000 6 H 2.167416 3.381607 2.157560 1.086014 2.498806 7 C 2.510916 1.510105 2.542819 2.911439 3.477499 8 H 3.403939 2.169044 3.314205 3.852917 4.311400 9 H 2.980487 2.128984 3.271334 3.476254 3.811970 10 C 2.911518 2.542837 1.510097 2.510959 3.993498 11 H 3.852842 3.314035 2.169022 3.403896 4.936574 12 H 3.476627 3.271572 2.129020 2.980768 4.496209 13 H 3.387465 3.791300 1.089224 2.152165 4.284568 14 H 2.152176 1.089227 3.791310 3.387458 2.492586 15 C 3.043999 2.895702 2.142079 2.701072 3.845222 16 H 3.891459 3.639033 2.359564 3.340773 4.789589 17 C 2.701081 2.142017 2.895772 3.044037 3.359960 18 H 3.340728 2.359444 3.639080 3.891454 3.983919 19 O 3.448004 3.761335 2.798220 2.934357 3.963611 20 O 2.934315 2.798123 3.761400 3.448029 3.145123 21 C 3.284264 3.655850 3.655938 3.284309 3.434778 22 H 4.361246 4.652166 4.652255 4.361291 4.428314 23 H 2.924409 3.677273 3.677355 2.924460 2.818199 6 7 8 9 10 6 H 0.000000 7 C 3.993414 0.000000 8 H 4.936664 1.105689 0.000000 9 H 4.495785 1.111288 1.762884 0.000000 10 C 3.477538 1.542560 2.189054 2.177719 0.000000 11 H 4.311375 2.189065 2.313964 2.893078 1.105695 12 H 3.812244 2.177718 2.892857 2.273817 1.111284 13 H 2.492554 3.518616 4.182885 4.216819 2.209869 14 H 4.284577 2.209867 2.499838 2.594493 3.518610 15 C 3.359973 3.101415 3.293808 4.182378 2.731238 16 H 3.983983 3.414875 3.460126 4.471348 2.701337 17 C 3.845297 2.731331 2.758764 3.782944 3.101314 18 H 4.789625 2.701402 2.329399 3.682521 3.414736 19 O 3.145207 4.304271 4.631164 5.326879 3.864502 20 O 3.963689 3.864550 4.007370 4.804299 4.304192 21 C 3.434884 4.639531 4.964799 5.599070 4.639484 22 H 4.428422 5.613162 5.814898 6.605173 5.613100 23 H 2.818319 4.816374 5.346688 5.643358 4.816367 11 12 13 14 15 11 H 0.000000 12 H 1.762867 0.000000 13 H 2.499892 2.594446 0.000000 14 H 4.182667 4.217027 4.860184 0.000000 15 C 2.758390 3.782862 2.536346 3.637815 0.000000 16 H 2.329058 3.682368 2.414473 4.424619 1.073231 17 C 3.293373 4.182350 3.637871 2.536291 1.399327 18 H 3.459673 4.471231 4.424679 2.414327 2.260600 19 O 4.007058 4.804314 2.911149 4.448731 1.411465 20 O 4.630763 5.326935 4.448784 2.911058 2.291405 21 C 4.964458 5.599162 4.052738 4.052661 2.304738 22 H 5.814519 6.605224 4.930690 4.930608 3.063804 23 H 5.346427 5.643553 4.105432 4.105363 2.951496 16 17 18 19 20 16 H 0.000000 17 C 2.260536 0.000000 18 H 2.828739 1.073240 0.000000 19 O 2.063481 2.291424 3.293160 0.000000 20 O 3.293098 1.411479 2.063498 2.328496 0.000000 21 C 3.241316 2.304758 3.241355 1.453060 1.453058 22 H 3.844410 3.063819 3.844464 2.074595 2.074600 23 H 3.922092 2.951523 3.922110 2.083343 2.083339 21 22 23 21 C 0.000000 22 H 1.097155 0.000000 23 H 1.097856 1.865070 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 -0.600369 -0.704035 1.452525 2 6 0 -0.990556 -1.356697 0.290923 3 6 0 -0.990643 1.356694 0.291023 4 6 0 -0.600418 0.703949 1.452564 5 1 0 -0.138552 -1.249457 2.270240 6 1 0 -0.138664 1.249349 2.270334 7 6 0 -2.081070 -0.771274 -0.574222 8 1 0 -2.018613 -1.157041 -1.608548 9 1 0 -3.054596 -1.136829 -0.182333 10 6 0 -2.080995 0.771286 -0.574323 11 1 0 -2.018195 1.156923 -1.608683 12 1 0 -3.054608 1.136988 -0.182797 13 1 0 -0.836321 2.430093 0.189002 14 1 0 -0.836237 -2.430091 0.188817 15 6 0 0.622524 0.699698 -0.955793 16 1 0 0.295279 1.414398 -1.686505 17 6 0 0.622517 -0.699629 -0.955871 18 1 0 0.295217 -1.414341 -1.686560 19 8 0 1.749241 1.164259 -0.243806 20 8 0 1.749231 -1.164237 -0.243883 21 6 0 2.404037 -0.000012 0.328120 22 1 0 3.449578 0.000000 -0.004434 23 1 0 2.237770 -0.000050 1.413313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533349 1.0814103 0.9942720 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 658.5997238803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485117211 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-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= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16390 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16847 -1.08230 -0.99338 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01910 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30901 0.31326 0.32776 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64146 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81626 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08625 1.12204 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19657 1.22466 1.23175 1.24549 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37464 1.43125 1.44012 1.46359 Alpha virt. eigenvalues -- 1.47630 1.48043 1.54389 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65741 1.71053 1.72672 1.75629 Alpha virt. eigenvalues -- 1.76379 1.78709 1.85417 1.86716 1.89052 Alpha virt. eigenvalues -- 1.90424 1.93704 1.97109 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01698 2.02784 2.02905 2.07052 2.09494 Alpha virt. eigenvalues -- 2.12021 2.15213 2.17238 2.19874 2.24158 Alpha virt. eigenvalues -- 2.24886 2.28816 2.29745 2.31930 2.32808 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41053 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46220 2.51504 2.54841 2.59469 2.63289 Alpha virt. eigenvalues -- 2.65852 2.68552 2.69545 2.70088 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85336 2.86958 2.93929 Alpha virt. eigenvalues -- 3.12534 3.13296 4.01600 4.11846 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28717 4.38997 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52189 4.64569 4.89265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882646 0.527995 -0.040477 0.551345 0.368951 -0.050669 2 C 0.527995 5.034214 -0.023543 -0.040480 -0.050516 0.005936 3 C -0.040477 -0.023543 5.034157 0.528015 0.005936 -0.050515 4 C 0.551345 -0.040480 0.528015 4.882604 -0.050666 0.368949 5 H 0.368951 -0.050516 0.005936 -0.050666 0.612700 -0.007233 6 H -0.050669 0.005936 -0.050515 0.368949 -0.007233 0.612706 7 C -0.024938 0.365893 -0.038510 -0.029300 0.005176 -0.000131 8 H 0.004050 -0.039159 0.002021 0.000771 -0.000175 0.000015 9 H -0.006293 -0.033028 0.002071 0.002367 -0.000024 0.000005 10 C -0.029304 -0.038505 0.365912 -0.024939 -0.000131 0.005176 11 H 0.000771 0.002018 -0.039169 0.004049 0.000015 -0.000175 12 H 0.002364 0.002075 -0.033025 -0.006288 0.000005 -0.000024 13 H 0.006847 0.000278 0.361983 -0.036893 -0.000140 -0.007364 14 H -0.036893 0.361980 0.000279 0.006847 -0.007364 -0.000140 15 C -0.036077 -0.012642 0.159084 -0.021695 0.000523 0.000657 16 H 0.001386 0.002269 -0.034835 0.000170 0.000013 -0.000176 17 C -0.021703 0.159090 -0.012646 -0.036073 0.000657 0.000524 18 H 0.000169 -0.034841 0.002269 0.001386 -0.000176 0.000013 19 O 0.002955 -0.000167 -0.032968 0.003094 -0.000045 0.000094 20 O 0.003096 -0.032973 -0.000166 0.002953 0.000095 -0.000046 21 C -0.000107 0.000365 0.000365 -0.000107 -0.000235 -0.000235 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000763 0.001403 0.001402 -0.000763 0.001127 0.001127 7 8 9 10 11 12 1 C -0.024938 0.004050 -0.006293 -0.029304 0.000771 0.002364 2 C 0.365893 -0.039159 -0.033028 -0.038505 0.002018 0.002075 3 C -0.038510 0.002021 0.002071 0.365912 -0.039169 -0.033025 4 C -0.029300 0.000771 0.002367 -0.024939 0.004049 -0.006288 5 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000005 6 H -0.000131 0.000015 0.000005 0.005176 -0.000175 -0.000024 7 C 5.086070 0.359017 0.363290 0.334344 -0.030678 -0.035438 8 H 0.359017 0.627265 -0.042677 -0.030679 -0.012257 0.004904 9 H 0.363290 -0.042677 0.608928 -0.035439 0.004906 -0.011027 10 C 0.334344 -0.030679 -0.035439 5.086062 0.359013 0.363288 11 H -0.030678 -0.012257 0.004906 0.359013 0.627287 -0.042684 12 H -0.035438 0.004904 -0.011027 0.363288 -0.042684 0.608934 13 H 0.005494 -0.000179 -0.000119 -0.051169 -0.001364 -0.000898 14 H -0.051168 -0.001367 -0.000897 0.005493 -0.000179 -0.000119 15 C -0.012984 0.000641 0.000493 -0.025141 -0.006432 0.002910 16 H 0.000142 -0.000586 0.000025 -0.002552 0.008633 -0.000344 17 C -0.025147 -0.006424 0.002910 -0.012981 0.000641 0.000493 18 H -0.002548 0.008627 -0.000344 0.000142 -0.000587 0.000025 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000187 -0.000042 20 O 0.000866 0.000186 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.006847 -0.036893 -0.036077 0.001386 -0.021703 0.000169 2 C 0.000278 0.361980 -0.012642 0.002269 0.159090 -0.034841 3 C 0.361983 0.000279 0.159084 -0.034835 -0.012646 0.002269 4 C -0.036893 0.006847 -0.021695 0.000170 -0.036073 0.001386 5 H -0.000140 -0.007364 0.000523 0.000013 0.000657 -0.000176 6 H -0.007364 -0.000140 0.000657 -0.000176 0.000524 0.000013 7 C 0.005494 -0.051168 -0.012984 0.000142 -0.025147 -0.002548 8 H -0.000179 -0.001367 0.000641 -0.000586 -0.006424 0.008627 9 H -0.000119 -0.000897 0.000493 0.000025 0.002910 -0.000344 10 C -0.051169 0.005493 -0.025141 -0.002552 -0.012981 0.000142 11 H -0.001364 -0.000179 -0.006432 0.008633 0.000641 -0.000587 12 H -0.000898 -0.000119 0.002910 -0.000344 0.000493 0.000025 13 H 0.607343 -0.000004 -0.014488 -0.000544 0.001638 -0.000062 14 H -0.000004 0.607348 0.001638 -0.000062 -0.014492 -0.000545 15 C -0.014488 0.001638 4.932009 0.367980 0.471499 -0.040673 16 H -0.000544 -0.000062 0.367980 0.562673 -0.040676 -0.001619 17 C 0.001638 -0.014492 0.471499 -0.040676 4.931991 0.367987 18 H -0.000062 -0.000545 -0.040673 -0.001619 0.367987 0.562662 19 O 0.001669 -0.000020 0.226599 -0.034811 -0.036303 0.002058 20 O -0.000020 0.001669 -0.036307 0.002058 0.226597 -0.034809 21 C -0.000118 -0.000118 -0.053339 0.005552 -0.053335 0.005552 22 H 0.000001 0.000001 0.004158 0.000066 0.004157 0.000066 23 H -0.000006 -0.000006 0.003749 -0.000345 0.003750 -0.000345 19 20 21 22 23 1 C 0.002955 0.003096 -0.000107 0.000462 -0.000763 2 C -0.000167 -0.032973 0.000365 -0.000134 0.001403 3 C -0.032968 -0.000166 0.000365 -0.000134 0.001402 4 C 0.003094 0.002953 -0.000107 0.000462 -0.000763 5 H -0.000045 0.000095 -0.000235 -0.000005 0.001127 6 H 0.000094 -0.000046 -0.000235 -0.000005 0.001127 7 C 0.000257 0.000866 -0.000034 0.000005 -0.000039 8 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 9 H -0.000001 -0.000042 0.000001 0.000000 0.000002 10 C 0.000865 0.000257 -0.000034 0.000005 -0.000039 11 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 12 H -0.000042 -0.000001 0.000001 0.000000 0.000002 13 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 14 H -0.000020 0.001669 -0.000118 0.000001 -0.000006 15 C 0.226599 -0.036307 -0.053339 0.004158 0.003749 16 H -0.034811 0.002058 0.005552 0.000066 -0.000345 17 C -0.036303 0.226597 -0.053335 0.004157 0.003750 18 H 0.002058 -0.034809 0.005552 0.000066 -0.000345 19 O 8.234603 -0.040876 0.250638 -0.037546 -0.044656 20 O -0.040876 8.234610 0.250644 -0.037546 -0.044658 21 C 0.250638 0.250644 4.669241 0.355658 0.361532 22 H -0.037546 -0.037546 0.355658 0.620107 -0.059684 23 H -0.044656 -0.044658 0.361532 -0.059684 0.626090 Mulliken charges: 1 1 C -0.105814 2 C -0.157528 3 C -0.157506 4 C -0.105808 5 H 0.121512 6 H 0.121511 7 C -0.269640 8 H 0.126026 9 H 0.144893 10 C -0.269645 11 H 0.126022 12 H 0.144887 13 H 0.128118 14 H 0.128117 15 C 0.087837 16 H 0.165583 17 C 0.087845 18 H 0.165593 19 O -0.495580 20 O -0.495583 21 C 0.208133 22 H 0.149905 23 H 0.151123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015698 2 C -0.029411 3 C -0.029388 4 C 0.015702 7 C 0.001279 10 C 0.001264 15 C 0.253420 17 C 0.253438 19 O -0.495580 20 O -0.495583 21 C 0.509162 APT charges: 1 1 C -0.497377 2 C -0.482203 3 C -0.482186 4 C -0.497411 5 H 0.489228 6 H 0.489234 7 C -0.945894 8 H 0.407772 9 H 0.558139 10 C -0.945850 11 H 0.407689 12 H 0.558187 13 H 0.466530 14 H 0.466529 15 C -0.353781 16 H 0.483225 17 C -0.353723 18 H 0.483231 19 O -0.332987 20 O -0.333026 21 C -0.524152 22 H 0.634348 23 H 0.304477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008148 2 C -0.015675 3 C -0.015656 4 C -0.008177 7 C 0.020018 10 C 0.020026 15 C 0.129444 17 C 0.129508 19 O -0.332987 20 O -0.333026 21 C 0.414673 Electronic spatial extent (au): = 1410.9192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= 0.0000 Z= -0.6647 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2821 ZZ= -62.7799 XY= -0.0001 XZ= 3.8731 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0627 YY= -1.7197 ZZ= 1.7825 XY= -0.0001 XZ= 3.8731 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3735 YYY= 0.0002 ZZZ= -3.1487 XYY= -4.3878 XXY= 0.0002 XXZ= 2.3013 XZZ= 9.8012 YZZ= -0.0003 YYZ= -2.9593 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7222 YYYY= -455.1782 ZZZZ= -374.2092 XXXY= -0.0009 XXXZ= 9.5877 YYYX= -0.0007 YYYZ= 0.0015 ZZZX= 10.5885 ZZZY= 0.0020 XXYY= -266.3835 XXZZ= -239.5939 YYZZ= -133.3016 XXYZ= -0.0009 YYXZ= 2.6218 ZZXY= 0.0008 N-N= 6.585997238803D+02 E-N=-2.482268471656D+03 KE= 4.957890183454D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 0.000 173.593 -16.428 -0.001 165.689 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004969762 -0.015272364 0.013680453 2 6 -0.011004130 -0.001656046 -0.018245290 3 6 -0.011014268 0.001658010 -0.018247815 4 6 0.004971798 0.015271332 0.013686697 5 1 -0.001478445 0.000388923 -0.000138951 6 1 -0.001478073 -0.000388605 -0.000140815 7 6 0.014042368 0.008920627 -0.000101750 8 1 -0.000762396 0.000225137 0.004952837 9 1 -0.005670549 -0.002516195 -0.003754982 10 6 0.014043180 -0.008921179 -0.000109548 11 1 -0.000760222 -0.000224340 0.004954628 12 1 -0.005670413 0.002516852 -0.003749706 13 1 0.001646716 -0.000153615 0.003610002 14 1 0.001645040 0.000152268 0.003611078 15 6 -0.004304837 -0.014649379 0.020475469 16 1 -0.000357820 0.003910117 -0.011769426 17 6 -0.004305358 0.014654264 0.020494760 18 1 -0.000363851 -0.003921241 -0.011770685 19 8 -0.003983389 0.018077709 -0.000474406 20 8 -0.003986333 -0.018073151 -0.000476811 21 6 0.022883407 0.000000616 -0.021290439 22 1 -0.000565564 0.000000701 0.007630530 23 1 -0.008496624 -0.000000442 -0.002825831 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883407 RMS 0.009297372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478492 RMS 0.003591229 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03607 0.04080 0.04375 0.04644 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32175 0.32740 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36064 0.37416 0.38794 0.39131 Eigenvalues --- 0.41543 0.41728 0.43883 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.55187 0.55187 -0.18633 0.18632 0.14234 D72 R18 D29 D1 D30 1 -0.14234 -0.13193 -0.12184 0.12184 -0.12040 RFO step: Lambda0=4.218019472D-03 Lambda=-1.19698095D-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)= 0.03929574 RMS(Int)= 0.00049650 Iteration 2 RMS(Cart)= 0.00048856 RMS(Int)= 0.00016089 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62361 0.01190 0.00000 -0.00453 -0.00467 2.61895 R2 2.66070 -0.01159 0.00000 0.00275 0.00246 2.66316 R3 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R4 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R5 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R6 4.04783 0.00084 0.00000 0.18360 0.18372 4.23155 R7 2.62361 0.01190 0.00000 -0.00453 -0.00467 2.61894 R8 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R9 2.05834 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 4.04794 0.00083 0.00000 0.18359 0.18372 4.23166 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R15 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R16 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R17 2.02811 0.00530 0.00000 0.00887 0.00887 2.03699 R18 2.64434 0.00248 0.00000 -0.02289 -0.02273 2.62162 R19 2.66728 -0.00894 0.00000 -0.03079 -0.03087 2.63641 R20 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R21 2.66731 -0.00894 0.00000 -0.03080 -0.03089 2.63642 R22 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R23 2.74588 -0.01548 0.00000 -0.04368 -0.04348 2.70240 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 2.06021 -0.00029 0.00000 0.00497 0.00482 2.06503 A2 2.10993 -0.00012 0.00000 -0.00752 -0.00760 2.10233 A3 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A4 2.09445 0.00006 0.00000 0.00586 0.00601 2.10046 A5 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A6 1.70233 0.00252 0.00000 0.00318 0.00319 1.70552 A7 2.01600 -0.00078 0.00000 0.00430 0.00429 2.02029 A8 1.66236 0.00102 0.00000 -0.01265 -0.01282 1.64954 A9 1.71231 0.00001 0.00000 0.00306 0.00325 1.71556 A10 2.09452 0.00006 0.00000 0.00586 0.00601 2.10052 A11 2.09655 -0.00076 0.00000 -0.00754 -0.00768 2.08887 A12 1.70227 0.00252 0.00000 0.00320 0.00321 1.70548 A13 2.01602 -0.00078 0.00000 0.00429 0.00428 2.02029 A14 1.66224 0.00102 0.00000 -0.01264 -0.01281 1.64943 A15 1.71231 0.00001 0.00000 0.00308 0.00327 1.71557 A16 2.06025 -0.00029 0.00000 0.00496 0.00481 2.06506 A17 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A18 2.10991 -0.00012 0.00000 -0.00752 -0.00760 2.10231 A19 1.93894 -0.00148 0.00000 -0.00833 -0.00826 1.93068 A20 1.87871 0.00169 0.00000 0.00320 0.00326 1.88196 A21 1.96890 -0.00151 0.00000 -0.00031 -0.00052 1.96839 A22 1.83859 -0.00054 0.00000 -0.00059 -0.00062 1.83797 A23 1.92712 0.00171 0.00000 0.00919 0.00918 1.93629 A24 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A25 1.96889 -0.00151 0.00000 -0.00031 -0.00052 1.96837 A26 1.93891 -0.00148 0.00000 -0.00833 -0.00825 1.93065 A27 1.87877 0.00169 0.00000 0.00319 0.00324 1.88201 A28 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A29 1.90606 0.00023 0.00000 -0.00331 -0.00317 1.90289 A30 1.83856 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A31 1.53321 0.00226 0.00000 0.00129 0.00045 1.53366 A32 1.88256 -0.00062 0.00000 -0.00887 -0.00865 1.87391 A33 1.77890 0.00558 0.00000 0.01672 0.01663 1.79553 A34 2.29949 -0.00319 0.00000 -0.03810 -0.03818 2.26130 A35 1.94729 0.00302 0.00000 0.03837 0.03850 1.98580 A36 1.90622 -0.00306 0.00000 -0.00138 -0.00146 1.90476 A37 1.88254 -0.00062 0.00000 -0.00885 -0.00863 1.87391 A38 1.53314 0.00226 0.00000 0.00134 0.00050 1.53364 A39 1.77885 0.00558 0.00000 0.01673 0.01664 1.79549 A40 2.29960 -0.00319 0.00000 -0.03817 -0.03825 2.26135 A41 1.90618 -0.00306 0.00000 -0.00135 -0.00143 1.90475 A42 1.94729 0.00302 0.00000 0.03837 0.03850 1.98579 A43 1.86978 0.00119 0.00000 -0.00281 -0.00281 1.86696 A44 1.86979 0.00119 0.00000 -0.00282 -0.00282 1.86697 A45 1.85873 0.00364 0.00000 0.01216 0.01207 1.87079 A46 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A47 1.89741 0.00171 0.00000 0.01534 0.01503 1.91245 A48 1.88613 0.00076 0.00000 0.01879 0.01839 1.90452 A49 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A50 2.03078 -0.00764 0.00000 -0.07378 -0.07370 1.95708 D1 -0.61847 -0.00355 0.00000 0.01817 0.01814 -0.60033 D2 2.95070 0.00061 0.00000 0.01014 0.01010 2.96079 D3 1.13625 -0.00078 0.00000 0.00661 0.00640 1.14265 D4 2.71459 -0.00202 0.00000 0.04605 0.04606 2.76066 D5 0.00058 0.00213 0.00000 0.03802 0.03802 0.03860 D6 -1.81387 0.00074 0.00000 0.03449 0.03433 -1.77954 D7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 -2.95163 0.00154 0.00000 0.02829 0.02841 -2.92322 D9 2.95160 -0.00154 0.00000 -0.02830 -0.02843 2.92317 D10 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D11 2.76332 0.00298 0.00000 -0.01345 -0.01349 2.74983 D12 -1.51532 0.00251 0.00000 -0.01673 -0.01674 -1.53207 D13 0.58867 0.00301 0.00000 -0.01890 -0.01882 0.56985 D14 -0.78695 -0.00100 0.00000 -0.00860 -0.00860 -0.79555 D15 1.21759 -0.00147 0.00000 -0.01189 -0.01186 1.20573 D16 -2.96160 -0.00097 0.00000 -0.01405 -0.01393 -2.97553 D17 0.98596 -0.00062 0.00000 -0.01073 -0.01065 0.97531 D18 2.99050 -0.00109 0.00000 -0.01402 -0.01391 2.97659 D19 -1.18869 -0.00059 0.00000 -0.01618 -0.01598 -1.20468 D20 -0.99930 0.00063 0.00000 0.00379 0.00368 -0.99562 D21 2.95428 0.00332 0.00000 0.04674 0.04669 3.00097 D22 1.00654 -0.00050 0.00000 0.00648 0.00625 1.01279 D23 1.11679 0.00138 0.00000 0.00774 0.00775 1.12454 D24 -1.21282 0.00406 0.00000 0.05069 0.05076 -1.16206 D25 3.12263 0.00025 0.00000 0.01043 0.01031 3.13295 D26 -3.12894 0.00079 0.00000 0.01008 0.01006 -3.11888 D27 0.82463 0.00347 0.00000 0.05303 0.05307 0.87771 D28 -1.12310 -0.00034 0.00000 0.01277 0.01263 -1.11047 D29 0.61835 0.00355 0.00000 -0.01814 -0.01811 0.60024 D30 -2.71468 0.00202 0.00000 -0.04604 -0.04605 -2.76074 D31 -2.95063 -0.00061 0.00000 -0.01016 -0.01011 -2.96074 D32 -0.00047 -0.00213 0.00000 -0.03806 -0.03806 -0.03853 D33 -1.13622 0.00078 0.00000 -0.00659 -0.00639 -1.14261 D34 1.81394 -0.00074 0.00000 -0.03449 -0.03434 1.77960 D35 -0.58826 -0.00301 0.00000 0.01887 0.01879 -0.56947 D36 -2.76289 -0.00298 0.00000 0.01342 0.01346 -2.74943 D37 1.51577 -0.00251 0.00000 0.01670 0.01670 1.53247 D38 2.96183 0.00097 0.00000 0.01406 0.01394 2.97577 D39 0.78720 0.00100 0.00000 0.00861 0.00861 0.79581 D40 -1.21732 0.00147 0.00000 0.01189 0.01186 -1.20547 D41 1.18898 0.00059 0.00000 0.01617 0.01597 1.20495 D42 -0.98565 0.00062 0.00000 0.01073 0.01064 -0.97501 D43 -2.99018 0.00109 0.00000 0.01400 0.01389 -2.97629 D44 -2.95430 -0.00331 0.00000 -0.04669 -0.04664 -3.00094 D45 0.99937 -0.00063 0.00000 -0.00379 -0.00368 0.99568 D46 -1.00654 0.00050 0.00000 -0.00644 -0.00621 -1.01275 D47 1.21276 -0.00406 0.00000 -0.05064 -0.05071 1.16205 D48 -1.11676 -0.00138 0.00000 -0.00774 -0.00775 -1.12451 D49 -3.12267 -0.00025 0.00000 -0.01039 -0.01027 -3.13294 D50 -0.82469 -0.00347 0.00000 -0.05297 -0.05302 -0.87770 D51 3.12898 -0.00079 0.00000 -0.01007 -0.01006 3.11893 D52 1.12307 0.00034 0.00000 -0.01272 -0.01258 1.11049 D53 -0.00025 0.00000 0.00000 0.00001 0.00002 -0.00024 D54 2.18080 -0.00176 0.00000 -0.00409 -0.00416 2.17664 D55 -2.08860 -0.00132 0.00000 -0.00154 -0.00158 -2.09018 D56 -2.18135 0.00176 0.00000 0.00412 0.00420 -2.17716 D57 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00028 D58 2.01349 0.00044 0.00000 0.00257 0.00260 2.01609 D59 2.08802 0.00132 0.00000 0.00158 0.00162 2.08965 D60 -2.01410 -0.00044 0.00000 -0.00252 -0.00255 -2.01666 D61 -0.00032 0.00000 0.00000 0.00003 0.00003 -0.00029 D62 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D63 1.80763 0.00091 0.00000 -0.02776 -0.02743 1.78020 D64 -1.92004 -0.00472 0.00000 -0.01442 -0.01437 -1.93441 D65 -1.80778 -0.00091 0.00000 0.02781 0.02748 -1.78030 D66 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D67 2.55541 -0.00564 0.00000 0.01338 0.01310 2.56852 D68 1.92002 0.00472 0.00000 0.01440 0.01435 1.93437 D69 -2.55549 0.00564 0.00000 -0.01336 -0.01308 -2.56857 D70 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D71 1.89197 0.00059 0.00000 0.01091 0.01099 1.90295 D72 -2.77823 0.00602 0.00000 0.02784 0.02793 -2.75030 D73 -0.09648 -0.00019 0.00000 0.01349 0.01339 -0.08309 D74 -1.89196 -0.00059 0.00000 -0.01090 -0.01098 -1.90294 D75 0.09643 0.00019 0.00000 -0.01344 -0.01335 0.08308 D76 2.77833 -0.00602 0.00000 -0.02788 -0.02797 2.75036 D77 0.15258 0.00084 0.00000 -0.02008 -0.02009 0.13249 D78 2.17545 0.00393 0.00000 0.01702 0.01729 2.19274 D79 -1.88903 -0.00396 0.00000 -0.05224 -0.05246 -1.94149 D80 -0.15256 -0.00084 0.00000 0.02007 0.02007 -0.13249 D81 -2.17542 -0.00393 0.00000 -0.01704 -0.01731 -2.19273 D82 1.88905 0.00396 0.00000 0.05222 0.05244 1.94149 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190848 0.001800 NO RMS Displacement 0.039251 0.001200 NO Predicted change in Energy=-4.004294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656743 0.704677 1.485637 2 6 0 1.032214 1.362064 0.324800 3 6 0 1.032298 -1.362060 0.324882 4 6 0 0.656799 -0.704609 1.485674 5 1 0 0.179871 1.248467 2.297128 6 1 0 0.179994 -1.248391 2.297212 7 6 0 2.098494 0.776217 -0.574751 8 1 0 2.001411 1.169554 -1.597760 9 1 0 3.076847 1.135437 -0.216551 10 6 0 2.098421 -0.776219 -0.574851 11 1 0 2.001017 -1.169421 -1.597884 12 1 0 3.076844 -1.135581 -0.216986 13 1 0 0.880681 -2.437008 0.240915 14 1 0 0.880576 2.437003 0.240753 15 6 0 -0.672454 -0.693688 -0.964129 16 1 0 -0.320056 -1.380287 -1.716674 17 6 0 -0.672442 0.693612 -0.964194 18 1 0 -0.320003 1.380174 -1.716756 19 8 0 -1.789335 -1.150956 -0.264226 20 8 0 -1.789322 1.150954 -0.264324 21 6 0 -2.441788 0.000027 0.278540 22 1 0 -3.493604 0.000018 -0.037871 23 1 0 -2.338762 0.000073 1.370518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385886 0.000000 3 C 2.399957 2.724124 0.000000 4 C 1.409286 2.399938 1.385885 0.000000 5 H 1.087030 2.151622 3.381012 2.168047 0.000000 6 H 2.168044 3.381001 2.151611 1.087031 2.496858 7 C 2.515743 1.513063 2.553105 2.918335 3.485947 8 H 3.395818 2.161628 3.323372 3.850718 4.300510 9 H 2.989967 2.127191 3.272739 3.484246 3.837164 10 C 2.918407 2.553120 1.513059 2.515783 4.003555 11 H 3.850639 3.323208 2.161610 3.395777 4.932939 12 H 3.484589 3.272961 2.127224 2.990218 4.516294 13 H 3.386689 3.803018 1.088830 2.144937 4.278069 14 H 2.144945 1.088831 3.803022 3.386684 2.476345 15 C 3.118260 2.965358 2.239297 2.787215 3.890273 16 H 3.944110 3.676512 2.448907 3.415526 4.823990 17 C 2.787208 2.239238 2.965408 3.118294 3.416215 18 H 3.415502 2.448830 3.676527 3.944112 4.047035 19 O 3.533935 3.824051 2.890195 3.040551 4.024369 20 O 3.040520 2.890104 3.824126 3.533994 3.232378 21 C 3.399192 3.731752 3.731850 3.399254 3.536438 22 H 4.476941 4.740225 4.740321 4.477001 4.528274 23 H 3.079411 3.783125 3.783227 3.079485 2.959832 6 7 8 9 10 6 H 0.000000 7 C 4.003480 0.000000 8 H 4.933034 1.100311 0.000000 9 H 4.515905 1.102053 1.750847 0.000000 10 C 3.485980 1.552436 2.200406 2.177183 0.000000 11 H 4.300481 2.200412 2.338975 2.894454 1.100314 12 H 3.837403 2.177185 2.894259 2.271018 1.102052 13 H 2.476314 3.531741 4.200481 4.218386 2.215081 14 H 4.278080 2.215080 2.498565 2.593609 3.531735 15 C 3.416242 3.160757 3.320046 4.238140 2.799303 16 H 4.047064 3.435678 3.450368 4.485330 2.741841 17 C 3.890346 2.799388 2.788802 3.848552 3.160645 18 H 4.824033 2.741909 2.333985 3.721439 3.435514 19 O 3.232448 4.350361 4.640349 5.376765 3.918108 20 O 4.024491 3.918150 4.018464 4.866428 4.350284 21 C 3.536570 4.684520 4.962893 5.655935 4.684478 22 H 4.528406 5.671180 5.830631 6.670227 5.671123 23 H 2.959993 4.906701 5.386600 5.756445 4.906698 11 12 13 14 15 11 H 0.000000 12 H 1.750836 0.000000 13 H 2.498622 2.593553 0.000000 14 H 4.200271 4.218587 4.874011 0.000000 15 C 2.788443 3.848471 2.627455 3.696602 0.000000 16 H 2.333658 3.721274 2.527960 4.454743 1.077926 17 C 3.319615 4.238091 3.696655 2.627389 1.387300 18 H 3.449885 4.485187 4.454772 2.527869 2.234182 19 O 4.018179 4.866433 3.006341 4.500765 1.395129 20 O 4.639956 5.376807 4.500850 3.006223 2.267118 21 C 4.962569 5.656010 4.120601 4.120482 2.270685 22 H 5.830274 6.670267 5.015096 5.014975 3.049274 23 H 5.386355 5.756620 4.192873 4.192748 2.951011 16 17 18 19 20 16 H 0.000000 17 C 2.234157 0.000000 18 H 2.760461 1.077928 0.000000 19 O 2.078696 2.267121 3.267323 0.000000 20 O 3.267299 1.395135 2.078701 2.301910 0.000000 21 C 3.223025 2.270690 3.223039 1.430053 1.430050 22 H 3.846430 3.049279 3.846456 2.068940 2.068940 23 H 3.938441 2.951017 3.938442 2.073434 2.073432 21 22 23 21 C 0.000000 22 H 1.098378 0.000000 23 H 1.096828 1.821324 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 -0.700278 -0.704669 1.465555 2 6 0 -1.042251 -1.362064 0.294416 3 6 0 -1.042347 1.362060 0.294482 4 6 0 -0.700340 0.704616 1.465583 5 1 0 -0.246908 -1.248454 2.290412 6 1 0 -0.247043 1.248404 2.290478 7 6 0 -2.082255 -0.776227 -0.635392 8 1 0 -1.955828 -1.169568 -1.655188 9 1 0 -3.070492 -1.135448 -0.305438 10 6 0 -2.082186 0.776210 -0.635498 11 1 0 -1.955440 1.169407 -1.655314 12 1 0 -3.070485 1.135570 -0.305885 13 1 0 -0.888384 2.437007 0.214898 14 1 0 -0.888257 -2.437003 0.214766 15 6 0 0.698727 0.693687 -0.945031 16 1 0 0.368087 1.380281 -1.707390 17 6 0 0.698723 -0.693613 -0.945088 18 1 0 0.368047 -1.380180 -1.707459 19 8 0 1.795044 1.150963 -0.213340 20 8 0 1.795042 -1.150947 -0.213425 21 6 0 2.431642 -0.000015 0.347948 22 1 0 3.492113 -0.000004 0.061878 23 1 0 2.297295 -0.000055 1.436517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376445 1.0404329 0.9659627 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 653.9144948117 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000003 0.013850 -0.000001 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489122609 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002926413 -0.004713725 0.004928540 2 6 -0.004611820 -0.000729321 -0.006800673 3 6 -0.004617161 0.000730367 -0.006802651 4 6 0.002928338 0.004712842 0.004931207 5 1 -0.000907519 0.000057218 -0.000291940 6 1 -0.000907566 -0.000057183 -0.000292528 7 6 0.004720710 0.002880357 0.000219347 8 1 -0.000432033 0.000036040 0.001383284 9 1 -0.001479457 -0.000606759 -0.001113624 10 6 0.004721330 -0.002880401 0.000217240 11 1 -0.000430648 -0.000035941 0.001383813 12 1 -0.001479735 0.000607180 -0.001111268 13 1 0.000904436 -0.000171600 0.001926719 14 1 0.000903235 0.000171246 0.001927504 15 6 -0.000440197 -0.006641996 0.006952805 16 1 -0.000157912 0.002434356 -0.004636316 17 6 -0.000437413 0.006644187 0.006960957 18 1 -0.000160594 -0.002438757 -0.004637903 19 8 -0.001787803 0.004432086 -0.000188943 20 8 -0.001789171 -0.004430197 -0.000190493 21 6 0.005966041 -0.000000113 -0.006585042 22 1 -0.000466799 0.000000310 0.002490965 23 1 -0.002964673 -0.000000197 -0.000671002 ------------------------------------------------------------------- Cartesian Forces: Max 0.006960957 RMS 0.003210237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003887222 RMS 0.001174896 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02371 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32137 0.32741 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36066 0.37511 0.38794 0.39129 Eigenvalues --- 0.41540 0.41744 0.43863 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.55904 0.55903 -0.17959 0.17957 0.14573 D72 R18 D29 D1 D30 1 -0.14572 -0.12718 -0.11962 0.11962 -0.11606 RFO step: Lambda0=5.913984390D-04 Lambda=-2.36901637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504898 RMS(Int)= 0.00048808 Iteration 2 RMS(Cart)= 0.00053734 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 0.00389 0.00000 -0.00450 -0.00455 2.61439 R2 2.66316 -0.00350 0.00000 0.00356 0.00346 2.66662 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 2.85927 0.00122 0.00000 0.00297 0.00296 2.86224 R5 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R6 4.23155 0.00085 0.00000 0.11061 0.11064 4.34219 R7 2.61894 0.00389 0.00000 -0.00451 -0.00455 2.61439 R8 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R9 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R10 4.23166 0.00085 0.00000 0.11067 0.11070 4.34236 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R14 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R15 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R16 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R17 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R18 2.62162 0.00190 0.00000 -0.00996 -0.00989 2.61172 R19 2.63641 -0.00146 0.00000 -0.01139 -0.01141 2.62500 R20 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R21 2.63642 -0.00146 0.00000 -0.01139 -0.01141 2.62502 R22 2.70241 -0.00359 0.00000 -0.01188 -0.01184 2.69057 R23 2.70240 -0.00359 0.00000 -0.01189 -0.01185 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 2.06503 -0.00011 0.00000 0.00318 0.00312 2.06815 A2 2.10233 -0.00008 0.00000 -0.00573 -0.00590 2.09644 A3 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09118 A4 2.10046 -0.00011 0.00000 0.00312 0.00318 2.10364 A5 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A6 1.70552 0.00112 0.00000 0.00241 0.00244 1.70796 A7 2.02029 -0.00020 0.00000 0.00408 0.00412 2.02440 A8 1.64954 0.00032 0.00000 -0.00913 -0.00921 1.64033 A9 1.71556 0.00006 0.00000 0.01321 0.01330 1.72885 A10 2.10052 -0.00011 0.00000 0.00310 0.00316 2.10368 A11 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A12 1.70548 0.00112 0.00000 0.00241 0.00244 1.70792 A13 2.02029 -0.00020 0.00000 0.00407 0.00411 2.02440 A14 1.64943 0.00032 0.00000 -0.00910 -0.00918 1.64025 A15 1.71557 0.00006 0.00000 0.01322 0.01331 1.72888 A16 2.06506 -0.00011 0.00000 0.00317 0.00311 2.06817 A17 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A18 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A19 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A20 1.88196 0.00060 0.00000 0.00302 0.00304 1.88501 A21 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96856 A22 1.83797 -0.00014 0.00000 0.00028 0.00027 1.83823 A23 1.93629 0.00054 0.00000 0.00177 0.00178 1.93807 A24 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A25 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A26 1.93065 -0.00058 0.00000 -0.00579 -0.00576 1.92490 A27 1.88201 0.00060 0.00000 0.00300 0.00302 1.88503 A28 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A29 1.90289 0.00005 0.00000 0.00062 0.00065 1.90354 A30 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83822 A31 1.53366 0.00095 0.00000 0.01022 0.00986 1.54352 A32 1.87391 -0.00034 0.00000 -0.00524 -0.00517 1.86874 A33 1.79553 0.00236 0.00000 0.01204 0.01203 1.80756 A34 2.26130 -0.00151 0.00000 -0.03788 -0.03785 2.22346 A35 1.98580 0.00117 0.00000 0.02804 0.02798 2.01377 A36 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A37 1.87391 -0.00034 0.00000 -0.00520 -0.00513 1.86879 A38 1.53364 0.00095 0.00000 0.01029 0.00993 1.54357 A39 1.79549 0.00236 0.00000 0.01205 0.01204 1.80753 A40 2.26135 -0.00151 0.00000 -0.03795 -0.03791 2.22344 A41 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90690 A42 1.98579 0.00117 0.00000 0.02803 0.02797 2.01376 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86420 A44 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A46 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A47 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A48 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A49 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -0.60033 -0.00134 0.00000 0.01201 0.01200 -0.58834 D2 2.96079 0.00040 0.00000 0.01785 0.01778 2.97857 D3 1.14265 -0.00029 0.00000 0.00344 0.00336 1.14602 D4 2.76066 -0.00062 0.00000 0.04242 0.04243 2.80309 D5 0.03860 0.00111 0.00000 0.04826 0.04821 0.08681 D6 -1.77954 0.00043 0.00000 0.03386 0.03379 -1.74575 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 -2.92322 0.00073 0.00000 0.03060 0.03066 -2.89255 D9 2.92317 -0.00073 0.00000 -0.03059 -0.03065 2.89251 D10 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 2.74983 0.00111 0.00000 -0.01424 -0.01424 2.73559 D12 -1.53207 0.00098 0.00000 -0.01527 -0.01526 -1.54733 D13 0.56985 0.00117 0.00000 -0.01229 -0.01227 0.55758 D14 -0.79555 -0.00059 0.00000 -0.02304 -0.02306 -0.81861 D15 1.20573 -0.00072 0.00000 -0.02407 -0.02408 1.18165 D16 -2.97553 -0.00053 0.00000 -0.02109 -0.02109 -2.99662 D17 0.97531 -0.00039 0.00000 -0.01210 -0.01207 0.96323 D18 2.97659 -0.00052 0.00000 -0.01313 -0.01309 2.96350 D19 -1.20468 -0.00033 0.00000 -0.01015 -0.01010 -1.21477 D20 -0.99562 0.00027 0.00000 0.00275 0.00271 -0.99290 D21 3.00097 0.00161 0.00000 0.04062 0.04062 3.04159 D22 1.01279 0.00004 0.00000 0.00868 0.00851 1.02130 D23 1.12454 0.00043 0.00000 0.00448 0.00449 1.12903 D24 -1.16206 0.00176 0.00000 0.04235 0.04239 -1.11967 D25 3.13295 0.00020 0.00000 0.01041 0.01028 -3.13996 D26 -3.11888 0.00031 0.00000 0.00894 0.00892 -3.10996 D27 0.87771 0.00164 0.00000 0.04681 0.04683 0.92453 D28 -1.11047 0.00007 0.00000 0.01488 0.01472 -1.09576 D29 0.60024 0.00134 0.00000 -0.01198 -0.01197 0.58827 D30 -2.76074 0.00062 0.00000 -0.04240 -0.04241 -2.80315 D31 -2.96074 -0.00040 0.00000 -0.01787 -0.01780 -2.97854 D32 -0.03853 -0.00112 0.00000 -0.04829 -0.04825 -0.08677 D33 -1.14261 0.00029 0.00000 -0.00344 -0.00336 -1.14597 D34 1.77960 -0.00043 0.00000 -0.03387 -0.03381 1.74579 D35 -0.56947 -0.00117 0.00000 0.01220 0.01217 -0.55730 D36 -2.74943 -0.00111 0.00000 0.01414 0.01414 -2.73530 D37 1.53247 -0.00098 0.00000 0.01516 0.01516 1.54763 D38 2.97577 0.00053 0.00000 0.02104 0.02104 2.99681 D39 0.79581 0.00059 0.00000 0.02298 0.02300 0.81881 D40 -1.20547 0.00072 0.00000 0.02401 0.02402 -1.18145 D41 1.20495 0.00033 0.00000 0.01007 0.01002 1.21497 D42 -0.97501 0.00039 0.00000 0.01201 0.01198 -0.96303 D43 -2.97629 0.00052 0.00000 0.01303 0.01300 -2.96329 D44 -3.00094 -0.00161 0.00000 -0.04056 -0.04055 -3.04150 D45 0.99568 -0.00028 0.00000 -0.00272 -0.00268 0.99300 D46 -1.01275 -0.00004 0.00000 -0.00863 -0.00846 -1.02121 D47 1.16205 -0.00176 0.00000 -0.04227 -0.04232 1.11973 D48 -1.12451 -0.00043 0.00000 -0.00443 -0.00444 -1.12895 D49 -3.13294 -0.00019 0.00000 -0.01034 -0.01022 3.14003 D50 -0.87770 -0.00164 0.00000 -0.04674 -0.04675 -0.92445 D51 3.11893 -0.00031 0.00000 -0.00890 -0.00888 3.11005 D52 1.11049 -0.00007 0.00000 -0.01481 -0.01465 1.09584 D53 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00018 D54 2.17664 -0.00067 0.00000 -0.00601 -0.00604 2.17061 D55 -2.09018 -0.00050 0.00000 -0.00430 -0.00431 -2.09449 D56 -2.17716 0.00067 0.00000 0.00615 0.00617 -2.17099 D57 -0.00028 0.00000 0.00000 0.00008 0.00008 -0.00020 D58 2.01609 0.00017 0.00000 0.00179 0.00180 2.01789 D59 2.08965 0.00050 0.00000 0.00444 0.00445 2.09410 D60 -2.01666 -0.00017 0.00000 -0.00163 -0.00164 -2.01830 D61 -0.00029 0.00000 0.00000 0.00008 0.00008 -0.00021 D62 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D63 1.78020 0.00026 0.00000 -0.00925 -0.00920 1.77100 D64 -1.93441 -0.00208 0.00000 -0.01246 -0.01243 -1.94684 D65 -1.78030 -0.00026 0.00000 0.00933 0.00928 -1.77102 D66 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00004 D67 2.56852 -0.00234 0.00000 -0.00312 -0.00313 2.56538 D68 1.93437 0.00208 0.00000 0.01241 0.01237 1.94674 D69 -2.56857 0.00234 0.00000 0.00317 0.00318 -2.56539 D70 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D71 1.90295 0.00032 0.00000 0.03272 0.03270 1.93565 D72 -2.75030 0.00275 0.00000 0.05682 0.05708 -2.69322 D73 -0.08309 -0.00001 0.00000 0.03196 0.03186 -0.05123 D74 -1.90294 -0.00032 0.00000 -0.03270 -0.03268 -1.93562 D75 0.08308 0.00001 0.00000 -0.03189 -0.03178 0.05130 D76 2.75036 -0.00275 0.00000 -0.05688 -0.05715 2.69321 D77 0.13249 0.00015 0.00000 -0.05048 -0.05047 0.08202 D78 2.19274 0.00124 0.00000 -0.02878 -0.02875 2.16399 D79 -1.94149 -0.00147 0.00000 -0.06289 -0.06287 -2.00436 D80 -0.13249 -0.00015 0.00000 0.05045 0.05045 -0.08204 D81 -2.19273 -0.00124 0.00000 0.02875 0.02872 -2.16402 D82 1.94149 0.00147 0.00000 0.06286 0.06284 2.00433 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217491 0.001800 NO RMS Displacement 0.035024 0.001200 NO Predicted change in Energy=-9.737773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705969 0.705568 1.509633 2 6 0 1.065572 1.365623 0.348157 3 6 0 1.065663 -1.365636 0.348218 4 6 0 0.706030 -0.705547 1.509661 5 1 0 0.213321 1.246256 2.314317 6 1 0 0.213444 -1.246243 2.314379 7 6 0 2.110415 0.778928 -0.578233 8 1 0 1.982278 1.173344 -1.595212 9 1 0 3.095529 1.137768 -0.249621 10 6 0 2.110371 -0.778919 -0.578307 11 1 0 1.982007 -1.173236 -1.595298 12 1 0 3.095535 -1.137849 -0.249940 13 1 0 0.923504 -2.443298 0.285478 14 1 0 0.923359 2.443275 0.285364 15 6 0 -0.701508 -0.691067 -0.956506 16 1 0 -0.339205 -1.347210 -1.734573 17 6 0 -0.701467 0.690997 -0.956554 18 1 0 -0.339146 1.347048 -1.734692 19 8 0 -1.813393 -1.149159 -0.261211 20 8 0 -1.813364 1.149197 -0.261332 21 6 0 -2.486591 0.000057 0.242052 22 1 0 -3.530028 0.000053 -0.105450 23 1 0 -2.453853 0.000109 1.338772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383478 0.000000 3 C 2.401697 2.731259 0.000000 4 C 1.411115 2.401688 1.383475 0.000000 5 H 1.087457 2.146244 3.378463 2.167895 0.000000 6 H 2.167893 3.378460 2.146234 1.087457 2.492498 7 C 2.517346 1.514630 2.559096 2.921517 3.490588 8 H 3.389371 2.157314 3.326188 3.846983 4.291729 9 H 2.998628 2.128375 3.277926 3.493221 3.859102 10 C 2.921565 2.559102 1.514629 2.517374 4.008417 11 H 3.846917 3.326060 2.157303 3.389339 4.926183 12 H 3.493466 3.278084 2.128393 2.998802 4.535033 13 H 3.385444 3.812085 1.088807 2.136749 4.270053 14 H 2.136754 1.088807 3.812086 3.385441 2.460418 15 C 3.164399 3.009101 2.297877 2.839604 3.910040 16 H 3.978838 3.697381 2.512371 3.468328 4.839923 17 C 2.839571 2.297786 3.009139 3.164427 3.441474 18 H 3.468343 2.512338 3.697385 3.978865 4.087768 19 O 3.594870 3.870905 2.950802 3.111314 4.059425 20 O 3.111296 2.950693 3.871012 3.594973 3.278847 21 C 3.506700 3.807084 3.807216 3.506784 3.624474 22 H 4.588019 4.815609 4.815735 4.588098 4.628278 23 H 3.242121 3.902858 3.903006 3.242224 3.101353 6 7 8 9 10 6 H 0.000000 7 C 4.008368 0.000000 8 H 4.926264 1.098285 0.000000 9 H 4.534757 1.098728 1.746771 0.000000 10 C 3.490610 1.557847 2.204957 2.179968 0.000000 11 H 4.291703 2.204961 2.346580 2.896812 1.098287 12 H 3.859265 2.179970 2.896673 2.275617 1.098728 13 H 2.460399 3.540833 4.211663 4.222329 2.219220 14 H 4.270060 2.219223 2.504116 2.590150 3.540827 15 C 3.441517 3.195447 3.329667 4.273384 2.838559 16 H 4.087740 3.443576 3.429562 4.491948 2.767729 17 C 3.910110 2.838581 2.800541 3.887999 3.195334 18 H 4.839988 2.767763 2.332089 3.747830 3.443414 19 O 3.278896 4.383411 4.645503 5.415505 3.953930 20 O 4.059602 3.953930 4.023271 4.908920 4.383355 21 C 3.624636 4.734128 4.972216 5.718058 4.734116 22 H 4.628435 5.713560 5.829367 6.724076 5.713537 23 H 3.101560 5.011388 5.446467 5.883274 5.011410 11 12 13 14 15 11 H 0.000000 12 H 1.746764 0.000000 13 H 2.504158 2.590094 0.000000 14 H 4.211505 4.222481 4.886573 0.000000 15 C 2.800320 3.887979 2.693233 3.742530 0.000000 16 H 2.331885 3.747719 2.622298 4.476827 1.080359 17 C 3.329323 4.273313 3.742590 2.693120 1.382064 18 H 3.429142 4.491796 4.476840 2.622262 2.211513 19 O 4.023112 4.908954 3.076406 4.549081 1.389091 20 O 4.645212 5.415532 4.549227 3.076226 2.259659 21 C 4.972005 5.718130 4.195309 4.195110 2.258476 22 H 5.829132 6.724120 5.094776 5.094579 3.033557 23 H 5.446316 5.883423 4.299560 4.299336 2.969300 16 17 18 19 20 16 H 0.000000 17 C 2.211523 0.000000 18 H 2.694258 1.080360 0.000000 19 O 2.093621 2.259659 3.252015 0.000000 20 O 3.252019 1.389098 2.093621 2.298356 0.000000 21 C 3.214567 2.258478 3.214564 1.423786 1.423781 22 H 3.827599 3.033569 3.827604 2.071662 2.071658 23 H 3.966416 2.969294 3.966410 2.071462 2.071464 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 -0.771854 -0.705515 1.471800 2 6 0 -1.079695 -1.365623 0.295575 3 6 0 -1.079829 1.365636 0.295520 4 6 0 -0.771937 0.705600 1.471768 5 1 0 -0.315291 -1.246163 2.297519 6 1 0 -0.315454 1.246335 2.297474 7 6 0 -2.082526 -0.778982 -0.676170 8 1 0 -1.909503 -1.173438 -1.686466 9 1 0 -3.081212 -1.137826 -0.391461 10 6 0 -2.082502 0.778865 -0.676306 11 1 0 -1.909263 1.173142 -1.686636 12 1 0 -3.081237 1.137791 -0.391872 13 1 0 -0.935049 2.443298 0.239090 14 1 0 -0.934826 -2.443275 0.239181 15 6 0 0.743360 0.691044 -0.929693 16 1 0 0.415835 1.347150 -1.723057 17 6 0 0.743342 -0.691020 -0.929686 18 1 0 0.415822 -1.347108 -1.723069 19 8 0 1.823380 1.149183 -0.185892 20 8 0 1.823390 -1.149173 -0.185921 21 6 0 2.473663 -0.000002 0.346717 22 1 0 3.531457 0.000006 0.045731 23 1 0 2.392424 -0.000011 1.440913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282120 1.0116566 0.9431918 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 650.1567721952 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000019 0.008540 -0.000004 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149447 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.000392975 -0.000459322 0.000593664 2 6 -0.000535685 -0.000003191 -0.000933718 3 6 -0.000536530 0.000003257 -0.000934967 4 6 0.000393097 0.000459198 0.000594322 5 1 0.000031429 -0.000000562 0.000052844 6 1 0.000031383 0.000000544 0.000052850 7 6 0.000501260 0.000109435 0.000202430 8 1 -0.000090849 -0.000019551 0.000022739 9 1 0.000050130 0.000021934 -0.000075336 10 6 0.000501540 -0.000109411 0.000202514 11 1 -0.000090219 0.000019310 0.000022668 12 1 0.000049988 -0.000021668 -0.000074719 13 1 0.000220031 -0.000046277 0.000260677 14 1 0.000219940 0.000046279 0.000260974 15 6 0.000667555 -0.001225154 0.000489830 16 1 -0.000239667 0.000254730 -0.000524045 17 6 0.000667368 0.001225122 0.000488748 18 1 -0.000239706 -0.000254979 -0.000524264 19 8 -0.000623696 0.000157233 0.000094599 20 8 -0.000623640 -0.000156863 0.000094657 21 6 -0.000491780 0.000000011 0.000082782 22 1 -0.000063355 0.000000009 -0.000240805 23 1 -0.000191569 -0.000000084 -0.000208444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225154 RMS 0.000400148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850638 RMS 0.000235459 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23548 0.25512 0.25892 0.26124 0.28657 Eigenvalues --- 0.29806 0.29978 0.30415 0.31514 0.31908 Eigenvalues --- 0.32085 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37502 0.38794 0.39115 Eigenvalues --- 0.41535 0.41739 0.43848 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 -0.56211 -0.56207 0.17460 -0.17459 -0.15434 D72 R18 D29 D1 D35 1 0.15431 0.12448 0.11763 -0.11763 -0.11194 RFO step: Lambda0=7.339503003D-06 Lambda=-1.89244828D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396958 RMS(Int)= 0.00047544 Iteration 2 RMS(Cart)= 0.00056988 RMS(Int)= 0.00011900 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00051 0.00000 -0.00038 -0.00040 2.61399 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.86224 0.00019 0.00000 0.00063 0.00065 2.86289 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 4.34219 0.00050 0.00000 0.02161 0.02161 4.36379 R7 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R8 2.86223 0.00019 0.00000 0.00065 0.00067 2.86291 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 4.34236 0.00050 0.00000 0.02105 0.02104 4.36340 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R16 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R17 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R19 2.62500 0.00072 0.00000 0.00078 0.00079 2.62579 R20 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R21 2.62502 0.00072 0.00000 0.00072 0.00072 2.62574 R22 2.69057 0.00007 0.00000 -0.00004 -0.00006 2.69051 R23 2.69056 0.00007 0.00000 0.00000 -0.00002 2.69054 R24 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.06815 0.00000 0.00000 0.00067 0.00069 2.06885 A2 2.09644 0.00003 0.00000 0.00034 0.00033 2.09676 A3 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A4 2.10364 -0.00013 0.00000 0.00028 0.00027 2.10391 A5 2.07908 -0.00001 0.00000 -0.00175 -0.00179 2.07729 A6 1.70796 0.00034 0.00000 -0.00032 -0.00029 1.70767 A7 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02421 A8 1.64033 -0.00002 0.00000 -0.00109 -0.00113 1.63920 A9 1.72885 -0.00001 0.00000 0.00569 0.00570 1.73455 A10 2.10368 -0.00013 0.00000 0.00018 0.00017 2.10386 A11 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A12 1.70792 0.00034 0.00000 -0.00019 -0.00016 1.70776 A13 2.02440 0.00000 0.00000 -0.00024 -0.00021 2.02419 A14 1.64025 -0.00002 0.00000 -0.00092 -0.00096 1.63929 A15 1.72888 -0.00001 0.00000 0.00567 0.00568 1.73456 A16 2.06817 0.00000 0.00000 0.00063 0.00065 2.06882 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A18 2.09642 0.00003 0.00000 0.00036 0.00035 2.09678 A19 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92354 A20 1.88501 0.00007 0.00000 0.00084 0.00085 1.88585 A21 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A22 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83819 A23 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A24 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A25 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A26 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A27 1.88503 0.00007 0.00000 0.00080 0.00080 1.88583 A28 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A29 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A30 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 A31 1.54352 -0.00001 0.00000 0.00372 0.00369 1.54721 A32 1.86874 -0.00012 0.00000 -0.00108 -0.00107 1.86767 A33 1.80756 0.00078 0.00000 0.00151 0.00164 1.80920 A34 2.22346 -0.00006 0.00000 -0.00605 -0.00598 2.21748 A35 2.01377 0.00004 0.00000 0.00356 0.00366 2.01743 A36 1.90691 -0.00029 0.00000 0.00027 0.00006 1.90697 A37 1.86879 -0.00012 0.00000 -0.00123 -0.00122 1.86757 A38 1.54357 -0.00001 0.00000 0.00354 0.00350 1.54707 A39 1.80753 0.00078 0.00000 0.00152 0.00164 1.80918 A40 2.22344 -0.00006 0.00000 -0.00595 -0.00589 2.21755 A41 1.90690 -0.00029 0.00000 0.00031 0.00010 1.90700 A42 2.01376 0.00004 0.00000 0.00361 0.00372 2.01747 A43 1.86420 0.00037 0.00000 0.00224 0.00142 1.86562 A44 1.86420 0.00037 0.00000 0.00224 0.00141 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A47 1.91691 0.00009 0.00000 -0.00178 -0.00162 1.91529 A48 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91692 0.00009 0.00000 -0.00182 -0.00166 1.91526 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -0.58834 -0.00023 0.00000 0.00270 0.00269 -0.58564 D2 2.97857 0.00011 0.00000 0.00728 0.00726 2.98584 D3 1.14602 -0.00008 0.00000 0.00127 0.00123 1.14725 D4 2.80309 -0.00020 0.00000 0.00033 0.00034 2.80343 D5 0.08681 0.00014 0.00000 0.00491 0.00491 0.09172 D6 -1.74575 -0.00005 0.00000 -0.00110 -0.00112 -1.74687 D7 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D8 -2.89255 0.00002 0.00000 -0.00247 -0.00245 -2.89501 D9 2.89251 -0.00002 0.00000 0.00246 0.00244 2.89496 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 2.73559 0.00020 0.00000 -0.00493 -0.00493 2.73066 D12 -1.54733 0.00020 0.00000 -0.00523 -0.00523 -1.55256 D13 0.55758 0.00022 0.00000 -0.00281 -0.00281 0.55477 D14 -0.81861 -0.00014 0.00000 -0.00974 -0.00974 -0.82835 D15 1.18165 -0.00013 0.00000 -0.01004 -0.01005 1.17161 D16 -2.99662 -0.00011 0.00000 -0.00762 -0.00763 -3.00425 D17 0.96323 -0.00016 0.00000 -0.00393 -0.00393 0.95930 D18 2.96350 -0.00016 0.00000 -0.00423 -0.00424 2.95926 D19 -1.21477 -0.00014 0.00000 -0.00181 -0.00182 -1.21660 D20 -0.99290 0.00011 0.00000 0.00009 0.00013 -0.99278 D21 3.04159 0.00020 0.00000 0.00539 0.00537 3.04696 D22 1.02130 0.00009 0.00000 0.00063 0.00049 1.02178 D23 1.12903 0.00003 0.00000 0.00010 0.00013 1.12915 D24 -1.11967 0.00012 0.00000 0.00539 0.00537 -1.11430 D25 -3.13996 0.00001 0.00000 0.00064 0.00048 -3.13947 D26 -3.10996 0.00003 0.00000 0.00054 0.00059 -3.10936 D27 0.92453 0.00012 0.00000 0.00584 0.00583 0.93037 D28 -1.09576 0.00001 0.00000 0.00108 0.00095 -1.09480 D29 0.58827 0.00023 0.00000 -0.00250 -0.00249 0.58578 D30 -2.80315 0.00020 0.00000 -0.00017 -0.00018 -2.80333 D31 -2.97854 -0.00011 0.00000 -0.00740 -0.00738 -2.98591 D32 -0.08677 -0.00014 0.00000 -0.00506 -0.00506 -0.09183 D33 -1.14597 0.00008 0.00000 -0.00133 -0.00129 -1.14726 D34 1.74579 0.00005 0.00000 0.00100 0.00102 1.74682 D35 -0.55730 -0.00022 0.00000 0.00226 0.00227 -0.55503 D36 -2.73530 -0.00020 0.00000 0.00438 0.00438 -2.73092 D37 1.54763 -0.00020 0.00000 0.00467 0.00467 1.55230 D38 2.99681 0.00011 0.00000 0.00738 0.00739 3.00419 D39 0.81881 0.00014 0.00000 0.00949 0.00949 0.82830 D40 -1.18145 0.00013 0.00000 0.00978 0.00978 -1.17167 D41 1.21497 0.00014 0.00000 0.00151 0.00152 1.21649 D42 -0.96303 0.00016 0.00000 0.00362 0.00363 -0.95940 D43 -2.96329 0.00016 0.00000 0.00391 0.00392 -2.95937 D44 -3.04150 -0.00020 0.00000 -0.00558 -0.00556 -3.04706 D45 0.99300 -0.00011 0.00000 -0.00028 -0.00032 0.99268 D46 -1.02121 -0.00009 0.00000 -0.00083 -0.00068 -1.02189 D47 1.11973 -0.00012 0.00000 -0.00554 -0.00551 1.11422 D48 -1.12895 -0.00003 0.00000 -0.00024 -0.00027 -1.12922 D49 3.14003 -0.00001 0.00000 -0.00079 -0.00064 3.13939 D50 -0.92445 -0.00012 0.00000 -0.00600 -0.00600 -0.93045 D51 3.11005 -0.00003 0.00000 -0.00071 -0.00076 3.10929 D52 1.09584 -0.00001 0.00000 -0.00125 -0.00113 1.09471 D53 -0.00018 0.00000 0.00000 0.00033 0.00033 0.00015 D54 2.17061 -0.00007 0.00000 -0.00195 -0.00194 2.16866 D55 -2.09449 -0.00007 0.00000 -0.00182 -0.00182 -2.09631 D56 -2.17099 0.00007 0.00000 0.00263 0.00263 -2.16836 D57 -0.00020 0.00000 0.00000 0.00035 0.00035 0.00015 D58 2.01789 0.00000 0.00000 0.00048 0.00048 2.01837 D59 2.09410 0.00007 0.00000 0.00253 0.00253 2.09663 D60 -2.01830 0.00000 0.00000 0.00026 0.00025 -2.01805 D61 -0.00021 0.00000 0.00000 0.00038 0.00038 0.00017 D62 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 D63 1.77100 -0.00014 0.00000 0.00104 0.00103 1.77203 D64 -1.94684 -0.00071 0.00000 -0.00119 -0.00123 -1.94807 D65 -1.77102 0.00014 0.00000 -0.00114 -0.00113 -1.77215 D66 0.00004 0.00000 0.00000 -0.00021 -0.00021 -0.00018 D67 2.56538 -0.00058 0.00000 -0.00244 -0.00248 2.56291 D68 1.94674 0.00071 0.00000 0.00146 0.00150 1.94824 D69 -2.56539 0.00058 0.00000 0.00239 0.00242 -2.56297 D70 -0.00004 0.00000 0.00000 0.00015 0.00016 0.00011 D71 1.93565 0.00018 0.00000 0.04148 0.04146 1.97711 D72 -2.69322 0.00058 0.00000 0.04748 0.04754 -2.64568 D73 -0.05123 0.00006 0.00000 0.04186 0.04186 -0.00937 D74 -1.93562 -0.00018 0.00000 -0.04158 -0.04156 -1.97718 D75 0.05130 -0.00006 0.00000 -0.04210 -0.04211 0.00919 D76 2.69321 -0.00058 0.00000 -0.04739 -0.04745 2.64577 D77 0.08202 -0.00009 0.00000 -0.06714 -0.06713 0.01488 D78 2.16399 -0.00022 0.00000 -0.06459 -0.06468 2.09931 D79 -2.00436 -0.00016 0.00000 -0.06485 -0.06475 -2.06911 D80 -0.08204 0.00009 0.00000 0.06724 0.06723 -0.01482 D81 -2.16402 0.00022 0.00000 0.06468 0.06477 -2.09925 D82 2.00433 0.00016 0.00000 0.06497 0.06487 2.06920 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179008 0.001800 NO RMS Displacement 0.023927 0.001200 NO Predicted change in Energy=-9.470820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729135 0.705781 1.517867 2 6 0 1.079346 1.366563 0.354191 3 6 0 1.079191 -1.366508 0.354165 4 6 0 0.729075 -0.705709 1.517875 5 1 0 0.244817 1.246047 2.327881 6 1 0 0.244719 -1.245932 2.327895 7 6 0 2.114500 0.779098 -0.583088 8 1 0 1.973315 1.172359 -1.598820 9 1 0 3.103318 1.139327 -0.267138 10 6 0 2.114495 -0.779128 -0.583017 11 1 0 1.973461 -1.172474 -1.598736 12 1 0 3.103253 -1.139342 -0.266868 13 1 0 0.942010 -2.445229 0.297543 14 1 0 0.942188 2.445284 0.297540 15 6 0 -0.708443 -0.691150 -0.941904 16 1 0 -0.352025 -1.342385 -1.727429 17 6 0 -0.708508 0.691161 -0.941921 18 1 0 -0.352036 1.342471 -1.727352 19 8 0 -1.815533 -1.149560 -0.238380 20 8 0 -1.815527 1.149519 -0.238305 21 6 0 -2.517640 -0.000043 0.222853 22 1 0 -3.540084 -0.000030 -0.185220 23 1 0 -2.548580 -0.000063 1.319471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383266 0.000000 3 C 2.402316 2.733071 0.000000 4 C 1.411490 2.402325 1.383278 0.000000 5 H 1.087462 2.146256 3.378932 2.167941 0.000000 6 H 2.167945 3.378941 2.146274 1.087461 2.491980 7 C 2.517662 1.514975 2.560065 2.922003 3.491059 8 H 3.388129 2.156652 3.325576 3.845655 4.290935 9 H 3.001824 2.129354 3.280597 3.496779 3.862193 10 C 2.921967 2.560055 1.514985 2.517643 4.008785 11 H 3.845700 3.325669 2.156662 3.388161 4.925016 12 H 3.496597 3.280468 2.129346 3.001677 4.538002 13 H 3.385759 3.814685 1.088881 2.135528 4.270113 14 H 2.135524 1.088880 3.814674 3.385763 2.459019 15 C 3.173093 3.018316 2.309012 2.849067 3.918282 16 H 3.986959 3.704101 2.526261 3.479387 4.847860 17 C 2.849139 2.309220 3.018230 3.173088 3.450845 18 H 3.479333 2.526312 3.704011 3.986897 4.100054 19 O 3.605833 3.881023 2.962701 3.123534 4.070586 20 O 3.123516 2.962845 3.880826 3.605696 3.292362 21 C 3.566062 3.850087 3.849891 3.565979 3.689858 22 H 4.650259 4.847440 4.847257 4.650186 4.711036 23 H 3.358719 3.995157 3.994961 3.358619 3.220675 6 7 8 9 10 6 H 0.000000 7 C 4.008821 0.000000 8 H 4.924963 1.098317 0.000000 9 H 4.538198 1.098795 1.746819 0.000000 10 C 3.491042 1.558226 2.204561 2.181289 0.000000 11 H 4.290965 2.204555 2.344832 2.897266 1.098315 12 H 3.862042 2.181293 2.897381 2.278669 1.098794 13 H 2.459035 3.542107 4.212686 4.223642 2.219459 14 H 4.270114 2.219459 2.505942 2.587445 3.542107 15 C 3.450780 3.203027 3.331070 4.281994 2.847019 16 H 4.100129 3.448761 3.427489 4.497860 2.776807 17 C 3.918248 2.847081 2.802721 3.896948 3.203109 18 H 4.847780 2.776784 2.335105 3.756723 3.448835 19 O 3.292369 4.391321 4.647308 5.425396 3.962462 20 O 4.070404 3.962474 4.025773 4.918940 4.391307 21 C 3.689725 4.765849 4.986150 5.756164 4.765823 22 H 4.710918 5.721858 5.811224 6.740893 5.721844 23 H 3.220501 5.096188 5.508043 5.979924 5.096143 11 12 13 14 15 11 H 0.000000 12 H 1.746826 0.000000 13 H 2.505928 2.587445 0.000000 14 H 4.212785 4.223541 4.890512 0.000000 15 C 2.802804 3.896867 2.708692 3.754733 0.000000 16 H 2.335234 3.756783 2.644107 4.485747 1.080828 17 C 3.331291 4.282051 3.754653 2.708876 1.382311 18 H 3.427744 4.497937 4.485691 2.644125 2.208975 19 O 4.025863 4.918879 3.093543 4.562361 1.389508 20 O 4.647457 5.425320 4.562166 3.093724 2.260255 21 C 4.986258 5.756063 4.237179 4.237406 2.259974 22 H 5.811354 6.740818 5.128471 5.128682 3.011380 23 H 5.508116 5.979770 4.382624 4.382867 2.996252 16 17 18 19 20 16 H 0.000000 17 C 2.208939 0.000000 18 H 2.684856 1.080823 0.000000 19 O 2.096736 2.260250 3.251012 0.000000 20 O 3.250987 1.389482 2.096735 2.299080 0.000000 21 C 3.208640 2.259960 3.208658 1.423756 1.423771 22 H 3.787353 3.011339 3.787365 2.073240 2.073253 23 H 3.988770 2.996256 3.988776 2.070170 2.070163 21 22 23 21 C 0.000000 22 H 1.100870 0.000000 23 H 1.097055 1.801992 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 -0.795449 -0.705848 1.472167 2 6 0 -1.092093 -1.366552 0.293652 3 6 0 -1.091868 1.366519 0.293797 4 6 0 -0.795354 0.705642 1.472262 5 1 0 -0.348695 -1.246175 2.303449 6 1 0 -0.348535 1.245804 2.303616 7 6 0 -2.083285 -0.779003 -0.689951 8 1 0 -1.895806 -1.172208 -1.698187 9 1 0 -3.085527 -1.139223 -0.419573 10 6 0 -2.083244 0.779223 -0.689786 11 1 0 -1.895897 1.172624 -1.697970 12 1 0 -3.085417 1.139446 -0.419164 13 1 0 -0.952214 2.445239 0.243572 14 1 0 -0.952515 -2.445273 0.243269 15 6 0 0.753150 0.691187 -0.919204 16 1 0 0.433046 1.342478 -1.720168 17 6 0 0.753182 -0.691124 -0.919301 18 1 0 0.432986 -1.342379 -1.720251 19 8 0 1.826920 1.149525 -0.165759 20 8 0 1.826853 -1.149555 -0.165822 21 6 0 2.507170 -0.000039 0.327031 22 1 0 3.547207 -0.000056 -0.033856 23 1 0 2.487927 -0.000084 1.423917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294258 1.0021258 0.9342746 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 648.8475368885 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000045 0.002195 0.000019 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277052 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 0.000114499 0.000066024 -0.000096854 2 6 0.000050872 0.000024195 0.000088088 3 6 0.000055814 -0.000022065 0.000092882 4 6 0.000113580 -0.000067433 -0.000100895 5 1 -0.000005218 0.000016037 -0.000026577 6 1 -0.000006083 -0.000015878 -0.000026876 7 6 -0.000067366 -0.000080364 -0.000035923 8 1 0.000024756 -0.000015333 0.000009814 9 1 -0.000042124 -0.000015279 0.000016426 10 6 -0.000071215 0.000079419 -0.000036274 11 1 0.000024732 0.000015231 0.000009557 12 1 -0.000041717 0.000015380 0.000016503 13 1 -0.000003473 0.000012958 -0.000035097 14 1 -0.000001604 -0.000012532 -0.000033945 15 6 -0.000097932 0.000197575 -0.000091385 16 1 0.000049244 -0.000072629 0.000105845 17 6 -0.000087642 -0.000197852 -0.000084370 18 1 0.000047657 0.000072268 0.000103927 19 8 0.000058970 0.000157843 0.000188772 20 8 0.000051375 -0.000159218 0.000187810 21 6 -0.000012188 0.000001602 0.000306161 22 1 0.000007774 0.000000203 -0.000181015 23 1 -0.000162710 -0.000000151 -0.000376575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376575 RMS 0.000099576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371439 RMS 0.000069708 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32073 0.32721 0.33949 0.35271 0.35272 Eigenvalues --- 0.35974 0.36064 0.37481 0.38794 0.39111 Eigenvalues --- 0.41533 0.41724 0.43838 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 -0.56186 -0.56184 0.17438 -0.17436 -0.15275 D72 R18 D29 D1 D35 1 0.15274 0.12458 0.11761 -0.11760 -0.11190 RFO step: Lambda0=2.229439391D-07 Lambda=-1.56708288D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03949179 RMS(Int)= 0.00176580 Iteration 2 RMS(Cart)= 0.00212931 RMS(Int)= 0.00050058 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61399 -0.00015 0.00000 0.00012 0.00004 2.61404 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R4 2.86289 -0.00005 0.00000 -0.00005 0.00007 2.86295 R5 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R6 4.36379 0.00002 0.00000 -0.00522 -0.00526 4.35853 R7 2.61402 -0.00015 0.00000 -0.00013 -0.00021 2.61381 R8 2.86291 -0.00005 0.00000 -0.00023 -0.00011 2.86279 R9 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R10 4.36340 0.00002 0.00000 -0.00083 -0.00087 4.36253 R11 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R12 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R13 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07623 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07552 -0.00002 0.00000 0.00010 0.00010 2.07561 R16 2.07642 -0.00004 0.00000 -0.00016 -0.00016 2.07626 R17 2.04247 -0.00002 0.00000 0.00051 0.00051 2.04297 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R19 2.62579 0.00005 0.00000 -0.00025 -0.00022 2.62557 R20 2.04246 -0.00002 0.00000 0.00060 0.00060 2.04306 R21 2.62574 0.00005 0.00000 0.00031 0.00035 2.62609 R22 2.69051 -0.00011 0.00000 -0.00256 -0.00265 2.68785 R23 2.69054 -0.00012 0.00000 -0.00288 -0.00296 2.68758 R24 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R25 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 A1 2.06885 0.00000 0.00000 -0.00030 -0.00022 2.06862 A2 2.09676 -0.00003 0.00000 0.00046 0.00042 2.09718 A3 2.09069 0.00002 0.00000 0.00051 0.00045 2.09115 A4 2.10391 -0.00002 0.00000 0.00040 0.00037 2.10428 A5 2.07729 0.00002 0.00000 -0.00016 -0.00026 2.07703 A6 1.70767 0.00006 0.00000 -0.00246 -0.00234 1.70533 A7 2.02421 0.00000 0.00000 -0.00098 -0.00084 2.02337 A8 1.63920 -0.00007 0.00000 0.00267 0.00250 1.64170 A9 1.73455 0.00000 0.00000 0.00168 0.00171 1.73627 A10 2.10386 -0.00002 0.00000 0.00098 0.00094 2.10480 A11 2.07728 0.00002 0.00000 -0.00002 -0.00013 2.07715 A12 1.70776 0.00006 0.00000 -0.00350 -0.00337 1.70439 A13 2.02419 0.00000 0.00000 -0.00085 -0.00070 2.02349 A14 1.63929 -0.00007 0.00000 0.00169 0.00152 1.64081 A15 1.73456 0.00000 0.00000 0.00170 0.00173 1.73629 A16 2.06882 0.00000 0.00000 -0.00002 0.00006 2.06888 A17 2.09070 0.00002 0.00000 0.00044 0.00038 2.09108 A18 2.09678 -0.00003 0.00000 0.00033 0.00029 2.09706 A19 1.92354 0.00002 0.00000 -0.00018 -0.00017 1.92337 A20 1.88585 -0.00003 0.00000 -0.00007 -0.00005 1.88580 A21 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96894 A22 1.83819 0.00001 0.00000 -0.00001 -0.00002 1.83817 A23 1.93703 -0.00001 0.00000 -0.00009 -0.00005 1.93697 A24 1.90480 0.00000 0.00000 0.00035 0.00034 1.90514 A25 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A26 1.92355 0.00002 0.00000 -0.00023 -0.00022 1.92333 A27 1.88583 -0.00003 0.00000 0.00014 0.00015 1.88598 A28 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A29 1.90481 0.00000 0.00000 0.00027 0.00026 1.90507 A30 1.83820 0.00001 0.00000 -0.00017 -0.00017 1.83803 A31 1.54721 -0.00014 0.00000 -0.00176 -0.00187 1.54534 A32 1.86767 0.00000 0.00000 -0.00046 -0.00044 1.86723 A33 1.80920 0.00017 0.00000 -0.00689 -0.00636 1.80284 A34 2.21748 0.00009 0.00000 0.00126 0.00150 2.21897 A35 2.01743 -0.00004 0.00000 0.00429 0.00475 2.02219 A36 1.90697 -0.00005 0.00000 -0.00054 -0.00144 1.90553 A37 1.86757 0.00000 0.00000 0.00066 0.00068 1.86825 A38 1.54707 -0.00014 0.00000 -0.00023 -0.00034 1.54673 A39 1.80918 0.00017 0.00000 -0.00677 -0.00624 1.80294 A40 2.21755 0.00009 0.00000 0.00045 0.00069 2.21824 A41 1.90700 -0.00006 0.00000 -0.00091 -0.00180 1.90521 A42 2.01747 -0.00004 0.00000 0.00385 0.00432 2.02180 A43 1.86562 0.00011 0.00000 0.00166 -0.00181 1.86380 A44 1.86561 0.00010 0.00000 0.00172 -0.00172 1.86389 A45 1.87945 -0.00010 0.00000 0.00052 -0.00219 1.87726 A46 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A47 1.91529 0.00006 0.00000 -0.00215 -0.00144 1.91385 A48 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91823 A49 1.91526 0.00006 0.00000 -0.00184 -0.00113 1.91413 A50 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92163 D1 -0.58564 0.00000 0.00000 0.00030 0.00029 -0.58536 D2 2.98584 0.00000 0.00000 0.00246 0.00240 2.98824 D3 1.14725 -0.00004 0.00000 0.00203 0.00189 1.14914 D4 2.80343 0.00002 0.00000 -0.00277 -0.00273 2.80070 D5 0.09172 0.00001 0.00000 -0.00060 -0.00061 0.09111 D6 -1.74687 -0.00003 0.00000 -0.00104 -0.00113 -1.74799 D7 -0.00004 0.00000 0.00000 0.00037 0.00037 0.00033 D8 -2.89501 0.00002 0.00000 -0.00304 -0.00299 -2.89799 D9 2.89496 -0.00002 0.00000 0.00342 0.00337 2.89833 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 2.73066 0.00001 0.00000 0.00032 0.00032 2.73099 D12 -1.55256 0.00001 0.00000 0.00018 0.00018 -1.55238 D13 0.55477 0.00000 0.00000 0.00058 0.00055 0.55532 D14 -0.82835 0.00002 0.00000 -0.00160 -0.00161 -0.82996 D15 1.17161 0.00002 0.00000 -0.00174 -0.00174 1.16987 D16 -3.00425 0.00001 0.00000 -0.00134 -0.00138 -3.00563 D17 0.95930 -0.00002 0.00000 0.00149 0.00146 0.96076 D18 2.95926 -0.00001 0.00000 0.00135 0.00132 2.96058 D19 -1.21660 -0.00003 0.00000 0.00175 0.00168 -1.21491 D20 -0.99278 0.00003 0.00000 -0.00091 -0.00075 -0.99352 D21 3.04696 -0.00001 0.00000 -0.00144 -0.00150 3.04545 D22 1.02178 0.00005 0.00000 -0.00473 -0.00531 1.01648 D23 1.12915 0.00001 0.00000 -0.00036 -0.00025 1.12890 D24 -1.11430 -0.00003 0.00000 -0.00089 -0.00101 -1.11531 D25 -3.13947 0.00003 0.00000 -0.00418 -0.00481 3.13890 D26 -3.10936 0.00000 0.00000 -0.00050 -0.00027 -3.10964 D27 0.93037 -0.00004 0.00000 -0.00104 -0.00103 0.92934 D28 -1.09480 0.00002 0.00000 -0.00433 -0.00483 -1.09964 D29 0.58578 0.00000 0.00000 -0.00172 -0.00171 0.58407 D30 -2.80333 -0.00002 0.00000 0.00171 0.00167 -2.80165 D31 -2.98591 0.00000 0.00000 -0.00164 -0.00158 -2.98749 D32 -0.09183 -0.00001 0.00000 0.00179 0.00180 -0.09003 D33 -1.14726 0.00004 0.00000 -0.00178 -0.00164 -1.14890 D34 1.74682 0.00003 0.00000 0.00165 0.00174 1.74856 D35 -0.55503 0.00000 0.00000 0.00235 0.00238 -0.55265 D36 -2.73092 -0.00001 0.00000 0.00254 0.00254 -2.72837 D37 1.55230 -0.00001 0.00000 0.00279 0.00278 1.55508 D38 3.00419 -0.00001 0.00000 0.00210 0.00213 3.00633 D39 0.82830 -0.00002 0.00000 0.00229 0.00230 0.83060 D40 -1.17167 -0.00002 0.00000 0.00254 0.00254 -1.16913 D41 1.21649 0.00003 0.00000 -0.00054 -0.00048 1.21602 D42 -0.95940 0.00002 0.00000 -0.00034 -0.00031 -0.95971 D43 -2.95937 0.00002 0.00000 -0.00010 -0.00007 -2.95944 D44 -3.04706 0.00001 0.00000 0.00268 0.00274 -3.04431 D45 0.99268 -0.00003 0.00000 0.00209 0.00193 0.99461 D46 -1.02189 -0.00005 0.00000 0.00602 0.00660 -1.01529 D47 1.11422 0.00003 0.00000 0.00191 0.00203 1.11625 D48 -1.12922 -0.00001 0.00000 0.00132 0.00122 -1.12801 D49 3.13939 -0.00003 0.00000 0.00525 0.00588 -3.13791 D50 -0.93045 0.00004 0.00000 0.00214 0.00213 -0.92833 D51 3.10929 0.00000 0.00000 0.00155 0.00132 3.11060 D52 1.09471 -0.00002 0.00000 0.00547 0.00598 1.10070 D53 0.00015 0.00000 0.00000 -0.00172 -0.00172 -0.00157 D54 2.16866 0.00003 0.00000 -0.00204 -0.00202 2.16664 D55 -2.09631 0.00002 0.00000 -0.00209 -0.00207 -2.09837 D56 -2.16836 -0.00003 0.00000 -0.00142 -0.00143 -2.16979 D57 0.00015 0.00000 0.00000 -0.00173 -0.00173 -0.00158 D58 2.01837 0.00000 0.00000 -0.00178 -0.00177 2.01659 D59 2.09663 -0.00002 0.00000 -0.00156 -0.00158 2.09505 D60 -2.01805 0.00000 0.00000 -0.00187 -0.00188 -2.01993 D61 0.00017 0.00000 0.00000 -0.00192 -0.00192 -0.00175 D62 0.00005 0.00000 0.00000 -0.00069 -0.00069 -0.00064 D63 1.77203 -0.00014 0.00000 -0.00025 -0.00026 1.77177 D64 -1.94807 -0.00018 0.00000 0.00725 0.00703 -1.94105 D65 -1.77215 0.00014 0.00000 0.00146 0.00148 -1.77068 D66 -0.00018 0.00000 0.00000 0.00190 0.00190 0.00173 D67 2.56291 -0.00003 0.00000 0.00940 0.00919 2.57210 D68 1.94824 0.00018 0.00000 -0.00915 -0.00893 1.93931 D69 -2.56297 0.00003 0.00000 -0.00871 -0.00851 -2.57148 D70 0.00011 0.00000 0.00000 -0.00121 -0.00122 -0.00110 D71 1.97711 0.00013 0.00000 0.08316 0.08299 2.06010 D72 -2.64568 0.00005 0.00000 0.07891 0.07898 -2.56670 D73 -0.00937 0.00007 0.00000 0.08728 0.08717 0.07780 D74 -1.97718 -0.00013 0.00000 -0.08241 -0.08225 -2.05943 D75 0.00919 -0.00006 0.00000 -0.08536 -0.08526 -0.07607 D76 2.64577 -0.00005 0.00000 -0.07985 -0.07993 2.56584 D77 0.01488 -0.00011 0.00000 -0.13847 -0.13838 -0.12350 D78 2.09931 -0.00019 0.00000 -0.13448 -0.13486 1.96446 D79 -2.06911 -0.00016 0.00000 -0.13535 -0.13492 -2.20403 D80 -0.01482 0.00010 0.00000 0.13775 0.13766 0.12284 D81 -2.09925 0.00019 0.00000 0.13376 0.13414 -1.96510 D82 2.06920 0.00016 0.00000 0.13443 0.13401 2.20320 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301378 0.001800 NO RMS Displacement 0.039377 0.001200 NO Predicted change in Energy=-9.024587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758008 0.705437 1.524677 2 6 0 1.093422 1.366067 0.356537 3 6 0 1.094939 -1.366576 0.357062 4 6 0 0.758633 -0.705860 1.524754 5 1 0 0.286207 1.245851 2.341702 6 1 0 0.287284 -1.246544 2.341872 7 6 0 2.116754 0.779027 -0.593952 8 1 0 1.962524 1.172675 -1.607674 9 1 0 3.109302 1.139433 -0.290499 10 6 0 2.116736 -0.778885 -0.594539 11 1 0 1.960898 -1.171840 -1.608299 12 1 0 3.109845 -1.139477 -0.293086 13 1 0 0.958933 -2.445612 0.302865 14 1 0 0.957131 2.445075 0.302366 15 6 0 -0.712853 -0.691274 -0.909927 16 1 0 -0.368142 -1.344192 -1.699636 17 6 0 -0.712092 0.691028 -0.909989 18 1 0 -0.367821 1.342895 -1.700820 19 8 0 -1.803191 -1.147079 -0.179303 20 8 0 -1.803072 1.147767 -0.180381 21 6 0 -2.554289 0.000651 0.197065 22 1 0 -3.526651 0.000475 -0.323628 23 1 0 -2.708062 0.001014 1.281936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383288 0.000000 3 C 2.402101 2.732644 0.000000 4 C 1.411297 2.402019 1.383167 0.000000 5 H 1.087277 2.146375 3.378996 2.167894 0.000000 6 H 2.167860 3.378927 2.146202 1.087286 2.492395 7 C 2.517975 1.515010 2.559716 2.922036 3.490973 8 H 3.388332 2.156586 3.325761 3.845822 4.291033 9 H 3.001966 2.129270 3.279798 3.496554 3.861304 10 C 2.922402 2.559792 1.514924 2.518170 4.008977 11 H 3.845342 3.324766 2.156491 3.388008 4.924665 12 H 3.498443 3.281116 2.129345 3.003458 4.539253 13 H 3.385603 3.814429 1.088923 2.135385 4.270400 14 H 2.135423 1.088929 3.814534 3.385561 2.459099 15 C 3.168838 3.016490 2.308551 2.844847 3.914545 16 H 3.983138 3.702637 2.524106 3.474734 4.844471 17 C 2.844117 2.306435 3.017369 3.168959 3.446436 18 H 3.475295 2.523586 3.703483 3.983795 4.096237 19 O 3.590976 3.872130 2.955508 3.108284 4.055510 20 O 3.108377 2.953914 3.874176 3.592457 3.276523 21 C 3.637388 3.898152 3.900228 3.638319 3.770731 22 H 4.719270 4.865443 4.867367 4.720073 4.815894 23 H 3.545248 4.143792 4.145904 3.546352 3.411506 6 7 8 9 10 6 H 0.000000 7 C 4.008611 0.000000 8 H 4.925237 1.098353 0.000000 9 H 4.537184 1.098693 1.746756 0.000000 10 C 3.491147 1.557912 2.204270 2.181186 0.000000 11 H 4.290736 2.204331 2.344516 2.897829 1.098366 12 H 3.862811 2.181148 2.896641 2.278911 1.098711 13 H 2.458948 3.541628 4.212998 4.222406 2.218969 14 H 4.270401 2.218970 2.505608 2.586122 3.541615 15 C 3.447143 3.204419 3.334486 4.282995 2.848459 16 H 4.095473 3.450406 3.431483 4.499630 2.777666 17 C 3.915039 2.847805 2.805765 3.897164 3.203501 18 H 4.845381 2.777808 2.338409 3.757763 3.449468 19 O 3.276629 4.387231 4.647807 5.419695 3.959017 20 O 4.057594 3.958794 4.027095 4.913615 4.387301 21 C 3.772297 4.801065 5.003231 5.797483 4.801332 22 H 4.817265 5.703266 5.757939 6.733067 5.703386 23 H 3.413497 5.234799 5.615782 6.132722 5.235273 11 12 13 14 15 11 H 0.000000 12 H 1.746686 0.000000 13 H 2.505788 2.586033 0.000000 14 H 4.211919 4.223476 4.890687 0.000000 15 C 2.804926 3.897999 2.709877 3.754355 0.000000 16 H 2.337193 3.757217 2.642775 4.485856 1.081096 17 C 3.332085 4.282349 3.755243 2.707912 1.382302 18 H 3.428613 4.498671 4.486404 2.642547 2.209616 19 O 4.026290 4.914359 3.089985 4.555760 1.389391 20 O 4.646181 5.420418 4.557913 3.087842 2.258957 21 C 5.002098 5.798495 4.282304 4.279762 2.257228 22 H 5.756552 6.733758 5.147455 5.145118 2.956302 23 H 5.615001 6.134285 4.515685 4.512940 3.043746 16 17 18 19 20 16 H 0.000000 17 C 2.209969 0.000000 18 H 2.687087 1.081142 0.000000 19 O 2.099913 2.258990 3.251964 0.000000 20 O 3.252233 1.389668 2.099942 2.294846 0.000000 21 C 3.191444 2.257405 3.191274 1.422351 1.422206 22 H 3.698338 2.956759 3.698237 2.075577 2.075458 23 H 4.021763 3.043772 4.021717 2.066912 2.066984 21 22 23 21 C 0.000000 22 H 1.103000 0.000000 23 H 1.095715 1.802200 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 -0.810201 -0.704532 1.471124 2 6 0 -1.098541 -1.366143 0.291032 3 6 0 -1.100904 1.366499 0.289427 4 6 0 -0.811256 0.706764 1.470107 5 1 0 -0.371211 -1.244180 2.306731 6 1 0 -0.373047 1.248213 2.304970 7 6 0 -2.083313 -0.780151 -0.699974 8 1 0 -1.888640 -1.174503 -1.706437 9 1 0 -3.087068 -1.140661 -0.436090 10 6 0 -2.083742 0.777759 -0.701740 11 1 0 -1.887699 1.170012 -1.708772 12 1 0 -3.088197 1.138246 -0.440423 13 1 0 -0.963170 2.445540 0.239882 14 1 0 -0.959871 -2.445145 0.243159 15 6 0 0.756203 0.690854 -0.903914 16 1 0 0.443078 1.343070 -1.707241 17 6 0 0.755864 -0.691447 -0.902959 18 1 0 0.443617 -1.344018 -1.706403 19 8 0 1.816385 1.147565 -0.130714 20 8 0 1.817002 -1.147281 -0.130058 21 6 0 2.552215 0.000366 0.276190 22 1 0 3.544578 0.000477 -0.205292 23 1 0 2.662581 0.000862 1.366333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399859 0.9975001 0.9284012 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 648.5648588498 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000386 0.000519 -0.000148 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424766 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.000103610 0.000193993 -0.000156976 2 6 0.000040657 0.000042291 0.000163724 3 6 -0.000001560 -0.000059266 0.000120603 4 6 0.000111606 -0.000181405 -0.000118245 5 1 -0.000137120 -0.000004925 -0.000062694 6 1 -0.000131134 0.000003760 -0.000061011 7 6 -0.000224120 -0.000069132 -0.000067717 8 1 -0.000007865 -0.000021206 0.000004937 9 1 -0.000003985 0.000023602 0.000033722 10 6 -0.000189794 0.000075280 -0.000065337 11 1 -0.000008220 0.000021781 0.000006816 12 1 -0.000007757 -0.000024334 0.000032866 13 1 -0.000027650 0.000010808 -0.000007319 14 1 -0.000044024 -0.000014583 -0.000017501 15 6 0.000179000 -0.000039063 -0.000564790 16 1 0.000186538 0.000019798 0.000073242 17 6 0.000067422 0.000042067 -0.000618239 18 1 0.000201769 -0.000015271 0.000090049 19 8 -0.000224265 -0.000461615 0.000787651 20 8 -0.000142028 0.000478185 0.000791233 21 6 -0.000052562 -0.000020341 0.000166734 22 1 0.000222637 -0.000003418 -0.000314420 23 1 0.000088846 0.000002992 -0.000217328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791233 RMS 0.000214062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464029 RMS 0.000106978 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25955 0.28656 Eigenvalues --- 0.29606 0.29902 0.30413 0.31512 0.31906 Eigenvalues --- 0.32029 0.32719 0.33946 0.35270 0.35271 Eigenvalues --- 0.35974 0.36064 0.37397 0.38793 0.39098 Eigenvalues --- 0.41531 0.41663 0.43836 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56178 -0.56170 -0.17478 0.17476 -0.15240 D72 R18 D29 D1 D35 1 0.15230 0.12433 0.11767 -0.11764 -0.11197 RFO step: Lambda0=5.710672508D-09 Lambda=-4.51967638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05908160 RMS(Int)= 0.03272629 Iteration 2 RMS(Cart)= 0.04434370 RMS(Int)= 0.00458583 Iteration 3 RMS(Cart)= 0.00273399 RMS(Int)= 0.00388575 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00388575 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61404 -0.00017 0.00000 -0.00227 -0.00272 2.61131 R2 2.66697 0.00020 0.00000 -0.00036 -0.00132 2.66564 R3 2.05466 0.00001 0.00000 -0.00077 -0.00077 2.05389 R4 2.86295 -0.00011 0.00000 -0.00152 -0.00064 2.86231 R5 2.05778 -0.00001 0.00000 0.00007 0.00007 2.05785 R6 4.35853 -0.00028 0.00000 -0.00270 -0.00311 4.35542 R7 2.61381 -0.00014 0.00000 -0.00014 -0.00060 2.61320 R8 2.86279 -0.00009 0.00000 -0.00009 0.00080 2.86359 R9 2.05777 -0.00001 0.00000 0.00020 0.00020 2.05796 R10 4.36253 -0.00028 0.00000 -0.03819 -0.03855 4.32398 R11 2.05467 0.00001 0.00000 -0.00092 -0.00092 2.05375 R12 2.07559 -0.00001 0.00000 0.00026 0.00026 2.07584 R13 2.07623 0.00001 0.00000 0.00029 0.00029 2.07652 R14 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94584 R15 2.07561 -0.00001 0.00000 0.00010 0.00010 2.07571 R16 2.07626 0.00001 0.00000 -0.00004 -0.00004 2.07622 R17 2.04297 -0.00001 0.00000 0.00168 0.00168 2.04466 R18 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R19 2.62557 0.00046 0.00000 0.00955 0.00999 2.63556 R20 2.04306 -0.00001 0.00000 0.00090 0.00090 2.04396 R21 2.62609 0.00042 0.00000 0.00481 0.00489 2.63098 R22 2.68785 0.00005 0.00000 -0.00633 -0.00683 2.68102 R23 2.68758 0.00008 0.00000 -0.00364 -0.00444 2.68314 R24 2.08437 -0.00005 0.00000 0.00945 0.00945 2.09382 R25 2.07060 -0.00023 0.00000 -0.00722 -0.00722 2.06338 A1 2.06862 0.00002 0.00000 0.00102 0.00166 2.07028 A2 2.09718 -0.00003 0.00000 -0.00052 -0.00082 2.09637 A3 2.09115 0.00000 0.00000 -0.00083 -0.00125 2.08990 A4 2.10428 0.00000 0.00000 0.00512 0.00474 2.10902 A5 2.07703 0.00001 0.00000 -0.00016 -0.00092 2.07612 A6 1.70533 -0.00004 0.00000 -0.01544 -0.01463 1.69070 A7 2.02337 0.00003 0.00000 0.00037 0.00148 2.02485 A8 1.64170 -0.00005 0.00000 0.00269 0.00145 1.64315 A9 1.73627 -0.00001 0.00000 0.00059 0.00088 1.73715 A10 2.10480 -0.00001 0.00000 0.00117 0.00082 2.10562 A11 2.07715 0.00001 0.00000 -0.00138 -0.00208 2.07508 A12 1.70439 -0.00004 0.00000 -0.00732 -0.00651 1.69787 A13 2.02349 0.00004 0.00000 -0.00092 0.00019 2.02368 A14 1.64081 -0.00005 0.00000 0.00959 0.00835 1.64916 A15 1.73629 0.00000 0.00000 0.00082 0.00110 1.73739 A16 2.06888 0.00001 0.00000 -0.00121 -0.00059 2.06829 A17 2.09108 0.00001 0.00000 -0.00023 -0.00065 2.09043 A18 2.09706 -0.00003 0.00000 0.00036 0.00007 2.09713 A19 1.92337 0.00000 0.00000 -0.00113 -0.00104 1.92234 A20 1.88580 -0.00004 0.00000 0.00128 0.00138 1.88718 A21 1.96894 0.00004 0.00000 -0.00012 -0.00043 1.96852 A22 1.83817 0.00002 0.00000 -0.00056 -0.00061 1.83756 A23 1.93697 -0.00001 0.00000 0.00010 0.00036 1.93733 A24 1.90514 -0.00001 0.00000 0.00046 0.00038 1.90552 A25 1.96894 0.00003 0.00000 -0.00020 -0.00048 1.96846 A26 1.92333 0.00000 0.00000 -0.00109 -0.00100 1.92233 A27 1.88598 -0.00004 0.00000 0.00016 0.00024 1.88623 A28 1.93704 -0.00001 0.00000 -0.00046 -0.00021 1.93684 A29 1.90507 0.00000 0.00000 0.00115 0.00106 1.90613 A30 1.83803 0.00001 0.00000 0.00054 0.00050 1.83853 A31 1.54534 -0.00001 0.00000 0.00404 0.00352 1.54885 A32 1.86723 0.00001 0.00000 0.00556 0.00578 1.87301 A33 1.80284 -0.00018 0.00000 -0.02962 -0.02509 1.77775 A34 2.21897 -0.00001 0.00000 0.00056 0.00198 2.22096 A35 2.02219 0.00006 0.00000 0.01659 0.02023 2.04242 A36 1.90553 0.00005 0.00000 -0.00691 -0.01376 1.89177 A37 1.86825 0.00001 0.00000 -0.00357 -0.00325 1.86499 A38 1.54673 -0.00002 0.00000 -0.00798 -0.00842 1.53831 A39 1.80294 -0.00020 0.00000 -0.03141 -0.02704 1.77590 A40 2.21824 -0.00001 0.00000 0.00709 0.00841 2.22665 A41 1.90521 0.00006 0.00000 -0.00375 -0.01100 1.89421 A42 2.02180 0.00005 0.00000 0.02014 0.02359 2.04538 A43 1.86380 -0.00027 0.00000 -0.01840 -0.04401 1.81980 A44 1.86389 -0.00027 0.00000 -0.01924 -0.04560 1.81829 A45 1.87726 0.00041 0.00000 -0.00753 -0.02904 1.84822 A46 1.91822 -0.00018 0.00000 0.00557 0.01008 1.92831 A47 1.91385 -0.00014 0.00000 -0.00465 0.00137 1.91522 A48 1.91823 -0.00018 0.00000 0.00553 0.01006 1.92830 A49 1.91413 -0.00014 0.00000 -0.00728 -0.00125 1.91288 A50 1.92163 0.00022 0.00000 0.00795 0.00765 1.92927 D1 -0.58536 0.00009 0.00000 0.01079 0.01076 -0.57460 D2 2.98824 -0.00002 0.00000 -0.00320 -0.00367 2.98457 D3 1.14914 0.00001 0.00000 0.00560 0.00444 1.15358 D4 2.80070 0.00014 0.00000 0.01241 0.01278 2.81348 D5 0.09111 0.00002 0.00000 -0.00158 -0.00165 0.08946 D6 -1.74799 0.00005 0.00000 0.00722 0.00647 -1.74153 D7 0.00033 0.00000 0.00000 -0.00364 -0.00363 -0.00330 D8 -2.89799 0.00005 0.00000 0.00126 0.00164 -2.89635 D9 2.89833 -0.00005 0.00000 -0.00521 -0.00559 2.89274 D10 0.00001 0.00000 0.00000 -0.00031 -0.00032 -0.00031 D11 2.73099 -0.00007 0.00000 -0.01534 -0.01540 2.71558 D12 -1.55238 -0.00007 0.00000 -0.01589 -0.01591 -1.56828 D13 0.55532 -0.00008 0.00000 -0.01451 -0.01476 0.54056 D14 -0.82996 0.00003 0.00000 -0.00192 -0.00197 -0.83193 D15 1.16987 0.00003 0.00000 -0.00248 -0.00248 1.16739 D16 -3.00563 0.00002 0.00000 -0.00110 -0.00133 -3.00696 D17 0.96076 0.00001 0.00000 0.00019 0.00004 0.96080 D18 2.96058 0.00000 0.00000 -0.00036 -0.00047 2.96011 D19 -1.21491 -0.00001 0.00000 0.00102 0.00068 -1.21423 D20 -0.99352 0.00000 0.00000 -0.00869 -0.00750 -1.00102 D21 3.04545 0.00002 0.00000 -0.01252 -0.01268 3.03277 D22 1.01648 -0.00002 0.00000 -0.02846 -0.03277 0.98371 D23 1.12890 -0.00002 0.00000 -0.00548 -0.00476 1.12414 D24 -1.11531 0.00000 0.00000 -0.00931 -0.00995 -1.12525 D25 3.13890 -0.00004 0.00000 -0.02525 -0.03003 3.10887 D26 -3.10964 0.00001 0.00000 -0.00439 -0.00277 -3.11241 D27 0.92934 0.00002 0.00000 -0.00822 -0.00796 0.92138 D28 -1.09964 -0.00001 0.00000 -0.02416 -0.02804 -1.12768 D29 0.58407 -0.00009 0.00000 0.00007 0.00013 0.58420 D30 -2.80165 -0.00013 0.00000 -0.00493 -0.00527 -2.80692 D31 -2.98749 0.00001 0.00000 -0.00311 -0.00264 -2.99013 D32 -0.09003 -0.00003 0.00000 -0.00811 -0.00804 -0.09807 D33 -1.14890 0.00000 0.00000 -0.00702 -0.00591 -1.15481 D34 1.74856 -0.00005 0.00000 -0.01202 -0.01131 1.73725 D35 -0.55265 0.00008 0.00000 -0.00447 -0.00424 -0.55689 D36 -2.72837 0.00007 0.00000 -0.00289 -0.00285 -2.73122 D37 1.55508 0.00007 0.00000 -0.00304 -0.00305 1.55203 D38 3.00633 -0.00001 0.00000 -0.00126 -0.00101 3.00531 D39 0.83060 -0.00003 0.00000 0.00033 0.00038 0.83098 D40 -1.16913 -0.00002 0.00000 0.00017 0.00018 -1.16895 D41 1.21602 0.00000 0.00000 -0.00695 -0.00659 1.20943 D42 -0.95971 -0.00001 0.00000 -0.00536 -0.00520 -0.96490 D43 -2.95944 -0.00001 0.00000 -0.00552 -0.00540 -2.96484 D44 -3.04431 -0.00002 0.00000 0.00439 0.00462 -3.03970 D45 0.99461 0.00000 0.00000 0.00112 -0.00008 0.99453 D46 -1.01529 0.00002 0.00000 0.01990 0.02409 -0.99120 D47 1.11625 0.00000 0.00000 0.00247 0.00320 1.11945 D48 -1.12801 0.00002 0.00000 -0.00080 -0.00150 -1.12950 D49 -3.13791 0.00004 0.00000 0.01798 0.02268 -3.11523 D50 -0.92833 -0.00002 0.00000 0.00113 0.00093 -0.92740 D51 3.11060 0.00000 0.00000 -0.00214 -0.00377 3.10683 D52 1.10070 0.00002 0.00000 0.01664 0.02041 1.12110 D53 -0.00157 0.00000 0.00000 0.01083 0.01082 0.00925 D54 2.16664 0.00002 0.00000 0.00889 0.00898 2.17562 D55 -2.09837 0.00003 0.00000 0.00996 0.01009 -2.08828 D56 -2.16979 -0.00002 0.00000 0.01233 0.01223 -2.15756 D57 -0.00158 0.00000 0.00000 0.01039 0.01039 0.00881 D58 2.01659 0.00001 0.00000 0.01147 0.01151 2.02810 D59 2.09505 -0.00003 0.00000 0.01269 0.01254 2.10759 D60 -2.01993 -0.00001 0.00000 0.01075 0.01070 -2.00922 D61 -0.00175 0.00000 0.00000 0.01182 0.01182 0.01007 D62 -0.00064 0.00000 0.00000 0.00440 0.00441 0.00377 D63 1.77177 -0.00003 0.00000 -0.00594 -0.00571 1.76606 D64 -1.94105 0.00020 0.00000 0.04419 0.04195 -1.89910 D65 -1.77068 0.00001 0.00000 -0.00590 -0.00610 -1.77677 D66 0.00173 -0.00001 0.00000 -0.01624 -0.01621 -0.01448 D67 2.57210 0.00021 0.00000 0.03389 0.03144 2.60354 D68 1.93931 -0.00018 0.00000 -0.03028 -0.02794 1.91137 D69 -2.57148 -0.00021 0.00000 -0.04062 -0.03805 -2.60953 D70 -0.00110 0.00001 0.00000 0.00951 0.00960 0.00850 D71 2.06010 0.00001 0.00000 0.21752 0.21421 2.27431 D72 -2.56670 -0.00009 0.00000 0.21176 0.21063 -2.35607 D73 0.07780 0.00006 0.00000 0.22833 0.22476 0.30256 D74 -2.05943 -0.00002 0.00000 -0.22255 -0.21902 -2.27846 D75 -0.07607 -0.00008 0.00000 -0.24330 -0.23952 -0.31559 D76 2.56584 0.00009 0.00000 -0.20312 -0.20154 2.36430 D77 -0.12350 -0.00014 0.00000 -0.37549 -0.37336 -0.49686 D78 1.96446 -0.00021 0.00000 -0.37014 -0.37293 1.59152 D79 -2.20403 -0.00013 0.00000 -0.35971 -0.35598 -2.56001 D80 0.12284 0.00015 0.00000 0.38112 0.37895 0.50179 D81 -1.96510 0.00022 0.00000 0.37574 0.37850 -1.58660 D82 2.20320 0.00014 0.00000 0.36702 0.36330 2.56650 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.685852 0.001800 NO RMS Displacement 0.100601 0.001200 NO Predicted change in Energy=-4.818819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824939 0.706955 1.539387 2 6 0 1.128457 1.368152 0.364570 3 6 0 1.117785 -1.364222 0.361121 4 6 0 0.821156 -0.703638 1.539216 5 1 0 0.376490 1.247258 2.368999 6 1 0 0.370238 -1.242198 2.368526 7 6 0 2.111111 0.779218 -0.626274 8 1 0 1.913568 1.171052 -1.633309 9 1 0 3.116013 1.140294 -0.366925 10 6 0 2.110498 -0.779653 -0.623299 11 1 0 1.921499 -1.174648 -1.630664 12 1 0 3.112090 -1.141091 -0.352566 13 1 0 0.978530 -2.443257 0.313452 14 1 0 0.990000 2.447189 0.316041 15 6 0 -0.722941 -0.691546 -0.819925 16 1 0 -0.415660 -1.345487 -1.625303 17 6 0 -0.728884 0.691376 -0.820464 18 1 0 -0.417096 1.352019 -1.618110 19 8 0 -1.764186 -1.135715 -0.005276 20 8 0 -1.764317 1.129718 0.000574 21 6 0 -2.609078 -0.004093 0.130381 22 1 0 -3.384771 -0.002278 -0.660800 23 1 0 -3.071000 -0.005348 1.119751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381846 0.000000 3 C 2.400801 2.732398 0.000000 4 C 1.410598 2.401362 1.382847 0.000000 5 H 1.086872 2.144249 3.376525 2.166164 0.000000 6 H 2.166430 3.377079 2.145551 1.086797 2.489464 7 C 2.519830 1.514670 2.560465 2.924413 3.492796 8 H 3.386222 2.155637 3.322444 3.843532 4.287993 9 H 3.011782 2.130113 3.285661 3.507111 3.873203 10 C 2.922306 2.559952 1.515349 2.518859 4.008615 11 H 3.846049 3.328019 2.156177 3.388324 4.924427 12 H 3.496543 3.278015 2.129880 3.003095 4.538131 13 H 3.383835 3.814699 1.089027 2.133901 4.267040 14 H 2.133597 1.088965 3.813819 3.384136 2.455782 15 C 3.149300 3.012152 2.288151 2.819561 3.890623 16 H 3.970751 3.702396 2.509519 3.457725 4.827451 17 C 2.825510 2.304788 3.005298 3.149092 3.421043 18 H 3.453772 2.513964 3.694751 3.965816 4.066668 19 O 3.533409 3.843634 2.914141 3.042390 3.987259 20 O 3.041532 2.925318 3.828347 3.523249 3.194731 21 C 3.779333 3.988367 3.974002 3.773683 3.935849 22 H 4.802654 4.826872 4.813753 4.798103 4.988798 23 H 3.982688 4.482437 4.468554 3.976485 3.874897 6 7 8 9 10 6 H 0.000000 7 C 4.010683 0.000000 8 H 4.921415 1.098488 0.000000 9 H 4.549532 1.098848 1.746581 0.000000 10 C 3.491914 1.558873 2.205482 2.182426 0.000000 11 H 4.290045 2.205072 2.345715 2.895316 1.098420 12 H 3.864235 2.182764 2.902199 2.281434 1.098690 13 H 2.456804 3.542621 4.210392 4.227716 2.219557 14 H 4.267127 2.219679 2.506286 2.587343 3.542652 15 C 3.415330 3.198827 3.328971 4.277664 2.841619 16 H 4.071729 3.449203 3.429043 4.498371 2.775907 17 C 3.887986 2.847981 2.805951 3.897493 3.203887 18 H 4.821112 2.775548 2.337729 3.754084 3.452884 19 O 3.194063 4.366982 4.636544 5.396976 3.939785 20 O 3.973601 3.941412 4.024689 4.894158 4.364528 21 C 3.926642 4.844200 4.994586 5.859487 4.841892 22 H 4.981396 5.551273 5.513154 6.606967 5.550107 23 H 3.864111 5.524347 5.814566 6.465433 5.521385 11 12 13 14 15 11 H 0.000000 12 H 1.747045 0.000000 13 H 2.505623 2.586753 0.000000 14 H 4.216047 4.222091 4.890460 0.000000 15 C 2.807801 3.889470 2.692218 3.751832 0.000000 16 H 2.343401 3.755883 2.628239 4.486545 1.081986 17 C 3.341108 4.281348 3.745258 2.707228 1.382935 18 H 3.442853 4.502483 4.481387 2.630638 2.215130 19 O 4.028359 4.888630 3.055118 4.530561 1.394680 20 O 4.642874 5.390790 4.515224 3.069448 2.252706 21 C 4.999760 5.853013 4.342115 4.358511 2.221077 22 H 5.520108 6.603113 5.093716 5.108104 2.754224 23 H 5.818685 6.456642 4.795019 4.811716 3.121953 16 17 18 19 20 16 H 0.000000 17 C 2.212393 0.000000 18 H 2.697516 1.081619 0.000000 19 O 2.118258 2.252697 3.256487 0.000000 20 O 3.254073 1.392253 2.117678 2.265440 0.000000 21 C 3.113333 2.218764 3.114649 1.418736 1.419858 22 H 3.398542 2.749615 3.399655 2.083431 2.084395 23 H 4.047484 3.120155 4.047410 2.061838 2.061153 21 22 23 21 C 0.000000 22 H 1.108003 0.000000 23 H 1.091892 1.807990 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 -0.838913 -0.712937 1.459171 2 6 0 -1.118640 -1.367380 0.274706 3 6 0 -1.101618 1.364943 0.285610 4 6 0 -0.831887 0.697625 1.466372 5 1 0 -0.409634 -1.258558 2.295417 6 1 0 -0.397654 1.230846 2.307946 7 6 0 -2.078423 -0.771017 -0.733952 8 1 0 -1.860192 -1.158166 -1.738525 9 1 0 -3.089492 -1.130996 -0.498111 10 6 0 -2.074293 0.787812 -0.722907 11 1 0 -1.862788 1.187502 -1.723926 12 1 0 -3.080637 1.150270 -0.471878 13 1 0 -0.958892 2.443869 0.246521 14 1 0 -0.981651 -2.446484 0.223584 15 6 0 0.762506 0.693890 -0.859101 16 1 0 0.474103 1.352682 -1.667500 17 6 0 0.765283 -0.689022 -0.866660 18 1 0 0.469187 -1.344821 -1.674221 19 8 0 1.787027 1.131375 -0.019996 20 8 0 1.781827 -1.134052 -0.025855 21 6 0 2.626207 -0.002958 0.127919 22 1 0 3.418713 -0.002591 -0.646422 23 1 0 3.066768 -0.007879 1.126974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697587 0.9967748 0.9246092 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 649.6468475369 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002867 0.000919 0.001135 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489932494 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280121 0.000093967 0.000533088 2 6 -0.000213810 0.000293120 -0.000416732 3 6 0.000106625 -0.000162393 -0.000070096 4 6 0.000202051 -0.000192715 0.000173410 5 1 -0.000115042 -0.000005452 -0.000034511 6 1 -0.000160907 0.000013749 -0.000046446 7 6 -0.000055170 -0.000466381 0.000001661 8 1 -0.000038083 -0.000123849 0.000099829 9 1 -0.000123402 -0.000008867 0.000080268 10 6 -0.000342469 0.000421818 -0.000004017 11 1 -0.000019266 0.000120286 0.000084674 12 1 -0.000091256 0.000017054 0.000093523 13 1 0.000049745 0.000033362 -0.000124387 14 1 0.000183597 -0.000002772 -0.000051806 15 6 0.001992487 -0.001571256 -0.000707787 16 1 0.000015382 -0.000047680 0.000007680 17 6 0.003256710 0.001535621 -0.000375921 18 1 -0.000099370 -0.000006645 -0.000116737 19 8 -0.004218421 -0.001980104 -0.001656112 20 8 -0.005191278 0.001860278 -0.001722716 21 6 0.001611276 0.000203725 0.003284300 22 1 0.002265129 0.000071468 0.000292010 23 1 0.000705353 -0.000096334 0.000676824 ------------------------------------------------------------------- Cartesian Forces: Max 0.005191278 RMS 0.001198112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002645478 RMS 0.000558689 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00189 0.00288 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05472 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18548 0.18960 Eigenvalues --- 0.22672 0.25198 0.25517 0.25888 0.28331 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31777 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36914 0.38790 0.39040 Eigenvalues --- 0.41432 0.41517 0.43833 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 -0.56231 -0.56143 0.17507 -0.17473 0.15566 D76 R18 D1 D29 D35 1 -0.15496 0.12352 -0.11776 0.11776 -0.11203 RFO step: Lambda0=9.823879500D-06 Lambda=-1.71689331D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05532526 RMS(Int)= 0.00370329 Iteration 2 RMS(Cart)= 0.00445096 RMS(Int)= 0.00122981 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00122979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 0.00055 0.00000 0.00176 0.00160 2.61291 R2 2.66564 0.00053 0.00000 0.00267 0.00231 2.66796 R3 2.05389 0.00002 0.00000 0.00040 0.00040 2.05429 R4 2.86231 -0.00015 0.00000 -0.00059 -0.00031 2.86200 R5 2.05785 -0.00002 0.00000 -0.00013 -0.00013 2.05772 R6 4.35542 -0.00020 0.00000 0.00043 0.00031 4.35573 R7 2.61320 0.00031 0.00000 0.00001 -0.00017 2.61304 R8 2.86359 -0.00025 0.00000 -0.00179 -0.00150 2.86210 R9 2.05796 -0.00003 0.00000 -0.00026 -0.00026 2.05770 R10 4.32398 -0.00022 0.00000 0.02522 0.02511 4.34909 R11 2.05375 0.00002 0.00000 0.00053 0.00053 2.05428 R12 2.07584 -0.00013 0.00000 -0.00034 -0.00034 2.07550 R13 2.07652 -0.00010 0.00000 -0.00023 -0.00023 2.07629 R14 2.94584 -0.00023 0.00000 -0.00342 -0.00267 2.94317 R15 2.07571 -0.00012 0.00000 -0.00032 -0.00032 2.07540 R16 2.07622 -0.00007 0.00000 0.00007 0.00007 2.07630 R17 2.04466 0.00003 0.00000 -0.00108 -0.00108 2.04358 R18 2.61337 0.00205 0.00000 0.00147 0.00127 2.61464 R19 2.63556 0.00210 0.00000 -0.00134 -0.00120 2.63437 R20 2.04396 0.00005 0.00000 -0.00052 -0.00052 2.04344 R21 2.63098 0.00265 0.00000 0.00328 0.00326 2.63424 R22 2.68102 -0.00028 0.00000 0.00404 0.00395 2.68497 R23 2.68314 -0.00058 0.00000 0.00167 0.00145 2.68460 R24 2.09382 -0.00179 0.00000 -0.00758 -0.00758 2.08624 R25 2.06338 0.00031 0.00000 0.00361 0.00361 2.06698 A1 2.07028 -0.00004 0.00000 -0.00120 -0.00099 2.06929 A2 2.09637 0.00000 0.00000 0.00016 0.00006 2.09642 A3 2.08990 0.00003 0.00000 0.00034 0.00020 2.09010 A4 2.10902 -0.00028 0.00000 -0.00230 -0.00241 2.10661 A5 2.07612 0.00013 0.00000 0.00185 0.00159 2.07770 A6 1.69070 0.00018 0.00000 0.00701 0.00728 1.69799 A7 2.02485 0.00013 0.00000 -0.00180 -0.00143 2.02341 A8 1.64315 -0.00013 0.00000 -0.00107 -0.00148 1.64167 A9 1.73715 -0.00002 0.00000 -0.00071 -0.00062 1.73653 A10 2.10562 -0.00023 0.00000 -0.00031 -0.00042 2.10520 A11 2.07508 0.00012 0.00000 0.00269 0.00246 2.07753 A12 1.69787 0.00020 0.00000 0.00153 0.00181 1.69968 A13 2.02368 0.00012 0.00000 -0.00050 -0.00015 2.02353 A14 1.64916 -0.00013 0.00000 -0.00442 -0.00483 1.64433 A15 1.73739 -0.00010 0.00000 -0.00181 -0.00173 1.73566 A16 2.06829 0.00005 0.00000 0.00042 0.00062 2.06892 A17 2.09043 -0.00002 0.00000 -0.00022 -0.00035 2.09009 A18 2.09713 -0.00003 0.00000 -0.00031 -0.00040 2.09673 A19 1.92234 -0.00004 0.00000 0.00023 0.00026 1.92260 A20 1.88718 -0.00013 0.00000 -0.00126 -0.00123 1.88595 A21 1.96852 0.00022 0.00000 0.00110 0.00099 1.96950 A22 1.83756 0.00008 0.00000 0.00053 0.00052 1.83808 A23 1.93733 -0.00008 0.00000 -0.00072 -0.00063 1.93670 A24 1.90552 -0.00006 0.00000 0.00006 0.00003 1.90555 A25 1.96846 0.00029 0.00000 0.00121 0.00112 1.96958 A26 1.92233 -0.00004 0.00000 0.00078 0.00081 1.92314 A27 1.88623 -0.00016 0.00000 -0.00110 -0.00107 1.88515 A28 1.93684 -0.00010 0.00000 -0.00038 -0.00030 1.93654 A29 1.90613 -0.00009 0.00000 -0.00059 -0.00062 1.90551 A30 1.83853 0.00009 0.00000 -0.00005 -0.00007 1.83846 A31 1.54885 0.00029 0.00000 -0.00155 -0.00177 1.54708 A32 1.87301 -0.00014 0.00000 -0.00420 -0.00414 1.86887 A33 1.77775 0.00016 0.00000 0.00752 0.00896 1.78671 A34 2.22096 -0.00021 0.00000 -0.00100 -0.00048 2.22047 A35 2.04242 0.00005 0.00000 -0.01235 -0.01117 2.03124 A36 1.89177 -0.00001 0.00000 0.01194 0.00977 1.90154 A37 1.86499 -0.00009 0.00000 0.00245 0.00257 1.86756 A38 1.53831 0.00033 0.00000 0.00658 0.00641 1.54472 A39 1.77590 0.00033 0.00000 0.01113 0.01244 1.78834 A40 2.22665 -0.00023 0.00000 -0.00553 -0.00507 2.22158 A41 1.89421 -0.00016 0.00000 0.00954 0.00722 1.90143 A42 2.04538 0.00012 0.00000 -0.01500 -0.01384 2.03155 A43 1.81980 -0.00053 0.00000 0.03656 0.02838 1.84818 A44 1.81829 -0.00057 0.00000 0.03856 0.03004 1.84833 A45 1.84822 0.00236 0.00000 0.03161 0.02491 1.87313 A46 1.92831 -0.00161 0.00000 -0.01545 -0.01380 1.91451 A47 1.91522 -0.00017 0.00000 -0.00246 -0.00087 1.91436 A48 1.92830 -0.00168 0.00000 -0.01582 -0.01415 1.91414 A49 1.91288 -0.00007 0.00000 0.00029 0.00191 1.91479 A50 1.92927 0.00120 0.00000 0.00287 0.00272 1.93199 D1 -0.57460 0.00008 0.00000 -0.00422 -0.00424 -0.57883 D2 2.98457 0.00010 0.00000 0.00230 0.00215 2.98672 D3 1.15358 -0.00002 0.00000 -0.00161 -0.00198 1.15160 D4 2.81348 0.00010 0.00000 -0.00107 -0.00096 2.81252 D5 0.08946 0.00013 0.00000 0.00544 0.00542 0.09488 D6 -1.74153 0.00000 0.00000 0.00153 0.00129 -1.74024 D7 -0.00330 0.00003 0.00000 0.00351 0.00351 0.00021 D8 -2.89635 0.00003 0.00000 0.00400 0.00413 -2.89222 D9 2.89274 0.00001 0.00000 0.00036 0.00023 2.89297 D10 -0.00031 0.00001 0.00000 0.00085 0.00085 0.00054 D11 2.71558 0.00001 0.00000 0.00488 0.00487 2.72045 D12 -1.56828 0.00001 0.00000 0.00494 0.00494 -1.56334 D13 0.54056 -0.00002 0.00000 0.00484 0.00476 0.54532 D14 -0.83193 -0.00002 0.00000 -0.00061 -0.00063 -0.83256 D15 1.16739 -0.00002 0.00000 -0.00056 -0.00055 1.16683 D16 -3.00696 -0.00004 0.00000 -0.00066 -0.00073 -3.00769 D17 0.96080 -0.00008 0.00000 -0.00229 -0.00235 0.95845 D18 2.96011 -0.00008 0.00000 -0.00224 -0.00228 2.95784 D19 -1.21423 -0.00010 0.00000 -0.00234 -0.00246 -1.21668 D20 -1.00102 0.00007 0.00000 0.00287 0.00326 -0.99776 D21 3.03277 0.00022 0.00000 0.00587 0.00578 3.03855 D22 0.98371 0.00000 0.00000 0.01900 0.01757 1.00128 D23 1.12414 -0.00021 0.00000 0.00145 0.00170 1.12584 D24 -1.12525 -0.00006 0.00000 0.00444 0.00421 -1.12104 D25 3.10887 -0.00028 0.00000 0.01757 0.01600 3.12487 D26 -3.11241 -0.00011 0.00000 -0.00076 -0.00021 -3.11262 D27 0.92138 0.00004 0.00000 0.00224 0.00230 0.92368 D28 -1.12768 -0.00018 0.00000 0.01537 0.01409 -1.11359 D29 0.58420 -0.00013 0.00000 -0.00281 -0.00279 0.58141 D30 -2.80692 -0.00012 0.00000 -0.00329 -0.00339 -2.81032 D31 -2.99013 -0.00009 0.00000 0.00199 0.00214 -2.98799 D32 -0.09807 -0.00008 0.00000 0.00151 0.00154 -0.09653 D33 -1.15481 -0.00005 0.00000 0.00155 0.00190 -1.15291 D34 1.73725 -0.00004 0.00000 0.00107 0.00130 1.73855 D35 -0.55689 0.00004 0.00000 0.00268 0.00275 -0.55414 D36 -2.73122 0.00000 0.00000 0.00169 0.00170 -2.72952 D37 1.55203 0.00000 0.00000 0.00195 0.00194 1.55397 D38 3.00531 0.00000 0.00000 -0.00274 -0.00265 3.00266 D39 0.83098 -0.00005 0.00000 -0.00372 -0.00371 0.82728 D40 -1.16895 -0.00004 0.00000 -0.00347 -0.00346 -1.17241 D41 1.20943 0.00015 0.00000 0.00168 0.00181 1.21124 D42 -0.96490 0.00011 0.00000 0.00070 0.00076 -0.96414 D43 -2.96484 0.00011 0.00000 0.00096 0.00101 -2.96383 D44 -3.03970 -0.00018 0.00000 -0.00205 -0.00193 -3.04163 D45 0.99453 -0.00003 0.00000 0.00055 0.00016 0.99469 D46 -0.99120 -0.00005 0.00000 -0.01442 -0.01305 -1.00425 D47 1.11945 0.00005 0.00000 -0.00112 -0.00085 1.11860 D48 -1.12950 0.00020 0.00000 0.00148 0.00124 -1.12826 D49 -3.11523 0.00018 0.00000 -0.01349 -0.01197 -3.12721 D50 -0.92740 -0.00002 0.00000 0.00073 0.00069 -0.92670 D51 3.10683 0.00012 0.00000 0.00333 0.00279 3.10962 D52 1.12110 0.00011 0.00000 -0.01164 -0.01043 1.11068 D53 0.00925 -0.00002 0.00000 -0.00370 -0.00370 0.00555 D54 2.17562 0.00006 0.00000 -0.00206 -0.00203 2.17359 D55 -2.08828 0.00006 0.00000 -0.00269 -0.00265 -2.09092 D56 -2.15756 -0.00007 0.00000 -0.00427 -0.00431 -2.16186 D57 0.00881 0.00001 0.00000 -0.00263 -0.00263 0.00618 D58 2.02810 0.00001 0.00000 -0.00327 -0.00325 2.02485 D59 2.10759 -0.00008 0.00000 -0.00455 -0.00459 2.10300 D60 -2.00922 0.00000 0.00000 -0.00290 -0.00292 -2.01214 D61 0.01007 -0.00001 0.00000 -0.00354 -0.00354 0.00653 D62 0.00377 0.00001 0.00000 -0.00193 -0.00193 0.00184 D63 1.76606 0.00026 0.00000 0.00644 0.00648 1.77254 D64 -1.89910 -0.00027 0.00000 -0.01992 -0.02058 -1.91968 D65 -1.77677 -0.00016 0.00000 0.00417 0.00416 -1.77261 D66 -0.01448 0.00010 0.00000 0.01255 0.01257 -0.00191 D67 2.60354 -0.00043 0.00000 -0.01381 -0.01449 2.58905 D68 1.91137 0.00012 0.00000 0.01007 0.01080 1.92217 D69 -2.60953 0.00038 0.00000 0.01845 0.01921 -2.59032 D70 0.00850 -0.00015 0.00000 -0.00791 -0.00785 0.00065 D71 2.27431 -0.00134 0.00000 -0.11618 -0.11699 2.15732 D72 -2.35607 -0.00091 0.00000 -0.11710 -0.11721 -2.47328 D73 0.30256 -0.00125 0.00000 -0.11929 -0.12015 0.18241 D74 -2.27846 0.00146 0.00000 0.11995 0.12084 -2.15762 D75 -0.31559 0.00145 0.00000 0.13115 0.13212 -0.18347 D76 2.36430 0.00088 0.00000 0.11014 0.11048 2.47478 D77 -0.49686 0.00137 0.00000 0.20216 0.20245 -0.29441 D78 1.59152 -0.00010 0.00000 0.19360 0.19256 1.78409 D79 -2.56001 0.00022 0.00000 0.18539 0.18641 -2.37360 D80 0.50179 -0.00149 0.00000 -0.20666 -0.20697 0.29482 D81 -1.58660 -0.00006 0.00000 -0.19833 -0.19731 -1.78391 D82 2.56650 -0.00042 0.00000 -0.19178 -0.19277 2.37374 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360600 0.001800 NO RMS Displacement 0.055243 0.001200 NO Predicted change in Energy=-1.130135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788157 0.706251 1.530269 2 6 0 1.111013 1.367219 0.359491 3 6 0 1.107456 -1.366316 0.358429 4 6 0 0.786152 -0.705570 1.529839 5 1 0 0.322349 1.246157 2.350803 6 1 0 0.318369 -1.244632 2.349795 7 6 0 2.115261 0.778309 -0.609218 8 1 0 1.940002 1.169490 -1.620424 9 1 0 3.113469 1.140404 -0.326966 10 6 0 2.116291 -0.779147 -0.606644 11 1 0 1.947800 -1.173710 -1.617627 12 1 0 3.113125 -1.138937 -0.316680 13 1 0 0.969390 -2.445108 0.305249 14 1 0 0.974822 2.446279 0.306805 15 6 0 -0.716472 -0.690985 -0.871955 16 1 0 -0.388450 -1.344299 -1.668847 17 6 0 -0.717598 0.692622 -0.870916 18 1 0 -0.389416 1.348573 -1.665474 19 8 0 -1.783439 -1.145146 -0.098207 20 8 0 -1.784789 1.143719 -0.095806 21 6 0 -2.581079 -0.001344 0.174252 22 1 0 -3.467790 -0.000909 -0.483425 23 1 0 -2.880178 -0.002867 1.226362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382692 0.000000 3 C 2.402227 2.733537 0.000000 4 C 1.411822 2.402437 1.382759 0.000000 5 H 1.087084 2.145220 3.378012 2.167564 0.000000 6 H 2.167549 3.378071 2.145461 1.087077 2.490793 7 C 2.518690 1.514505 2.559576 2.923011 3.492153 8 H 3.386474 2.155547 3.322545 3.843355 4.288744 9 H 3.007472 2.128966 3.282910 3.503106 3.869364 10 C 2.921770 2.559469 1.514556 2.517785 4.008313 11 H 3.845553 3.326488 2.155939 3.387495 4.924051 12 H 3.495914 3.278182 2.128422 3.002040 4.537903 13 H 3.385939 3.815342 1.088891 2.135226 4.269472 14 H 2.135276 1.088896 3.815251 3.386083 2.458442 15 C 3.160198 3.015354 2.301441 2.833143 3.901004 16 H 3.977876 3.703359 2.519537 3.466879 4.834592 17 C 2.834285 2.304951 3.013526 3.159086 3.430359 18 H 3.465838 2.520341 3.702355 3.976366 4.080145 19 O 3.562683 3.859963 2.935082 3.073525 4.018746 20 O 3.074988 2.939883 3.856382 3.559821 3.230545 21 C 3.700166 3.941931 3.937304 3.697539 3.837125 22 H 4.761106 4.852599 4.848292 4.758760 4.894198 23 H 3.748585 4.307924 4.302735 3.745379 3.616712 6 7 8 9 10 6 H 0.000000 7 C 4.009597 0.000000 8 H 4.921415 1.098307 0.000000 9 H 4.545991 1.098725 1.746683 0.000000 10 C 3.491379 1.557458 2.203637 2.181114 0.000000 11 H 4.289582 2.203477 2.343215 2.894774 1.098252 12 H 3.864184 2.181087 2.899104 2.279365 1.098729 13 H 2.458686 3.541142 4.208994 4.225242 2.218639 14 H 4.269375 2.218518 2.505190 2.584721 3.541286 15 C 3.428861 3.201026 3.328427 4.280122 2.846525 16 H 4.081544 3.449181 3.426831 4.498647 2.778741 17 C 3.898610 2.846211 2.802143 3.895313 3.204195 18 H 4.831983 2.777461 2.336727 3.755681 3.453532 19 O 3.228034 4.377291 4.640981 5.408861 3.949729 20 O 4.013534 3.950634 4.024822 4.903710 4.379131 21 C 3.832174 4.824655 5.003188 5.829467 4.824942 22 H 4.889682 5.638570 5.648612 6.681321 5.639397 23 H 3.610372 5.379034 5.719507 6.296324 5.378403 11 12 13 14 15 11 H 0.000000 12 H 1.746899 0.000000 13 H 2.504235 2.586209 0.000000 14 H 4.213602 4.220764 4.891390 0.000000 15 C 2.808451 3.895485 2.702756 3.753981 0.000000 16 H 2.343029 3.759196 2.636772 4.486668 1.081413 17 C 3.338430 4.282082 3.751619 2.706774 1.383608 18 H 3.439009 4.502749 4.485770 2.637421 2.212789 19 O 4.028846 4.901439 3.070953 4.546468 1.394047 20 O 4.649584 5.408222 4.541589 3.078020 2.260497 21 C 5.009593 5.827443 4.312190 4.318896 2.246534 22 H 5.656014 6.680670 5.126860 5.133225 2.863025 23 H 5.724380 6.292163 4.651040 4.658855 3.091612 16 17 18 19 20 16 H 0.000000 17 C 2.212257 0.000000 18 H 2.692875 1.081341 0.000000 19 O 2.110111 2.260639 3.258567 0.000000 20 O 3.257983 1.393980 2.110187 2.288866 0.000000 21 C 3.163568 2.246448 3.163899 1.420826 1.420627 22 H 3.562619 2.862637 3.562966 2.072368 2.071935 23 H 4.048504 3.091769 4.048828 2.064490 2.064623 21 22 23 21 C 0.000000 22 H 1.103991 0.000000 23 H 1.093800 1.807945 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 -0.818730 -0.707461 1.466507 2 6 0 -1.107382 -1.367049 0.286058 3 6 0 -1.102489 1.366483 0.287977 4 6 0 -0.816038 0.704359 1.467621 5 1 0 -0.377476 -1.248455 2.299797 6 1 0 -0.372278 1.242332 2.301526 7 6 0 -2.082469 -0.776624 -0.711102 8 1 0 -1.877778 -1.166845 -1.717137 9 1 0 -3.088707 -1.138504 -0.458666 10 6 0 -2.082829 0.780828 -0.706921 11 1 0 -1.884534 1.176355 -1.712106 12 1 0 -3.087576 1.140825 -0.445976 13 1 0 -0.962406 2.445260 0.240010 14 1 0 -0.970218 -2.446123 0.236259 15 6 0 0.756461 0.691501 -0.889026 16 1 0 0.452294 1.345809 -1.694519 17 6 0 0.756894 -0.692106 -0.889410 18 1 0 0.451874 -1.347066 -1.693953 19 8 0 1.800463 1.144316 -0.083803 20 8 0 1.800648 -1.144550 -0.083772 21 6 0 2.589212 -0.000173 0.210757 22 1 0 3.494853 -0.000377 -0.420598 23 1 0 2.857286 0.000107 1.271198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522432 0.9973044 0.9259770 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 648.8385793338 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002037 -0.001349 -0.000790 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576944 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000035006 -0.000078854 -0.000135074 2 6 -0.000074312 -0.000101707 0.000098939 3 6 0.000001864 0.000075529 0.000115009 4 6 -0.000082070 0.000093090 -0.000090741 5 1 0.000013869 -0.000005134 0.000014146 6 1 0.000010448 0.000006186 0.000010059 7 6 0.000031028 0.000072994 -0.000002590 8 1 0.000008151 0.000018012 -0.000018742 9 1 0.000007510 0.000006183 -0.000011297 10 6 0.000035390 -0.000067315 -0.000005229 11 1 -0.000013186 -0.000020068 -0.000018188 12 1 0.000009182 -0.000006593 -0.000034517 13 1 -0.000034102 -0.000007592 0.000038299 14 1 -0.000028111 0.000006716 0.000052808 15 6 -0.000815356 0.000327433 0.000290159 16 1 0.000090181 -0.000012550 0.000066988 17 6 -0.000952457 -0.000335957 0.000371416 18 1 0.000057097 0.000004995 0.000044532 19 8 0.000832669 0.000196633 0.000143237 20 8 0.001030095 -0.000071944 0.000148701 21 6 0.000279570 -0.000100082 -0.001220268 22 1 -0.000599501 -0.000026378 0.000270728 23 1 0.000227049 0.000026402 -0.000128375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220268 RMS 0.000296567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955326 RMS 0.000149846 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00190 0.00406 0.00442 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23124 0.25513 0.25778 0.25890 0.28657 Eigenvalues --- 0.29151 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31962 0.32745 0.33963 0.35269 0.35270 Eigenvalues --- 0.35973 0.36065 0.37264 0.38792 0.39082 Eigenvalues --- 0.41525 0.41589 0.43837 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56236 0.56140 0.17449 -0.17442 -0.15656 D76 R18 D29 D1 D35 1 0.15620 -0.12389 -0.11774 0.11757 0.11208 RFO step: Lambda0=5.661595573D-07 Lambda=-2.07490712D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507541 RMS(Int)= 0.00001696 Iteration 2 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 -0.00012 0.00000 0.00065 0.00065 2.61356 R2 2.66796 -0.00015 0.00000 -0.00074 -0.00074 2.66722 R3 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R4 2.86200 0.00002 0.00000 0.00065 0.00065 2.86265 R5 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R6 4.35573 -0.00004 0.00000 -0.01515 -0.01515 4.34057 R7 2.61304 -0.00008 0.00000 -0.00045 -0.00044 2.61259 R8 2.86210 0.00002 0.00000 -0.00022 -0.00022 2.86188 R9 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R10 4.34909 -0.00003 0.00000 0.00862 0.00862 4.35771 R11 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R12 2.07550 0.00002 0.00000 -0.00003 -0.00003 2.07547 R13 2.07629 0.00001 0.00000 -0.00007 -0.00007 2.07622 R14 2.94317 0.00002 0.00000 0.00036 0.00036 2.94353 R15 2.07540 0.00002 0.00000 0.00023 0.00023 2.07562 R16 2.07630 0.00000 0.00000 0.00006 0.00006 2.07635 R17 2.04358 -0.00001 0.00000 -0.00024 -0.00024 2.04333 R18 2.61464 -0.00031 0.00000 -0.00041 -0.00042 2.61422 R19 2.63437 -0.00087 0.00000 -0.00403 -0.00403 2.63033 R20 2.04344 -0.00001 0.00000 0.00028 0.00028 2.04372 R21 2.63424 -0.00096 0.00000 -0.00147 -0.00148 2.63276 R22 2.68497 -0.00021 0.00000 -0.00004 -0.00004 2.68493 R23 2.68460 -0.00009 0.00000 -0.00057 -0.00057 2.68403 R24 2.08624 0.00032 0.00000 0.00096 0.00096 2.08720 R25 2.06698 -0.00019 0.00000 -0.00044 -0.00044 2.06654 A1 2.06929 0.00001 0.00000 -0.00096 -0.00096 2.06833 A2 2.09642 0.00000 0.00000 0.00064 0.00064 2.09706 A3 2.09010 -0.00001 0.00000 0.00034 0.00035 2.09045 A4 2.10661 0.00005 0.00000 -0.00197 -0.00199 2.10462 A5 2.07770 -0.00002 0.00000 -0.00087 -0.00088 2.07683 A6 1.69799 -0.00006 0.00000 0.00313 0.00314 1.70113 A7 2.02341 -0.00002 0.00000 0.00004 0.00003 2.02345 A8 1.64167 0.00005 0.00000 0.00421 0.00421 1.64588 A9 1.73653 0.00001 0.00000 -0.00058 -0.00058 1.73595 A10 2.10520 0.00006 0.00000 0.00205 0.00204 2.10724 A11 2.07753 -0.00002 0.00000 -0.00024 -0.00024 2.07729 A12 1.69968 -0.00007 0.00000 -0.00275 -0.00275 1.69693 A13 2.02353 -0.00003 0.00000 0.00037 0.00037 2.02390 A14 1.64433 0.00004 0.00000 -0.00274 -0.00274 1.64160 A15 1.73566 0.00001 0.00000 0.00034 0.00035 1.73601 A16 2.06892 0.00000 0.00000 0.00059 0.00058 2.06950 A17 2.09009 -0.00001 0.00000 0.00006 0.00006 2.09015 A18 2.09673 0.00001 0.00000 -0.00025 -0.00025 2.09648 A19 1.92260 0.00001 0.00000 0.00036 0.00037 1.92297 A20 1.88595 0.00002 0.00000 -0.00057 -0.00056 1.88539 A21 1.96950 -0.00004 0.00000 -0.00028 -0.00030 1.96920 A22 1.83808 -0.00001 0.00000 0.00052 0.00052 1.83860 A23 1.93670 0.00002 0.00000 -0.00015 -0.00014 1.93656 A24 1.90555 0.00001 0.00000 0.00015 0.00016 1.90570 A25 1.96958 -0.00006 0.00000 -0.00046 -0.00048 1.96910 A26 1.92314 0.00001 0.00000 -0.00050 -0.00049 1.92264 A27 1.88515 0.00003 0.00000 0.00132 0.00133 1.88649 A28 1.93654 0.00003 0.00000 0.00034 0.00035 1.93689 A29 1.90551 0.00001 0.00000 -0.00010 -0.00009 1.90541 A30 1.83846 -0.00002 0.00000 -0.00058 -0.00059 1.83788 A31 1.54708 -0.00001 0.00000 -0.00487 -0.00486 1.54222 A32 1.86887 0.00002 0.00000 -0.00274 -0.00274 1.86613 A33 1.78671 -0.00023 0.00000 -0.00080 -0.00080 1.78591 A34 2.22047 0.00002 0.00000 0.00200 0.00198 2.22245 A35 2.03124 -0.00004 0.00000 0.00184 0.00183 2.03307 A36 1.90154 0.00012 0.00000 0.00089 0.00088 1.90242 A37 1.86756 0.00000 0.00000 0.00294 0.00294 1.87050 A38 1.54472 0.00001 0.00000 0.00381 0.00382 1.54854 A39 1.78834 -0.00025 0.00000 -0.00198 -0.00197 1.78636 A40 2.22158 0.00000 0.00000 -0.00245 -0.00246 2.21912 A41 1.90143 0.00016 0.00000 -0.00020 -0.00020 1.90123 A42 2.03155 -0.00006 0.00000 -0.00019 -0.00020 2.03135 A43 1.84818 -0.00019 0.00000 -0.00089 -0.00090 1.84729 A44 1.84833 -0.00022 0.00000 -0.00060 -0.00060 1.84774 A45 1.87313 0.00002 0.00000 0.00001 0.00000 1.87313 A46 1.91451 0.00034 0.00000 0.00360 0.00359 1.91810 A47 1.91436 -0.00025 0.00000 -0.00295 -0.00296 1.91140 A48 1.91414 0.00038 0.00000 0.00392 0.00392 1.91806 A49 1.91479 -0.00029 0.00000 -0.00218 -0.00218 1.91261 A50 1.93199 -0.00020 0.00000 -0.00231 -0.00231 1.92968 D1 -0.57883 0.00000 0.00000 -0.00548 -0.00547 -0.58431 D2 2.98672 -0.00001 0.00000 0.00200 0.00200 2.98871 D3 1.15160 0.00003 0.00000 0.00101 0.00101 1.15261 D4 2.81252 -0.00001 0.00000 -0.00562 -0.00561 2.80690 D5 0.09488 -0.00002 0.00000 0.00186 0.00186 0.09674 D6 -1.74024 0.00002 0.00000 0.00087 0.00087 -1.73937 D7 0.00021 0.00001 0.00000 0.00106 0.00106 0.00127 D8 -2.89222 -0.00001 0.00000 -0.00068 -0.00068 -2.89291 D9 2.89297 0.00002 0.00000 0.00124 0.00124 2.89422 D10 0.00054 0.00000 0.00000 -0.00050 -0.00050 0.00004 D11 2.72045 -0.00001 0.00000 0.01219 0.01219 2.73264 D12 -1.56334 -0.00001 0.00000 0.01269 0.01269 -1.55065 D13 0.54532 -0.00001 0.00000 0.01231 0.01231 0.55763 D14 -0.83256 -0.00001 0.00000 0.00475 0.00475 -0.82781 D15 1.16683 -0.00001 0.00000 0.00524 0.00525 1.17208 D16 -3.00769 -0.00001 0.00000 0.00487 0.00487 -3.00282 D17 0.95845 0.00002 0.00000 0.00627 0.00627 0.96472 D18 2.95784 0.00002 0.00000 0.00676 0.00677 2.96461 D19 -1.21668 0.00002 0.00000 0.00639 0.00639 -1.21029 D20 -0.99776 -0.00002 0.00000 0.00421 0.00421 -0.99355 D21 3.03855 -0.00003 0.00000 0.00478 0.00478 3.04332 D22 1.00128 0.00005 0.00000 0.00425 0.00425 1.00552 D23 1.12584 0.00003 0.00000 0.00352 0.00353 1.12936 D24 -1.12104 0.00002 0.00000 0.00410 0.00409 -1.11695 D25 3.12487 0.00010 0.00000 0.00357 0.00356 3.12844 D26 -3.11262 0.00002 0.00000 0.00441 0.00441 -3.10821 D27 0.92368 0.00001 0.00000 0.00498 0.00498 0.92866 D28 -1.11359 0.00009 0.00000 0.00445 0.00445 -1.10914 D29 0.58141 0.00000 0.00000 -0.00313 -0.00314 0.57827 D30 -2.81032 0.00001 0.00000 -0.00134 -0.00134 -2.81166 D31 -2.98799 0.00001 0.00000 0.00270 0.00269 -2.98530 D32 -0.09653 0.00002 0.00000 0.00449 0.00449 -0.09205 D33 -1.15291 -0.00002 0.00000 0.00135 0.00136 -1.15155 D34 1.73855 -0.00001 0.00000 0.00314 0.00315 1.74170 D35 -0.55414 0.00002 0.00000 0.01020 0.01020 -0.54394 D36 -2.72952 0.00002 0.00000 0.01046 0.01047 -2.71906 D37 1.55397 0.00002 0.00000 0.01069 0.01069 1.56466 D38 3.00266 0.00000 0.00000 0.00470 0.00470 3.00736 D39 0.82728 0.00000 0.00000 0.00497 0.00497 0.83225 D40 -1.17241 0.00000 0.00000 0.00519 0.00519 -1.16722 D41 1.21124 -0.00002 0.00000 0.00566 0.00565 1.21689 D42 -0.96414 -0.00002 0.00000 0.00592 0.00592 -0.95822 D43 -2.96383 -0.00002 0.00000 0.00615 0.00614 -2.95769 D44 -3.04163 0.00003 0.00000 0.00411 0.00411 -3.03752 D45 0.99469 0.00001 0.00000 0.00439 0.00438 0.99908 D46 -1.00425 -0.00002 0.00000 0.00480 0.00480 -0.99946 D47 1.11860 -0.00002 0.00000 0.00301 0.00301 1.12161 D48 -1.12826 -0.00004 0.00000 0.00329 0.00329 -1.12497 D49 -3.12721 -0.00008 0.00000 0.00370 0.00370 -3.12351 D50 -0.92670 -0.00001 0.00000 0.00319 0.00319 -0.92351 D51 3.10962 -0.00003 0.00000 0.00347 0.00347 3.11309 D52 1.11068 -0.00006 0.00000 0.00388 0.00388 1.11456 D53 0.00555 0.00000 0.00000 -0.01373 -0.01373 -0.00818 D54 2.17359 -0.00002 0.00000 -0.01447 -0.01447 2.15912 D55 -2.09092 -0.00002 0.00000 -0.01504 -0.01504 -2.10596 D56 -2.16186 0.00001 0.00000 -0.01389 -0.01389 -2.17575 D57 0.00618 -0.00001 0.00000 -0.01463 -0.01463 -0.00844 D58 2.02485 -0.00001 0.00000 -0.01520 -0.01519 2.00966 D59 2.10300 0.00000 0.00000 -0.01452 -0.01453 2.08848 D60 -2.01214 -0.00001 0.00000 -0.01526 -0.01526 -2.02740 D61 0.00653 -0.00001 0.00000 -0.01583 -0.01583 -0.00930 D62 0.00184 0.00000 0.00000 -0.00505 -0.00505 -0.00321 D63 1.77254 0.00002 0.00000 0.00138 0.00137 1.77391 D64 -1.91968 0.00022 0.00000 -0.00409 -0.00410 -1.92378 D65 -1.77261 -0.00001 0.00000 0.00284 0.00284 -1.76977 D66 -0.00191 0.00001 0.00000 0.00927 0.00927 0.00735 D67 2.58905 0.00020 0.00000 0.00380 0.00380 2.59285 D68 1.92217 -0.00020 0.00000 -0.00688 -0.00688 1.91528 D69 -2.59032 -0.00018 0.00000 -0.00045 -0.00046 -2.59078 D70 0.00065 0.00002 0.00000 -0.00592 -0.00593 -0.00528 D71 2.15732 0.00014 0.00000 0.00290 0.00290 2.16021 D72 -2.47328 0.00001 0.00000 -0.00261 -0.00262 -2.47590 D73 0.18241 0.00018 0.00000 0.00602 0.00602 0.18843 D74 -2.15762 -0.00015 0.00000 0.00098 0.00098 -2.15664 D75 -0.18347 -0.00020 0.00000 0.00329 0.00328 -0.18018 D76 2.47478 -0.00002 0.00000 -0.00232 -0.00233 2.47245 D77 -0.29441 -0.00030 0.00000 -0.00397 -0.00397 -0.29838 D78 1.78409 0.00036 0.00000 0.00274 0.00274 1.78683 D79 -2.37360 0.00018 0.00000 0.00028 0.00027 -2.37333 D80 0.29482 0.00031 0.00000 0.00043 0.00043 0.29525 D81 -1.78391 -0.00033 0.00000 -0.00606 -0.00607 -1.78998 D82 2.37374 -0.00014 0.00000 -0.00432 -0.00431 2.36942 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.024618 0.001800 NO RMS Displacement 0.005075 0.001200 NO Predicted change in Energy=-1.013779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783965 0.704934 1.529306 2 6 0 1.104194 1.365382 0.357106 3 6 0 1.111176 -1.367345 0.359388 4 6 0 0.786971 -0.706496 1.529663 5 1 0 0.316861 1.243963 2.349665 6 1 0 0.322039 -1.246827 2.350441 7 6 0 2.115791 0.779300 -0.606190 8 1 0 1.949097 1.174316 -1.617336 9 1 0 3.111803 1.139384 -0.313939 10 6 0 2.115134 -0.778346 -0.609467 11 1 0 1.939580 -1.169329 -1.620770 12 1 0 3.113678 -1.140200 -0.327961 13 1 0 0.974321 -2.446341 0.306727 14 1 0 0.965874 2.444211 0.304404 15 6 0 -0.718476 -0.692481 -0.871296 16 1 0 -0.388607 -1.349562 -1.664144 17 6 0 -0.715134 0.690902 -0.872131 18 1 0 -0.387057 1.342690 -1.670354 19 8 0 -1.781798 -1.142619 -0.094030 20 8 0 -1.781775 1.145980 -0.100002 21 6 0 -2.578999 0.002691 0.173219 22 1 0 -3.470064 0.001101 -0.479405 23 1 0 -2.874131 0.004747 1.226207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383037 0.000000 3 C 2.402106 2.732737 0.000000 4 C 1.411433 2.401708 1.382525 0.000000 5 H 1.087073 2.145910 3.378027 2.167417 0.000000 6 H 2.167258 3.377690 2.145123 1.087104 2.490795 7 C 2.517863 1.514847 2.559233 2.921510 3.491295 8 H 3.388097 2.156104 3.327099 3.845984 4.290238 9 H 3.000855 2.128819 3.277128 3.494422 3.862308 10 C 2.923436 2.559655 1.514441 2.518940 4.009985 11 H 3.843342 3.321840 2.155572 3.386436 4.921539 12 H 3.504500 3.284096 2.129333 3.008726 4.547098 13 H 3.385479 3.814268 1.088915 2.134885 4.268980 14 H 2.135079 1.088936 3.814721 3.385295 2.458639 15 C 3.158003 3.010963 2.306003 2.833932 3.898247 16 H 3.974167 3.699301 2.518798 3.463513 4.830603 17 C 2.830970 2.296933 3.014702 3.158743 3.427953 18 H 3.466388 2.516930 3.702545 3.977136 4.082377 19 O 3.554125 3.850005 2.936901 3.070042 4.008963 20 O 3.071187 2.930171 3.859664 3.561732 3.227188 21 C 3.693459 3.931495 3.940691 3.697654 3.829318 22 H 4.756791 4.846117 4.854274 4.760188 4.887652 23 H 3.736816 4.293452 4.303101 3.741874 3.602810 6 7 8 9 10 6 H 0.000000 7 C 4.008042 0.000000 8 H 4.924683 1.098290 0.000000 9 H 4.536045 1.098686 1.746983 0.000000 10 C 3.492237 1.557649 2.203691 2.181370 0.000000 11 H 4.288701 2.203991 2.343666 2.900357 1.098372 12 H 3.870201 2.181208 2.894083 2.279628 1.098759 13 H 2.457859 3.541346 4.214423 4.220365 2.218800 14 H 4.269023 2.218878 2.504485 2.586491 3.541304 15 C 3.430679 3.204605 3.340278 4.282221 2.846977 16 H 4.078292 3.453017 3.440496 4.502308 2.776212 17 C 3.900704 2.844763 2.808406 3.893348 3.199703 18 H 4.834791 2.777427 2.342814 3.758087 3.447497 19 O 3.226829 4.375760 4.648465 5.404001 3.947715 20 O 4.019482 3.947367 4.027718 4.898257 4.375899 21 C 3.836354 4.821997 5.008238 5.823627 4.822604 22 H 4.893403 5.641227 5.660268 6.681620 5.640824 23 H 3.611903 5.371865 5.719891 6.284175 5.373611 11 12 13 14 15 11 H 0.000000 12 H 1.746628 0.000000 13 H 2.505540 2.585668 0.000000 14 H 4.208571 4.226222 4.890560 0.000000 15 C 2.802563 3.896289 2.707273 3.749419 0.000000 16 H 2.335555 3.754359 2.635304 4.483583 1.081286 17 C 3.326924 4.278885 3.753167 2.698910 1.383388 18 H 3.424315 4.496877 4.485416 2.635041 2.211392 19 O 4.022474 4.901062 3.075141 4.535835 1.391912 20 O 4.639168 5.407776 4.546017 3.065701 2.259522 21 C 5.000959 5.827860 4.317600 4.306316 2.244064 22 H 5.651271 6.683648 5.134251 5.124519 2.864589 23 H 5.714503 6.291279 4.654445 4.641804 3.087473 16 17 18 19 20 16 H 0.000000 17 C 2.213007 0.000000 18 H 2.692260 1.081490 0.000000 19 O 2.109281 2.259428 3.256817 0.000000 20 O 3.258097 1.393199 2.109489 2.288607 0.000000 21 C 3.162644 2.245081 3.162115 1.420805 1.420326 22 H 3.566971 2.867002 3.566953 2.075295 2.074853 23 H 4.045505 3.087896 4.045454 2.062199 2.062640 21 22 23 21 C 0.000000 22 H 1.104498 0.000000 23 H 1.093567 1.806727 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 -0.812835 -0.700736 1.469250 2 6 0 -1.097932 -1.365591 0.290488 3 6 0 -1.108446 1.367116 0.283200 4 6 0 -0.817642 0.710682 1.464682 5 1 0 -0.369151 -1.236341 2.304713 6 1 0 -0.377512 1.254427 2.296801 7 6 0 -2.081772 -0.784161 -0.703875 8 1 0 -1.885183 -1.182373 -1.708374 9 1 0 -3.085420 -1.144616 -0.439535 10 6 0 -2.082997 0.773464 -0.712470 11 1 0 -1.878545 1.161257 -1.719563 12 1 0 -3.089778 1.134903 -0.461419 13 1 0 -0.971485 2.446114 0.230851 14 1 0 -0.956765 -2.444402 0.245537 15 6 0 0.757146 0.690591 -0.891333 16 1 0 0.449686 1.344529 -1.695703 17 6 0 0.755586 -0.692791 -0.887524 18 1 0 0.451736 -1.347728 -1.692728 19 8 0 1.796795 1.144815 -0.084964 20 8 0 1.799851 -1.143789 -0.083090 21 6 0 2.587323 0.001509 0.209323 22 1 0 3.497024 0.002108 -0.417064 23 1 0 2.851647 0.003426 1.270463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529434 0.9986147 0.9271083 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 649.0837804326 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002033 -0.000181 -0.000796 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584467 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000030050 0.000043926 -0.000079914 2 6 0.000094549 -0.000030161 0.000095526 3 6 -0.000107147 -0.000058584 -0.000072330 4 6 0.000038076 0.000005031 0.000079142 5 1 -0.000037594 -0.000006724 -0.000019748 6 1 -0.000003157 -0.000001534 -0.000006244 7 6 -0.000096961 0.000025244 -0.000010005 8 1 -0.000005562 -0.000002561 -0.000004806 9 1 0.000006415 0.000002713 -0.000005203 10 6 0.000065424 0.000013997 -0.000011208 11 1 -0.000000774 0.000006977 0.000007938 12 1 -0.000013284 -0.000007137 0.000003356 13 1 0.000046211 -0.000009556 0.000034802 14 1 -0.000025965 -0.000005617 -0.000008649 15 6 0.000395034 0.000045131 -0.000022902 16 1 -0.000015248 0.000024520 -0.000045658 17 6 -0.000161707 -0.000006870 -0.000273314 18 1 0.000043565 0.000006008 0.000027187 19 8 -0.000247922 0.000049664 0.000070643 20 8 0.000190587 -0.000036772 0.000107253 21 6 -0.000129045 -0.000064904 0.000134677 22 1 0.000025195 -0.000021820 -0.000030197 23 1 -0.000030639 0.000029030 0.000029656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395034 RMS 0.000085492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281441 RMS 0.000036015 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00011 0.00252 0.00402 0.00470 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02304 Eigenvalues --- 0.02371 0.02528 0.02838 0.03216 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09193 0.09441 Eigenvalues --- 0.09553 0.10147 0.10659 0.10958 0.11803 Eigenvalues --- 0.11868 0.12632 0.14564 0.18600 0.18981 Eigenvalues --- 0.23122 0.25514 0.25792 0.25892 0.28658 Eigenvalues --- 0.29168 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31968 0.32751 0.33969 0.35269 0.35270 Eigenvalues --- 0.35973 0.36065 0.37331 0.38792 0.39095 Eigenvalues --- 0.41528 0.41593 0.43837 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56291 0.56106 0.17464 -0.17421 -0.15650 D76 R18 D29 D1 D35 1 0.15624 -0.12375 -0.11809 0.11702 0.11230 RFO step: Lambda0=8.016334402D-10 Lambda=-1.08120962D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06240135 RMS(Int)= 0.00241767 Iteration 2 RMS(Cart)= 0.00302243 RMS(Int)= 0.00063981 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00063980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 -0.00006 0.00000 -0.00372 -0.00376 2.60980 R2 2.66722 0.00001 0.00000 0.00033 0.00022 2.66744 R3 2.05427 0.00000 0.00000 0.00026 0.00026 2.05453 R4 2.86265 -0.00004 0.00000 -0.00144 -0.00131 2.86134 R5 2.05779 0.00000 0.00000 -0.00071 -0.00071 2.05708 R6 4.34057 -0.00003 0.00000 0.01220 0.01214 4.35271 R7 2.61259 0.00004 0.00000 0.00332 0.00326 2.61585 R8 2.86188 0.00003 0.00000 0.00098 0.00107 2.86295 R9 2.05775 0.00000 0.00000 0.00069 0.00069 2.05845 R10 4.35771 -0.00002 0.00000 -0.02080 -0.02085 4.33686 R11 2.05433 0.00000 0.00000 -0.00049 -0.00049 2.05384 R12 2.07547 0.00000 0.00000 -0.00180 -0.00180 2.07366 R13 2.07622 0.00001 0.00000 0.00097 0.00097 2.07719 R14 2.94353 0.00003 0.00000 0.00026 0.00054 2.94407 R15 2.07562 -0.00001 0.00000 0.00150 0.00150 2.07712 R16 2.07635 -0.00001 0.00000 -0.00094 -0.00094 2.07542 R17 2.04333 0.00001 0.00000 0.00082 0.00082 2.04415 R18 2.61422 -0.00007 0.00000 -0.00076 -0.00129 2.61293 R19 2.63033 0.00028 0.00000 0.00920 0.00906 2.63939 R20 2.04372 0.00000 0.00000 -0.00071 -0.00071 2.04301 R21 2.63276 0.00001 0.00000 0.00159 0.00150 2.63427 R22 2.68493 -0.00001 0.00000 -0.00225 -0.00198 2.68295 R23 2.68403 0.00009 0.00000 0.00252 0.00282 2.68684 R24 2.08720 0.00000 0.00000 0.00014 0.00014 2.08734 R25 2.06654 0.00004 0.00000 0.00073 0.00073 2.06727 A1 2.06833 0.00002 0.00000 -0.00062 -0.00143 2.06689 A2 2.09706 -0.00001 0.00000 0.00304 0.00342 2.10049 A3 2.09045 -0.00001 0.00000 -0.00058 -0.00017 2.09027 A4 2.10462 0.00002 0.00000 -0.01418 -0.01514 2.08948 A5 2.07683 -0.00001 0.00000 0.00337 0.00334 2.08017 A6 1.70113 -0.00001 0.00000 0.00046 0.00100 1.70213 A7 2.02345 0.00000 0.00000 0.00741 0.00843 2.03188 A8 1.64588 -0.00001 0.00000 0.02160 0.02081 1.66669 A9 1.73595 -0.00001 0.00000 -0.01426 -0.01406 1.72189 A10 2.10724 -0.00001 0.00000 0.01536 0.01431 2.12154 A11 2.07729 -0.00001 0.00000 -0.00490 -0.00491 2.07238 A12 1.69693 -0.00002 0.00000 -0.00585 -0.00529 1.69164 A13 2.02390 0.00001 0.00000 -0.00663 -0.00556 2.01834 A14 1.64160 -0.00001 0.00000 -0.02021 -0.02102 1.62058 A15 1.73601 0.00004 0.00000 0.01738 0.01765 1.75366 A16 2.06950 -0.00002 0.00000 0.00077 -0.00007 2.06943 A17 2.09015 0.00001 0.00000 0.00003 0.00039 2.09054 A18 2.09648 0.00000 0.00000 -0.00463 -0.00429 2.09219 A19 1.92297 0.00000 0.00000 0.00824 0.00947 1.93245 A20 1.88539 -0.00001 0.00000 -0.01110 -0.01012 1.87527 A21 1.96920 0.00001 0.00000 0.00231 -0.00130 1.96790 A22 1.83860 0.00000 0.00000 0.00364 0.00312 1.84172 A23 1.93656 0.00000 0.00000 -0.00131 -0.00029 1.93627 A24 1.90570 -0.00001 0.00000 -0.00213 -0.00106 1.90464 A25 1.96910 -0.00002 0.00000 -0.00282 -0.00634 1.96276 A26 1.92264 0.00000 0.00000 -0.00844 -0.00737 1.91527 A27 1.88649 0.00000 0.00000 0.01156 0.01267 1.89915 A28 1.93689 0.00000 0.00000 0.00090 0.00178 1.93866 A29 1.90541 0.00001 0.00000 0.00278 0.00394 1.90935 A30 1.83788 0.00000 0.00000 -0.00355 -0.00406 1.83382 A31 1.54222 0.00002 0.00000 0.00056 0.00112 1.54334 A32 1.86613 0.00002 0.00000 0.00615 0.00494 1.87107 A33 1.78591 0.00001 0.00000 0.01887 0.01951 1.80543 A34 2.22245 -0.00002 0.00000 -0.00391 -0.00438 2.21807 A35 2.03307 0.00005 0.00000 -0.00042 -0.00054 2.03253 A36 1.90242 -0.00005 0.00000 -0.00810 -0.00778 1.89464 A37 1.87050 0.00000 0.00000 -0.00544 -0.00661 1.86388 A38 1.54854 0.00000 0.00000 0.00581 0.00634 1.55488 A39 1.78636 -0.00007 0.00000 -0.03260 -0.03200 1.75436 A40 2.21912 0.00001 0.00000 0.00727 0.00676 2.22588 A41 1.90123 0.00000 0.00000 0.00464 0.00477 1.90601 A42 2.03135 0.00002 0.00000 0.00379 0.00370 2.03505 A43 1.84729 0.00005 0.00000 0.00391 0.00350 1.85078 A44 1.84774 0.00010 0.00000 -0.00070 -0.00100 1.84674 A45 1.87313 -0.00010 0.00000 -0.00378 -0.00372 1.86940 A46 1.91810 -0.00001 0.00000 -0.00185 -0.00180 1.91630 A47 1.91140 0.00006 0.00000 0.00495 0.00486 1.91626 A48 1.91806 0.00001 0.00000 -0.00112 -0.00106 1.91700 A49 1.91261 0.00003 0.00000 -0.00020 -0.00029 1.91232 A50 1.92968 0.00001 0.00000 0.00187 0.00187 1.93155 D1 -0.58431 0.00003 0.00000 -0.00353 -0.00293 -0.58724 D2 2.98871 -0.00001 0.00000 0.00349 0.00363 2.99234 D3 1.15261 0.00002 0.00000 0.01905 0.01865 1.17126 D4 2.80690 0.00003 0.00000 -0.01170 -0.01118 2.79573 D5 0.09674 0.00000 0.00000 -0.00468 -0.00462 0.09212 D6 -1.73937 0.00002 0.00000 0.01088 0.01041 -1.72896 D7 0.00127 -0.00002 0.00000 -0.04584 -0.04584 -0.04458 D8 -2.89291 0.00000 0.00000 -0.02796 -0.02801 -2.92092 D9 2.89422 -0.00003 0.00000 -0.03716 -0.03712 2.85710 D10 0.00004 -0.00001 0.00000 -0.01928 -0.01929 -0.01925 D11 2.73264 -0.00002 0.00000 0.11638 0.11599 2.84863 D12 -1.55065 -0.00002 0.00000 0.11890 0.11901 -1.43164 D13 0.55763 -0.00002 0.00000 0.11009 0.11004 0.66767 D14 -0.82781 0.00001 0.00000 0.10881 0.10860 -0.71921 D15 1.17208 0.00001 0.00000 0.11133 0.11163 1.28371 D16 -3.00282 0.00001 0.00000 0.10252 0.10266 -2.90016 D17 0.96472 0.00000 0.00000 0.10525 0.10523 1.06995 D18 2.96461 0.00000 0.00000 0.10777 0.10826 3.07287 D19 -1.21029 -0.00001 0.00000 0.09896 0.09929 -1.11100 D20 -0.99355 0.00000 0.00000 0.05696 0.05648 -0.93707 D21 3.04332 -0.00002 0.00000 0.04818 0.04833 3.09165 D22 1.00552 -0.00003 0.00000 0.04572 0.04575 1.05127 D23 1.12936 0.00002 0.00000 0.04686 0.04543 1.17480 D24 -1.11695 0.00000 0.00000 0.03809 0.03728 -1.07967 D25 3.12844 -0.00001 0.00000 0.03562 0.03470 -3.12005 D26 -3.10821 0.00002 0.00000 0.05693 0.05625 -3.05196 D27 0.92866 0.00000 0.00000 0.04816 0.04809 0.97676 D28 -1.10914 -0.00001 0.00000 0.04569 0.04552 -1.06362 D29 0.57827 0.00000 0.00000 -0.00737 -0.00803 0.57024 D30 -2.81166 -0.00001 0.00000 -0.02464 -0.02519 -2.83685 D31 -2.98530 0.00000 0.00000 0.00125 0.00104 -2.98426 D32 -0.09205 -0.00002 0.00000 -0.01602 -0.01613 -0.10818 D33 -1.15155 0.00003 0.00000 0.01678 0.01720 -1.13436 D34 1.74170 0.00001 0.00000 -0.00049 0.00004 1.74173 D35 -0.54394 0.00000 0.00000 0.11360 0.11350 -0.43044 D36 -2.71906 0.00001 0.00000 0.12095 0.12134 -2.59772 D37 1.56466 0.00001 0.00000 0.12322 0.12311 1.68777 D38 3.00736 0.00001 0.00000 0.10504 0.10474 3.11210 D39 0.83225 0.00002 0.00000 0.11239 0.11258 0.94482 D40 -1.16722 0.00002 0.00000 0.11466 0.11435 -1.05287 D41 1.21689 -0.00003 0.00000 0.09706 0.09657 1.31346 D42 -0.95822 -0.00002 0.00000 0.10440 0.10441 -0.85381 D43 -2.95769 -0.00002 0.00000 0.10668 0.10618 -2.85151 D44 -3.03752 -0.00001 0.00000 0.05603 0.05589 -2.98163 D45 0.99908 0.00000 0.00000 0.05871 0.05912 1.05820 D46 -0.99946 0.00004 0.00000 0.05720 0.05725 -0.94221 D47 1.12161 0.00000 0.00000 0.04519 0.04597 1.16759 D48 -1.12497 0.00001 0.00000 0.04787 0.04920 -1.07577 D49 -3.12351 0.00006 0.00000 0.04636 0.04733 -3.07618 D50 -0.92351 -0.00001 0.00000 0.05365 0.05370 -0.86981 D51 3.11309 -0.00001 0.00000 0.05633 0.05693 -3.11317 D52 1.11456 0.00004 0.00000 0.05482 0.05506 1.16961 D53 -0.00818 0.00001 0.00000 -0.15206 -0.15187 -0.16005 D54 2.15912 0.00000 0.00000 -0.16461 -0.16490 1.99422 D55 -2.10596 0.00001 0.00000 -0.16675 -0.16648 -2.27244 D56 -2.17575 0.00000 0.00000 -0.16365 -0.16318 -2.33892 D57 -0.00844 0.00000 0.00000 -0.17619 -0.17621 -0.18465 D58 2.00966 0.00000 0.00000 -0.17834 -0.17779 1.83188 D59 2.08848 0.00001 0.00000 -0.16606 -0.16617 1.92231 D60 -2.02740 0.00000 0.00000 -0.17860 -0.17920 -2.20660 D61 -0.00930 0.00001 0.00000 -0.18075 -0.18078 -0.19008 D62 -0.00321 -0.00001 0.00000 -0.06770 -0.06768 -0.07089 D63 1.77391 -0.00001 0.00000 -0.06102 -0.06153 1.71238 D64 -1.92378 0.00008 0.00000 -0.02970 -0.02998 -1.95376 D65 -1.76977 -0.00005 0.00000 -0.07180 -0.07127 -1.84104 D66 0.00735 -0.00005 0.00000 -0.06513 -0.06512 -0.05777 D67 2.59285 0.00003 0.00000 -0.03380 -0.03357 2.55928 D68 1.91528 -0.00001 0.00000 -0.04673 -0.04642 1.86887 D69 -2.59078 -0.00001 0.00000 -0.04005 -0.04027 -2.63105 D70 -0.00528 0.00007 0.00000 -0.00873 -0.00872 -0.01400 D71 2.16021 -0.00004 0.00000 0.02685 0.02600 2.18622 D72 -2.47590 0.00000 0.00000 0.03713 0.03726 -2.43864 D73 0.18843 -0.00005 0.00000 0.01423 0.01436 0.20279 D74 -2.15664 -0.00002 0.00000 0.01971 0.02041 -2.13622 D75 -0.18018 -0.00005 0.00000 0.00014 0.00006 -0.18013 D76 2.47245 0.00002 0.00000 0.02889 0.02878 2.50123 D77 -0.29838 0.00004 0.00000 -0.01399 -0.01419 -0.31257 D78 1.78683 -0.00001 0.00000 -0.01862 -0.01866 1.76817 D79 -2.37333 0.00003 0.00000 -0.01431 -0.01436 -2.38769 D80 0.29525 0.00001 0.00000 0.00795 0.00813 0.30338 D81 -1.78998 0.00007 0.00000 0.01305 0.01308 -1.77691 D82 2.36942 0.00004 0.00000 0.01158 0.01163 2.38105 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.298905 0.001800 NO RMS Displacement 0.062380 0.001200 NO Predicted change in Energy=-3.746261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754675 0.702944 1.521856 2 6 0 1.079395 1.366373 0.354935 3 6 0 1.136588 -1.364473 0.356781 4 6 0 0.811029 -0.707451 1.530868 5 1 0 0.253705 1.228259 2.331237 6 1 0 0.369103 -1.260069 2.355819 7 6 0 2.141800 0.797025 -0.561472 8 1 0 2.079041 1.251687 -1.558211 9 1 0 3.119473 1.100208 -0.160877 10 6 0 2.087753 -0.757220 -0.654053 11 1 0 1.811247 -1.083520 -1.666591 12 1 0 3.092452 -1.167785 -0.486135 13 1 0 1.036917 -2.448502 0.318275 14 1 0 0.906769 2.439108 0.288564 15 6 0 -0.718286 -0.732160 -0.837581 16 1 0 -0.420004 -1.426637 -1.611431 17 6 0 -0.708495 0.648739 -0.907564 18 1 0 -0.357051 1.264388 -1.723819 19 8 0 -1.780441 -1.128311 -0.021691 20 8 0 -1.769056 1.153488 -0.156792 21 6 0 -2.574928 0.031158 0.178629 22 1 0 -3.461052 -0.004199 -0.479862 23 1 0 -2.876192 0.097004 1.228219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381045 0.000000 3 C 2.403637 2.731445 0.000000 4 C 1.411549 2.399080 1.384250 0.000000 5 H 1.087209 2.146301 3.376420 2.167527 0.000000 6 H 2.167390 3.377313 2.143849 1.086843 2.491123 7 C 2.504640 1.514154 2.554547 2.900394 3.481182 8 H 3.397334 2.161614 3.376344 3.871497 4.296534 9 H 2.929450 2.121043 3.205379 3.385048 3.799954 10 C 2.940026 2.558219 1.515010 2.531083 4.027134 11 H 3.804470 3.259471 2.151310 3.371293 4.873693 12 H 3.605115 3.343912 2.138830 3.079789 4.662305 13 H 3.385244 3.815287 1.089282 2.133697 4.264270 14 H 2.135043 1.088561 3.811128 3.384276 2.462755 15 C 3.129868 3.009583 2.294967 2.819391 3.850898 16 H 3.966418 3.730375 2.510120 3.450611 4.800728 17 C 2.836527 2.303357 3.009306 3.177131 3.428047 18 H 3.476429 2.528833 3.670253 3.980647 4.100952 19 O 3.487527 3.813654 2.950944 3.050128 3.902236 20 O 3.064322 2.901871 3.879001 3.601129 3.207404 21 C 3.652645 3.894607 3.969242 3.720054 3.750725 22 H 4.720093 4.815705 4.867095 4.773707 4.818781 23 H 3.692774 4.245066 4.358637 3.786072 3.506087 6 7 8 9 10 6 H 0.000000 7 C 3.985558 0.000000 8 H 4.955041 1.097336 0.000000 9 H 4.412392 1.099200 1.748711 0.000000 10 C 3.502277 1.557937 2.203017 2.181217 0.000000 11 H 4.276767 2.206128 2.353008 2.957583 1.099164 12 H 3.937238 2.184008 2.833759 2.291357 1.098262 13 H 2.451516 3.539514 4.277688 4.142459 2.215877 14 H 4.271597 2.223578 2.488929 2.625016 3.535500 15 C 3.414514 3.254955 3.504282 4.306262 2.812146 16 H 4.048396 3.551046 3.663533 4.584425 2.766503 17 C 3.931212 2.875057 2.925277 3.926157 3.140062 18 H 4.852177 2.795306 2.441748 3.815228 3.347889 19 O 3.207874 4.402528 4.787576 5.384684 3.937069 20 O 4.087810 3.947863 4.096519 4.888821 4.332787 21 C 3.882621 4.835476 5.115245 5.803821 4.801614 22 H 4.928325 5.660439 5.782103 6.680178 5.602376 23 H 3.693923 5.373385 5.801019 6.235704 5.377117 11 12 13 14 15 11 H 0.000000 12 H 1.744151 0.000000 13 H 2.530308 2.551967 0.000000 14 H 4.129118 4.288011 4.889432 0.000000 15 C 2.685005 3.851624 2.713406 3.737104 0.000000 16 H 2.258153 3.697383 2.624994 4.507138 1.081718 17 C 3.150547 4.233740 3.760591 2.691695 1.382705 18 H 3.196477 4.398454 4.460812 2.650829 2.214071 19 O 3.950687 4.895135 3.129854 4.477034 1.396705 20 O 4.483555 5.397317 4.590588 3.001866 2.263461 21 C 4.887319 5.830830 4.383337 4.234681 2.249991 22 H 5.510935 6.656004 5.181059 5.063407 2.860185 23 H 5.634328 6.337460 4.756051 4.547439 3.100258 16 17 18 19 20 16 H 0.000000 17 C 2.210393 0.000000 18 H 2.694106 1.081114 0.000000 19 O 2.113542 2.256489 3.263171 0.000000 20 O 3.254682 1.393994 2.112256 2.285823 0.000000 21 C 3.158034 2.246062 3.171615 1.419756 1.421816 22 H 3.542845 2.861088 3.576529 2.073163 2.075443 23 H 4.051907 3.092715 4.052577 2.065028 2.064016 21 22 23 21 C 0.000000 22 H 1.104571 0.000000 23 H 1.093953 1.808271 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 -0.776232 -0.660824 1.481778 2 6 0 -1.067950 -1.359629 0.326850 3 6 0 -1.134218 1.369831 0.246564 4 6 0 -0.837476 0.748983 1.447664 5 1 0 -0.294985 -1.160040 2.319160 6 1 0 -0.419232 1.327441 2.267229 7 6 0 -2.107766 -0.821843 -0.633479 8 1 0 -2.017308 -1.305382 -1.614373 9 1 0 -3.094627 -1.117100 -0.249850 10 6 0 -2.056452 0.729211 -0.770463 11 1 0 -1.754495 1.026699 -1.784605 12 1 0 -3.066574 1.140431 -0.641113 13 1 0 -1.037161 2.452656 0.178692 14 1 0 -0.890085 -2.433138 0.296726 15 6 0 0.753511 0.710229 -0.879615 16 1 0 0.473386 1.380406 -1.681180 17 6 0 0.750139 -0.672160 -0.909027 18 1 0 0.422326 -1.312995 -1.715672 19 8 0 1.792522 1.134557 -0.048239 20 8 0 1.792253 -1.150257 -0.116160 21 6 0 2.585303 -0.015258 0.206969 22 1 0 3.488317 0.004326 -0.428845 23 1 0 2.859074 -0.048954 1.265575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9558302 1.0015009 0.9301283 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 649.5350952475 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009217 -0.001047 -0.001519 Ang= 1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490286754 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407637 -0.000469364 0.001028379 2 6 0.000138485 0.000602509 -0.000909070 3 6 0.000403733 -0.000285225 0.000838963 4 6 -0.000004941 -0.000081086 -0.001017970 5 1 0.000114284 -0.000053794 0.000026329 6 1 0.000164651 -0.000066137 0.000164669 7 6 0.000532303 -0.000832508 -0.000051265 8 1 -0.000373185 -0.000145539 -0.000159817 9 1 0.000137456 -0.000214892 -0.000325259 10 6 -0.000205274 0.000950191 -0.000035970 11 1 0.000411528 0.000112527 -0.000110085 12 1 0.000175186 0.000327473 0.000570328 13 1 -0.000479926 0.000089656 -0.000255730 14 1 0.000290363 0.000094102 0.000125025 15 6 -0.003678574 -0.000483131 0.000656726 16 1 0.000330012 -0.000183011 0.000424838 17 6 0.000455463 0.000692146 0.001876302 18 1 -0.000623888 -0.000037643 -0.000194557 19 8 0.001762178 -0.000517882 -0.000605213 20 8 -0.000584052 0.000046497 -0.000573719 21 6 0.001318081 0.000503396 -0.001469162 22 1 -0.000184981 0.000246258 0.000249144 23 1 0.000308736 -0.000294544 -0.000252886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678574 RMS 0.000724223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449977 RMS 0.000349309 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00056 0.00280 0.00406 0.00478 Eigenvalues --- 0.01344 0.01446 0.01500 0.01604 0.02304 Eigenvalues --- 0.02372 0.02528 0.02838 0.03216 0.03506 Eigenvalues --- 0.03604 0.04078 0.04362 0.04644 0.05187 Eigenvalues --- 0.05188 0.05473 0.07195 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08523 0.09181 0.09439 Eigenvalues --- 0.09562 0.10143 0.10658 0.10961 0.11797 Eigenvalues --- 0.11862 0.12625 0.14545 0.18532 0.18975 Eigenvalues --- 0.23095 0.25500 0.25769 0.25825 0.28628 Eigenvalues --- 0.29136 0.29883 0.30409 0.31505 0.31907 Eigenvalues --- 0.31959 0.32752 0.33970 0.35269 0.35270 Eigenvalues --- 0.35973 0.36065 0.37361 0.38792 0.39102 Eigenvalues --- 0.41504 0.41569 0.43830 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56235 0.56141 -0.17487 0.17416 -0.15643 D76 R18 D29 D1 D65 1 0.15629 -0.12363 -0.11929 0.11589 0.11304 RFO step: Lambda0=7.631243259D-07 Lambda=-4.57726843D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03889201 RMS(Int)= 0.00096876 Iteration 2 RMS(Cart)= 0.00120239 RMS(Int)= 0.00025869 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00025869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60980 0.00098 0.00000 0.00452 0.00445 2.61424 R2 2.66744 -0.00002 0.00000 -0.00006 -0.00019 2.66726 R3 2.05453 -0.00006 0.00000 -0.00034 -0.00034 2.05419 R4 2.86134 0.00036 0.00000 0.00142 0.00152 2.86285 R5 2.05708 0.00004 0.00000 0.00054 0.00054 2.05762 R6 4.35271 0.00032 0.00000 -0.02720 -0.02721 4.32550 R7 2.61585 -0.00061 0.00000 -0.00318 -0.00323 2.61262 R8 2.86295 0.00033 0.00000 -0.00092 -0.00085 2.86210 R9 2.05845 -0.00004 0.00000 -0.00059 -0.00059 2.05786 R10 4.33686 0.00037 0.00000 0.03227 0.03223 4.36909 R11 2.05384 0.00009 0.00000 0.00052 0.00052 2.05435 R12 2.07366 0.00010 0.00000 0.00126 0.00126 2.07492 R13 2.07719 -0.00005 0.00000 -0.00084 -0.00084 2.07635 R14 2.94407 -0.00109 0.00000 -0.00199 -0.00178 2.94230 R15 2.07712 -0.00004 0.00000 -0.00102 -0.00102 2.07609 R16 2.07542 0.00013 0.00000 0.00087 0.00087 2.07628 R17 2.04415 -0.00010 0.00000 -0.00091 -0.00091 2.04324 R18 2.61293 0.00081 0.00000 0.00189 0.00173 2.61466 R19 2.63939 -0.00245 0.00000 -0.00989 -0.00993 2.62946 R20 2.04301 -0.00008 0.00000 0.00088 0.00088 2.04389 R21 2.63427 -0.00097 0.00000 0.00068 0.00067 2.63494 R22 2.68295 -0.00001 0.00000 0.00251 0.00256 2.68552 R23 2.68684 -0.00078 0.00000 -0.00387 -0.00379 2.68305 R24 2.08734 -0.00001 0.00000 -0.00005 -0.00005 2.08729 R25 2.06727 -0.00035 0.00000 -0.00074 -0.00074 2.06653 A1 2.06689 -0.00027 0.00000 0.00028 -0.00004 2.06686 A2 2.10049 0.00018 0.00000 -0.00196 -0.00181 2.09868 A3 2.09027 0.00009 0.00000 0.00007 0.00023 2.09050 A4 2.08948 -0.00019 0.00000 0.00861 0.00823 2.09771 A5 2.08017 0.00012 0.00000 -0.00277 -0.00281 2.07735 A6 1.70213 -0.00017 0.00000 0.00235 0.00258 1.70471 A7 2.03188 0.00002 0.00000 -0.00662 -0.00618 2.02569 A8 1.66669 0.00025 0.00000 -0.00946 -0.00979 1.65689 A9 1.72189 0.00005 0.00000 0.00901 0.00907 1.73096 A10 2.12154 -0.00018 0.00000 -0.00832 -0.00867 2.11288 A11 2.07238 0.00007 0.00000 0.00447 0.00439 2.07677 A12 1.69164 -0.00001 0.00000 -0.00165 -0.00139 1.69025 A13 2.01834 0.00011 0.00000 0.00386 0.00433 2.02267 A14 1.62058 0.00023 0.00000 0.01273 0.01231 1.63289 A15 1.75366 -0.00025 0.00000 -0.01164 -0.01153 1.74213 A16 2.06943 0.00025 0.00000 0.00190 0.00158 2.07101 A17 2.09054 -0.00010 0.00000 -0.00075 -0.00063 2.08991 A18 2.09219 -0.00009 0.00000 0.00237 0.00248 2.09467 A19 1.93245 0.00005 0.00000 -0.00694 -0.00647 1.92598 A20 1.87527 0.00018 0.00000 0.00635 0.00671 1.88198 A21 1.96790 -0.00004 0.00000 0.00269 0.00135 1.96925 A22 1.84172 0.00005 0.00000 -0.00091 -0.00110 1.84062 A23 1.93627 -0.00004 0.00000 -0.00062 -0.00025 1.93602 A24 1.90464 -0.00020 0.00000 -0.00048 -0.00008 1.90457 A25 1.96276 0.00040 0.00000 0.00709 0.00573 1.96850 A26 1.91527 0.00006 0.00000 0.00488 0.00528 1.92055 A27 1.89915 -0.00009 0.00000 -0.00945 -0.00900 1.89015 A28 1.93866 -0.00029 0.00000 -0.00196 -0.00162 1.93704 A29 1.90935 -0.00025 0.00000 -0.00422 -0.00378 1.90557 A30 1.83382 0.00016 0.00000 0.00308 0.00288 1.83669 A31 1.54334 -0.00011 0.00000 -0.00799 -0.00772 1.53562 A32 1.87107 -0.00020 0.00000 -0.00797 -0.00840 1.86267 A33 1.80543 -0.00008 0.00000 -0.01353 -0.01331 1.79211 A34 2.21807 0.00001 0.00000 0.00662 0.00623 2.22430 A35 2.03253 -0.00031 0.00000 0.00251 0.00230 2.03482 A36 1.89464 0.00049 0.00000 0.00675 0.00690 1.90154 A37 1.86388 -0.00001 0.00000 0.01039 0.00997 1.87385 A38 1.55488 0.00006 0.00000 0.00295 0.00321 1.55809 A39 1.75436 0.00038 0.00000 0.02150 0.02172 1.77608 A40 2.22588 -0.00010 0.00000 -0.00801 -0.00839 2.21750 A41 1.90601 0.00007 0.00000 -0.00495 -0.00497 1.90104 A42 2.03505 -0.00018 0.00000 -0.00398 -0.00422 2.03083 A43 1.85078 -0.00080 0.00000 -0.00378 -0.00390 1.84688 A44 1.84674 -0.00094 0.00000 0.00068 0.00063 1.84737 A45 1.86940 0.00110 0.00000 0.00291 0.00292 1.87232 A46 1.91630 0.00013 0.00000 0.00177 0.00179 1.91809 A47 1.91626 -0.00068 0.00000 -0.00556 -0.00559 1.91067 A48 1.91700 -0.00017 0.00000 0.00088 0.00089 1.91789 A49 1.91232 -0.00032 0.00000 0.00150 0.00148 1.91379 A50 1.93155 -0.00003 0.00000 -0.00137 -0.00137 1.93017 D1 -0.58724 -0.00003 0.00000 -0.00332 -0.00309 -0.59033 D2 2.99234 0.00010 0.00000 0.00034 0.00041 2.99275 D3 1.17126 0.00011 0.00000 -0.01094 -0.01107 1.16020 D4 2.79573 -0.00010 0.00000 0.00412 0.00430 2.80002 D5 0.09212 0.00003 0.00000 0.00777 0.00780 0.09992 D6 -1.72896 0.00004 0.00000 -0.00351 -0.00368 -1.73264 D7 -0.04458 0.00007 0.00000 0.03368 0.03365 -0.01093 D8 -2.92092 -0.00012 0.00000 0.01856 0.01853 -2.90239 D9 2.85710 0.00015 0.00000 0.02600 0.02601 2.88311 D10 -0.01925 -0.00004 0.00000 0.01089 0.01089 -0.00836 D11 2.84863 -0.00014 0.00000 -0.06939 -0.06950 2.77913 D12 -1.43164 0.00006 0.00000 -0.07051 -0.07044 -1.50208 D13 0.66767 -0.00009 0.00000 -0.06522 -0.06518 0.60249 D14 -0.71921 -0.00024 0.00000 -0.07214 -0.07221 -0.79142 D15 1.28371 -0.00004 0.00000 -0.07326 -0.07315 1.21056 D16 -2.90016 -0.00019 0.00000 -0.06797 -0.06790 -2.96806 D17 1.06995 -0.00004 0.00000 -0.06830 -0.06833 1.00162 D18 3.07287 0.00015 0.00000 -0.06943 -0.06927 3.00359 D19 -1.11100 0.00000 0.00000 -0.06414 -0.06402 -1.17503 D20 -0.93707 -0.00005 0.00000 -0.03269 -0.03297 -0.97004 D21 3.09165 0.00004 0.00000 -0.02758 -0.02752 3.06413 D22 1.05127 0.00018 0.00000 -0.02576 -0.02570 1.02557 D23 1.17480 -0.00022 0.00000 -0.02541 -0.02611 1.14869 D24 -1.07967 -0.00013 0.00000 -0.02030 -0.02065 -1.10032 D25 -3.12005 0.00001 0.00000 -0.01847 -0.01884 -3.13889 D26 -3.05196 -0.00014 0.00000 -0.03263 -0.03299 -3.08495 D27 0.97676 -0.00005 0.00000 -0.02752 -0.02754 0.94922 D28 -1.06362 0.00009 0.00000 -0.02569 -0.02573 -1.08935 D29 0.57024 -0.00003 0.00000 0.00121 0.00093 0.57118 D30 -2.83685 0.00015 0.00000 0.01585 0.01561 -2.82124 D31 -2.98426 0.00001 0.00000 0.00222 0.00215 -2.98212 D32 -0.10818 0.00019 0.00000 0.01686 0.01683 -0.09135 D33 -1.13436 -0.00027 0.00000 -0.01119 -0.01102 -1.14538 D34 1.74173 -0.00008 0.00000 0.00345 0.00366 1.74539 D35 -0.43044 -0.00013 0.00000 -0.06793 -0.06794 -0.49838 D36 -2.59772 -0.00009 0.00000 -0.07408 -0.07394 -2.67165 D37 1.68777 -0.00026 0.00000 -0.07518 -0.07522 1.61255 D38 3.11210 -0.00016 0.00000 -0.06916 -0.06925 3.04285 D39 0.94482 -0.00012 0.00000 -0.07531 -0.07525 0.86957 D40 -1.05287 -0.00029 0.00000 -0.07641 -0.07653 -1.12940 D41 1.31346 -0.00003 0.00000 -0.06316 -0.06328 1.25018 D42 -0.85381 0.00002 0.00000 -0.06931 -0.06928 -0.92310 D43 -2.85151 -0.00015 0.00000 -0.07041 -0.07057 -2.92208 D44 -2.98163 0.00005 0.00000 -0.03256 -0.03259 -3.01422 D45 1.05820 0.00013 0.00000 -0.03496 -0.03469 1.02351 D46 -0.94221 -0.00031 0.00000 -0.03323 -0.03321 -0.97541 D47 1.16759 0.00020 0.00000 -0.02611 -0.02576 1.14182 D48 -1.07577 0.00028 0.00000 -0.02851 -0.02786 -1.10364 D49 -3.07618 -0.00016 0.00000 -0.02677 -0.02638 -3.10256 D50 -0.86981 0.00007 0.00000 -0.03130 -0.03126 -0.90107 D51 -3.11317 0.00014 0.00000 -0.03370 -0.03336 3.13666 D52 1.16961 -0.00029 0.00000 -0.03197 -0.03188 1.13774 D53 -0.16005 0.00008 0.00000 0.09217 0.09225 -0.06780 D54 1.99422 0.00024 0.00000 0.10230 0.10219 2.09641 D55 -2.27244 0.00011 0.00000 0.10240 0.10251 -2.16993 D56 -2.33892 0.00008 0.00000 0.09979 0.09997 -2.23896 D57 -0.18465 0.00024 0.00000 0.10991 0.10991 -0.07474 D58 1.83188 0.00011 0.00000 0.11001 0.11023 1.94211 D59 1.92231 0.00016 0.00000 0.10153 0.10149 2.02380 D60 -2.20660 0.00031 0.00000 0.11165 0.11143 -2.09517 D61 -0.19008 0.00019 0.00000 0.11175 0.11176 -0.07832 D62 -0.07089 0.00011 0.00000 0.03974 0.03976 -0.03113 D63 1.71238 0.00013 0.00000 0.04875 0.04849 1.76087 D64 -1.95376 -0.00035 0.00000 0.01248 0.01239 -1.94137 D65 -1.84104 0.00042 0.00000 0.05397 0.05425 -1.78679 D66 -0.05777 0.00044 0.00000 0.06298 0.06298 0.00521 D67 2.55928 -0.00003 0.00000 0.02671 0.02687 2.58615 D68 1.86887 0.00014 0.00000 0.02346 0.02357 1.89244 D69 -2.63105 0.00016 0.00000 0.03247 0.03230 -2.59875 D70 -0.01400 -0.00031 0.00000 -0.00380 -0.00380 -0.01780 D71 2.18622 0.00017 0.00000 -0.01294 -0.01324 2.17297 D72 -2.43864 -0.00009 0.00000 -0.02848 -0.02842 -2.46706 D73 0.20279 0.00024 0.00000 -0.00031 -0.00026 0.20253 D74 -2.13622 0.00001 0.00000 -0.01401 -0.01377 -2.14999 D75 -0.18013 0.00019 0.00000 0.00556 0.00550 -0.17462 D76 2.50123 -0.00021 0.00000 -0.02758 -0.02764 2.47360 D77 -0.31257 -0.00037 0.00000 0.00355 0.00349 -0.30908 D78 1.76817 0.00015 0.00000 0.00728 0.00728 1.77545 D79 -2.38769 -0.00025 0.00000 0.00312 0.00312 -2.38457 D80 0.30338 0.00013 0.00000 -0.00512 -0.00505 0.29833 D81 -1.77691 -0.00058 0.00000 -0.00943 -0.00942 -1.78632 D82 2.38105 -0.00022 0.00000 -0.00925 -0.00924 2.37181 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.190260 0.001800 NO RMS Displacement 0.038850 0.001200 NO Predicted change in Energy=-2.800580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771579 0.701730 1.526343 2 6 0 1.089716 1.363433 0.353854 3 6 0 1.125875 -1.369333 0.359899 4 6 0 0.797341 -0.709482 1.529548 5 1 0 0.291016 1.234745 2.342792 6 1 0 0.343132 -1.255324 2.352699 7 6 0 2.124299 0.785941 -0.590200 8 1 0 1.996417 1.202612 -1.597989 9 1 0 3.113359 1.127779 -0.255273 10 6 0 2.107636 -0.770560 -0.625748 11 1 0 1.895739 -1.138708 -1.638929 12 1 0 3.111163 -1.147894 -0.385453 13 1 0 1.002705 -2.450222 0.311242 14 1 0 0.938607 2.440258 0.297264 15 6 0 -0.723509 -0.706581 -0.859117 16 1 0 -0.401984 -1.380458 -1.641154 17 6 0 -0.710028 0.676774 -0.882572 18 1 0 -0.378100 1.311640 -1.692871 19 8 0 -1.782523 -1.134740 -0.064573 20 8 0 -1.776485 1.152328 -0.120518 21 6 0 -2.578053 0.018251 0.174816 22 1 0 -3.466446 0.004888 -0.481385 23 1 0 -2.877014 0.042977 1.226426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383399 0.000000 3 C 2.403211 2.733012 0.000000 4 C 1.411451 2.400982 1.382541 0.000000 5 H 1.087030 2.147174 3.377881 2.167429 0.000000 6 H 2.167139 3.377966 2.144046 1.087118 2.490634 7 C 2.513304 1.514958 2.558270 2.913836 3.487806 8 H 3.393017 2.158162 3.347547 3.856861 4.294087 9 H 2.973148 2.126428 3.250246 3.453267 3.837577 10 C 2.929878 2.559240 1.514558 2.523075 4.016664 11 H 3.830130 3.298722 2.154342 3.380822 4.905356 12 H 3.542560 3.307504 2.132124 3.035327 4.590590 13 H 3.385955 3.814885 1.088971 2.134624 4.267632 14 H 2.135653 1.088847 3.814706 3.385165 2.461061 15 C 3.147864 3.007332 2.312025 2.831733 3.879463 16 H 3.968097 3.705963 2.517675 3.455711 4.815741 17 C 2.828189 2.288958 3.016758 3.164204 3.422922 18 H 3.472332 2.519176 3.696407 3.981279 4.091480 19 O 3.525205 3.829583 2.948557 3.062313 3.963512 20 O 3.067217 2.912851 3.874696 3.579614 3.217026 21 C 3.676112 3.910767 3.959637 3.709202 3.796253 22 H 4.741035 4.827202 4.866791 4.768024 4.858708 23 H 3.719695 4.270823 4.332276 3.762839 3.564127 6 7 8 9 10 6 H 0.000000 7 C 3.999996 0.000000 8 H 4.937887 1.098002 0.000000 9 H 4.489415 1.098758 1.748155 0.000000 10 C 3.495656 1.556996 2.202505 2.180004 0.000000 11 H 4.284539 2.203712 2.343841 2.921313 1.098622 12 H 3.894998 2.180720 2.870153 2.279395 1.098721 13 H 2.455679 3.541655 4.239790 4.192599 2.218127 14 H 4.270448 2.220410 2.498542 2.599508 3.539481 15 C 3.428498 3.226445 3.404254 4.295470 2.841468 16 H 4.064691 3.489970 3.525115 4.535366 2.775107 17 C 3.912688 2.851457 2.848363 3.900666 3.178044 18 H 4.845216 2.784644 2.378911 3.780314 3.413677 19 O 3.221203 4.385037 4.700528 5.396759 3.947262 20 O 4.050478 3.946005 4.052189 4.891762 4.363388 21 C 3.859856 4.825630 5.046912 5.814481 4.818590 22 H 4.912540 5.646088 5.703000 6.678760 5.629614 23 H 3.650126 5.372639 5.750861 6.265524 5.379510 11 12 13 14 15 11 H 0.000000 12 H 1.746007 0.000000 13 H 2.514108 2.574303 0.000000 14 H 4.180184 4.249816 4.890920 0.000000 15 C 2.766821 3.888936 2.718425 3.741984 0.000000 16 H 2.310406 3.738056 2.632374 4.489155 1.081235 17 C 3.264670 4.263571 3.759887 2.686984 1.383620 18 H 3.343271 4.464706 4.480479 2.639722 2.210808 19 O 4.001027 4.904212 3.103099 4.507336 1.391449 20 O 4.586899 5.408356 4.570414 3.033979 2.260494 21 C 4.964175 5.834464 4.351298 4.271769 2.243598 22 H 5.603636 6.678551 5.160342 5.093310 2.858771 23 H 5.690853 6.314633 4.701683 4.601007 3.090131 16 17 18 19 20 16 H 0.000000 17 C 2.214168 0.000000 18 H 2.692701 1.081580 0.000000 19 O 2.109946 2.258529 3.257074 0.000000 20 O 3.258311 1.394349 2.110250 2.287760 0.000000 21 C 3.160603 2.245270 3.162420 1.421113 1.419811 22 H 3.557411 2.865348 3.565555 2.075592 2.074322 23 H 4.046598 3.089563 4.046773 2.061942 2.063027 21 22 23 21 C 0.000000 22 H 1.104545 0.000000 23 H 1.093560 1.807069 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 -0.795379 -0.676106 1.478193 2 6 0 -1.077742 -1.361938 0.310418 3 6 0 -1.127126 1.370207 0.262475 4 6 0 -0.827970 0.734750 1.453323 5 1 0 -0.335077 -1.190743 2.317779 6 1 0 -0.399357 1.298743 2.277960 7 6 0 -2.088523 -0.808235 -0.672858 8 1 0 -1.930778 -1.243542 -1.668464 9 1 0 -3.084836 -1.148817 -0.358798 10 6 0 -2.078327 0.747359 -0.738105 11 1 0 -1.840204 1.097058 -1.751997 12 1 0 -3.089919 1.123908 -0.532968 13 1 0 -1.007826 2.450599 0.196289 14 1 0 -0.919974 -2.438834 0.278910 15 6 0 0.758470 0.693957 -0.891940 16 1 0 0.455515 1.350935 -1.695474 17 6 0 0.752261 -0.689646 -0.888932 18 1 0 0.445950 -1.341748 -1.695624 19 8 0 1.793005 1.142956 -0.076913 20 8 0 1.799459 -1.144765 -0.088649 21 6 0 2.587103 -0.000967 0.206657 22 1 0 3.493261 0.004486 -0.424903 23 1 0 2.856930 -0.003856 1.266401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545572 0.9995315 0.9277590 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 649.2391777601 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002597 0.000550 -0.000194 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490552981 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000014622 -0.000016028 -0.000166400 2 6 0.000013767 -0.000159574 0.000146939 3 6 -0.000069923 0.000111958 -0.000080089 4 6 0.000046605 0.000043186 0.000105892 5 1 0.000014915 0.000003325 0.000012095 6 1 0.000016418 0.000005407 0.000002970 7 6 -0.000034686 0.000135875 0.000063270 8 1 -0.000104916 -0.000015990 0.000012102 9 1 0.000009132 0.000104718 -0.000116028 10 6 0.000020451 -0.000181635 -0.000029768 11 1 0.000092310 -0.000090939 -0.000008809 12 1 -0.000034110 0.000001590 0.000064155 13 1 -0.000028759 0.000000878 -0.000006700 14 1 0.000031442 0.000003116 0.000006216 15 6 0.000275648 0.000082423 0.000066652 16 1 0.000017195 0.000020157 -0.000016211 17 6 -0.000181989 -0.000033587 0.000007014 18 1 -0.000029101 0.000022479 0.000009034 19 8 -0.000286752 0.000004481 -0.000077808 20 8 0.000199044 0.000125741 0.000014040 21 6 0.000041118 -0.000158534 -0.000012860 22 1 0.000000241 -0.000055958 0.000008977 23 1 0.000006572 0.000046912 -0.000004685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286752 RMS 0.000087926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152514 RMS 0.000038764 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00049 0.00298 0.00413 0.00484 Eigenvalues --- 0.01344 0.01447 0.01500 0.01603 0.02304 Eigenvalues --- 0.02375 0.02528 0.02838 0.03217 0.03513 Eigenvalues --- 0.03609 0.04080 0.04363 0.04645 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07945 0.08524 0.09195 0.09446 Eigenvalues --- 0.09567 0.10145 0.10659 0.10961 0.11803 Eigenvalues --- 0.11867 0.12631 0.14562 0.18587 0.18980 Eigenvalues --- 0.23108 0.25524 0.25779 0.25881 0.28658 Eigenvalues --- 0.29160 0.29885 0.30413 0.31510 0.31911 Eigenvalues --- 0.31967 0.32752 0.33971 0.35269 0.35270 Eigenvalues --- 0.35973 0.36065 0.37370 0.38792 0.39104 Eigenvalues --- 0.41535 0.41587 0.43837 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.56193 0.56190 -0.17454 0.17431 0.15704 D72 R18 D29 D1 D35 1 -0.15571 -0.12372 -0.11852 0.11664 0.11330 RFO step: Lambda0=2.252936506D-08 Lambda=-8.29493748D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03094601 RMS(Int)= 0.00056113 Iteration 2 RMS(Cart)= 0.00069363 RMS(Int)= 0.00016293 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61424 -0.00012 0.00000 -0.00309 -0.00303 2.61122 R2 2.66726 -0.00005 0.00000 -0.00032 -0.00017 2.66709 R3 2.05419 0.00000 0.00000 0.00025 0.00025 2.05444 R4 2.86285 -0.00006 0.00000 -0.00137 -0.00142 2.86144 R5 2.05762 0.00000 0.00000 0.00010 0.00010 2.05773 R6 4.32550 -0.00003 0.00000 0.04492 0.04489 4.37039 R7 2.61262 0.00005 0.00000 0.00141 0.00148 2.61410 R8 2.86210 -0.00004 0.00000 0.00066 0.00063 2.86273 R9 2.05786 0.00000 0.00000 0.00005 0.00005 2.05790 R10 4.36909 -0.00001 0.00000 -0.03946 -0.03946 4.32963 R11 2.05435 -0.00001 0.00000 -0.00019 -0.00019 2.05417 R12 2.07492 -0.00001 0.00000 0.00064 0.00064 2.07557 R13 2.07635 0.00001 0.00000 0.00012 0.00012 2.07647 R14 2.94230 0.00015 0.00000 0.00252 0.00243 2.94472 R15 2.07609 0.00002 0.00000 -0.00050 -0.00050 2.07559 R16 2.07628 -0.00002 0.00000 -0.00024 -0.00024 2.07604 R17 2.04324 0.00000 0.00000 0.00066 0.00066 2.04390 R18 2.61466 -0.00002 0.00000 -0.00082 -0.00097 2.61369 R19 2.62946 0.00012 0.00000 0.00544 0.00540 2.63485 R20 2.04389 0.00000 0.00000 -0.00080 -0.00080 2.04309 R21 2.63494 -0.00010 0.00000 -0.00645 -0.00647 2.62847 R22 2.68552 -0.00012 0.00000 -0.00326 -0.00319 2.68233 R23 2.68305 0.00010 0.00000 0.00401 0.00410 2.68716 R24 2.08729 0.00000 0.00000 -0.00019 -0.00019 2.08710 R25 2.06653 -0.00001 0.00000 0.00009 0.00009 2.06662 A1 2.06686 0.00003 0.00000 0.00349 0.00331 2.07017 A2 2.09868 -0.00001 0.00000 -0.00244 -0.00236 2.09631 A3 2.09050 -0.00002 0.00000 -0.00050 -0.00040 2.09009 A4 2.09771 0.00004 0.00000 0.01112 0.01073 2.10844 A5 2.07735 0.00000 0.00000 0.00017 0.00018 2.07754 A6 1.70471 0.00005 0.00000 -0.00947 -0.00937 1.69533 A7 2.02569 -0.00003 0.00000 -0.00185 -0.00175 2.02394 A8 1.65689 -0.00003 0.00000 -0.01757 -0.01763 1.63926 A9 1.73096 -0.00002 0.00000 0.00529 0.00535 1.73631 A10 2.11288 0.00003 0.00000 -0.00766 -0.00808 2.10479 A11 2.07677 0.00000 0.00000 -0.00073 -0.00070 2.07606 A12 1.69025 0.00003 0.00000 0.01442 0.01451 1.70476 A13 2.02267 -0.00003 0.00000 -0.00016 -0.00004 2.02263 A14 1.63289 -0.00002 0.00000 0.01307 0.01301 1.64590 A15 1.74213 0.00001 0.00000 -0.00662 -0.00655 1.73558 A16 2.07101 -0.00003 0.00000 -0.00345 -0.00362 2.06738 A17 2.08991 0.00001 0.00000 0.00080 0.00089 2.09080 A18 2.09467 0.00002 0.00000 0.00260 0.00269 2.09735 A19 1.92598 -0.00002 0.00000 -0.00368 -0.00340 1.92258 A20 1.88198 -0.00001 0.00000 0.00403 0.00429 1.88627 A21 1.96925 -0.00001 0.00000 0.00067 -0.00021 1.96904 A22 1.84062 -0.00002 0.00000 -0.00324 -0.00337 1.83725 A23 1.93602 0.00002 0.00000 0.00076 0.00099 1.93701 A24 1.90457 0.00003 0.00000 0.00138 0.00166 1.90623 A25 1.96850 -0.00007 0.00000 0.00079 -0.00008 1.96842 A26 1.92055 -0.00001 0.00000 0.00151 0.00180 1.92235 A27 1.89015 0.00001 0.00000 -0.00447 -0.00422 1.88592 A28 1.93704 0.00006 0.00000 -0.00025 -0.00003 1.93701 A29 1.90557 0.00003 0.00000 0.00065 0.00095 1.90651 A30 1.83669 -0.00003 0.00000 0.00171 0.00158 1.83827 A31 1.53562 0.00000 0.00000 0.01599 0.01616 1.55178 A32 1.86267 0.00001 0.00000 0.01142 0.01109 1.87376 A33 1.79211 0.00005 0.00000 -0.00413 -0.00390 1.78822 A34 2.22430 0.00001 0.00000 -0.00688 -0.00707 2.21722 A35 2.03482 -0.00001 0.00000 -0.00502 -0.00507 2.02975 A36 1.90154 -0.00003 0.00000 -0.00136 -0.00146 1.90007 A37 1.87385 -0.00002 0.00000 -0.01091 -0.01127 1.86258 A38 1.55809 -0.00001 0.00000 -0.02063 -0.02043 1.53767 A39 1.77608 -0.00001 0.00000 0.00952 0.00975 1.78583 A40 2.21750 0.00002 0.00000 0.00708 0.00682 2.22432 A41 1.90104 0.00004 0.00000 0.00312 0.00306 1.90411 A42 2.03083 -0.00004 0.00000 0.00317 0.00315 2.03398 A43 1.84688 -0.00001 0.00000 0.00221 0.00199 1.84887 A44 1.84737 -0.00003 0.00000 -0.00057 -0.00072 1.84665 A45 1.87232 0.00003 0.00000 0.00117 0.00114 1.87346 A46 1.91809 -0.00004 0.00000 -0.00064 -0.00062 1.91747 A47 1.91067 0.00002 0.00000 0.00380 0.00380 1.91448 A48 1.91789 0.00003 0.00000 0.00044 0.00046 1.91835 A49 1.91379 -0.00004 0.00000 -0.00415 -0.00416 1.90963 A50 1.93017 0.00000 0.00000 -0.00057 -0.00057 1.92960 D1 -0.59033 0.00000 0.00000 0.01465 0.01482 -0.57550 D2 2.99275 0.00000 0.00000 -0.00875 -0.00873 2.98403 D3 1.16020 -0.00001 0.00000 -0.00926 -0.00937 1.15083 D4 2.80002 -0.00001 0.00000 0.01224 0.01240 2.81243 D5 0.09992 0.00000 0.00000 -0.01116 -0.01114 0.08877 D6 -1.73264 -0.00001 0.00000 -0.01167 -0.01179 -1.74443 D7 -0.01093 0.00000 0.00000 0.00720 0.00722 -0.00370 D8 -2.90239 0.00001 0.00000 0.00705 0.00705 -2.89534 D9 2.88311 0.00001 0.00000 0.00931 0.00934 2.89245 D10 -0.00836 0.00001 0.00000 0.00916 0.00917 0.00081 D11 2.77913 -0.00002 0.00000 -0.06289 -0.06305 2.71608 D12 -1.50208 -0.00005 0.00000 -0.06643 -0.06646 -1.56854 D13 0.60249 -0.00002 0.00000 -0.06156 -0.06158 0.54090 D14 -0.79142 -0.00001 0.00000 -0.03979 -0.03985 -0.83126 D15 1.21056 -0.00005 0.00000 -0.04333 -0.04326 1.16730 D16 -2.96806 -0.00002 0.00000 -0.03845 -0.03838 -3.00644 D17 1.00162 -0.00006 0.00000 -0.04333 -0.04326 0.95835 D18 3.00359 -0.00009 0.00000 -0.04687 -0.04667 2.95692 D19 -1.17503 -0.00006 0.00000 -0.04199 -0.04179 -1.21682 D20 -0.97004 -0.00001 0.00000 -0.03168 -0.03153 -1.00157 D21 3.06413 -0.00002 0.00000 -0.02864 -0.02872 3.03541 D22 1.02557 0.00003 0.00000 -0.02808 -0.02811 0.99746 D23 1.14869 0.00004 0.00000 -0.02571 -0.02568 1.12301 D24 -1.10032 0.00003 0.00000 -0.02268 -0.02288 -1.12320 D25 -3.13889 0.00007 0.00000 -0.02212 -0.02226 3.12204 D26 -3.08495 -0.00001 0.00000 -0.03064 -0.03053 -3.11548 D27 0.94922 -0.00002 0.00000 -0.02761 -0.02772 0.92150 D28 -1.08935 0.00002 0.00000 -0.02705 -0.02710 -1.11645 D29 0.57118 0.00002 0.00000 0.01576 0.01562 0.58679 D30 -2.82124 0.00002 0.00000 0.01564 0.01552 -2.80572 D31 -2.98212 0.00000 0.00000 -0.00793 -0.00798 -2.99009 D32 -0.09135 0.00000 0.00000 -0.00805 -0.00807 -0.09942 D33 -1.14538 0.00003 0.00000 -0.00716 -0.00706 -1.15244 D34 1.74539 0.00002 0.00000 -0.00728 -0.00715 1.73823 D35 -0.49838 -0.00003 0.00000 -0.06190 -0.06191 -0.56029 D36 -2.67165 -0.00005 0.00000 -0.06330 -0.06318 -2.73483 D37 1.61255 -0.00002 0.00000 -0.06366 -0.06367 1.54889 D38 3.04285 -0.00001 0.00000 -0.03885 -0.03893 3.00392 D39 0.86957 -0.00004 0.00000 -0.04024 -0.04020 0.82938 D40 -1.12940 -0.00001 0.00000 -0.04060 -0.04069 -1.17009 D41 1.25018 0.00000 0.00000 -0.03806 -0.03821 1.21196 D42 -0.92310 -0.00003 0.00000 -0.03945 -0.03949 -0.96258 D43 -2.92208 0.00000 0.00000 -0.03981 -0.03998 -2.96205 D44 -3.01422 -0.00002 0.00000 -0.03224 -0.03221 -3.04643 D45 1.02351 -0.00004 0.00000 -0.03286 -0.03299 0.99051 D46 -0.97541 -0.00003 0.00000 -0.03396 -0.03393 -1.00934 D47 1.14182 -0.00005 0.00000 -0.02893 -0.02878 1.11305 D48 -1.10364 -0.00007 0.00000 -0.02955 -0.02956 -1.13320 D49 -3.10256 -0.00006 0.00000 -0.03064 -0.03049 -3.13305 D50 -0.90107 -0.00001 0.00000 -0.03067 -0.03060 -0.93166 D51 3.13666 -0.00003 0.00000 -0.03129 -0.03138 3.10527 D52 1.13774 -0.00002 0.00000 -0.03239 -0.03232 1.10542 D53 -0.06780 0.00004 0.00000 0.07878 0.07876 0.01096 D54 2.09641 0.00003 0.00000 0.08116 0.08105 2.17746 D55 -2.16993 0.00005 0.00000 0.08348 0.08350 -2.08642 D56 -2.23896 0.00005 0.00000 0.08255 0.08265 -2.15631 D57 -0.07474 0.00004 0.00000 0.08493 0.08493 0.01019 D58 1.94211 0.00006 0.00000 0.08725 0.08739 2.02949 D59 2.02380 0.00004 0.00000 0.08524 0.08519 2.10899 D60 -2.09517 0.00003 0.00000 0.08761 0.08747 -2.00770 D61 -0.07832 0.00005 0.00000 0.08993 0.08993 0.01160 D62 -0.03113 0.00001 0.00000 0.03748 0.03746 0.00633 D63 1.76087 -0.00001 0.00000 0.00399 0.00380 1.76467 D64 -1.94137 0.00002 0.00000 0.03030 0.03024 -1.91114 D65 -1.78679 0.00000 0.00000 0.00966 0.00981 -1.77698 D66 0.00521 -0.00002 0.00000 -0.02383 -0.02384 -0.01864 D67 2.58615 0.00001 0.00000 0.00247 0.00259 2.58874 D68 1.89244 0.00006 0.00000 0.03758 0.03762 1.93006 D69 -2.59875 0.00004 0.00000 0.00409 0.00396 -2.59478 D70 -0.01780 0.00006 0.00000 0.03040 0.03040 0.01259 D71 2.17297 -0.00003 0.00000 -0.02005 -0.02029 2.15268 D72 -2.46706 0.00000 0.00000 -0.00514 -0.00510 -2.47215 D73 0.20253 -0.00005 0.00000 -0.03045 -0.03040 0.17213 D74 -2.14999 -0.00003 0.00000 -0.01022 -0.00998 -2.15997 D75 -0.17462 -0.00004 0.00000 -0.01688 -0.01695 -0.19157 D76 2.47360 0.00000 0.00000 0.00767 0.00758 2.48118 D77 -0.30908 0.00002 0.00000 0.01996 0.01992 -0.28916 D78 1.77545 0.00005 0.00000 0.02082 0.02080 1.79625 D79 -2.38457 0.00004 0.00000 0.02215 0.02214 -2.36243 D80 0.29833 0.00002 0.00000 -0.00188 -0.00186 0.29647 D81 -1.78632 0.00004 0.00000 -0.00205 -0.00204 -1.78837 D82 2.37181 0.00004 0.00000 0.00106 0.00105 2.37287 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.142543 0.001800 NO RMS Displacement 0.030951 0.001200 NO Predicted change in Energy=-4.731541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788713 0.708547 1.530425 2 6 0 1.114805 1.368889 0.361247 3 6 0 1.100631 -1.363200 0.357211 4 6 0 0.783196 -0.702804 1.530539 5 1 0 0.325628 1.249954 2.351614 6 1 0 0.315476 -1.241032 2.350999 7 6 0 2.115609 0.778393 -0.609594 8 1 0 1.938355 1.169539 -1.620506 9 1 0 3.115151 1.139700 -0.330703 10 6 0 2.113978 -0.779882 -0.605992 11 1 0 1.946201 -1.175347 -1.616854 12 1 0 3.109143 -1.142176 -0.313944 13 1 0 0.961521 -2.442027 0.305324 14 1 0 0.978686 2.447944 0.308143 15 6 0 -0.712015 -0.690960 -0.872318 16 1 0 -0.384078 -1.340470 -1.672579 17 6 0 -0.720600 0.692119 -0.872409 18 1 0 -0.387885 1.351478 -1.661997 19 8 0 -1.782425 -1.148425 -0.104834 20 8 0 -1.782836 1.140660 -0.094501 21 6 0 -2.579132 -0.006839 0.172318 22 1 0 -3.471510 -0.005052 -0.478420 23 1 0 -2.872167 -0.008955 1.225932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381798 0.000000 3 C 2.401220 2.732129 0.000000 4 C 1.411362 2.401899 1.383324 0.000000 5 H 1.087162 2.144413 3.377402 2.167209 0.000000 6 H 2.167523 3.377829 2.146295 1.087018 2.491006 7 C 2.518970 1.514208 2.559553 2.923941 3.492156 8 H 3.385639 2.155300 3.320830 3.843064 4.287784 9 H 3.010316 2.129016 3.285731 3.506716 3.871488 10 C 2.921647 2.559515 1.514891 2.518270 4.008224 11 H 3.846322 3.328248 2.155739 3.388504 4.925147 12 H 3.494462 3.276998 2.129184 3.000866 4.536016 13 H 3.384797 3.814408 1.088996 2.134912 4.268769 14 H 2.134377 1.088902 3.813410 3.385215 2.457120 15 C 3.159743 3.016941 2.291142 2.830109 3.903535 16 H 3.979088 3.704554 2.514940 3.468301 4.838192 17 C 2.837588 2.312712 3.008851 3.159331 3.435127 18 H 3.462557 2.520296 3.696263 3.972882 4.077803 19 O 3.568357 3.866270 2.927734 3.074969 4.028677 20 O 3.072454 2.942128 3.845483 3.552976 3.231260 21 C 3.701164 3.946326 3.926137 3.692477 3.842719 22 H 4.763842 4.860765 4.842243 4.756606 4.899223 23 H 3.742936 4.306051 4.286231 3.733080 3.616338 6 7 8 9 10 6 H 0.000000 7 C 4.010444 0.000000 8 H 4.921122 1.098343 0.000000 9 H 4.549461 1.098821 1.746233 0.000000 10 C 3.491571 1.558279 2.204614 2.182413 0.000000 11 H 4.290389 2.204624 2.344901 2.894835 1.098355 12 H 3.862159 2.182454 2.902046 2.281946 1.098592 13 H 2.458567 3.541200 4.207901 4.227461 2.218419 14 H 4.268683 2.218612 2.504989 2.585365 3.541665 15 C 3.427548 3.197417 3.323508 4.276899 2.839907 16 H 4.085150 3.444989 3.420022 4.494049 2.773472 17 C 3.898832 2.849666 2.803145 3.899585 3.205090 18 H 4.829075 2.775511 2.333713 3.753459 3.452124 19 O 3.231235 4.377451 4.638364 5.410433 3.945750 20 O 4.006974 3.948979 4.022038 4.903680 4.374387 21 C 3.827354 4.823750 5.000577 5.830304 4.819610 22 H 4.886156 5.643305 5.652492 6.687031 5.640418 23 H 3.597896 5.372800 5.712458 6.292098 5.367673 11 12 13 14 15 11 H 0.000000 12 H 1.746742 0.000000 13 H 2.503766 2.585612 0.000000 14 H 4.215440 4.220759 4.890003 0.000000 15 C 2.802691 3.888011 2.693287 3.755620 0.000000 16 H 2.336786 3.753372 2.633660 4.486922 1.081584 17 C 3.339679 4.282927 3.746927 2.713705 1.383107 18 H 3.440180 4.501640 4.481287 2.636514 2.213642 19 O 4.023628 4.896040 3.061188 4.552818 1.394304 20 O 4.646199 5.402866 4.530673 3.081740 2.259754 21 C 5.004516 5.820818 4.299309 4.324636 2.246200 22 H 5.658376 6.680202 5.119069 5.141996 2.870617 23 H 5.714767 6.279449 4.632981 4.659158 3.087724 16 17 18 19 20 16 H 0.000000 17 C 2.210190 0.000000 18 H 2.691972 1.081158 0.000000 19 O 2.109522 2.259258 3.258683 0.000000 20 O 3.256204 1.390926 2.108881 2.289108 0.000000 21 C 3.162354 2.243688 3.164064 1.419427 1.421982 22 H 3.569537 2.865097 3.570683 2.073614 2.076456 23 H 4.045354 3.086062 4.045067 2.063217 2.061989 21 22 23 21 C 0.000000 22 H 1.104446 0.000000 23 H 1.093607 1.806667 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 -0.822225 -0.718976 1.461257 2 6 0 -1.115253 -1.368096 0.277136 3 6 0 -1.091994 1.363859 0.297264 4 6 0 -0.812079 0.692293 1.473798 5 1 0 -0.385768 -1.269051 2.291224 6 1 0 -0.367423 1.221797 2.312556 7 6 0 -2.084531 -0.765744 -0.718102 8 1 0 -1.878309 -1.148822 -1.726606 9 1 0 -3.093173 -1.125890 -0.472449 10 6 0 -2.077893 0.792426 -0.700914 11 1 0 -1.878562 1.195958 -1.702818 12 1 0 -3.080178 1.155723 -0.435692 13 1 0 -0.947848 2.442593 0.258945 14 1 0 -0.981146 -2.447131 0.218763 15 6 0 0.754512 0.695784 -0.883169 16 1 0 0.452869 1.353298 -1.687229 17 6 0 0.758555 -0.687266 -0.895020 18 1 0 0.447518 -1.338638 -1.699925 19 8 0 1.802907 1.142847 -0.079998 20 8 0 1.795492 -1.146229 -0.089545 21 6 0 2.587187 -0.003891 0.210983 22 1 0 3.498678 -0.003252 -0.412703 23 1 0 2.848480 -0.011859 1.272887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520092 0.9982961 0.9270161 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 649.0276396275 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012396 0.000757 0.003726 Ang= -1.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574563 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037058 -0.000032901 0.000429579 2 6 -0.000045269 0.000332363 -0.000349882 3 6 0.000140501 -0.000193560 0.000236361 4 6 -0.000018277 -0.000114923 -0.000301523 5 1 -0.000025586 -0.000012366 -0.000029487 6 1 -0.000040589 -0.000011606 -0.000006668 7 6 0.000126957 -0.000261697 -0.000078685 8 1 -0.000013274 -0.000030486 -0.000029558 9 1 0.000011376 -0.000115222 0.000017398 10 6 -0.000140075 0.000281476 -0.000019710 11 1 0.000022567 0.000105867 -0.000000480 12 1 0.000046346 0.000061472 0.000081540 13 1 -0.000066797 0.000020750 -0.000031392 14 1 0.000073146 0.000022520 0.000048161 15 6 -0.000898193 -0.000116159 -0.000327504 16 1 0.000083973 -0.000027407 0.000072058 17 6 0.000865703 0.000141552 0.000049687 18 1 -0.000049969 -0.000033880 -0.000065801 19 8 0.000810629 -0.000175665 0.000167899 20 8 -0.000698042 -0.000461268 0.000035646 21 6 -0.000126590 0.000603488 0.000102641 22 1 0.000006970 0.000167918 -0.000023909 23 1 -0.000028451 -0.000150267 0.000023629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898193 RMS 0.000254480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435741 RMS 0.000095762 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00066 0.00310 0.00421 0.00508 Eigenvalues --- 0.01345 0.01450 0.01499 0.01608 0.02305 Eigenvalues --- 0.02404 0.02529 0.02849 0.03212 0.03556 Eigenvalues --- 0.03628 0.04080 0.04363 0.04646 0.05189 Eigenvalues --- 0.05189 0.05476 0.07197 0.07207 0.07504 Eigenvalues --- 0.07553 0.07949 0.08524 0.09196 0.09532 Eigenvalues --- 0.09593 0.10201 0.10660 0.10985 0.11805 Eigenvalues --- 0.11868 0.12655 0.14570 0.18602 0.18986 Eigenvalues --- 0.23145 0.25527 0.25816 0.25893 0.28666 Eigenvalues --- 0.29265 0.29886 0.30414 0.31511 0.31912 Eigenvalues --- 0.31979 0.32761 0.33981 0.35270 0.35271 Eigenvalues --- 0.35974 0.36065 0.37563 0.38793 0.39151 Eigenvalues --- 0.41556 0.41596 0.43838 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56359 0.56059 -0.17456 0.17396 -0.15615 D76 R18 D29 D1 D35 1 0.15523 -0.12372 -0.11799 0.11720 0.11265 RFO step: Lambda0=4.603558150D-08 Lambda=-2.35782592D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00535787 RMS(Int)= 0.00002179 Iteration 2 RMS(Cart)= 0.00002266 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 0.00033 0.00000 0.00181 0.00181 2.61303 R2 2.66709 0.00009 0.00000 0.00013 0.00014 2.66723 R3 2.05444 -0.00002 0.00000 -0.00015 -0.00015 2.05429 R4 2.86144 0.00013 0.00000 0.00080 0.00080 2.86224 R5 2.05773 0.00001 0.00000 0.00005 0.00005 2.05777 R6 4.37039 0.00001 0.00000 -0.02116 -0.02116 4.34923 R7 2.61410 -0.00018 0.00000 -0.00108 -0.00108 2.61303 R8 2.86273 0.00006 0.00000 -0.00050 -0.00050 2.86222 R9 2.05790 -0.00001 0.00000 -0.00013 -0.00013 2.05778 R10 4.32963 0.00002 0.00000 0.01895 0.01895 4.34858 R11 2.05417 0.00002 0.00000 0.00013 0.00013 2.05429 R12 2.07557 0.00002 0.00000 -0.00004 -0.00004 2.07552 R13 2.07647 -0.00002 0.00000 -0.00018 -0.00018 2.07629 R14 2.94472 -0.00025 0.00000 -0.00105 -0.00105 2.94367 R15 2.07559 -0.00004 0.00000 -0.00004 -0.00004 2.07554 R16 2.07604 0.00004 0.00000 0.00025 0.00025 2.07628 R17 2.04390 -0.00001 0.00000 -0.00036 -0.00036 2.04354 R18 2.61369 0.00003 0.00000 0.00046 0.00046 2.61416 R19 2.63485 -0.00030 0.00000 -0.00290 -0.00290 2.63195 R20 2.04309 0.00001 0.00000 0.00043 0.00043 2.04352 R21 2.62847 0.00040 0.00000 0.00361 0.00361 2.63208 R22 2.68233 0.00044 0.00000 0.00236 0.00235 2.68468 R23 2.68716 -0.00036 0.00000 -0.00285 -0.00285 2.68431 R24 2.08710 0.00001 0.00000 0.00010 0.00010 2.08720 R25 2.06662 0.00003 0.00000 -0.00001 -0.00001 2.06660 A1 2.07017 -0.00009 0.00000 -0.00126 -0.00127 2.06890 A2 2.09631 0.00004 0.00000 0.00043 0.00043 2.09674 A3 2.09009 0.00004 0.00000 0.00019 0.00019 2.09028 A4 2.10844 -0.00007 0.00000 -0.00247 -0.00249 2.10595 A5 2.07754 0.00000 0.00000 -0.00050 -0.00051 2.07703 A6 1.69533 -0.00009 0.00000 0.00354 0.00354 1.69888 A7 2.02394 0.00006 0.00000 -0.00025 -0.00026 2.02369 A8 1.63926 0.00004 0.00000 0.00448 0.00448 1.64374 A9 1.73631 0.00007 0.00000 -0.00017 -0.00017 1.73614 A10 2.10479 -0.00005 0.00000 0.00141 0.00139 2.10618 A11 2.07606 0.00000 0.00000 0.00088 0.00088 2.07694 A12 1.70476 -0.00004 0.00000 -0.00583 -0.00583 1.69893 A13 2.02263 0.00007 0.00000 0.00099 0.00099 2.02362 A14 1.64590 0.00003 0.00000 -0.00238 -0.00238 1.64352 A15 1.73558 -0.00003 0.00000 0.00056 0.00056 1.73614 A16 2.06738 0.00009 0.00000 0.00156 0.00156 2.06894 A17 2.09080 -0.00003 0.00000 -0.00055 -0.00055 2.09025 A18 2.09735 -0.00006 0.00000 -0.00069 -0.00069 2.09666 A19 1.92258 0.00003 0.00000 0.00020 0.00021 1.92279 A20 1.88627 0.00004 0.00000 -0.00039 -0.00038 1.88589 A21 1.96904 -0.00001 0.00000 0.00015 0.00013 1.96917 A22 1.83725 0.00002 0.00000 0.00099 0.00098 1.83823 A23 1.93701 -0.00002 0.00000 -0.00033 -0.00033 1.93668 A24 1.90623 -0.00006 0.00000 -0.00057 -0.00057 1.90566 A25 1.96842 0.00014 0.00000 0.00071 0.00069 1.96911 A26 1.92235 0.00002 0.00000 0.00036 0.00037 1.92271 A27 1.88592 -0.00004 0.00000 0.00011 0.00011 1.88604 A28 1.93701 -0.00012 0.00000 -0.00028 -0.00027 1.93674 A29 1.90651 -0.00007 0.00000 -0.00088 -0.00087 1.90564 A30 1.83827 0.00006 0.00000 -0.00009 -0.00009 1.83818 A31 1.55178 0.00000 0.00000 -0.00630 -0.00628 1.54550 A32 1.87376 -0.00003 0.00000 -0.00537 -0.00538 1.86838 A33 1.78822 -0.00016 0.00000 -0.00247 -0.00246 1.78576 A34 2.21722 -0.00002 0.00000 0.00369 0.00365 2.22087 A35 2.02975 0.00002 0.00000 0.00261 0.00257 2.03232 A36 1.90007 0.00010 0.00000 0.00170 0.00167 1.90174 A37 1.86258 0.00007 0.00000 0.00574 0.00573 1.86831 A38 1.53767 0.00002 0.00000 0.00790 0.00792 1.54559 A39 1.78583 0.00007 0.00000 -0.00024 -0.00023 1.78560 A40 2.22432 -0.00002 0.00000 -0.00320 -0.00326 2.22107 A41 1.90411 -0.00016 0.00000 -0.00244 -0.00246 1.90165 A42 2.03398 0.00011 0.00000 -0.00166 -0.00170 2.03228 A43 1.84887 0.00004 0.00000 -0.00125 -0.00127 1.84760 A44 1.84665 0.00012 0.00000 0.00108 0.00108 1.84773 A45 1.87346 -0.00010 0.00000 -0.00060 -0.00062 1.87284 A46 1.91747 0.00013 0.00000 0.00046 0.00046 1.91792 A47 1.91448 -0.00006 0.00000 -0.00236 -0.00236 1.91212 A48 1.91835 -0.00011 0.00000 -0.00050 -0.00050 1.91785 A49 1.90963 0.00014 0.00000 0.00274 0.00274 1.91238 A50 1.92960 0.00000 0.00000 0.00026 0.00026 1.92985 D1 -0.57550 0.00001 0.00000 -0.00556 -0.00556 -0.58106 D2 2.98403 0.00001 0.00000 0.00322 0.00322 2.98724 D3 1.15083 -0.00002 0.00000 0.00141 0.00140 1.15223 D4 2.81243 0.00003 0.00000 -0.00266 -0.00265 2.80978 D5 0.08877 0.00003 0.00000 0.00612 0.00612 0.09490 D6 -1.74443 0.00000 0.00000 0.00432 0.00431 -1.74012 D7 -0.00370 0.00002 0.00000 0.00330 0.00330 -0.00040 D8 -2.89534 0.00001 0.00000 0.00197 0.00197 -2.89337 D9 2.89245 0.00000 0.00000 0.00044 0.00044 2.89289 D10 0.00081 -0.00001 0.00000 -0.00089 -0.00089 -0.00008 D11 2.71608 -0.00004 0.00000 0.01032 0.01031 2.72639 D12 -1.56854 0.00003 0.00000 0.01138 0.01138 -1.55716 D13 0.54090 -0.00002 0.00000 0.01049 0.01049 0.55139 D14 -0.83126 -0.00005 0.00000 0.00176 0.00175 -0.82951 D15 1.16730 0.00001 0.00000 0.00282 0.00282 1.17012 D16 -3.00644 -0.00003 0.00000 0.00193 0.00193 -3.00451 D17 0.95835 0.00006 0.00000 0.00382 0.00382 0.96218 D18 2.95692 0.00012 0.00000 0.00488 0.00489 2.96181 D19 -1.21682 0.00008 0.00000 0.00399 0.00400 -1.21282 D20 -1.00157 0.00001 0.00000 0.00566 0.00568 -0.99589 D21 3.03541 0.00002 0.00000 0.00509 0.00508 3.04049 D22 0.99746 -0.00011 0.00000 0.00502 0.00502 1.00248 D23 1.12301 -0.00006 0.00000 0.00456 0.00458 1.12759 D24 -1.12320 -0.00006 0.00000 0.00399 0.00398 -1.11922 D25 3.12204 -0.00019 0.00000 0.00391 0.00392 3.12595 D26 -3.11548 0.00002 0.00000 0.00527 0.00529 -3.11019 D27 0.92150 0.00002 0.00000 0.00470 0.00469 0.92618 D28 -1.11645 -0.00010 0.00000 0.00463 0.00463 -1.11182 D29 0.58679 -0.00006 0.00000 -0.00571 -0.00571 0.58108 D30 -2.80572 -0.00004 0.00000 -0.00435 -0.00435 -2.81007 D31 -2.99009 0.00000 0.00000 0.00305 0.00305 -2.98705 D32 -0.09942 0.00002 0.00000 0.00440 0.00440 -0.09502 D33 -1.15244 -0.00006 0.00000 0.00041 0.00041 -1.15203 D34 1.73823 -0.00004 0.00000 0.00177 0.00177 1.74000 D35 -0.56029 0.00001 0.00000 0.01053 0.01052 -0.54976 D36 -2.73483 0.00004 0.00000 0.01009 0.01009 -2.72474 D37 1.54889 -0.00001 0.00000 0.00995 0.00995 1.55883 D38 3.00392 -0.00003 0.00000 0.00206 0.00205 3.00597 D39 0.82938 0.00000 0.00000 0.00162 0.00162 0.83100 D40 -1.17009 -0.00005 0.00000 0.00148 0.00147 -1.16862 D41 1.21196 -0.00002 0.00000 0.00246 0.00246 1.21442 D42 -0.96258 0.00001 0.00000 0.00203 0.00203 -0.96056 D43 -2.96205 -0.00005 0.00000 0.00188 0.00188 -2.96017 D44 -3.04643 0.00003 0.00000 0.00663 0.00664 -3.03978 D45 0.99051 0.00006 0.00000 0.00632 0.00630 0.99682 D46 -1.00934 0.00003 0.00000 0.00759 0.00759 -1.00175 D47 1.11305 0.00008 0.00000 0.00668 0.00668 1.11973 D48 -1.13320 0.00011 0.00000 0.00636 0.00634 -1.12686 D49 -3.13305 0.00008 0.00000 0.00764 0.00763 -3.12542 D50 -0.93166 0.00000 0.00000 0.00610 0.00611 -0.92556 D51 3.10527 0.00003 0.00000 0.00578 0.00577 3.11104 D52 1.10542 0.00001 0.00000 0.00706 0.00706 1.11248 D53 0.01096 -0.00001 0.00000 -0.01209 -0.01209 -0.00113 D54 2.17746 0.00004 0.00000 -0.01130 -0.01130 2.16616 D55 -2.08642 0.00000 0.00000 -0.01208 -0.01208 -2.09850 D56 -2.15631 -0.00002 0.00000 -0.01221 -0.01221 -2.16852 D57 0.01019 0.00003 0.00000 -0.01142 -0.01142 -0.00123 D58 2.02949 -0.00001 0.00000 -0.01220 -0.01220 2.01729 D59 2.10899 0.00000 0.00000 -0.01288 -0.01288 2.09611 D60 -2.00770 0.00004 0.00000 -0.01209 -0.01209 -2.01979 D61 0.01160 0.00001 0.00000 -0.01287 -0.01287 -0.00127 D62 0.00633 0.00001 0.00000 -0.00686 -0.00686 -0.00053 D63 1.76467 0.00008 0.00000 0.00706 0.00704 1.77171 D64 -1.91114 -0.00004 0.00000 -0.00824 -0.00823 -1.91937 D65 -1.77698 0.00005 0.00000 0.00433 0.00435 -1.77263 D66 -0.01864 0.00012 0.00000 0.01825 0.01825 -0.00039 D67 2.58874 0.00000 0.00000 0.00295 0.00298 2.59172 D68 1.93006 -0.00014 0.00000 -0.01150 -0.01151 1.91855 D69 -2.59478 -0.00007 0.00000 0.00242 0.00239 -2.59239 D70 0.01259 -0.00019 0.00000 -0.01288 -0.01288 -0.00028 D71 2.15268 0.00005 0.00000 0.00628 0.00627 2.15895 D72 -2.47215 -0.00003 0.00000 -0.00153 -0.00153 -2.47368 D73 0.17213 0.00013 0.00000 0.01283 0.01283 0.18497 D74 -2.15997 0.00006 0.00000 0.00161 0.00162 -2.15835 D75 -0.19157 0.00011 0.00000 0.00703 0.00702 -0.18455 D76 2.48118 -0.00002 0.00000 -0.00689 -0.00690 2.47427 D77 -0.28916 -0.00005 0.00000 -0.00845 -0.00845 -0.29760 D78 1.79625 -0.00017 0.00000 -0.00916 -0.00916 1.78709 D79 -2.36243 -0.00013 0.00000 -0.01007 -0.01007 -2.37250 D80 0.29647 -0.00007 0.00000 0.00098 0.00097 0.29744 D81 -1.78837 -0.00010 0.00000 0.00107 0.00107 -1.78730 D82 2.37287 -0.00012 0.00000 -0.00068 -0.00069 2.37218 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.020124 0.001800 NO RMS Displacement 0.005356 0.001200 NO Predicted change in Energy=-1.183152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785066 0.705839 1.529315 2 6 0 1.107590 1.366479 0.358185 3 6 0 1.107852 -1.366261 0.358260 4 6 0 0.785447 -0.705596 1.529406 5 1 0 0.318334 1.245432 2.349529 6 1 0 0.319064 -1.245305 2.349743 7 6 0 2.115701 0.779013 -0.607581 8 1 0 1.945181 1.172414 -1.618751 9 1 0 3.112914 1.139691 -0.320054 10 6 0 2.115238 -0.778709 -0.608199 11 1 0 1.943244 -1.171270 -1.619458 12 1 0 3.112605 -1.140186 -0.322220 13 1 0 0.970541 -2.445224 0.305812 14 1 0 0.969935 2.445383 0.305474 15 6 0 -0.716571 -0.692053 -0.871497 16 1 0 -0.387982 -1.346938 -1.666837 17 6 0 -0.716529 0.691299 -0.872134 18 1 0 -0.387643 1.345593 -1.667825 19 8 0 -1.781274 -1.144223 -0.095768 20 8 0 -1.781511 1.144151 -0.097062 21 6 0 -2.578820 0.000158 0.173719 22 1 0 -3.469423 -0.000224 -0.479537 23 1 0 -2.874518 0.000594 1.226583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382756 0.000000 3 C 2.401908 2.732741 0.000000 4 C 1.411435 2.401881 1.382754 0.000000 5 H 1.087083 2.145467 3.377785 2.167327 0.000000 6 H 2.167308 3.377795 2.145419 1.087084 2.490738 7 C 2.518386 1.514631 2.559455 2.922389 3.491787 8 H 3.387312 2.155805 3.324840 3.844841 4.289430 9 H 3.004542 2.129029 3.280271 3.498956 3.866204 10 C 2.922705 2.559508 1.514624 2.518540 4.009260 11 H 3.844436 3.324088 2.155752 3.387136 4.922767 12 H 3.500489 3.281220 2.129130 3.005503 4.542837 13 H 3.385345 3.814526 1.088929 2.134889 4.268852 14 H 2.134942 1.088926 3.814504 3.385368 2.458175 15 C 3.157992 3.012846 2.301169 2.832063 3.898703 16 H 3.975591 3.701362 2.517719 3.464712 4.832231 17 C 2.832306 2.301514 3.012605 3.158266 3.428865 18 H 3.465002 2.518110 3.700768 3.975652 4.080143 19 O 3.556646 3.854250 2.933001 3.069470 4.012267 20 O 3.069941 2.933187 3.854596 3.557561 3.225742 21 C 3.694774 3.935795 3.936078 3.695168 3.831234 22 H 4.757592 4.849609 4.849681 4.757869 4.889005 23 H 3.739195 4.298482 4.299018 3.739753 3.606236 6 7 8 9 10 6 H 0.000000 7 C 4.008932 0.000000 8 H 4.923268 1.098320 0.000000 9 H 4.541103 1.098724 1.746793 0.000000 10 C 3.491901 1.557722 2.203864 2.181431 0.000000 11 H 4.289289 2.203914 2.343685 2.897778 1.098331 12 H 3.867080 2.181415 2.896893 2.279877 1.098722 13 H 2.458024 3.541382 4.212027 4.222924 2.218788 14 H 4.268940 2.218838 2.504835 2.586210 3.541368 15 C 3.428559 3.202413 3.334599 4.280693 2.845343 16 H 4.079603 3.451104 3.434108 4.500380 2.776636 17 C 3.899151 2.845911 2.805995 3.894930 3.201482 18 H 4.832499 2.777024 2.339758 3.756699 3.449620 19 O 3.225239 4.375752 4.644648 5.405520 3.947023 20 O 4.013574 3.947432 4.025490 4.899504 4.375306 21 C 3.831970 4.822403 5.005369 5.825648 4.822054 22 H 4.889549 5.640675 5.656044 6.682215 5.640126 23 H 3.607315 5.373303 5.718269 6.288003 5.373212 11 12 13 14 15 11 H 0.000000 12 H 1.746768 0.000000 13 H 2.505150 2.585727 0.000000 14 H 4.211042 4.223901 4.890608 0.000000 15 C 2.804231 3.894241 2.702964 3.751409 0.000000 16 H 2.338315 3.755642 2.634988 4.485047 1.081393 17 C 3.331973 4.280071 3.751205 2.703282 1.383352 18 H 3.430739 4.499054 4.484440 2.635615 2.212314 19 O 4.024226 4.899117 3.070238 4.540421 1.392770 20 O 4.642484 5.405669 4.540894 3.070129 2.259534 21 C 5.003677 5.825689 4.312228 4.311629 2.244906 22 H 5.654001 6.681867 5.129140 5.128853 2.865389 23 H 5.716996 6.288546 4.649121 4.648146 3.088436 16 17 18 19 20 16 H 0.000000 17 C 2.212217 0.000000 18 H 2.692531 1.081384 0.000000 19 O 2.109648 2.259551 3.257723 0.000000 20 O 3.257551 1.392838 2.109678 2.288375 0.000000 21 C 3.162607 2.244908 3.162710 1.420673 1.420473 22 H 3.566314 2.865443 3.566598 2.075056 2.074832 23 H 4.046058 3.088464 4.046131 2.062620 2.062626 21 22 23 21 C 0.000000 22 H 1.104499 0.000000 23 H 1.093600 1.806864 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 -0.814398 -0.705461 1.467094 2 6 0 -1.102985 -1.366362 0.287288 3 6 0 -1.103135 1.366379 0.286725 4 6 0 -0.814723 0.705974 1.466848 5 1 0 -0.371577 -1.244880 2.300572 6 1 0 -0.372209 1.245857 2.300190 7 6 0 -2.082753 -0.779084 -0.707331 8 1 0 -1.883111 -1.172726 -1.713062 9 1 0 -3.087871 -1.139660 -0.448647 10 6 0 -2.082206 0.778637 -0.708295 11 1 0 -1.881055 1.170958 -1.714255 12 1 0 -3.087403 1.140216 -0.451330 13 1 0 -0.964320 2.445325 0.238016 14 1 0 -0.963910 -2.445283 0.238826 15 6 0 0.756023 0.691820 -0.889662 16 1 0 0.450574 1.346533 -1.694312 17 6 0 0.755941 -0.691531 -0.889980 18 1 0 0.450150 -1.345999 -1.694688 19 8 0 1.797893 1.144134 -0.083604 20 8 0 1.798070 -1.144242 -0.084362 21 6 0 2.587272 -0.000214 0.209073 22 1 0 3.496375 -0.000015 -0.418183 23 1 0 2.852434 -0.000415 1.270040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529870 0.9987771 0.9272569 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 649.0993855123 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004262 -0.000362 -0.001431 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586352 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001422 0.000019996 -0.000012491 2 6 0.000004800 0.000015745 0.000012208 3 6 0.000012741 -0.000030751 0.000003634 4 6 -0.000017004 -0.000012626 0.000002549 5 1 -0.000005994 -0.000000911 -0.000003026 6 1 -0.000003862 0.000000398 -0.000002885 7 6 -0.000010483 -0.000021917 -0.000009602 8 1 -0.000002046 -0.000005230 -0.000001763 9 1 0.000001682 -0.000006537 0.000000555 10 6 0.000004430 0.000026648 0.000000711 11 1 0.000000729 0.000007107 -0.000001558 12 1 -0.000000259 0.000005264 0.000002717 13 1 0.000002989 -0.000000989 0.000003226 14 1 0.000001138 -0.000000311 0.000005048 15 6 -0.000015634 0.000002133 -0.000041194 16 1 0.000006340 0.000005013 -0.000001433 17 6 -0.000055423 -0.000008483 -0.000008519 18 1 -0.000002637 -0.000010684 -0.000007066 19 8 0.000004927 0.000054735 0.000040114 20 8 0.000089052 0.000030063 0.000040055 21 6 -0.000012653 -0.000065446 -0.000026814 22 1 -0.000003097 -0.000011424 -0.000000006 23 1 0.000001685 0.000008206 0.000005543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089052 RMS 0.000020895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042923 RMS 0.000010039 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00074 0.00312 0.00418 0.00491 Eigenvalues --- 0.01345 0.01450 0.01498 0.01608 0.02306 Eigenvalues --- 0.02406 0.02529 0.02842 0.03202 0.03555 Eigenvalues --- 0.03630 0.04080 0.04362 0.04645 0.05181 Eigenvalues --- 0.05190 0.05476 0.07083 0.07201 0.07504 Eigenvalues --- 0.07512 0.07950 0.08524 0.09166 0.09530 Eigenvalues --- 0.09584 0.10222 0.10659 0.10988 0.11806 Eigenvalues --- 0.11868 0.12655 0.14570 0.18602 0.18980 Eigenvalues --- 0.23135 0.25514 0.25811 0.25893 0.28666 Eigenvalues --- 0.29246 0.29886 0.30414 0.31511 0.31913 Eigenvalues --- 0.31943 0.32768 0.33989 0.35270 0.35271 Eigenvalues --- 0.35974 0.36065 0.37649 0.38793 0.39176 Eigenvalues --- 0.41554 0.41587 0.43838 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56464 0.56036 -0.17384 0.17366 -0.15608 D76 R18 D29 D1 D35 1 0.15567 -0.12333 -0.11811 0.11660 0.11360 RFO step: Lambda0=7.383073642D-09 Lambda=-3.25860725D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061930 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00001 0.00000 0.00006 0.00006 2.61309 R2 2.66723 0.00002 0.00000 0.00003 0.00003 2.66725 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.86224 0.00001 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34923 -0.00001 0.00000 -0.00154 -0.00154 4.34769 R7 2.61303 0.00000 0.00000 0.00000 0.00000 2.61303 R8 2.86222 0.00001 0.00000 0.00000 0.00000 2.86222 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34858 0.00000 0.00000 0.00077 0.00077 4.34935 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.07552 0.00000 0.00000 -0.00002 -0.00002 2.07551 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94367 -0.00002 0.00000 -0.00011 -0.00011 2.94355 R15 2.07554 0.00000 0.00000 0.00000 0.00000 2.07555 R16 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04354 0.00000 0.00000 -0.00001 -0.00001 2.04353 R18 2.61416 -0.00002 0.00000 0.00005 0.00005 2.61421 R19 2.63195 -0.00001 0.00000 0.00009 0.00009 2.63204 R20 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R21 2.63208 -0.00003 0.00000 0.00008 0.00008 2.63217 R22 2.68468 -0.00004 0.00000 -0.00035 -0.00035 2.68433 R23 2.68431 0.00004 0.00000 0.00024 0.00024 2.68455 R24 2.08720 0.00000 0.00000 0.00003 0.00003 2.08723 R25 2.06660 0.00000 0.00000 -0.00003 -0.00003 2.06658 A1 2.06890 0.00000 0.00000 -0.00004 -0.00004 2.06887 A2 2.09674 0.00000 0.00000 0.00001 0.00001 2.09674 A3 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A4 2.10595 0.00000 0.00000 -0.00017 -0.00017 2.10578 A5 2.07703 0.00000 0.00000 -0.00006 -0.00006 2.07697 A6 1.69888 -0.00002 0.00000 -0.00003 -0.00003 1.69884 A7 2.02369 0.00001 0.00000 0.00005 0.00005 2.02373 A8 1.64374 0.00001 0.00000 0.00056 0.00056 1.64430 A9 1.73614 0.00000 0.00000 -0.00008 -0.00008 1.73606 A10 2.10618 0.00000 0.00000 0.00011 0.00011 2.10629 A11 2.07694 0.00000 0.00000 0.00005 0.00005 2.07699 A12 1.69893 -0.00002 0.00000 -0.00057 -0.00057 1.69836 A13 2.02362 0.00001 0.00000 0.00003 0.00003 2.02365 A14 1.64352 0.00001 0.00000 -0.00009 -0.00009 1.64343 A15 1.73614 0.00001 0.00000 0.00021 0.00021 1.73635 A16 2.06894 0.00000 0.00000 0.00006 0.00006 2.06900 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09666 0.00000 0.00000 -0.00004 -0.00004 2.09662 A19 1.92279 0.00000 0.00000 0.00006 0.00006 1.92285 A20 1.88589 0.00000 0.00000 -0.00007 -0.00007 1.88582 A21 1.96917 0.00001 0.00000 0.00002 0.00002 1.96919 A22 1.83823 0.00000 0.00000 0.00009 0.00009 1.83832 A23 1.93668 -0.00001 0.00000 -0.00003 -0.00002 1.93665 A24 1.90566 -0.00001 0.00000 -0.00008 -0.00008 1.90559 A25 1.96911 0.00000 0.00000 0.00006 0.00006 1.96917 A26 1.92271 0.00000 0.00000 -0.00005 -0.00005 1.92267 A27 1.88604 0.00000 0.00000 0.00006 0.00006 1.88609 A28 1.93674 -0.00001 0.00000 -0.00004 -0.00004 1.93670 A29 1.90564 0.00000 0.00000 -0.00003 -0.00003 1.90561 A30 1.83818 0.00000 0.00000 0.00000 0.00000 1.83818 A31 1.54550 0.00001 0.00000 -0.00005 -0.00005 1.54545 A32 1.86838 0.00000 0.00000 -0.00021 -0.00021 1.86817 A33 1.78576 -0.00002 0.00000 -0.00035 -0.00035 1.78541 A34 2.22087 -0.00001 0.00000 0.00023 0.00023 2.22110 A35 2.03232 0.00001 0.00000 0.00025 0.00025 2.03257 A36 1.90174 0.00000 0.00000 -0.00015 -0.00015 1.90158 A37 1.86831 0.00000 0.00000 0.00028 0.00028 1.86859 A38 1.54559 0.00001 0.00000 0.00076 0.00076 1.54635 A39 1.78560 -0.00003 0.00000 -0.00079 -0.00079 1.78481 A40 2.22107 -0.00001 0.00000 -0.00034 -0.00034 2.22072 A41 1.90165 0.00001 0.00000 -0.00003 -0.00003 1.90162 A42 2.03228 0.00001 0.00000 0.00018 0.00018 2.03246 A43 1.84760 0.00000 0.00000 -0.00012 -0.00012 1.84748 A44 1.84773 -0.00002 0.00000 -0.00034 -0.00034 1.84739 A45 1.87284 0.00000 0.00000 -0.00016 -0.00016 1.87267 A46 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A47 1.91212 0.00000 0.00000 0.00015 0.00015 1.91227 A48 1.91785 0.00002 0.00000 0.00010 0.00010 1.91795 A49 1.91238 -0.00001 0.00000 -0.00020 -0.00020 1.91218 A50 1.92985 0.00000 0.00000 0.00014 0.00014 1.92999 D1 -0.58106 0.00001 0.00000 -0.00033 -0.00033 -0.58139 D2 2.98724 0.00000 0.00000 0.00015 0.00015 2.98739 D3 1.15223 0.00001 0.00000 0.00028 0.00028 1.15251 D4 2.80978 0.00001 0.00000 0.00001 0.00001 2.80979 D5 0.09490 0.00000 0.00000 0.00048 0.00048 0.09538 D6 -1.74012 0.00001 0.00000 0.00061 0.00061 -1.73950 D7 -0.00040 0.00000 0.00000 0.00014 0.00014 -0.00026 D8 -2.89337 0.00000 0.00000 0.00010 0.00010 -2.89327 D9 2.89289 0.00000 0.00000 -0.00019 -0.00019 2.89270 D10 -0.00008 0.00000 0.00000 -0.00023 -0.00023 -0.00031 D11 2.72639 -0.00001 0.00000 0.00087 0.00087 2.72726 D12 -1.55716 0.00000 0.00000 0.00097 0.00097 -1.55619 D13 0.55139 -0.00001 0.00000 0.00084 0.00084 0.55223 D14 -0.82951 0.00000 0.00000 0.00039 0.00039 -0.82912 D15 1.17012 0.00000 0.00000 0.00049 0.00049 1.17061 D16 -3.00451 0.00000 0.00000 0.00036 0.00036 -3.00415 D17 0.96218 0.00001 0.00000 0.00060 0.00060 0.96277 D18 2.96181 0.00001 0.00000 0.00070 0.00070 2.96251 D19 -1.21282 0.00001 0.00000 0.00057 0.00057 -1.21225 D20 -0.99589 -0.00001 0.00000 0.00016 0.00016 -0.99573 D21 3.04049 0.00000 0.00000 0.00018 0.00018 3.04067 D22 1.00248 -0.00001 0.00000 -0.00011 -0.00011 1.00237 D23 1.12759 -0.00001 0.00000 0.00009 0.00009 1.12768 D24 -1.11922 0.00000 0.00000 0.00011 0.00011 -1.11911 D25 3.12595 -0.00001 0.00000 -0.00018 -0.00018 3.12577 D26 -3.11019 0.00000 0.00000 0.00025 0.00025 -3.10994 D27 0.92618 0.00001 0.00000 0.00027 0.00027 0.92646 D28 -1.11182 0.00000 0.00000 -0.00002 -0.00002 -1.11184 D29 0.58108 -0.00001 0.00000 -0.00046 -0.00046 0.58063 D30 -2.81007 -0.00001 0.00000 -0.00042 -0.00042 -2.81049 D31 -2.98705 0.00000 0.00000 0.00006 0.00006 -2.98698 D32 -0.09502 0.00000 0.00000 0.00011 0.00011 -0.09491 D33 -1.15203 -0.00001 0.00000 -0.00002 -0.00002 -1.15205 D34 1.74000 0.00000 0.00000 0.00002 0.00002 1.74002 D35 -0.54976 0.00000 0.00000 0.00095 0.00095 -0.54881 D36 -2.72474 0.00001 0.00000 0.00099 0.00099 -2.72374 D37 1.55883 0.00000 0.00000 0.00099 0.00099 1.55983 D38 3.00597 0.00000 0.00000 0.00044 0.00044 3.00641 D39 0.83100 0.00000 0.00000 0.00048 0.00048 0.83148 D40 -1.16862 0.00000 0.00000 0.00048 0.00048 -1.16814 D41 1.21442 -0.00001 0.00000 0.00025 0.00025 1.21466 D42 -0.96056 -0.00001 0.00000 0.00029 0.00029 -0.96027 D43 -2.96017 -0.00001 0.00000 0.00029 0.00029 -2.95988 D44 -3.03978 0.00000 0.00000 0.00056 0.00056 -3.03923 D45 0.99682 0.00000 0.00000 0.00037 0.00037 0.99719 D46 -1.00175 0.00001 0.00000 0.00078 0.00078 -1.00097 D47 1.11973 0.00001 0.00000 0.00055 0.00055 1.12028 D48 -1.12686 0.00001 0.00000 0.00037 0.00037 -1.12648 D49 -3.12542 0.00002 0.00000 0.00078 0.00078 -3.12464 D50 -0.92556 0.00000 0.00000 0.00051 0.00051 -0.92505 D51 3.11104 0.00000 0.00000 0.00033 0.00033 3.11137 D52 1.11248 0.00001 0.00000 0.00073 0.00073 1.11321 D53 -0.00113 0.00000 0.00000 -0.00107 -0.00107 -0.00220 D54 2.16616 0.00000 0.00000 -0.00112 -0.00112 2.16504 D55 -2.09850 0.00000 0.00000 -0.00116 -0.00116 -2.09967 D56 -2.16852 0.00000 0.00000 -0.00115 -0.00115 -2.16967 D57 -0.00123 0.00000 0.00000 -0.00120 -0.00120 -0.00243 D58 2.01729 0.00000 0.00000 -0.00124 -0.00124 2.01605 D59 2.09611 0.00000 0.00000 -0.00119 -0.00119 2.09491 D60 -2.01979 0.00000 0.00000 -0.00124 -0.00124 -2.02103 D61 -0.00127 0.00000 0.00000 -0.00129 -0.00129 -0.00256 D62 -0.00053 0.00000 0.00000 -0.00032 -0.00032 -0.00086 D63 1.77171 0.00001 0.00000 0.00077 0.00077 1.77249 D64 -1.91937 0.00003 0.00000 0.00047 0.00047 -1.91890 D65 -1.77263 -0.00001 0.00000 -0.00019 -0.00019 -1.77283 D66 -0.00039 0.00000 0.00000 0.00090 0.00090 0.00052 D67 2.59172 0.00002 0.00000 0.00060 0.00060 2.59232 D68 1.91855 -0.00003 0.00000 -0.00089 -0.00089 1.91766 D69 -2.59239 -0.00001 0.00000 0.00020 0.00020 -2.59219 D70 -0.00028 0.00001 0.00000 -0.00010 -0.00010 -0.00039 D71 2.15895 0.00000 0.00000 0.00102 0.00102 2.15997 D72 -2.47368 0.00000 0.00000 0.00085 0.00086 -2.47283 D73 0.18497 0.00001 0.00000 0.00148 0.00148 0.18645 D74 -2.15835 0.00000 0.00000 -0.00120 -0.00120 -2.15955 D75 -0.18455 -0.00001 0.00000 -0.00126 -0.00126 -0.18582 D76 2.47427 0.00000 0.00000 -0.00171 -0.00171 2.47256 D77 -0.29760 -0.00001 0.00000 -0.00227 -0.00227 -0.29987 D78 1.78709 0.00000 0.00000 -0.00226 -0.00226 1.78483 D79 -2.37250 0.00000 0.00000 -0.00202 -0.00202 -2.37452 D80 0.29744 0.00001 0.00000 0.00218 0.00218 0.29963 D81 -1.78730 0.00001 0.00000 0.00226 0.00226 -1.78503 D82 2.37218 0.00001 0.00000 0.00215 0.00215 2.37433 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002653 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-1.592336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784725 0.705730 1.529025 2 6 0 1.107148 1.366342 0.357816 3 6 0 1.108359 -1.366459 0.358242 4 6 0 0.785525 -0.705719 1.529230 5 1 0 0.317498 1.245208 2.349026 6 1 0 0.319160 -1.245490 2.349535 7 6 0 2.115841 0.779056 -0.607455 8 1 0 1.946060 1.172695 -1.618646 9 1 0 3.112876 1.139543 -0.319068 10 6 0 2.115320 -0.778605 -0.608475 11 1 0 1.942823 -1.170856 -1.619769 12 1 0 3.112836 -1.140162 -0.323112 13 1 0 0.971323 -2.445458 0.305843 14 1 0 0.969296 2.445216 0.305078 15 6 0 -0.716782 -0.692175 -0.871170 16 1 0 -0.388604 -1.347367 -1.666419 17 6 0 -0.716390 0.691204 -0.871861 18 1 0 -0.388151 1.345101 -1.668176 19 8 0 -1.780968 -1.143856 -0.094364 20 8 0 -1.780657 1.144334 -0.095889 21 6 0 -2.578689 0.000456 0.173919 22 1 0 -3.468384 0.000080 -0.480600 23 1 0 -2.875722 0.001239 1.226393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382785 0.000000 3 C 2.401965 2.732801 0.000000 4 C 1.411449 2.401893 1.382755 0.000000 5 H 1.087078 2.145492 3.377793 2.167309 0.000000 6 H 2.167313 3.377800 2.145394 1.087082 2.490698 7 C 2.518292 1.514633 2.559458 2.922280 3.491721 8 H 3.387416 2.155846 3.325227 3.845050 4.289509 9 H 3.003986 2.128980 3.279769 3.498252 3.865751 10 C 2.922779 2.559478 1.514624 2.518621 4.009338 11 H 3.844173 3.323638 2.155717 3.387017 4.922436 12 H 3.501119 3.281617 2.129175 3.006043 4.543592 13 H 3.385407 3.814573 1.088927 2.134921 4.268852 14 H 2.134930 1.088924 3.814582 3.385368 2.458166 15 C 3.157467 3.012411 2.301577 2.831790 3.897801 16 H 3.975270 3.701219 2.518038 3.464458 4.831545 17 C 2.831574 2.300697 3.012780 3.157908 3.427821 18 H 3.465043 2.518137 3.701145 3.975775 4.079930 19 O 3.555156 3.853151 2.933021 3.068372 4.010155 20 O 3.068208 2.931647 3.854443 3.556543 3.223359 21 C 3.694086 3.935081 3.936592 3.695062 3.829934 22 H 4.756623 4.848206 4.849501 4.757447 4.887742 23 H 3.739888 4.298975 4.300835 3.741153 3.606164 6 7 8 9 10 6 H 0.000000 7 C 4.008820 0.000000 8 H 4.923503 1.098310 0.000000 9 H 4.540338 1.098725 1.746844 0.000000 10 C 3.491990 1.557661 2.203785 2.181322 0.000000 11 H 4.289198 2.203831 2.343554 2.898067 1.098331 12 H 3.867656 2.181340 2.896391 2.279708 1.098723 13 H 2.458031 3.541401 4.212458 4.222439 2.218807 14 H 4.268933 2.218868 2.504814 2.586364 3.541324 15 C 3.428159 3.202783 3.335744 4.280922 2.845573 16 H 4.079117 3.451859 3.435645 4.501160 2.777116 17 C 3.898787 2.845903 2.806806 3.894852 3.201296 18 H 4.832541 2.777682 2.341093 3.757598 3.449705 19 O 3.223896 4.375611 4.645490 5.405008 3.946996 20 O 4.012554 3.946876 4.025917 4.898622 4.374823 21 C 3.831868 4.822383 5.006075 5.825330 4.822116 22 H 4.889437 5.639722 5.655650 6.681126 5.639189 23 H 3.608746 5.374356 5.719802 6.288680 5.374514 11 12 13 14 15 11 H 0.000000 12 H 1.746766 0.000000 13 H 2.505275 2.585626 0.000000 14 H 4.210555 4.224254 4.890675 0.000000 15 C 2.804110 3.894488 2.703528 3.750952 0.000000 16 H 2.338564 3.755994 2.635341 4.484906 1.081388 17 C 3.331373 4.279953 3.751535 2.702458 1.383379 18 H 3.430135 4.499182 4.484781 2.635649 2.212173 19 O 4.024202 4.899149 3.070739 4.539267 1.392815 20 O 4.641833 5.405259 4.541078 3.068438 2.259570 21 C 5.003334 5.825934 4.313060 4.310714 2.244693 22 H 5.652429 6.681123 5.129341 5.127278 2.864101 23 H 5.717763 6.290198 4.651182 4.648227 3.088950 16 17 18 19 20 16 H 0.000000 17 C 2.212361 0.000000 18 H 2.692469 1.081406 0.000000 19 O 2.109846 2.259485 3.257565 0.000000 20 O 3.257753 1.392883 2.109850 2.288191 0.000000 21 C 3.162269 2.244760 3.162252 1.420487 1.420602 22 H 3.564663 2.864299 3.564723 2.074883 2.075028 23 H 4.046338 3.088921 4.046295 2.062554 2.062587 21 22 23 21 C 0.000000 22 H 1.104514 0.000000 23 H 1.093586 1.806951 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 -0.813338 -0.705036 1.467082 2 6 0 -1.102112 -1.366289 0.287486 3 6 0 -1.103649 1.366511 0.286468 4 6 0 -0.814305 0.706413 1.466537 5 1 0 -0.369653 -1.244033 2.300367 6 1 0 -0.371615 1.246664 2.299545 7 6 0 -2.082901 -0.779629 -0.706495 8 1 0 -1.884271 -1.173764 -1.712223 9 1 0 -3.087722 -1.140097 -0.446508 10 6 0 -2.082530 0.778031 -0.708303 11 1 0 -1.881272 1.169787 -1.714462 12 1 0 -3.087829 1.139605 -0.451725 13 1 0 -0.965297 2.445501 0.237446 14 1 0 -0.962686 -2.445173 0.239262 15 6 0 0.755929 0.691834 -0.889983 16 1 0 0.450516 1.346576 -1.694616 17 6 0 0.755715 -0.691545 -0.889971 18 1 0 0.450423 -1.345893 -1.694996 19 8 0 1.797448 1.144051 -0.083341 20 8 0 1.797445 -1.144140 -0.083694 21 6 0 2.587316 -0.000020 0.208200 22 1 0 3.495336 0.000136 -0.420649 23 1 0 2.854177 -0.000225 1.268726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532778 0.9989841 0.9273897 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 649.1318987662 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 -0.000099 -0.000064 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586484 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000009071 -0.000002107 -0.000006201 2 6 0.000007532 -0.000000094 0.000011456 3 6 -0.000002969 0.000002825 -0.000000985 4 6 0.000000917 0.000000622 -0.000000632 5 1 0.000001416 -0.000000014 0.000000339 6 1 -0.000000038 0.000001082 -0.000000753 7 6 -0.000000638 -0.000001069 -0.000001112 8 1 -0.000005172 -0.000001085 -0.000001125 9 1 -0.000000034 0.000002276 -0.000006045 10 6 0.000001711 -0.000003056 -0.000001846 11 1 0.000002156 -0.000000921 -0.000001669 12 1 -0.000001127 0.000000026 0.000000953 13 1 0.000001962 -0.000000521 0.000003848 14 1 0.000000274 0.000000530 0.000000125 15 6 -0.000029393 0.000006024 0.000008394 16 1 -0.000005986 0.000005085 -0.000005287 17 6 -0.000015651 0.000002215 -0.000011856 18 1 0.000004650 0.000002010 0.000003088 19 8 0.000045160 -0.000034213 0.000014603 20 8 -0.000002959 -0.000031496 0.000011290 21 6 0.000009871 0.000048992 -0.000020455 22 1 -0.000003160 0.000007777 0.000003241 23 1 0.000000549 -0.000004891 0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048992 RMS 0.000011743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033166 RMS 0.000005299 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00098 0.00238 0.00338 0.00492 Eigenvalues --- 0.01345 0.01449 0.01498 0.01610 0.02305 Eigenvalues --- 0.02416 0.02531 0.02821 0.03197 0.03554 Eigenvalues --- 0.03633 0.04080 0.04362 0.04647 0.05166 Eigenvalues --- 0.05190 0.05473 0.06879 0.07202 0.07486 Eigenvalues --- 0.07505 0.07951 0.08525 0.09139 0.09557 Eigenvalues --- 0.09579 0.10241 0.10658 0.10998 0.11806 Eigenvalues --- 0.11868 0.12658 0.14570 0.18603 0.18960 Eigenvalues --- 0.23146 0.25507 0.25807 0.25893 0.28665 Eigenvalues --- 0.29245 0.29886 0.30414 0.31511 0.31911 Eigenvalues --- 0.31926 0.32771 0.33990 0.35270 0.35271 Eigenvalues --- 0.35974 0.36065 0.37671 0.38793 0.39184 Eigenvalues --- 0.41554 0.41582 0.43838 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56502 0.55969 0.17423 -0.17349 -0.15384 D76 R18 D29 D1 D35 1 0.15267 -0.12310 -0.11847 0.11658 0.11484 RFO step: Lambda0=7.918988659D-10 Lambda=-1.12863391D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045136 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 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 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34769 0.00000 0.00000 0.00026 0.00026 4.34795 R7 2.61303 0.00000 0.00000 0.00002 0.00002 2.61305 R8 2.86222 0.00000 0.00000 0.00000 0.00000 2.86223 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R10 4.34935 0.00000 0.00000 -0.00058 -0.00058 4.34877 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07555 0.00000 0.00000 0.00000 0.00000 2.07554 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R17 2.04353 0.00000 0.00000 0.00003 0.00003 2.04355 R18 2.61421 0.00000 0.00000 0.00004 0.00004 2.61425 R19 2.63204 -0.00002 0.00000 0.00002 0.00002 2.63206 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63217 -0.00002 0.00000 0.00004 0.00004 2.63221 R22 2.68433 0.00003 0.00000 0.00021 0.00021 2.68454 R23 2.68455 -0.00003 0.00000 -0.00030 -0.00030 2.68424 R24 2.08723 0.00000 0.00000 0.00002 0.00002 2.08725 R25 2.06658 0.00000 0.00000 -0.00003 -0.00003 2.06654 A1 2.06887 0.00000 0.00000 0.00002 0.00002 2.06889 A2 2.09674 0.00000 0.00000 -0.00001 -0.00001 2.09673 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 2.10578 0.00000 0.00000 0.00010 0.00010 2.10588 A5 2.07697 0.00000 0.00000 0.00001 0.00001 2.07698 A6 1.69884 0.00000 0.00000 -0.00020 -0.00020 1.69865 A7 2.02373 0.00000 0.00000 0.00000 0.00000 2.02373 A8 1.64430 0.00000 0.00000 -0.00008 -0.00008 1.64423 A9 1.73606 0.00000 0.00000 0.00001 0.00001 1.73607 A10 2.10629 0.00000 0.00000 -0.00002 -0.00002 2.10627 A11 2.07699 0.00000 0.00000 -0.00007 -0.00007 2.07692 A12 1.69836 0.00000 0.00000 -0.00006 -0.00006 1.69831 A13 2.02365 0.00000 0.00000 -0.00002 -0.00002 2.02363 A14 1.64343 0.00000 0.00000 0.00022 0.00022 1.64365 A15 1.73635 0.00000 0.00000 0.00010 0.00010 1.73645 A16 2.06900 0.00000 0.00000 -0.00002 -0.00002 2.06898 A17 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A18 2.09662 0.00000 0.00000 0.00001 0.00001 2.09663 A19 1.92285 0.00000 0.00000 -0.00004 -0.00004 1.92281 A20 1.88582 0.00000 0.00000 0.00004 0.00004 1.88586 A21 1.96919 0.00000 0.00000 0.00001 0.00001 1.96920 A22 1.83832 0.00000 0.00000 -0.00002 -0.00002 1.83830 A23 1.93665 0.00000 0.00000 -0.00001 -0.00001 1.93665 A24 1.90559 0.00000 0.00000 0.00003 0.00003 1.90561 A25 1.96917 0.00000 0.00000 -0.00002 -0.00002 1.96916 A26 1.92267 0.00000 0.00000 0.00000 0.00000 1.92266 A27 1.88609 0.00000 0.00000 -0.00001 -0.00001 1.88608 A28 1.93670 0.00000 0.00000 -0.00001 -0.00001 1.93668 A29 1.90561 0.00000 0.00000 0.00003 0.00003 1.90564 A30 1.83818 0.00000 0.00000 0.00002 0.00002 1.83819 A31 1.54545 0.00001 0.00000 0.00038 0.00038 1.54583 A32 1.86817 0.00000 0.00000 0.00011 0.00011 1.86828 A33 1.78541 -0.00001 0.00000 -0.00038 -0.00038 1.78503 A34 2.22110 -0.00001 0.00000 -0.00020 -0.00020 2.22090 A35 2.03257 0.00000 0.00000 0.00013 0.00013 2.03270 A36 1.90158 0.00001 0.00000 -0.00002 -0.00002 1.90157 A37 1.86859 0.00000 0.00000 -0.00010 -0.00010 1.86848 A38 1.54635 0.00000 0.00000 -0.00008 -0.00008 1.54627 A39 1.78481 -0.00001 0.00000 -0.00024 -0.00024 1.78457 A40 2.22072 0.00000 0.00000 0.00017 0.00017 2.22089 A41 1.90162 0.00000 0.00000 -0.00009 -0.00009 1.90153 A42 2.03246 0.00000 0.00000 0.00016 0.00016 2.03262 A43 1.84748 -0.00002 0.00000 -0.00035 -0.00035 1.84714 A44 1.84739 0.00000 0.00000 -0.00016 -0.00016 1.84723 A45 1.87267 0.00001 0.00000 -0.00009 -0.00009 1.87259 A46 1.91789 0.00001 0.00000 0.00007 0.00007 1.91796 A47 1.91227 -0.00001 0.00000 -0.00017 -0.00017 1.91211 A48 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A49 1.91218 0.00000 0.00000 0.00012 0.00012 1.91230 A50 1.92999 0.00000 0.00000 0.00007 0.00007 1.93006 D1 -0.58139 0.00000 0.00000 0.00027 0.00027 -0.58112 D2 2.98739 0.00000 0.00000 -0.00003 -0.00003 2.98736 D3 1.15251 0.00000 0.00000 0.00007 0.00007 1.15258 D4 2.80979 0.00000 0.00000 0.00015 0.00015 2.80994 D5 0.09538 0.00000 0.00000 -0.00014 -0.00014 0.09524 D6 -1.73950 0.00000 0.00000 -0.00004 -0.00004 -1.73954 D7 -0.00026 0.00000 0.00000 -0.00015 -0.00015 -0.00041 D8 -2.89327 0.00000 0.00000 -0.00003 -0.00003 -2.89330 D9 2.89270 0.00000 0.00000 -0.00004 -0.00004 2.89266 D10 -0.00031 0.00000 0.00000 0.00008 0.00008 -0.00022 D11 2.72726 0.00000 0.00000 -0.00040 -0.00040 2.72686 D12 -1.55619 0.00000 0.00000 -0.00043 -0.00043 -1.55662 D13 0.55223 0.00000 0.00000 -0.00036 -0.00036 0.55187 D14 -0.82912 0.00000 0.00000 -0.00011 -0.00011 -0.82923 D15 1.17061 0.00000 0.00000 -0.00013 -0.00013 1.17048 D16 -3.00415 0.00000 0.00000 -0.00007 -0.00007 -3.00422 D17 0.96277 0.00000 0.00000 -0.00014 -0.00014 0.96264 D18 2.96251 0.00000 0.00000 -0.00017 -0.00017 2.96234 D19 -1.21225 0.00000 0.00000 -0.00010 -0.00010 -1.21236 D20 -0.99573 0.00000 0.00000 0.00003 0.00003 -0.99570 D21 3.04067 0.00000 0.00000 -0.00010 -0.00010 3.04057 D22 1.00237 0.00000 0.00000 -0.00022 -0.00022 1.00215 D23 1.12768 0.00000 0.00000 0.00008 0.00008 1.12775 D24 -1.11911 0.00000 0.00000 -0.00005 -0.00005 -1.11916 D25 3.12577 0.00000 0.00000 -0.00017 -0.00017 3.12560 D26 -3.10994 0.00000 0.00000 0.00006 0.00006 -3.10988 D27 0.92646 0.00000 0.00000 -0.00006 -0.00006 0.92640 D28 -1.11184 0.00000 0.00000 -0.00018 -0.00018 -1.11203 D29 0.58063 0.00000 0.00000 0.00014 0.00014 0.58076 D30 -2.81049 0.00000 0.00000 0.00001 0.00001 -2.81048 D31 -2.98698 0.00000 0.00000 -0.00014 -0.00014 -2.98712 D32 -0.09491 0.00000 0.00000 -0.00027 -0.00027 -0.09518 D33 -1.15205 0.00000 0.00000 -0.00008 -0.00008 -1.15213 D34 1.74002 0.00000 0.00000 -0.00021 -0.00021 1.73982 D35 -0.54881 0.00000 0.00000 -0.00024 -0.00024 -0.54905 D36 -2.72374 0.00000 0.00000 -0.00021 -0.00021 -2.72395 D37 1.55983 0.00000 0.00000 -0.00023 -0.00023 1.55960 D38 3.00641 0.00000 0.00000 0.00004 0.00004 3.00645 D39 0.83148 0.00000 0.00000 0.00007 0.00007 0.83155 D40 -1.16814 0.00000 0.00000 0.00006 0.00006 -1.16808 D41 1.21466 0.00000 0.00000 -0.00018 -0.00018 1.21449 D42 -0.96027 0.00000 0.00000 -0.00015 -0.00015 -0.96041 D43 -2.95988 0.00000 0.00000 -0.00016 -0.00016 -2.96004 D44 -3.03923 0.00000 0.00000 0.00009 0.00009 -3.03914 D45 0.99719 0.00000 0.00000 0.00014 0.00014 0.99733 D46 -1.00097 0.00000 0.00000 0.00028 0.00028 -1.00069 D47 1.12028 0.00000 0.00000 0.00007 0.00007 1.12036 D48 -1.12648 0.00000 0.00000 0.00012 0.00012 -1.12636 D49 -3.12464 0.00000 0.00000 0.00026 0.00026 -3.12438 D50 -0.92505 0.00000 0.00000 0.00002 0.00002 -0.92502 D51 3.11137 0.00000 0.00000 0.00007 0.00007 3.11144 D52 1.11321 0.00000 0.00000 0.00021 0.00021 1.11342 D53 -0.00220 0.00000 0.00000 0.00033 0.00033 -0.00187 D54 2.16504 0.00000 0.00000 0.00031 0.00031 2.16535 D55 -2.09967 0.00000 0.00000 0.00034 0.00034 -2.09933 D56 -2.16967 0.00000 0.00000 0.00039 0.00039 -2.16928 D57 -0.00243 0.00000 0.00000 0.00037 0.00037 -0.00206 D58 2.01605 0.00000 0.00000 0.00039 0.00039 2.01645 D59 2.09491 0.00000 0.00000 0.00040 0.00040 2.09531 D60 -2.02103 0.00000 0.00000 0.00038 0.00038 -2.02065 D61 -0.00256 0.00000 0.00000 0.00041 0.00041 -0.00215 D62 -0.00086 0.00000 0.00000 -0.00009 -0.00009 -0.00095 D63 1.77249 0.00000 0.00000 -0.00021 -0.00021 1.77228 D64 -1.91890 0.00001 0.00000 0.00028 0.00028 -1.91862 D65 -1.77283 -0.00001 0.00000 -0.00059 -0.00059 -1.77342 D66 0.00052 0.00000 0.00000 -0.00071 -0.00071 -0.00020 D67 2.59232 0.00000 0.00000 -0.00023 -0.00023 2.59209 D68 1.91766 -0.00001 0.00000 -0.00048 -0.00048 1.91718 D69 -2.59219 -0.00001 0.00000 -0.00060 -0.00060 -2.59278 D70 -0.00039 0.00000 0.00000 -0.00011 -0.00011 -0.00050 D71 2.15997 0.00000 0.00000 0.00119 0.00119 2.16116 D72 -2.47283 0.00000 0.00000 0.00147 0.00147 -2.47136 D73 0.18645 0.00000 0.00000 0.00125 0.00125 0.18770 D74 -2.15955 0.00000 0.00000 -0.00086 -0.00086 -2.16041 D75 -0.18582 0.00000 0.00000 -0.00112 -0.00112 -0.18694 D76 2.47256 0.00000 0.00000 -0.00068 -0.00068 2.47188 D77 -0.29987 -0.00001 0.00000 -0.00196 -0.00196 -0.30183 D78 1.78483 0.00000 0.00000 -0.00199 -0.00199 1.78284 D79 -2.37452 -0.00001 0.00000 -0.00196 -0.00196 -2.37648 D80 0.29963 0.00001 0.00000 0.00191 0.00191 0.30154 D81 -1.78503 -0.00001 0.00000 0.00189 0.00189 -1.78314 D82 2.37433 0.00000 0.00000 0.00173 0.00173 2.37606 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002814 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-5.603884D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784864 0.705698 1.529038 2 6 0 1.107354 1.366362 0.357895 3 6 0 1.108349 -1.366426 0.358130 4 6 0 0.785635 -0.705741 1.529195 5 1 0 0.317699 1.245167 2.349079 6 1 0 0.319237 -1.245516 2.349471 7 6 0 2.115815 0.779061 -0.607609 8 1 0 1.945692 1.172638 -1.618768 9 1 0 3.112922 1.139631 -0.319573 10 6 0 2.115360 -0.778600 -0.608554 11 1 0 1.942925 -1.170895 -1.619840 12 1 0 3.112861 -1.140126 -0.323102 13 1 0 0.971392 -2.445440 0.305801 14 1 0 0.969496 2.445238 0.305186 15 6 0 -0.716797 -0.692220 -0.870742 16 1 0 -0.389109 -1.347316 -1.666293 17 6 0 -0.716480 0.691181 -0.871577 18 1 0 -0.388331 1.345155 -1.667864 19 8 0 -1.780498 -1.143860 -0.093226 20 8 0 -1.780434 1.144218 -0.095082 21 6 0 -2.578761 0.000518 0.173758 22 1 0 -3.467535 0.000049 -0.482033 23 1 0 -2.877211 0.001280 1.225813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401950 2.732788 0.000000 4 C 1.411439 2.401886 1.382766 0.000000 5 H 1.087078 2.145473 3.377784 2.167307 0.000000 6 H 2.167292 3.377782 2.145404 1.087077 2.490684 7 C 2.518347 1.514633 2.559443 2.922318 3.491772 8 H 3.387364 2.155814 3.325073 3.844959 4.289455 9 H 3.004249 2.129007 3.279926 3.498515 3.866020 10 C 2.922782 2.559484 1.514625 2.518620 4.009340 11 H 3.844234 3.323746 2.155716 3.387050 4.922502 12 H 3.501008 3.281508 2.129168 3.005940 4.543468 13 H 3.385376 3.814582 1.088929 2.134888 4.268826 14 H 2.134925 1.088925 3.814560 3.385362 2.458151 15 C 3.157230 3.012446 2.301269 2.831462 3.897550 16 H 3.975326 3.701457 2.518141 3.464503 4.831538 17 C 2.831465 2.300835 3.012628 3.157760 3.427689 18 H 3.464891 2.518178 3.700996 3.975620 4.079743 19 O 3.554389 3.852844 2.932353 3.067447 4.009331 20 O 3.067706 2.931528 3.854063 3.556028 3.222775 21 C 3.694325 3.935337 3.936662 3.695290 3.830229 22 H 4.756599 4.847875 4.848901 4.757376 4.888098 23 H 3.741516 4.300406 4.302114 3.742774 3.607830 6 7 8 9 10 6 H 0.000000 7 C 4.008855 0.000000 8 H 4.923388 1.098312 0.000000 9 H 4.540638 1.098726 1.746832 0.000000 10 C 3.491988 1.557661 2.203781 2.181341 0.000000 11 H 4.289214 2.203822 2.343535 2.897951 1.098330 12 H 3.867569 2.181358 2.896534 2.279760 1.098722 13 H 2.457989 3.541387 4.212329 4.222556 2.218798 14 H 4.268912 2.218871 2.504809 2.586350 3.541335 15 C 3.427721 3.202748 3.335579 4.280912 2.845579 16 H 4.079029 3.452091 3.435654 4.501420 2.777520 17 C 3.898546 2.845926 2.806645 3.894886 3.201368 18 H 4.832309 2.777652 2.340905 3.757512 3.449774 19 O 3.222730 4.375324 4.645205 5.404731 3.946731 20 O 4.011894 3.946743 4.025723 4.898505 4.374711 21 C 3.832065 4.822417 5.005766 5.825479 4.822221 22 H 4.889631 5.638831 5.654215 6.680378 5.638352 23 H 3.610317 5.375564 5.720499 6.290131 5.375768 11 12 13 14 15 11 H 0.000000 12 H 1.746776 0.000000 13 H 2.505281 2.585586 0.000000 14 H 4.210666 4.224168 4.890678 0.000000 15 C 2.804353 3.894459 2.703334 3.751004 0.000000 16 H 2.339159 3.756445 2.635526 4.485086 1.081403 17 C 3.331615 4.279995 3.751470 2.702591 1.383401 18 H 3.430389 4.499261 4.484730 2.635679 2.212281 19 O 4.024320 4.898756 3.070217 4.539032 1.392827 20 O 4.641986 5.405049 4.540804 3.068384 2.259530 21 C 5.003483 5.826019 4.313204 4.310923 2.244499 22 H 5.651441 6.680334 5.128857 5.126977 2.863021 23 H 5.718867 6.291495 4.652376 4.649477 3.089316 16 17 18 19 20 16 H 0.000000 17 C 2.212287 0.000000 18 H 2.692471 1.081404 0.000000 19 O 2.109951 2.259499 3.257729 0.000000 20 O 3.257642 1.392905 2.109969 2.288078 0.000000 21 C 3.161806 2.244512 3.161899 1.420600 1.420440 22 H 3.562944 2.863164 3.563284 2.075040 2.074888 23 H 4.046435 3.089299 4.046466 2.062520 2.062520 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093568 1.806992 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 -0.813165 -0.704847 1.467119 2 6 0 -1.102200 -1.366281 0.287706 3 6 0 -1.103501 1.366506 0.286201 4 6 0 -0.814095 0.706592 1.466370 5 1 0 -0.369413 -1.243746 2.300432 6 1 0 -0.371234 1.246937 2.299220 7 6 0 -2.082905 -0.779710 -0.706409 8 1 0 -1.884098 -1.173896 -1.712084 9 1 0 -3.087749 -1.140228 -0.446574 10 6 0 -2.082595 0.777949 -0.708316 11 1 0 -1.881558 1.169636 -1.714544 12 1 0 -3.087837 1.139527 -0.451528 13 1 0 -0.965231 2.445504 0.237106 14 1 0 -0.962783 -2.445173 0.239608 15 6 0 0.755874 0.691766 -0.889931 16 1 0 0.450835 1.346325 -1.694876 17 6 0 0.755733 -0.691635 -0.889909 18 1 0 0.450397 -1.346146 -1.694782 19 8 0 1.797021 1.144025 -0.082811 20 8 0 1.797261 -1.144053 -0.083234 21 6 0 2.587507 -0.000084 0.207448 22 1 0 3.494542 0.000089 -0.422844 23 1 0 2.855966 -0.000152 1.267552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534394 0.9990665 0.9274389 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 649.1475872442 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000029 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586505 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000002003 -0.000001558 0.000000795 2 6 0.000000409 0.000000916 -0.000002477 3 6 0.000003220 -0.000001528 0.000004303 4 6 -0.000000396 0.000000616 -0.000001865 5 1 0.000001466 -0.000000545 -0.000000251 6 1 0.000001397 -0.000000459 0.000000126 7 6 0.000000153 0.000000380 -0.000001006 8 1 -0.000003297 -0.000001012 -0.000001177 9 1 0.000000205 0.000000982 -0.000004174 10 6 -0.000001443 0.000000861 -0.000002299 11 1 0.000001667 -0.000000864 -0.000000888 12 1 -0.000000461 0.000001299 0.000001317 13 1 -0.000002385 0.000000320 -0.000002090 14 1 0.000002501 0.000000365 0.000001590 15 6 0.000005133 0.000001557 -0.000008264 16 1 0.000004358 -0.000002397 0.000003673 17 6 -0.000012131 -0.000007475 0.000011043 18 1 -0.000005917 -0.000001455 -0.000001803 19 8 -0.000024874 0.000029562 -0.000002068 20 8 0.000024296 0.000030669 0.000000065 21 6 0.000004430 -0.000047821 0.000002127 22 1 -0.000001411 -0.000006883 0.000002050 23 1 0.000001076 0.000004470 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047821 RMS 0.000009354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030828 RMS 0.000003819 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00084 0.00159 0.00361 0.00497 Eigenvalues --- 0.01345 0.01447 0.01499 0.01611 0.02302 Eigenvalues --- 0.02422 0.02533 0.02799 0.03193 0.03553 Eigenvalues --- 0.03634 0.04080 0.04361 0.04649 0.05148 Eigenvalues --- 0.05191 0.05470 0.06705 0.07202 0.07475 Eigenvalues --- 0.07505 0.07955 0.08525 0.09124 0.09562 Eigenvalues --- 0.09601 0.10287 0.10660 0.10997 0.11807 Eigenvalues --- 0.11868 0.12659 0.14570 0.18602 0.18938 Eigenvalues --- 0.23132 0.25506 0.25824 0.25893 0.28665 Eigenvalues --- 0.29237 0.29886 0.30413 0.31511 0.31909 Eigenvalues --- 0.31919 0.32780 0.33996 0.35270 0.35271 Eigenvalues --- 0.35974 0.36065 0.37715 0.38793 0.39198 Eigenvalues --- 0.41554 0.41587 0.43838 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.56338 0.56134 -0.17442 0.17311 0.15207 D72 R18 D29 D1 D35 1 -0.15127 -0.12275 -0.11790 0.11773 0.11398 RFO step: Lambda0=1.685691656D-10 Lambda=-5.92867694D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058940 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 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 2.66723 0.00000 0.00000 0.00000 0.00000 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34795 0.00000 0.00000 0.00023 0.00023 4.34818 R7 2.61305 0.00000 0.00000 -0.00001 -0.00001 2.61304 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34877 0.00000 0.00000 -0.00020 -0.00020 4.34856 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00001 0.00001 2.94357 R15 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R16 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63206 0.00000 0.00000 0.00010 0.00010 2.63216 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63221 -0.00001 0.00000 -0.00004 -0.00004 2.63217 R22 2.68454 -0.00003 0.00000 -0.00026 -0.00026 2.68429 R23 2.68424 0.00003 0.00000 0.00023 0.00023 2.68447 R24 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R25 2.06654 0.00000 0.00000 -0.00001 -0.00001 2.06654 A1 2.06889 0.00000 0.00000 0.00004 0.00004 2.06892 A2 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 A3 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A4 2.10588 0.00000 0.00000 0.00014 0.00014 2.10602 A5 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A6 1.69865 0.00000 0.00000 -0.00010 -0.00010 1.69855 A7 2.02373 0.00000 0.00000 -0.00004 -0.00004 2.02369 A8 1.64423 0.00000 0.00000 -0.00020 -0.00020 1.64403 A9 1.73607 0.00000 0.00000 0.00015 0.00015 1.73622 A10 2.10627 0.00000 0.00000 -0.00014 -0.00014 2.10613 A11 2.07692 0.00000 0.00000 0.00004 0.00004 2.07696 A12 1.69831 0.00000 0.00000 0.00013 0.00013 1.69843 A13 2.02363 0.00000 0.00000 0.00003 0.00003 2.02366 A14 1.64365 0.00000 0.00000 0.00018 0.00018 1.64382 A15 1.73645 0.00000 0.00000 -0.00015 -0.00015 1.73630 A16 2.06898 0.00000 0.00000 -0.00003 -0.00003 2.06895 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09663 0.00000 0.00000 0.00004 0.00004 2.09667 A19 1.92281 0.00000 0.00000 -0.00005 -0.00005 1.92276 A20 1.88586 0.00000 0.00000 0.00008 0.00008 1.88594 A21 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96917 A22 1.83830 0.00000 0.00000 -0.00004 -0.00004 1.83826 A23 1.93665 0.00000 0.00000 0.00002 0.00002 1.93666 A24 1.90561 0.00000 0.00000 0.00002 0.00002 1.90563 A25 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A26 1.92266 0.00000 0.00000 0.00005 0.00005 1.92271 A27 1.88608 0.00000 0.00000 -0.00009 -0.00009 1.88599 A28 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93668 A29 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A30 1.83819 0.00000 0.00000 0.00003 0.00003 1.83822 A31 1.54583 0.00000 0.00000 0.00008 0.00008 1.54591 A32 1.86828 0.00000 0.00000 0.00006 0.00006 1.86833 A33 1.78503 0.00000 0.00000 -0.00013 -0.00013 1.78490 A34 2.22090 0.00000 0.00000 0.00007 0.00007 2.22097 A35 2.03270 0.00000 0.00000 -0.00002 -0.00002 2.03268 A36 1.90157 0.00000 0.00000 -0.00006 -0.00006 1.90151 A37 1.86848 0.00000 0.00000 -0.00006 -0.00006 1.86843 A38 1.54627 0.00000 0.00000 -0.00013 -0.00013 1.54614 A39 1.78457 0.00000 0.00000 0.00014 0.00014 1.78472 A40 2.22089 0.00000 0.00000 -0.00004 -0.00004 2.22085 A41 1.90153 0.00000 0.00000 0.00003 0.00003 1.90155 A42 2.03262 0.00000 0.00000 0.00005 0.00005 2.03267 A43 1.84714 0.00001 0.00000 0.00002 0.00002 1.84716 A44 1.84723 -0.00001 0.00000 -0.00014 -0.00014 1.84709 A45 1.87259 0.00000 0.00000 -0.00003 -0.00003 1.87256 A46 1.91796 -0.00001 0.00000 -0.00003 -0.00003 1.91792 A47 1.91211 0.00000 0.00000 0.00016 0.00016 1.91227 A48 1.91794 0.00001 0.00000 0.00000 0.00000 1.91794 A49 1.91230 0.00000 0.00000 -0.00012 -0.00012 1.91218 A50 1.93006 0.00000 0.00000 0.00002 0.00002 1.93008 D1 -0.58112 0.00000 0.00000 0.00009 0.00009 -0.58103 D2 2.98736 0.00000 0.00000 -0.00008 -0.00008 2.98728 D3 1.15258 0.00000 0.00000 -0.00018 -0.00018 1.15240 D4 2.80994 0.00000 0.00000 0.00020 0.00020 2.81014 D5 0.09524 0.00000 0.00000 0.00004 0.00004 0.09527 D6 -1.73954 0.00000 0.00000 -0.00007 -0.00007 -1.73961 D7 -0.00041 0.00000 0.00000 0.00035 0.00035 -0.00006 D8 -2.89330 0.00000 0.00000 0.00026 0.00026 -2.89304 D9 2.89266 0.00000 0.00000 0.00023 0.00023 2.89289 D10 -0.00022 0.00000 0.00000 0.00014 0.00014 -0.00008 D11 2.72686 0.00000 0.00000 -0.00104 -0.00104 2.72582 D12 -1.55662 0.00000 0.00000 -0.00107 -0.00107 -1.55769 D13 0.55187 0.00000 0.00000 -0.00101 -0.00101 0.55086 D14 -0.82923 0.00000 0.00000 -0.00088 -0.00088 -0.83011 D15 1.17048 0.00000 0.00000 -0.00091 -0.00091 1.16957 D16 -3.00422 0.00000 0.00000 -0.00085 -0.00085 -3.00506 D17 0.96264 0.00000 0.00000 -0.00083 -0.00083 0.96181 D18 2.96234 0.00000 0.00000 -0.00086 -0.00086 2.96149 D19 -1.21236 0.00000 0.00000 -0.00079 -0.00079 -1.21315 D20 -0.99570 0.00000 0.00000 -0.00062 -0.00062 -0.99633 D21 3.04057 0.00000 0.00000 -0.00052 -0.00052 3.04005 D22 1.00215 0.00000 0.00000 -0.00055 -0.00055 1.00160 D23 1.12775 0.00000 0.00000 -0.00053 -0.00053 1.12722 D24 -1.11916 0.00000 0.00000 -0.00043 -0.00043 -1.11959 D25 3.12560 0.00000 0.00000 -0.00046 -0.00046 3.12514 D26 -3.10988 0.00000 0.00000 -0.00060 -0.00060 -3.11048 D27 0.92640 0.00000 0.00000 -0.00050 -0.00050 0.92590 D28 -1.11203 0.00000 0.00000 -0.00053 -0.00053 -1.11255 D29 0.58076 0.00000 0.00000 0.00009 0.00009 0.58085 D30 -2.81048 0.00000 0.00000 0.00018 0.00018 -2.81030 D31 -2.98712 0.00000 0.00000 -0.00008 -0.00008 -2.98720 D32 -0.09518 0.00000 0.00000 0.00001 0.00001 -0.09517 D33 -1.15213 0.00000 0.00000 -0.00016 -0.00016 -1.15229 D34 1.73982 0.00000 0.00000 -0.00008 -0.00008 1.73974 D35 -0.54905 0.00000 0.00000 -0.00101 -0.00101 -0.55006 D36 -2.72395 0.00000 0.00000 -0.00105 -0.00105 -2.72500 D37 1.55960 0.00000 0.00000 -0.00106 -0.00106 1.55854 D38 3.00645 0.00000 0.00000 -0.00085 -0.00085 3.00560 D39 0.83155 0.00000 0.00000 -0.00089 -0.00089 0.83066 D40 -1.16808 0.00000 0.00000 -0.00090 -0.00091 -1.16898 D41 1.21449 0.00000 0.00000 -0.00078 -0.00078 1.21371 D42 -0.96041 0.00000 0.00000 -0.00082 -0.00082 -0.96123 D43 -2.96004 0.00000 0.00000 -0.00083 -0.00083 -2.96088 D44 -3.03914 0.00000 0.00000 -0.00052 -0.00052 -3.03965 D45 0.99733 0.00000 0.00000 -0.00063 -0.00064 0.99669 D46 -1.00069 0.00000 0.00000 -0.00053 -0.00053 -1.00122 D47 1.12036 0.00000 0.00000 -0.00043 -0.00043 1.11993 D48 -1.12636 0.00000 0.00000 -0.00055 -0.00055 -1.12691 D49 -3.12438 0.00000 0.00000 -0.00044 -0.00044 -3.12483 D50 -0.92502 0.00000 0.00000 -0.00048 -0.00048 -0.92550 D51 3.11144 0.00000 0.00000 -0.00059 -0.00059 3.11085 D52 1.11342 0.00000 0.00000 -0.00049 -0.00049 1.11293 D53 -0.00187 0.00000 0.00000 0.00135 0.00135 -0.00052 D54 2.16535 0.00000 0.00000 0.00143 0.00143 2.16678 D55 -2.09933 0.00000 0.00000 0.00146 0.00146 -2.09787 D56 -2.16928 0.00000 0.00000 0.00143 0.00143 -2.16785 D57 -0.00206 0.00000 0.00000 0.00150 0.00150 -0.00056 D58 2.01645 0.00000 0.00000 0.00153 0.00153 2.01797 D59 2.09531 0.00000 0.00000 0.00145 0.00145 2.09677 D60 -2.02065 0.00000 0.00000 0.00153 0.00153 -2.01913 D61 -0.00215 0.00000 0.00000 0.00156 0.00156 -0.00059 D62 -0.00095 0.00000 0.00000 0.00073 0.00073 -0.00021 D63 1.77228 0.00000 0.00000 0.00049 0.00049 1.77277 D64 -1.91862 0.00000 0.00000 0.00058 0.00058 -1.91804 D65 -1.77342 0.00000 0.00000 0.00054 0.00054 -1.77288 D66 -0.00020 0.00000 0.00000 0.00030 0.00030 0.00011 D67 2.59209 0.00000 0.00000 0.00039 0.00039 2.59248 D68 1.91718 0.00000 0.00000 0.00058 0.00058 1.91776 D69 -2.59278 0.00000 0.00000 0.00034 0.00034 -2.59244 D70 -0.00050 0.00000 0.00000 0.00043 0.00043 -0.00007 D71 2.16116 0.00000 0.00000 -0.00002 -0.00003 2.16114 D72 -2.47136 0.00000 0.00000 -0.00001 -0.00001 -2.47137 D73 0.18770 0.00000 0.00000 0.00000 0.00000 0.18769 D74 -2.16041 0.00000 0.00000 -0.00064 -0.00064 -2.16105 D75 -0.18694 0.00000 0.00000 -0.00063 -0.00063 -0.18757 D76 2.47188 0.00000 0.00000 -0.00058 -0.00058 2.47130 D77 -0.30183 0.00000 0.00000 -0.00039 -0.00039 -0.30222 D78 1.78284 0.00000 0.00000 -0.00042 -0.00042 1.78242 D79 -2.37648 0.00000 0.00000 -0.00031 -0.00031 -2.37679 D80 0.30154 0.00000 0.00000 0.00063 0.00063 0.30217 D81 -1.78314 0.00000 0.00000 0.00069 0.00069 -1.78246 D82 2.37606 0.00000 0.00000 0.00074 0.00074 2.37680 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002775 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-2.955953D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785298 0.705785 1.529118 2 6 0 1.107747 1.366407 0.357939 3 6 0 1.108074 -1.366383 0.358146 4 6 0 0.785508 -0.705656 1.529223 5 1 0 0.318457 1.245393 2.349250 6 1 0 0.318895 -1.245286 2.349472 7 6 0 2.115618 0.778896 -0.608042 8 1 0 1.944568 1.171955 -1.619254 9 1 0 3.112882 1.139853 -0.321041 10 6 0 2.115519 -0.778772 -0.608219 11 1 0 1.943851 -1.171594 -1.619423 12 1 0 3.112905 -1.139925 -0.321890 13 1 0 0.970785 -2.445348 0.305712 14 1 0 0.970213 2.445332 0.305349 15 6 0 -0.716701 -0.691864 -0.870902 16 1 0 -0.388827 -1.346614 -1.666660 17 6 0 -0.716627 0.691535 -0.871131 18 1 0 -0.388735 1.345883 -1.667219 19 8 0 -1.780501 -1.143969 -0.093699 20 8 0 -1.780418 1.144073 -0.094159 21 6 0 -2.578889 0.000074 0.173622 22 1 0 -3.467337 -0.000054 -0.482617 23 1 0 -2.877842 0.000338 1.225529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401924 2.732791 0.000000 4 C 1.411441 2.401914 1.382762 0.000000 5 H 1.087076 2.145447 3.377775 2.167296 0.000000 6 H 2.167300 3.377785 2.145425 1.087077 2.490679 7 C 2.518442 1.514627 2.559471 2.922497 3.491846 8 H 3.387250 2.155777 3.324604 3.844704 4.289365 9 H 3.004854 2.129063 3.280514 3.499436 3.866575 10 C 2.922602 2.559465 1.514626 2.518518 4.009151 11 H 3.844490 3.324226 2.155747 3.387156 4.922814 12 H 3.500089 3.280933 2.129103 3.005326 4.542430 13 H 3.385375 3.814573 1.088927 2.134909 4.268858 14 H 2.134908 1.088926 3.814573 3.385367 2.458083 15 C 3.157455 3.012497 2.301160 2.831505 3.897934 16 H 3.975413 3.701246 2.518123 3.464615 4.831799 17 C 2.831462 2.300957 3.012587 3.157570 3.427682 18 H 3.464772 2.518163 3.701206 3.975537 4.079490 19 O 3.555060 3.853303 2.932149 3.067637 4.010321 20 O 3.067576 2.931778 3.853615 3.555396 3.222698 21 C 3.695017 3.936003 3.936362 3.695250 3.831290 22 H 4.757120 4.848210 4.848517 4.757317 4.889053 23 H 3.742782 4.301602 4.302070 3.743099 3.609603 6 7 8 9 10 6 H 0.000000 7 C 4.009042 0.000000 8 H 4.923073 1.098318 0.000000 9 H 4.541684 1.098724 1.746810 0.000000 10 C 3.491909 1.557668 2.203804 2.181359 0.000000 11 H 4.289294 2.203816 2.343549 2.897450 1.098323 12 H 3.867010 2.181361 2.897059 2.279778 1.098724 13 H 2.458061 3.541376 4.211725 4.223158 2.218820 14 H 4.268878 2.218839 2.504986 2.586053 3.541353 15 C 3.427761 3.202228 3.334097 4.280565 2.845703 16 H 4.079271 3.451190 3.433682 4.500575 2.777498 17 C 3.898187 2.845779 2.805788 3.894705 3.201871 18 H 4.832049 2.777610 2.340268 3.757122 3.450642 19 O 3.222858 4.375124 4.644024 5.404880 3.946780 20 O 4.010920 3.946711 4.025197 4.898559 4.374919 21 C 3.831761 4.822443 5.004934 5.825808 4.822379 22 H 4.889466 5.638429 5.652810 6.680178 5.638303 23 H 3.610257 5.376131 5.720237 6.291196 5.376179 11 12 13 14 15 11 H 0.000000 12 H 1.746792 0.000000 13 H 2.505085 2.585864 0.000000 14 H 4.211279 4.223579 4.890681 0.000000 15 C 2.805167 3.894618 2.703098 3.751166 0.000000 16 H 2.339712 3.756761 2.635529 4.484938 1.081402 17 C 3.333067 4.280330 3.751314 2.702839 1.383399 18 H 3.432337 4.500070 4.484884 2.635631 2.212260 19 O 4.024848 4.898725 3.069641 4.539687 1.392880 20 O 4.643159 5.404915 4.540149 3.069015 2.259533 21 C 5.004298 5.825946 4.312508 4.311933 2.244449 22 H 5.652061 6.680174 5.128143 5.127637 2.862755 23 H 5.719782 6.291562 4.651814 4.651049 3.089450 16 17 18 19 20 16 H 0.000000 17 C 2.212323 0.000000 18 H 2.692497 1.081407 0.000000 19 O 2.109983 2.259492 3.257659 0.000000 20 O 3.257730 1.392885 2.109983 2.288042 0.000000 21 C 3.161737 2.244470 3.161751 1.420464 1.420562 22 H 3.562640 2.862804 3.562670 2.074901 2.074999 23 H 4.046509 3.089432 4.046497 2.062513 2.062534 21 22 23 21 C 0.000000 22 H 1.104531 0.000000 23 H 1.093564 1.807005 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 -0.813650 -0.705529 1.466819 2 6 0 -1.102708 -1.366362 0.287074 3 6 0 -1.103081 1.366428 0.286793 4 6 0 -0.813883 0.705912 1.466671 5 1 0 -0.370272 -1.244985 2.299969 6 1 0 -0.370753 1.245694 2.299742 7 6 0 -2.082757 -0.779040 -0.707235 8 1 0 -1.883061 -1.172272 -1.713114 9 1 0 -3.087761 -1.139966 -0.448600 10 6 0 -2.082676 0.778628 -0.707681 11 1 0 -1.882374 1.171277 -1.713673 12 1 0 -3.087794 1.139811 -0.449848 13 1 0 -0.964375 2.445387 0.238088 14 1 0 -0.963721 -2.445294 0.238598 15 6 0 0.755862 0.691730 -0.889835 16 1 0 0.450703 1.346335 -1.694696 17 6 0 0.755814 -0.691669 -0.889824 18 1 0 0.450666 -1.346162 -1.694785 19 8 0 1.797161 1.143992 -0.082823 20 8 0 1.797125 -1.144050 -0.082884 21 6 0 2.587654 0.000011 0.207258 22 1 0 3.494376 0.000042 -0.423493 23 1 0 2.856623 -0.000063 1.267229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534647 0.9990378 0.9274117 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 649.1450631299 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 0.000013 0.000049 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000002518 -0.000000240 -0.000003173 2 6 0.000003383 0.000001818 0.000004603 3 6 0.000001196 -0.000001653 -0.000000230 4 6 0.000000345 0.000000895 -0.000000474 5 1 0.000001715 0.000000200 0.000000382 6 1 0.000001207 0.000000379 -0.000000121 7 6 -0.000000762 -0.000004199 -0.000002268 8 1 -0.000001725 -0.000000929 -0.000001263 9 1 0.000000361 -0.000000761 -0.000001890 10 6 0.000000608 0.000002318 -0.000002171 11 1 -0.000000171 0.000000537 -0.000001682 12 1 -0.000000005 0.000001183 -0.000000565 13 1 -0.000000352 -0.000000014 0.000000946 14 1 -0.000000139 0.000000061 -0.000000427 15 6 -0.000013370 0.000002872 0.000007279 16 1 -0.000001772 0.000001936 -0.000000430 17 6 -0.000002052 0.000002184 -0.000000586 18 1 0.000001645 0.000001651 0.000002507 19 8 0.000020105 -0.000023983 -0.000001288 20 8 -0.000013130 -0.000020964 -0.000002839 21 6 0.000004507 0.000034934 -0.000002352 22 1 -0.000002959 0.000004977 0.000004243 23 1 0.000003885 -0.000003203 0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034934 RMS 0.000006924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022111 RMS 0.000002976 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00036 0.00237 0.00358 0.00486 Eigenvalues --- 0.01345 0.01445 0.01500 0.01610 0.02299 Eigenvalues --- 0.02427 0.02534 0.02781 0.03187 0.03554 Eigenvalues --- 0.03636 0.04080 0.04360 0.04649 0.05127 Eigenvalues --- 0.05192 0.05468 0.06537 0.07202 0.07467 Eigenvalues --- 0.07505 0.07957 0.08525 0.09104 0.09556 Eigenvalues --- 0.09612 0.10315 0.10660 0.11001 0.11807 Eigenvalues --- 0.11868 0.12660 0.14570 0.18602 0.18921 Eigenvalues --- 0.23119 0.25499 0.25836 0.25893 0.28665 Eigenvalues --- 0.29232 0.29885 0.30413 0.31511 0.31893 Eigenvalues --- 0.31916 0.32791 0.34002 0.35270 0.35271 Eigenvalues --- 0.35974 0.36065 0.37739 0.38793 0.39206 Eigenvalues --- 0.41554 0.41589 0.43838 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.56330 0.56149 -0.17394 0.17345 0.15098 D72 R18 D1 D29 D35 1 -0.15082 -0.12242 0.11823 -0.11767 0.11238 RFO step: Lambda0=1.994538666D-10 Lambda=-2.71818039D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045596 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 2.61306 0.00000 0.00000 -0.00002 -0.00002 2.61304 R2 2.66724 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34818 0.00000 0.00000 0.00061 0.00061 4.34878 R7 2.61304 0.00000 0.00000 0.00003 0.00003 2.61307 R8 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34856 0.00000 0.00000 -0.00061 -0.00061 4.34795 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94356 R15 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63216 -0.00001 0.00000 -0.00001 -0.00001 2.63215 R20 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R21 2.63217 -0.00001 0.00000 -0.00006 -0.00006 2.63211 R22 2.68429 0.00002 0.00000 0.00019 0.00019 2.68447 R23 2.68447 -0.00002 0.00000 -0.00017 -0.00017 2.68431 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A1 2.06892 0.00000 0.00000 0.00003 0.00003 2.06896 A2 2.09669 0.00000 0.00000 -0.00003 -0.00003 2.09666 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A4 2.10602 0.00000 0.00000 0.00013 0.00013 2.10614 A5 2.07695 0.00000 0.00000 0.00002 0.00002 2.07697 A6 1.69855 0.00000 0.00000 -0.00015 -0.00015 1.69840 A7 2.02369 0.00000 0.00000 -0.00002 -0.00002 2.02368 A8 1.64403 0.00000 0.00000 -0.00025 -0.00025 1.64378 A9 1.73622 0.00000 0.00000 0.00009 0.00009 1.73630 A10 2.10613 0.00000 0.00000 -0.00015 -0.00015 2.10599 A11 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07695 A12 1.69843 0.00000 0.00000 0.00019 0.00019 1.69862 A13 2.02366 0.00000 0.00000 0.00003 0.00003 2.02369 A14 1.64382 0.00000 0.00000 0.00024 0.00024 1.64406 A15 1.73630 0.00000 0.00000 -0.00011 -0.00011 1.73619 A16 2.06895 0.00000 0.00000 -0.00004 -0.00004 2.06891 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00003 0.00003 2.09670 A19 1.92276 0.00000 0.00000 -0.00004 -0.00004 1.92272 A20 1.88594 0.00000 0.00000 0.00006 0.00006 1.88600 A21 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A22 1.83826 0.00000 0.00000 -0.00003 -0.00003 1.83822 A23 1.93666 0.00000 0.00000 0.00002 0.00002 1.93668 A24 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.92271 0.00000 0.00000 0.00005 0.00005 1.92277 A27 1.88599 0.00000 0.00000 -0.00006 -0.00006 1.88593 A28 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A29 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A30 1.83822 0.00000 0.00000 0.00004 0.00004 1.83827 A31 1.54591 0.00000 0.00000 0.00025 0.00025 1.54617 A32 1.86833 0.00000 0.00000 0.00014 0.00014 1.86847 A33 1.78490 0.00000 0.00000 -0.00014 -0.00014 1.78476 A34 2.22097 0.00000 0.00000 -0.00016 -0.00016 2.22081 A35 2.03268 0.00000 0.00000 -0.00005 -0.00005 2.03263 A36 1.90151 0.00000 0.00000 0.00005 0.00005 1.90156 A37 1.86843 0.00000 0.00000 -0.00014 -0.00014 1.86829 A38 1.54614 0.00000 0.00000 -0.00030 -0.00030 1.54584 A39 1.78472 0.00000 0.00000 0.00023 0.00023 1.78495 A40 2.22085 0.00000 0.00000 0.00015 0.00015 2.22099 A41 1.90155 0.00000 0.00000 -0.00002 -0.00002 1.90153 A42 2.03267 0.00000 0.00000 0.00001 0.00001 2.03267 A43 1.84716 -0.00001 0.00000 -0.00002 -0.00002 1.84714 A44 1.84709 0.00000 0.00000 0.00012 0.00012 1.84720 A45 1.87256 0.00000 0.00000 0.00003 0.00003 1.87259 A46 1.91792 0.00001 0.00000 0.00004 0.00004 1.91796 A47 1.91227 0.00000 0.00000 -0.00010 -0.00010 1.91216 A48 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A49 1.91218 0.00000 0.00000 0.00006 0.00006 1.91224 A50 1.93008 0.00000 0.00000 -0.00002 -0.00002 1.93006 D1 -0.58103 0.00000 0.00000 0.00021 0.00021 -0.58082 D2 2.98728 0.00000 0.00000 -0.00012 -0.00012 2.98715 D3 1.15240 0.00000 0.00000 -0.00014 -0.00014 1.15226 D4 2.81014 0.00000 0.00000 0.00016 0.00016 2.81030 D5 0.09527 0.00000 0.00000 -0.00018 -0.00018 0.09509 D6 -1.73961 0.00000 0.00000 -0.00020 -0.00020 -1.73980 D7 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D8 -2.89304 0.00000 0.00000 0.00010 0.00010 -2.89293 D9 2.89289 0.00000 0.00000 0.00014 0.00014 2.89303 D10 -0.00008 0.00000 0.00000 0.00016 0.00016 0.00007 D11 2.72582 0.00000 0.00000 -0.00089 -0.00089 2.72493 D12 -1.55769 0.00000 0.00000 -0.00091 -0.00091 -1.55860 D13 0.55086 0.00000 0.00000 -0.00088 -0.00088 0.54998 D14 -0.83011 0.00000 0.00000 -0.00055 -0.00055 -0.83066 D15 1.16957 0.00000 0.00000 -0.00058 -0.00058 1.16899 D16 -3.00506 0.00000 0.00000 -0.00054 -0.00054 -3.00561 D17 0.96181 0.00000 0.00000 -0.00058 -0.00058 0.96122 D18 2.96149 0.00000 0.00000 -0.00061 -0.00061 2.96087 D19 -1.21315 0.00000 0.00000 -0.00058 -0.00058 -1.21373 D20 -0.99633 0.00000 0.00000 -0.00041 -0.00041 -0.99674 D21 3.04005 0.00000 0.00000 -0.00043 -0.00043 3.03962 D22 1.00160 0.00000 0.00000 -0.00039 -0.00039 1.00121 D23 1.12722 0.00000 0.00000 -0.00035 -0.00035 1.12686 D24 -1.11959 0.00000 0.00000 -0.00037 -0.00037 -1.11996 D25 3.12514 0.00000 0.00000 -0.00033 -0.00033 3.12481 D26 -3.11048 0.00000 0.00000 -0.00041 -0.00041 -3.11089 D27 0.92590 0.00000 0.00000 -0.00043 -0.00043 0.92547 D28 -1.11255 0.00000 0.00000 -0.00039 -0.00039 -1.11294 D29 0.58085 0.00000 0.00000 0.00026 0.00026 0.58111 D30 -2.81030 0.00000 0.00000 0.00024 0.00024 -2.81006 D31 -2.98720 0.00000 0.00000 -0.00010 -0.00010 -2.98730 D32 -0.09517 0.00000 0.00000 -0.00012 -0.00012 -0.09528 D33 -1.15229 0.00000 0.00000 -0.00011 -0.00011 -1.15241 D34 1.73974 0.00000 0.00000 -0.00013 -0.00013 1.73960 D35 -0.55006 0.00000 0.00000 -0.00092 -0.00092 -0.55098 D36 -2.72500 0.00000 0.00000 -0.00093 -0.00093 -2.72594 D37 1.55854 0.00000 0.00000 -0.00098 -0.00098 1.55756 D38 3.00560 0.00000 0.00000 -0.00057 -0.00057 3.00504 D39 0.83066 0.00000 0.00000 -0.00058 -0.00058 0.83008 D40 -1.16898 0.00000 0.00000 -0.00062 -0.00062 -1.16961 D41 1.21371 0.00000 0.00000 -0.00057 -0.00057 1.21314 D42 -0.96123 0.00000 0.00000 -0.00059 -0.00059 -0.96182 D43 -2.96088 0.00000 0.00000 -0.00063 -0.00063 -2.96151 D44 -3.03965 0.00000 0.00000 -0.00048 -0.00048 -3.04013 D45 0.99669 0.00000 0.00000 -0.00043 -0.00043 0.99627 D46 -1.00122 0.00000 0.00000 -0.00048 -0.00048 -1.00170 D47 1.11993 0.00000 0.00000 -0.00040 -0.00040 1.11952 D48 -1.12691 0.00000 0.00000 -0.00036 -0.00036 -1.12727 D49 -3.12483 0.00000 0.00000 -0.00041 -0.00041 -3.12524 D50 -0.92550 0.00000 0.00000 -0.00047 -0.00047 -0.92597 D51 3.11085 0.00000 0.00000 -0.00042 -0.00042 3.11042 D52 1.11293 0.00000 0.00000 -0.00048 -0.00048 1.11246 D53 -0.00052 0.00000 0.00000 0.00114 0.00114 0.00063 D54 2.16678 0.00000 0.00000 0.00120 0.00120 2.16797 D55 -2.09787 0.00000 0.00000 0.00123 0.00123 -2.09664 D56 -2.16785 0.00000 0.00000 0.00118 0.00118 -2.16667 D57 -0.00056 0.00000 0.00000 0.00124 0.00124 0.00068 D58 2.01797 0.00000 0.00000 0.00127 0.00127 2.01925 D59 2.09677 0.00000 0.00000 0.00122 0.00122 2.09799 D60 -2.01913 0.00000 0.00000 0.00127 0.00127 -2.01785 D61 -0.00059 0.00000 0.00000 0.00131 0.00131 0.00072 D62 -0.00021 0.00000 0.00000 0.00049 0.00049 0.00027 D63 1.77277 0.00000 0.00000 0.00004 0.00004 1.77281 D64 -1.91804 0.00000 0.00000 0.00030 0.00030 -1.91774 D65 -1.77288 0.00000 0.00000 0.00011 0.00011 -1.77277 D66 0.00011 0.00000 0.00000 -0.00034 -0.00034 -0.00023 D67 2.59248 0.00000 0.00000 -0.00008 -0.00008 2.59240 D68 1.91776 0.00000 0.00000 0.00042 0.00042 1.91818 D69 -2.59244 0.00000 0.00000 -0.00003 -0.00003 -2.59247 D70 -0.00007 0.00000 0.00000 0.00023 0.00023 0.00016 D71 2.16114 0.00000 0.00000 -0.00036 -0.00036 2.16078 D72 -2.47137 0.00000 0.00000 -0.00016 -0.00016 -2.47152 D73 0.18769 0.00000 0.00000 -0.00047 -0.00047 0.18722 D74 -2.16105 0.00000 0.00000 0.00013 0.00013 -2.16092 D75 -0.18757 0.00000 0.00000 0.00008 0.00008 -0.18749 D76 2.47130 0.00000 0.00000 0.00035 0.00035 2.47165 D77 -0.30222 0.00000 0.00000 0.00052 0.00052 -0.30170 D78 1.78242 0.00000 0.00000 0.00056 0.00056 1.78298 D79 -2.37679 0.00000 0.00000 0.00049 0.00049 -2.37630 D80 0.30217 0.00000 0.00000 -0.00037 -0.00037 0.30180 D81 -1.78246 -0.00001 0.00000 -0.00043 -0.00043 -1.78289 D82 2.37680 0.00000 0.00000 -0.00044 -0.00044 2.37636 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002157 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-1.349077D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785449 0.705878 1.529138 2 6 0 1.108066 1.366493 0.358013 3 6 0 1.107666 -1.366295 0.358051 4 6 0 0.785219 -0.705561 1.529175 5 1 0 0.318838 1.245598 2.349331 6 1 0 0.318372 -1.245085 2.349360 7 6 0 2.115507 0.778772 -0.608288 8 1 0 1.943828 1.171464 -1.619541 9 1 0 3.112897 1.139963 -0.322018 10 6 0 2.115629 -0.778892 -0.607909 11 1 0 1.944693 -1.172081 -1.619090 12 1 0 3.112867 -1.139790 -0.320748 13 1 0 0.970136 -2.445226 0.305569 14 1 0 0.970755 2.445449 0.305453 15 6 0 -0.716553 -0.691654 -0.871151 16 1 0 -0.388580 -1.346027 -1.667185 17 6 0 -0.716748 0.691746 -0.871070 18 1 0 -0.388825 1.346456 -1.666837 19 8 0 -1.780414 -1.144210 -0.094303 20 8 0 -1.780603 1.143866 -0.094001 21 6 0 -2.578830 -0.000218 0.173673 22 1 0 -3.467539 -0.000174 -0.482212 23 1 0 -2.877390 -0.000415 1.225693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382761 0.000000 3 C 2.401909 2.732788 0.000000 4 C 1.411438 2.401928 1.382778 0.000000 5 H 1.087078 2.145423 3.377785 2.167299 0.000000 6 H 2.167298 3.377783 2.145458 1.087077 2.490683 7 C 2.518523 1.514626 2.559466 2.922612 3.491913 8 H 3.387151 2.155750 3.324193 3.844478 4.289293 9 H 3.005366 2.129108 3.280972 3.500137 3.867043 10 C 2.922480 2.559466 1.514632 2.518432 4.009026 11 H 3.844726 3.324641 2.155787 3.387270 4.923102 12 H 3.499350 3.280457 2.129062 3.004783 4.541586 13 H 3.385363 3.814574 1.088927 2.134910 4.268880 14 H 2.134912 1.088927 3.814564 3.385377 2.458063 15 C 3.157608 3.012648 2.300837 2.831444 3.898266 16 H 3.975568 3.701236 2.518084 3.464783 4.832118 17 C 2.831571 2.301278 3.012434 3.157459 3.427853 18 H 3.464609 2.518155 3.701172 3.975380 4.079284 19 O 3.555564 3.853769 2.931715 3.067665 4.011158 20 O 3.067741 2.932284 3.853227 3.555070 3.223022 21 C 3.695163 3.936380 3.935786 3.694823 3.831713 22 H 4.757304 4.848703 4.848178 4.757015 4.889399 23 H 3.742635 4.301764 4.301059 3.742197 3.609845 6 7 8 9 10 6 H 0.000000 7 C 4.009161 0.000000 8 H 4.922803 1.098324 0.000000 9 H 4.542475 1.098724 1.746792 0.000000 10 C 3.491835 1.557664 2.203816 2.181349 0.000000 11 H 4.289388 2.203798 2.343545 2.897006 1.098318 12 H 3.866493 2.181350 2.897484 2.279754 1.098723 13 H 2.458092 3.541352 4.211243 4.223609 2.218843 14 H 4.268864 2.218827 2.505097 2.585881 3.541376 15 C 3.427688 3.201845 3.333005 4.280310 2.845726 16 H 4.079536 3.450578 3.432223 4.499996 2.777548 17 C 3.897943 2.845751 2.805174 3.894681 3.202248 18 H 4.831775 2.777494 2.339685 3.756758 3.451191 19 O 3.222820 4.374956 4.643132 5.404978 3.946695 20 O 4.010336 3.946829 4.024850 4.898810 4.375125 21 C 3.831069 4.822353 5.004287 5.825931 4.822359 22 H 4.888837 5.638533 5.652357 6.680397 5.638614 23 H 3.608979 5.375839 5.719511 6.291217 5.375720 11 12 13 14 15 11 H 0.000000 12 H 1.746815 0.000000 13 H 2.504989 2.586065 0.000000 14 H 4.211762 4.223116 4.890675 0.000000 15 C 2.805789 3.894641 2.702703 3.751375 0.000000 16 H 2.340242 3.757068 2.635546 4.484906 1.081407 17 C 3.334165 4.280576 3.751086 2.703211 1.383399 18 H 3.433746 4.500580 4.484864 2.635559 2.212332 19 O 4.025192 4.898520 3.068886 4.540307 1.392875 20 O 4.644065 5.404864 4.539581 3.069797 2.259490 21 C 5.004950 5.825676 4.311684 4.312564 2.244508 22 H 5.653151 6.680310 5.127556 5.128347 2.863100 23 H 5.719972 6.290695 4.650504 4.651593 3.089302 16 17 18 19 20 16 H 0.000000 17 C 2.212241 0.000000 18 H 2.692483 1.081399 0.000000 19 O 2.109950 2.259532 3.257729 0.000000 20 O 3.257638 1.392852 2.109953 2.288076 0.000000 21 C 3.161828 2.244471 3.161824 1.420562 1.420473 22 H 3.563070 2.863007 3.563036 2.075014 2.074919 23 H 4.046430 3.089317 4.046449 2.062527 2.062502 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093566 1.806991 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 -0.813935 -0.706054 1.466619 2 6 0 -1.103202 -1.366450 0.286691 3 6 0 -1.102551 1.366338 0.287186 4 6 0 -0.813576 0.705384 1.466893 5 1 0 -0.370871 -1.245951 2.299653 6 1 0 -0.370177 1.244732 2.300101 7 6 0 -2.082721 -0.778476 -0.707754 8 1 0 -1.882409 -1.171023 -1.713784 9 1 0 -3.087876 -1.139617 -0.450002 10 6 0 -2.082710 0.779188 -0.707125 11 1 0 -1.883070 1.172522 -1.712975 12 1 0 -3.087673 1.140136 -0.448361 13 1 0 -0.963485 2.445264 0.238809 14 1 0 -0.964552 -2.445411 0.237879 15 6 0 0.755801 0.691716 -0.889788 16 1 0 0.450643 1.346249 -1.694715 17 6 0 0.755866 -0.691683 -0.889928 18 1 0 0.450630 -1.346233 -1.694799 19 8 0 1.797198 1.144045 -0.082947 20 8 0 1.797166 -1.144031 -0.083013 21 6 0 2.587570 -0.000067 0.207424 22 1 0 3.494559 -0.000092 -0.422940 23 1 0 2.856113 -0.000068 1.267504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534337 0.9990394 0.9274169 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 649.1445487626 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000001 0.000047 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586534 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 0.000001024 0.000000171 -0.000000492 2 6 -0.000001412 0.000000116 -0.000001035 3 6 0.000004669 -0.000001448 0.000004556 4 6 -0.000002180 -0.000000452 -0.000002496 5 1 0.000000965 -0.000000359 -0.000000373 6 1 0.000000886 -0.000000043 -0.000000252 7 6 0.000000500 -0.000000319 -0.000001576 8 1 -0.000000283 -0.000000311 -0.000001303 9 1 -0.000000521 -0.000000181 -0.000000884 10 6 -0.000001324 0.000002068 -0.000001829 11 1 -0.000001806 0.000000476 -0.000000904 12 1 0.000000009 -0.000000009 -0.000002257 13 1 0.000000196 -0.000000057 -0.000000520 14 1 0.000000773 0.000000129 0.000001268 15 6 0.000001369 -0.000000817 -0.000007444 16 1 0.000001229 -0.000001344 0.000001628 17 6 -0.000003026 -0.000004102 0.000004076 18 1 -0.000002560 -0.000002084 -0.000001534 19 8 -0.000014544 0.000021591 0.000000780 20 8 0.000014806 0.000022480 0.000000807 21 6 0.000000503 -0.000033484 0.000004585 22 1 0.000000205 -0.000005003 0.000002379 23 1 0.000000523 0.000002984 0.000002821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033484 RMS 0.000006374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021370 RMS 0.000002696 Search for a saddle point. Step number 16 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 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00030 0.00234 0.00357 0.00479 Eigenvalues --- 0.01345 0.01442 0.01499 0.01608 0.02295 Eigenvalues --- 0.02432 0.02536 0.02759 0.03183 0.03555 Eigenvalues --- 0.03638 0.04080 0.04359 0.04650 0.05095 Eigenvalues --- 0.05192 0.05464 0.06341 0.07203 0.07460 Eigenvalues --- 0.07505 0.07956 0.08525 0.09080 0.09552 Eigenvalues --- 0.09622 0.10309 0.10659 0.11007 0.11807 Eigenvalues --- 0.11868 0.12662 0.14570 0.18601 0.18902 Eigenvalues --- 0.23104 0.25492 0.25834 0.25893 0.28663 Eigenvalues --- 0.29231 0.29885 0.30413 0.31511 0.31870 Eigenvalues --- 0.31916 0.32793 0.34005 0.35270 0.35271 Eigenvalues --- 0.35974 0.36065 0.37783 0.38793 0.39222 Eigenvalues --- 0.41554 0.41585 0.43837 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56319 0.56125 0.17440 -0.17368 -0.15192 D76 R18 D1 D29 D13 1 0.15115 -0.12216 0.11845 -0.11737 -0.11343 RFO step: Lambda0=1.100167527D-10 Lambda=-1.33214018D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026496 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86223 0.00000 0.00000 0.00001 0.00001 2.86223 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34878 0.00000 0.00000 -0.00040 -0.00040 4.34838 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34795 0.00000 0.00000 0.00037 0.00037 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R15 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63213 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63211 0.00000 0.00000 0.00002 0.00002 2.63213 R22 2.68447 -0.00002 0.00000 -0.00007 -0.00007 2.68440 R23 2.68431 0.00002 0.00000 0.00008 0.00008 2.68439 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A1 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06893 A2 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10614 0.00000 0.00000 -0.00008 -0.00008 2.10607 A5 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07696 A6 1.69840 0.00000 0.00000 0.00010 0.00010 1.69850 A7 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A8 1.64378 0.00000 0.00000 0.00015 0.00015 1.64393 A9 1.73630 0.00000 0.00000 -0.00005 -0.00005 1.73625 A10 2.10599 0.00000 0.00000 0.00008 0.00008 2.10607 A11 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A12 1.69862 0.00000 0.00000 -0.00011 -0.00011 1.69851 A13 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A14 1.64406 0.00000 0.00000 -0.00013 -0.00013 1.64393 A15 1.73619 0.00000 0.00000 0.00006 0.00006 1.73625 A16 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A19 1.92272 0.00000 0.00000 0.00003 0.00003 1.92274 A20 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83822 0.00000 0.00000 0.00002 0.00002 1.83825 A23 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A27 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A28 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83824 A31 1.54617 0.00000 0.00000 -0.00014 -0.00014 1.54603 A32 1.86847 0.00000 0.00000 -0.00008 -0.00008 1.86839 A33 1.78476 0.00000 0.00000 0.00009 0.00009 1.78485 A34 2.22081 0.00000 0.00000 0.00008 0.00008 2.22089 A35 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A36 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A37 1.86829 0.00000 0.00000 0.00009 0.00009 1.86837 A38 1.54584 0.00000 0.00000 0.00018 0.00018 1.54602 A39 1.78495 0.00000 0.00000 -0.00010 -0.00010 1.78484 A40 2.22099 0.00000 0.00000 -0.00009 -0.00009 2.22090 A41 1.90153 0.00000 0.00000 0.00002 0.00002 1.90155 A42 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A43 1.84714 0.00001 0.00000 0.00006 0.00006 1.84720 A44 1.84720 -0.00001 0.00000 0.00000 0.00000 1.84720 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91216 0.00000 0.00000 0.00003 0.00003 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91224 0.00000 0.00000 -0.00003 -0.00003 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.58082 0.00000 0.00000 -0.00014 -0.00014 -0.58096 D2 2.98715 0.00000 0.00000 0.00008 0.00008 2.98723 D3 1.15226 0.00000 0.00000 0.00008 0.00008 1.15234 D4 2.81030 0.00000 0.00000 -0.00012 -0.00012 2.81018 D5 0.09509 0.00000 0.00000 0.00010 0.00010 0.09519 D6 -1.73980 0.00000 0.00000 0.00010 0.00010 -1.73970 D7 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D8 -2.89293 0.00000 0.00000 -0.00006 -0.00006 -2.89300 D9 2.89303 0.00000 0.00000 -0.00007 -0.00007 2.89297 D10 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D11 2.72493 0.00000 0.00000 0.00052 0.00052 2.72546 D12 -1.55860 0.00000 0.00000 0.00055 0.00055 -1.55806 D13 0.54998 0.00000 0.00000 0.00052 0.00052 0.55050 D14 -0.83066 0.00000 0.00000 0.00031 0.00031 -0.83035 D15 1.16899 0.00000 0.00000 0.00033 0.00033 1.16932 D16 -3.00561 0.00000 0.00000 0.00030 0.00030 -3.00530 D17 0.96122 0.00000 0.00000 0.00033 0.00033 0.96156 D18 2.96087 0.00000 0.00000 0.00035 0.00035 2.96123 D19 -1.21373 0.00000 0.00000 0.00033 0.00033 -1.21340 D20 -0.99674 0.00000 0.00000 0.00025 0.00025 -0.99649 D21 3.03962 0.00000 0.00000 0.00026 0.00026 3.03988 D22 1.00121 0.00000 0.00000 0.00026 0.00026 1.00147 D23 1.12686 0.00000 0.00000 0.00021 0.00021 1.12707 D24 -1.11996 0.00000 0.00000 0.00022 0.00022 -1.11974 D25 3.12481 0.00000 0.00000 0.00022 0.00022 3.12503 D26 -3.11089 0.00000 0.00000 0.00025 0.00025 -3.11064 D27 0.92547 0.00000 0.00000 0.00026 0.00026 0.92573 D28 -1.11294 0.00000 0.00000 0.00026 0.00026 -1.11269 D29 0.58111 0.00000 0.00000 -0.00014 -0.00014 0.58097 D30 -2.81006 0.00000 0.00000 -0.00012 -0.00012 -2.81018 D31 -2.98730 0.00000 0.00000 0.00006 0.00006 -2.98724 D32 -0.09528 0.00000 0.00000 0.00008 0.00008 -0.09520 D33 -1.15241 0.00000 0.00000 0.00007 0.00007 -1.15234 D34 1.73960 0.00000 0.00000 0.00009 0.00009 1.73970 D35 -0.55098 0.00000 0.00000 0.00052 0.00052 -0.55046 D36 -2.72594 0.00000 0.00000 0.00053 0.00053 -2.72541 D37 1.55756 0.00000 0.00000 0.00055 0.00055 1.55811 D38 3.00504 0.00000 0.00000 0.00032 0.00032 3.00536 D39 0.83008 0.00000 0.00000 0.00033 0.00033 0.83041 D40 -1.16961 0.00000 0.00000 0.00035 0.00035 -1.16926 D41 1.21314 0.00000 0.00000 0.00032 0.00032 1.21346 D42 -0.96182 0.00000 0.00000 0.00033 0.00033 -0.96149 D43 -2.96151 0.00000 0.00000 0.00035 0.00035 -2.96116 D44 -3.04013 0.00000 0.00000 0.00027 0.00027 -3.03986 D45 0.99627 0.00000 0.00000 0.00025 0.00025 0.99652 D46 -1.00170 0.00000 0.00000 0.00026 0.00026 -1.00145 D47 1.11952 0.00000 0.00000 0.00023 0.00023 1.11975 D48 -1.12727 0.00000 0.00000 0.00022 0.00022 -1.12705 D49 -3.12524 0.00000 0.00000 0.00022 0.00022 -3.12502 D50 -0.92597 0.00000 0.00000 0.00026 0.00026 -0.92571 D51 3.11042 0.00000 0.00000 0.00025 0.00025 3.11067 D52 1.11246 0.00000 0.00000 0.00025 0.00025 1.11270 D53 0.00063 0.00000 0.00000 -0.00066 -0.00066 -0.00003 D54 2.16797 0.00000 0.00000 -0.00069 -0.00069 2.16729 D55 -2.09664 0.00000 0.00000 -0.00071 -0.00071 -2.09735 D56 -2.16667 0.00000 0.00000 -0.00068 -0.00068 -2.16735 D57 0.00068 0.00000 0.00000 -0.00071 -0.00071 -0.00004 D58 2.01925 0.00000 0.00000 -0.00073 -0.00073 2.01851 D59 2.09799 0.00000 0.00000 -0.00071 -0.00071 2.09728 D60 -2.01785 0.00000 0.00000 -0.00073 -0.00073 -2.01859 D61 0.00072 0.00000 0.00000 -0.00076 -0.00076 -0.00004 D62 0.00027 0.00000 0.00000 -0.00029 -0.00029 -0.00002 D63 1.77281 0.00000 0.00000 -0.00001 -0.00001 1.77280 D64 -1.91774 0.00000 0.00000 -0.00022 -0.00022 -1.91797 D65 -1.77277 0.00000 0.00000 -0.00007 -0.00007 -1.77284 D66 -0.00023 0.00000 0.00000 0.00021 0.00021 -0.00002 D67 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 D68 1.91818 0.00000 0.00000 -0.00023 -0.00023 1.91795 D69 -2.59247 0.00000 0.00000 0.00005 0.00005 -2.59242 D70 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D71 2.16078 0.00000 0.00000 -0.00005 -0.00005 2.16073 D72 -2.47152 0.00000 0.00000 -0.00016 -0.00016 -2.47168 D73 0.18722 0.00000 0.00000 0.00001 0.00001 0.18723 D74 -2.16092 0.00000 0.00000 0.00021 0.00021 -2.16071 D75 -0.18749 0.00000 0.00000 0.00026 0.00026 -0.18723 D76 2.47165 0.00000 0.00000 0.00006 0.00006 2.47170 D77 -0.30170 0.00000 0.00000 0.00015 0.00015 -0.30154 D78 1.78298 0.00000 0.00000 0.00017 0.00017 1.78314 D79 -2.37630 0.00000 0.00000 0.00017 0.00017 -2.37614 D80 0.30180 0.00000 0.00000 -0.00026 -0.00026 0.30154 D81 -1.78289 0.00000 0.00000 -0.00026 -0.00026 -1.78314 D82 2.37636 0.00000 0.00000 -0.00023 -0.00023 2.37613 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-6.605707D-09 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(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3013 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -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) 118.5425 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.13 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6732 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0017 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3111 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9481 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1817 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4828 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6643 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0002 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3238 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.949 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1979 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4763 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5399 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.132 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1635 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0599 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8256 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3224 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9635 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.184 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8252 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1664 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.056 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9624 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1841 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3249 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5889 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0554 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2595 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2431 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.461 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9515 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0451 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5701 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2699 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2535 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9499 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4637 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8333 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8369 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2914 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8913 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5589 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8898 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5631 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5843 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2786 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1514 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0196 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0183 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4483 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6834 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0016 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7528 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7586 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0042 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1271 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.3015 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5116 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5932 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9783 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.2087 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0741 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6455 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5414 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.1088 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1577 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3652 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5645 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.1691 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0384 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2409 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0256 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7669 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2951 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0047 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1596 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4594 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0282 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.672 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5688 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1848 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2415 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.176 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5601 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -67.0137 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5076 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.1084 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6821 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1865 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0818 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3933 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.144 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5876 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0628 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0542 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2142 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.739 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.036 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.2158 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1287 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1411 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0387 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6942 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.2058 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6144 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0411 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0157 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5747 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8786 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5722 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0132 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5335 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.9037 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5373 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0094 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.8033 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6079 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.727 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8116 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7426 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.615 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2859 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1571 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1522 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.292 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.152 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 136.1556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785449 0.705878 1.529138 2 6 0 1.108066 1.366493 0.358013 3 6 0 1.107666 -1.366295 0.358051 4 6 0 0.785219 -0.705561 1.529175 5 1 0 0.318838 1.245598 2.349331 6 1 0 0.318372 -1.245085 2.349360 7 6 0 2.115507 0.778772 -0.608288 8 1 0 1.943828 1.171464 -1.619541 9 1 0 3.112897 1.139963 -0.322018 10 6 0 2.115629 -0.778892 -0.607909 11 1 0 1.944693 -1.172081 -1.619090 12 1 0 3.112867 -1.139790 -0.320748 13 1 0 0.970136 -2.445226 0.305569 14 1 0 0.970755 2.445449 0.305453 15 6 0 -0.716553 -0.691654 -0.871151 16 1 0 -0.388580 -1.346027 -1.667185 17 6 0 -0.716748 0.691746 -0.871070 18 1 0 -0.388825 1.346456 -1.666837 19 8 0 -1.780414 -1.144210 -0.094303 20 8 0 -1.780603 1.143866 -0.094001 21 6 0 -2.578830 -0.000218 0.173673 22 1 0 -3.467539 -0.000174 -0.482212 23 1 0 -2.877390 -0.000415 1.225693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382761 0.000000 3 C 2.401909 2.732788 0.000000 4 C 1.411438 2.401928 1.382778 0.000000 5 H 1.087078 2.145423 3.377785 2.167299 0.000000 6 H 2.167298 3.377783 2.145458 1.087077 2.490683 7 C 2.518523 1.514626 2.559466 2.922612 3.491913 8 H 3.387151 2.155750 3.324193 3.844478 4.289293 9 H 3.005366 2.129108 3.280972 3.500137 3.867043 10 C 2.922480 2.559466 1.514632 2.518432 4.009026 11 H 3.844726 3.324641 2.155787 3.387270 4.923102 12 H 3.499350 3.280457 2.129062 3.004783 4.541586 13 H 3.385363 3.814574 1.088927 2.134910 4.268880 14 H 2.134912 1.088927 3.814564 3.385377 2.458063 15 C 3.157608 3.012648 2.300837 2.831444 3.898266 16 H 3.975568 3.701236 2.518084 3.464783 4.832118 17 C 2.831571 2.301278 3.012434 3.157459 3.427853 18 H 3.464609 2.518155 3.701172 3.975380 4.079284 19 O 3.555564 3.853769 2.931715 3.067665 4.011158 20 O 3.067741 2.932284 3.853227 3.555070 3.223022 21 C 3.695163 3.936380 3.935786 3.694823 3.831713 22 H 4.757304 4.848703 4.848178 4.757015 4.889399 23 H 3.742635 4.301764 4.301059 3.742197 3.609845 6 7 8 9 10 6 H 0.000000 7 C 4.009161 0.000000 8 H 4.922803 1.098324 0.000000 9 H 4.542475 1.098724 1.746792 0.000000 10 C 3.491835 1.557664 2.203816 2.181349 0.000000 11 H 4.289388 2.203798 2.343545 2.897006 1.098318 12 H 3.866493 2.181350 2.897484 2.279754 1.098723 13 H 2.458092 3.541352 4.211243 4.223609 2.218843 14 H 4.268864 2.218827 2.505097 2.585881 3.541376 15 C 3.427688 3.201845 3.333005 4.280310 2.845726 16 H 4.079536 3.450578 3.432223 4.499996 2.777548 17 C 3.897943 2.845751 2.805174 3.894681 3.202248 18 H 4.831775 2.777494 2.339685 3.756758 3.451191 19 O 3.222820 4.374956 4.643132 5.404978 3.946695 20 O 4.010336 3.946829 4.024850 4.898810 4.375125 21 C 3.831069 4.822353 5.004287 5.825931 4.822359 22 H 4.888837 5.638533 5.652357 6.680397 5.638614 23 H 3.608979 5.375839 5.719511 6.291217 5.375720 11 12 13 14 15 11 H 0.000000 12 H 1.746815 0.000000 13 H 2.504989 2.586065 0.000000 14 H 4.211762 4.223116 4.890675 0.000000 15 C 2.805789 3.894641 2.702703 3.751375 0.000000 16 H 2.340242 3.757068 2.635546 4.484906 1.081407 17 C 3.334165 4.280576 3.751086 2.703211 1.383399 18 H 3.433746 4.500580 4.484864 2.635559 2.212332 19 O 4.025192 4.898520 3.068886 4.540307 1.392875 20 O 4.644065 5.404864 4.539581 3.069797 2.259490 21 C 5.004950 5.825676 4.311684 4.312564 2.244508 22 H 5.653151 6.680310 5.127556 5.128347 2.863100 23 H 5.719972 6.290695 4.650504 4.651593 3.089302 16 17 18 19 20 16 H 0.000000 17 C 2.212241 0.000000 18 H 2.692483 1.081399 0.000000 19 O 2.109950 2.259532 3.257729 0.000000 20 O 3.257638 1.392852 2.109953 2.288076 0.000000 21 C 3.161828 2.244471 3.161824 1.420562 1.420473 22 H 3.563070 2.863007 3.563036 2.075014 2.074919 23 H 4.046430 3.089317 4.046449 2.062527 2.062502 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093566 1.806991 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 -0.813935 -0.706054 1.466619 2 6 0 -1.103202 -1.366450 0.286691 3 6 0 -1.102551 1.366338 0.287186 4 6 0 -0.813576 0.705384 1.466893 5 1 0 -0.370871 -1.245951 2.299653 6 1 0 -0.370177 1.244732 2.300101 7 6 0 -2.082721 -0.778476 -0.707754 8 1 0 -1.882409 -1.171023 -1.713784 9 1 0 -3.087876 -1.139617 -0.450002 10 6 0 -2.082710 0.779188 -0.707125 11 1 0 -1.883070 1.172522 -1.712975 12 1 0 -3.087673 1.140136 -0.448361 13 1 0 -0.963485 2.445264 0.238809 14 1 0 -0.964552 -2.445411 0.237879 15 6 0 0.755801 0.691716 -0.889788 16 1 0 0.450643 1.346249 -1.694715 17 6 0 0.755866 -0.691683 -0.889928 18 1 0 0.450630 -1.346233 -1.694799 19 8 0 1.797198 1.144045 -0.082947 20 8 0 1.797166 -1.144031 -0.083013 21 6 0 2.587570 -0.000067 0.207424 22 1 0 3.494559 -0.000092 -0.422940 23 1 0 2.856113 -0.000068 1.267504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534337 0.9990394 0.9274169 ********************************************************************** 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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -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 -- 0.11966 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 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 -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12040 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56390 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64404 1.67981 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18119 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12434 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863655 0.567601 -0.040453 0.513833 0.366952 -0.050067 2 C 0.567601 4.996697 -0.023077 -0.040451 -0.049076 0.005862 3 C -0.040453 -0.023077 4.996791 0.567534 0.005863 -0.049076 4 C 0.513833 -0.040451 0.567534 4.863807 -0.050071 0.366955 5 H 0.366952 -0.049076 0.005863 -0.050071 0.612035 -0.007056 6 H -0.050067 0.005862 -0.049076 0.366955 -0.007056 0.612027 7 C -0.024797 0.371259 -0.035085 -0.030123 0.005622 -0.000116 8 H 0.003488 -0.037716 0.001626 0.000900 -0.000185 0.000016 9 H -0.005801 -0.034288 0.002209 0.001825 -0.000064 -0.000002 10 C -0.030111 -0.035096 0.371221 -0.024796 -0.000116 0.005622 11 H 0.000899 0.001632 -0.037701 0.003491 0.000016 -0.000185 12 H 0.001830 0.002202 -0.034292 -0.005812 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361729 -0.038391 -0.000146 -0.007911 14 H -0.038389 0.361727 0.000197 0.007058 -0.007911 -0.000146 15 C -0.027124 -0.005095 0.108688 -0.014290 0.000247 0.000046 16 H 0.001155 0.001566 -0.025393 -0.000240 0.000012 -0.000105 17 C -0.014263 0.108651 -0.005097 -0.027147 0.000047 0.000247 18 H -0.000243 -0.025380 0.001566 0.001156 -0.000105 0.000012 19 O 0.002490 -0.000062 -0.020453 0.001624 -0.000013 0.000455 20 O 0.001625 -0.020428 -0.000064 0.002498 0.000454 -0.000013 21 C 0.002092 0.001061 0.001063 0.002095 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000222 0.000223 -0.000026 0.000087 0.000088 7 8 9 10 11 12 1 C -0.024797 0.003488 -0.005801 -0.030111 0.000899 0.001830 2 C 0.371259 -0.037716 -0.034288 -0.035096 0.001632 0.002202 3 C -0.035085 0.001626 0.002209 0.371221 -0.037701 -0.034292 4 C -0.030123 0.000900 0.001825 -0.024796 0.003491 -0.005812 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075074 0.356903 0.368644 0.329145 -0.028746 -0.035154 8 H 0.356903 0.625267 -0.043454 -0.028741 -0.011486 0.004713 9 H 0.368644 -0.043454 0.601476 -0.035154 0.004709 -0.010679 10 C 0.329145 -0.028741 -0.035154 5.075092 0.356917 0.368643 11 H -0.028746 -0.011486 0.004709 0.356917 0.625225 -0.043445 12 H -0.035154 0.004713 -0.010679 0.368643 -0.043445 0.601466 13 H 0.005215 -0.000165 -0.000109 -0.053189 -0.001214 -0.000541 14 H -0.053195 -0.001209 -0.000544 0.005215 -0.000165 -0.000109 15 C -0.008674 0.000464 0.000388 -0.016346 -0.005283 0.002107 16 H 0.000176 -0.000511 0.000014 -0.002062 0.007908 -0.000275 17 C -0.016314 -0.005293 0.002106 -0.008679 0.000463 0.000388 18 H -0.002071 0.007918 -0.000275 0.000178 -0.000510 0.000014 19 O 0.000171 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038389 -0.027124 0.001155 -0.014263 -0.000243 2 C 0.000197 0.361727 -0.005095 0.001566 0.108651 -0.025380 3 C 0.361729 0.000197 0.108688 -0.025393 -0.005097 0.001566 4 C -0.038391 0.007058 -0.014290 -0.000240 -0.027147 0.001156 5 H -0.000146 -0.007911 0.000247 0.000012 0.000047 -0.000105 6 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053195 -0.008674 0.000176 -0.016314 -0.002071 8 H -0.000165 -0.001209 0.000464 -0.000511 -0.005293 0.007918 9 H -0.000109 -0.000544 0.000388 0.000014 0.002106 -0.000275 10 C -0.053189 0.005215 -0.016346 -0.002062 -0.008679 0.000178 11 H -0.001214 -0.000165 -0.005283 0.007908 0.000463 -0.000510 12 H -0.000541 -0.000109 0.002107 -0.000275 0.000388 0.000014 13 H 0.610149 -0.000003 -0.008930 0.000006 0.000945 -0.000045 14 H -0.000003 0.610160 0.000944 -0.000045 -0.008921 0.000008 15 C -0.008930 0.000944 4.925860 0.363409 0.511387 -0.045553 16 H 0.000006 -0.000045 0.363409 0.566973 -0.045551 -0.000241 17 C 0.000945 -0.008921 0.511387 -0.045551 4.925822 0.363411 18 H -0.000045 0.000008 -0.045553 -0.000241 0.363411 0.566939 19 O 0.000695 -0.000014 0.232640 -0.034869 -0.040899 0.002094 20 O -0.000014 0.000693 -0.040901 0.002095 0.232655 -0.034865 21 C -0.000074 -0.000073 -0.062517 0.005511 -0.062519 0.005511 22 H 0.000000 0.000000 0.005055 0.000722 0.005052 0.000722 23 H 0.000003 0.000003 0.005085 -0.000316 0.005089 -0.000316 19 20 21 22 23 1 C 0.002490 0.001625 0.002092 0.000173 -0.000026 2 C -0.000062 -0.020428 0.001061 -0.000104 0.000222 3 C -0.020453 -0.000064 0.001063 -0.000104 0.000223 4 C 0.001624 0.002498 0.002095 0.000173 -0.000026 5 H -0.000013 0.000454 0.000109 0.000002 0.000087 6 H 0.000455 -0.000013 0.000109 0.000002 0.000088 7 C 0.000171 0.000366 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000368 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000693 -0.000073 0.000000 0.000003 15 C 0.232640 -0.040901 -0.062517 0.005055 0.005085 16 H -0.034869 0.002095 0.005511 0.000722 -0.000316 17 C -0.040899 0.232655 -0.062519 0.005052 0.005089 18 H 0.002094 -0.034865 0.005511 0.000722 -0.000316 19 O 8.198928 -0.046022 0.265659 -0.050475 -0.034075 20 O -0.046022 8.198815 0.265687 -0.050483 -0.034075 21 C 0.265659 0.265687 4.653414 0.344919 0.370050 22 H -0.050475 -0.050483 0.344919 0.685972 -0.067638 23 H -0.034075 -0.034075 0.370050 -0.067638 0.603043 Mulliken charges: 1 1 C -0.101575 2 C -0.147903 3 C -0.147915 4 C -0.101602 5 H 0.123301 6 H 0.123301 7 C -0.278305 8 H 0.127342 9 H 0.149024 10 C -0.278287 11 H 0.127349 12 H 0.149033 13 H 0.124732 14 H 0.124719 15 C 0.078394 16 H 0.160061 17 C 0.078419 18 H 0.160074 19 O -0.478358 20 O -0.478310 21 C 0.207917 22 H 0.126006 23 H 0.152584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021726 2 C -0.023184 3 C -0.023183 4 C 0.021699 7 C -0.001940 10 C -0.001905 15 C 0.238455 17 C 0.238493 19 O -0.478358 20 O -0.478310 21 C 0.486507 Electronic spatial extent (au): = 1485.1802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0003 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1438 XY= -0.0007 XZ= 2.8235 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0007 XZ= 2.8235 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7731 YYY= -0.0018 ZZZ= -0.9008 XYY= -4.0793 XXY= -0.0021 XXZ= 0.4490 XZZ= 11.0200 YZZ= -0.0016 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9139 YYYY= -453.5177 ZZZZ= -374.8173 XXXY= -0.0078 XXXZ= 18.8637 YYYX= 0.0033 YYYZ= -0.0002 ZZZX= 10.3952 ZZZY= -0.0045 XXYY= -281.2256 XXZZ= -255.2293 YYZZ= -134.5003 XXYZ= 0.0039 YYXZ= 1.1856 ZZXY= -0.0001 N-N= 6.491445487626D+02 E-N=-2.463396888288D+03 KE= 4.958692957607D+02 1\1\GINC-CX1-1-11-3\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\07-Feb-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine\\endo guess TS 631Gd\\0,1\C,0.7854489389,0.7058 777331,1.5291380898\C,1.1080664003,1.366493007,0.3580133558\C,1.107666 0768,-1.3662949289,0.3580508418\C,0.7852189205,-0.7055606225,1.5291751 756\H,0.318837989,1.2455979551,2.349330612\H,0.3183724109,-1.245084874 8,2.3493602845\C,2.1155073833,0.7787717721,-0.6082877941\H,1.943827940 6,1.1714638874,-1.6195413537\H,3.1128967469,1.139963489,-0.3220177992\ C,2.11562901,-0.7788923404,-0.6079091197\H,1.9446932807,-1.1720809521, -1.6190898789\H,3.1128674292,-1.1397903632,-0.3207484071\H,0.970135709 3,-2.4452259056,0.3055685848\H,0.9707554055,2.4454485846,0.3054534178\ C,-0.7165525388,-0.6916535314,-0.8711508152\H,-0.3885799455,-1.3460269 138,-1.6671854202\C,-0.7167481268,0.6917455908,-0.8710702697\H,-0.3888 248891,1.3464556755,-1.6668368508\O,-1.7804138018,-1.1442101795,-0.094 3031223\O,-1.7806026228,1.1438659529,-0.0940009792\C,-2.5788299369,-0. 0002182922,0.1736727896\H,-3.4675385746,-0.0001740275,-0.482211729\H,- 2.8773902056,-0.0004147158,1.2256933873\\Version=ES64L-G09RevD.01\Stat e=1-A\HF=-500.4905865\RMSD=6.035e-09\RMSF=6.374e-06\Dipole=0.0623261,0 .0001911,-0.4249646\Quadrupole=0.4504558,-1.7112455,1.2607897,0.000034 4,-2.1256373,-0.0006437\PG=C01 [X(C9H12O2)]\\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 1 hours 30 minutes 52.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 7 15:00:50 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- endo guess TS 631Gd ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7854489389,0.7058777331,1.5291380898 C,0,1.1080664003,1.366493007,0.3580133558 C,0,1.1076660768,-1.3662949289,0.3580508418 C,0,0.7852189205,-0.7055606225,1.5291751756 H,0,0.318837989,1.2455979551,2.349330612 H,0,0.3183724109,-1.2450848748,2.3493602845 C,0,2.1155073833,0.7787717721,-0.6082877941 H,0,1.9438279406,1.1714638874,-1.6195413537 H,0,3.1128967469,1.139963489,-0.3220177992 C,0,2.11562901,-0.7788923404,-0.6079091197 H,0,1.9446932807,-1.1720809521,-1.6190898789 H,0,3.1128674292,-1.1397903632,-0.3207484071 H,0,0.9701357093,-2.4452259056,0.3055685848 H,0,0.9707554055,2.4454485846,0.3054534178 C,0,-0.7165525388,-0.6916535314,-0.8711508152 H,0,-0.3885799455,-1.3460269138,-1.6671854202 C,0,-0.7167481268,0.6917455908,-0.8710702697 H,0,-0.3888248891,1.3464556755,-1.6668368508 O,0,-1.7804138018,-1.1442101795,-0.0943031223 O,0,-1.7806026228,1.1438659529,-0.0940009792 C,0,-2.5788299369,-0.0002182922,0.1736727896 H,0,-3.4675385746,-0.0001740275,-0.482211729 H,0,-2.8773902056,-0.0004147158,1.2256933873 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(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3013 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 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) 118.5425 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.13 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7619 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6732 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.0017 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3111 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9481 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.1817 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.4828 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.6643 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.0002 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3238 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.949 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.1979 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.4763 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5399 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7619 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.132 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.1635 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0599 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8256 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3224 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9635 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.184 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8252 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.1664 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.056 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.9624 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1841 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3249 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.5889 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.0554 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 102.2595 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2431 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.461 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.9515 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0451 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.5701 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 102.2699 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2535 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9499 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 116.4637 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.8333 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 105.8369 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2914 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8913 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5589 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8898 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5631 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5843 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.2786 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1514 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.0196 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 161.0183 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.4483 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.6834 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0016 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.7528 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.7586 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0042 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.1271 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.3015 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.5116 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5932 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.9783 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.2087 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.0741 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.6455 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.5414 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.1088 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.1577 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.3652 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5645 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.1691 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0384 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2409 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.0256 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -63.7669 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.2951 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -161.0047 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.1596 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.4594 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.0282 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.672 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.5688 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.1848 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.2415 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.176 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.5601 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -67.0137 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.5076 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.1084 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.6821 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.1865 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.0818 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.3933 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.144 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5876 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0628 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.0542 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2142 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 63.739 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.036 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.2158 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.1287 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.1411 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0387 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.6942 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.2058 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.6144 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0411 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0157 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 101.5747 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -109.8786 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -101.5722 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0132 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 148.5335 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 109.9037 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -148.5373 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0094 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 123.8033 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -141.6079 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 10.727 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -123.8116 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -10.7426 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 141.615 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -17.2859 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 102.1571 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -136.1522 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 17.292 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -102.152 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 136.1556 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 0.785449 0.705878 1.529138 2 6 0 1.108066 1.366493 0.358013 3 6 0 1.107666 -1.366295 0.358051 4 6 0 0.785219 -0.705561 1.529175 5 1 0 0.318838 1.245598 2.349331 6 1 0 0.318372 -1.245085 2.349360 7 6 0 2.115507 0.778772 -0.608288 8 1 0 1.943828 1.171464 -1.619541 9 1 0 3.112897 1.139963 -0.322018 10 6 0 2.115629 -0.778892 -0.607909 11 1 0 1.944693 -1.172081 -1.619090 12 1 0 3.112867 -1.139790 -0.320748 13 1 0 0.970136 -2.445226 0.305569 14 1 0 0.970755 2.445449 0.305453 15 6 0 -0.716553 -0.691654 -0.871151 16 1 0 -0.388580 -1.346027 -1.667185 17 6 0 -0.716748 0.691746 -0.871070 18 1 0 -0.388825 1.346456 -1.666837 19 8 0 -1.780414 -1.144210 -0.094303 20 8 0 -1.780603 1.143866 -0.094001 21 6 0 -2.578830 -0.000218 0.173673 22 1 0 -3.467539 -0.000174 -0.482212 23 1 0 -2.877390 -0.000415 1.225693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382761 0.000000 3 C 2.401909 2.732788 0.000000 4 C 1.411438 2.401928 1.382778 0.000000 5 H 1.087078 2.145423 3.377785 2.167299 0.000000 6 H 2.167298 3.377783 2.145458 1.087077 2.490683 7 C 2.518523 1.514626 2.559466 2.922612 3.491913 8 H 3.387151 2.155750 3.324193 3.844478 4.289293 9 H 3.005366 2.129108 3.280972 3.500137 3.867043 10 C 2.922480 2.559466 1.514632 2.518432 4.009026 11 H 3.844726 3.324641 2.155787 3.387270 4.923102 12 H 3.499350 3.280457 2.129062 3.004783 4.541586 13 H 3.385363 3.814574 1.088927 2.134910 4.268880 14 H 2.134912 1.088927 3.814564 3.385377 2.458063 15 C 3.157608 3.012648 2.300837 2.831444 3.898266 16 H 3.975568 3.701236 2.518084 3.464783 4.832118 17 C 2.831571 2.301278 3.012434 3.157459 3.427853 18 H 3.464609 2.518155 3.701172 3.975380 4.079284 19 O 3.555564 3.853769 2.931715 3.067665 4.011158 20 O 3.067741 2.932284 3.853227 3.555070 3.223022 21 C 3.695163 3.936380 3.935786 3.694823 3.831713 22 H 4.757304 4.848703 4.848178 4.757015 4.889399 23 H 3.742635 4.301764 4.301059 3.742197 3.609845 6 7 8 9 10 6 H 0.000000 7 C 4.009161 0.000000 8 H 4.922803 1.098324 0.000000 9 H 4.542475 1.098724 1.746792 0.000000 10 C 3.491835 1.557664 2.203816 2.181349 0.000000 11 H 4.289388 2.203798 2.343545 2.897006 1.098318 12 H 3.866493 2.181350 2.897484 2.279754 1.098723 13 H 2.458092 3.541352 4.211243 4.223609 2.218843 14 H 4.268864 2.218827 2.505097 2.585881 3.541376 15 C 3.427688 3.201845 3.333005 4.280310 2.845726 16 H 4.079536 3.450578 3.432223 4.499996 2.777548 17 C 3.897943 2.845751 2.805174 3.894681 3.202248 18 H 4.831775 2.777494 2.339685 3.756758 3.451191 19 O 3.222820 4.374956 4.643132 5.404978 3.946695 20 O 4.010336 3.946829 4.024850 4.898810 4.375125 21 C 3.831069 4.822353 5.004287 5.825931 4.822359 22 H 4.888837 5.638533 5.652357 6.680397 5.638614 23 H 3.608979 5.375839 5.719511 6.291217 5.375720 11 12 13 14 15 11 H 0.000000 12 H 1.746815 0.000000 13 H 2.504989 2.586065 0.000000 14 H 4.211762 4.223116 4.890675 0.000000 15 C 2.805789 3.894641 2.702703 3.751375 0.000000 16 H 2.340242 3.757068 2.635546 4.484906 1.081407 17 C 3.334165 4.280576 3.751086 2.703211 1.383399 18 H 3.433746 4.500580 4.484864 2.635559 2.212332 19 O 4.025192 4.898520 3.068886 4.540307 1.392875 20 O 4.644065 5.404864 4.539581 3.069797 2.259490 21 C 5.004950 5.825676 4.311684 4.312564 2.244508 22 H 5.653151 6.680310 5.127556 5.128347 2.863100 23 H 5.719972 6.290695 4.650504 4.651593 3.089302 16 17 18 19 20 16 H 0.000000 17 C 2.212241 0.000000 18 H 2.692483 1.081399 0.000000 19 O 2.109950 2.259532 3.257729 0.000000 20 O 3.257638 1.392852 2.109953 2.288076 0.000000 21 C 3.161828 2.244471 3.161824 1.420562 1.420473 22 H 3.563070 2.863007 3.563036 2.075014 2.074919 23 H 4.046430 3.089317 4.046449 2.062527 2.062502 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093566 1.806991 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 -0.813935 -0.706054 1.466619 2 6 0 -1.103202 -1.366450 0.286691 3 6 0 -1.102551 1.366338 0.287186 4 6 0 -0.813576 0.705384 1.466893 5 1 0 -0.370871 -1.245951 2.299653 6 1 0 -0.370177 1.244732 2.300101 7 6 0 -2.082721 -0.778476 -0.707754 8 1 0 -1.882409 -1.171023 -1.713784 9 1 0 -3.087876 -1.139617 -0.450002 10 6 0 -2.082710 0.779188 -0.707125 11 1 0 -1.883070 1.172522 -1.712975 12 1 0 -3.087673 1.140136 -0.448361 13 1 0 -0.963485 2.445264 0.238809 14 1 0 -0.964552 -2.445411 0.237879 15 6 0 0.755801 0.691716 -0.889788 16 1 0 0.450643 1.346249 -1.694715 17 6 0 0.755866 -0.691683 -0.889928 18 1 0 0.450630 -1.346233 -1.694799 19 8 0 1.797198 1.144045 -0.082947 20 8 0 1.797166 -1.144031 -0.083013 21 6 0 2.587570 -0.000067 0.207424 22 1 0 3.494559 -0.000092 -0.422940 23 1 0 2.856113 -0.000068 1.267504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534337 0.9990394 0.9274169 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 649.1445487626 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586534 A.U. after 1 cycles NFock= 1 Conv=0.48D-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. 57 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= 6.70D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -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 -- 0.11966 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 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 -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12040 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56390 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64404 1.67981 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18119 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12434 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863655 0.567601 -0.040453 0.513833 0.366952 -0.050067 2 C 0.567601 4.996697 -0.023077 -0.040451 -0.049076 0.005862 3 C -0.040453 -0.023077 4.996791 0.567534 0.005863 -0.049076 4 C 0.513833 -0.040451 0.567534 4.863807 -0.050071 0.366955 5 H 0.366952 -0.049076 0.005863 -0.050071 0.612035 -0.007056 6 H -0.050067 0.005862 -0.049076 0.366955 -0.007056 0.612027 7 C -0.024797 0.371259 -0.035085 -0.030123 0.005622 -0.000116 8 H 0.003488 -0.037716 0.001626 0.000900 -0.000185 0.000016 9 H -0.005801 -0.034288 0.002209 0.001825 -0.000064 -0.000002 10 C -0.030111 -0.035096 0.371221 -0.024796 -0.000116 0.005622 11 H 0.000899 0.001632 -0.037701 0.003491 0.000016 -0.000185 12 H 0.001830 0.002202 -0.034292 -0.005812 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361729 -0.038391 -0.000146 -0.007911 14 H -0.038389 0.361727 0.000197 0.007058 -0.007911 -0.000146 15 C -0.027124 -0.005095 0.108688 -0.014290 0.000247 0.000046 16 H 0.001155 0.001566 -0.025393 -0.000240 0.000012 -0.000105 17 C -0.014263 0.108651 -0.005097 -0.027147 0.000047 0.000247 18 H -0.000243 -0.025380 0.001566 0.001156 -0.000105 0.000012 19 O 0.002490 -0.000062 -0.020453 0.001624 -0.000013 0.000455 20 O 0.001625 -0.020428 -0.000064 0.002498 0.000454 -0.000013 21 C 0.002092 0.001061 0.001063 0.002095 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000222 0.000223 -0.000026 0.000087 0.000088 7 8 9 10 11 12 1 C -0.024797 0.003488 -0.005801 -0.030111 0.000899 0.001830 2 C 0.371259 -0.037716 -0.034288 -0.035096 0.001632 0.002202 3 C -0.035085 0.001626 0.002209 0.371221 -0.037701 -0.034292 4 C -0.030123 0.000900 0.001825 -0.024796 0.003491 -0.005812 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075074 0.356903 0.368644 0.329145 -0.028746 -0.035154 8 H 0.356903 0.625267 -0.043454 -0.028741 -0.011486 0.004713 9 H 0.368644 -0.043454 0.601476 -0.035154 0.004709 -0.010679 10 C 0.329145 -0.028741 -0.035154 5.075092 0.356917 0.368643 11 H -0.028746 -0.011486 0.004709 0.356917 0.625224 -0.043445 12 H -0.035154 0.004713 -0.010679 0.368643 -0.043445 0.601466 13 H 0.005215 -0.000165 -0.000109 -0.053189 -0.001214 -0.000541 14 H -0.053195 -0.001209 -0.000544 0.005215 -0.000165 -0.000109 15 C -0.008674 0.000464 0.000388 -0.016346 -0.005283 0.002107 16 H 0.000176 -0.000511 0.000014 -0.002062 0.007908 -0.000275 17 C -0.016314 -0.005293 0.002106 -0.008679 0.000463 0.000388 18 H -0.002071 0.007918 -0.000275 0.000178 -0.000510 0.000014 19 O 0.000171 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038389 -0.027124 0.001155 -0.014263 -0.000243 2 C 0.000197 0.361727 -0.005095 0.001566 0.108651 -0.025380 3 C 0.361729 0.000197 0.108688 -0.025393 -0.005097 0.001566 4 C -0.038391 0.007058 -0.014290 -0.000240 -0.027147 0.001156 5 H -0.000146 -0.007911 0.000247 0.000012 0.000047 -0.000105 6 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053195 -0.008674 0.000176 -0.016314 -0.002071 8 H -0.000165 -0.001209 0.000464 -0.000511 -0.005293 0.007918 9 H -0.000109 -0.000544 0.000388 0.000014 0.002106 -0.000275 10 C -0.053189 0.005215 -0.016346 -0.002062 -0.008679 0.000178 11 H -0.001214 -0.000165 -0.005283 0.007908 0.000463 -0.000510 12 H -0.000541 -0.000109 0.002107 -0.000275 0.000388 0.000014 13 H 0.610149 -0.000003 -0.008930 0.000006 0.000945 -0.000045 14 H -0.000003 0.610160 0.000944 -0.000045 -0.008921 0.000008 15 C -0.008930 0.000944 4.925858 0.363409 0.511387 -0.045553 16 H 0.000006 -0.000045 0.363409 0.566973 -0.045551 -0.000241 17 C 0.000945 -0.008921 0.511387 -0.045551 4.925824 0.363411 18 H -0.000045 0.000008 -0.045553 -0.000241 0.363411 0.566939 19 O 0.000695 -0.000014 0.232641 -0.034869 -0.040899 0.002094 20 O -0.000014 0.000693 -0.040901 0.002095 0.232655 -0.034865 21 C -0.000074 -0.000073 -0.062517 0.005511 -0.062519 0.005511 22 H 0.000000 0.000000 0.005055 0.000722 0.005052 0.000722 23 H 0.000003 0.000003 0.005085 -0.000316 0.005089 -0.000316 19 20 21 22 23 1 C 0.002490 0.001625 0.002092 0.000173 -0.000026 2 C -0.000062 -0.020428 0.001061 -0.000104 0.000222 3 C -0.020453 -0.000064 0.001063 -0.000104 0.000223 4 C 0.001624 0.002498 0.002095 0.000173 -0.000026 5 H -0.000013 0.000454 0.000109 0.000002 0.000087 6 H 0.000455 -0.000013 0.000109 0.000002 0.000088 7 C 0.000171 0.000366 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000368 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000693 -0.000073 0.000000 0.000003 15 C 0.232641 -0.040901 -0.062517 0.005055 0.005085 16 H -0.034869 0.002095 0.005511 0.000722 -0.000316 17 C -0.040899 0.232655 -0.062519 0.005052 0.005089 18 H 0.002094 -0.034865 0.005511 0.000722 -0.000316 19 O 8.198927 -0.046022 0.265659 -0.050475 -0.034075 20 O -0.046022 8.198816 0.265687 -0.050483 -0.034075 21 C 0.265659 0.265687 4.653414 0.344919 0.370050 22 H -0.050475 -0.050483 0.344919 0.685972 -0.067638 23 H -0.034075 -0.034075 0.370050 -0.067638 0.603043 Mulliken charges: 1 1 C -0.101575 2 C -0.147903 3 C -0.147915 4 C -0.101601 5 H 0.123301 6 H 0.123301 7 C -0.278305 8 H 0.127342 9 H 0.149024 10 C -0.278287 11 H 0.127349 12 H 0.149033 13 H 0.124732 14 H 0.124719 15 C 0.078395 16 H 0.160060 17 C 0.078418 18 H 0.160074 19 O -0.478358 20 O -0.478310 21 C 0.207917 22 H 0.126006 23 H 0.152584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021725 2 C -0.023184 3 C -0.023183 4 C 0.021699 7 C -0.001940 10 C -0.001905 15 C 0.238456 17 C 0.238492 19 O -0.478358 20 O -0.478310 21 C 0.486507 APT charges: 1 1 C -0.067947 2 C 0.096307 3 C 0.096412 4 C -0.068150 5 H 0.007986 6 H 0.007990 7 C 0.094286 8 H -0.045916 9 H -0.051909 10 C 0.094284 11 H -0.045908 12 H -0.051918 13 H -0.023334 14 H -0.023355 15 C 0.311500 16 H 0.010281 17 C 0.311561 18 H 0.010272 19 O -0.647086 20 O -0.647185 21 C 0.812953 22 H -0.128402 23 H -0.052726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059961 2 C 0.072953 3 C 0.073079 4 C -0.060160 7 C -0.003538 10 C -0.003541 15 C 0.321781 17 C 0.321833 19 O -0.647086 20 O -0.647185 21 C 0.631825 Electronic spatial extent (au): = 1485.1802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0003 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1438 XY= -0.0007 XZ= 2.8235 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0007 XZ= 2.8235 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7731 YYY= -0.0017 ZZZ= -0.9008 XYY= -4.0793 XXY= -0.0021 XXZ= 0.4490 XZZ= 11.0200 YZZ= -0.0016 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9139 YYYY= -453.5177 ZZZZ= -374.8173 XXXY= -0.0077 XXXZ= 18.8637 YYYX= 0.0033 YYYZ= -0.0002 ZZZX= 10.3952 ZZZY= -0.0045 XXYY= -281.2256 XXZZ= -255.2293 YYZZ= -134.5003 XXYZ= 0.0039 YYXZ= 1.1856 ZZXY= -0.0001 N-N= 6.491445487626D+02 E-N=-2.463396886786D+03 KE= 4.958692950860D+02 Exact polarizability: 113.356 0.003 96.187 -1.771 0.001 95.221 Approx polarizability: 162.475 0.007 176.000 -16.891 0.009 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9023 -6.4008 -4.7273 -4.5861 0.0003 0.0008 Low frequencies --- 0.0011 65.8862 111.2080 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1834331 6.7637288 5.4472090 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 -- -520.9023 65.8756 111.2073 Red. masses -- 7.0571 3.4203 2.2878 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5110 0.3413 1.2851 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 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 7 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 8 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 9 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 10 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 11 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 13 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 14 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 15 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 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 -- 131.8513 162.6225 167.6768 Red. masses -- 4.4027 2.6033 4.6551 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0867 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.24 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 0.03 0.09 -0.03 0.22 0.00 -0.13 5 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 6 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 8 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 9 1 0.20 -0.18 -0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 10 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 11 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 13 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 14 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 15 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 17 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 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 0.21 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5542 264.5680 391.1470 Red. masses -- 4.1719 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0749 0.7800 3.5603 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 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 6 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 7 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 8 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 9 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 10 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 13 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 14 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 16 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 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 -- 527.5316 549.2846 582.5809 Red. masses -- 3.2822 5.4810 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0243 0.0083 1.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 2 6 -0.09 -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 -0.02 5 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 6 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.01 -0.09 7 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 8 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 9 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 10 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 11 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 12 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 13 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 14 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 15 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 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 -- 597.3781 700.9899 744.6138 Red. masses -- 5.4914 1.1696 6.5781 Frc consts -- 1.1546 0.3386 2.1489 IR Inten -- 2.4050 19.8474 1.5323 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 0.07 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 5 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 6 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 7 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 8 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 9 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.02 0.06 10 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 11 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 12 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 13 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 14 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 16 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 18 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 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 -- 781.1958 817.5813 818.3795 Red. masses -- 1.1467 1.6034 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4353 0.9353 26.6201 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 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 6 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 7 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 8 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 9 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 10 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 11 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 12 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 13 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 14 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 15 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 16 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 17 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 18 1 0.38 0.18 -0.34 -0.01 0.02 0.04 0.40 0.20 -0.48 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 -- 837.5957 849.3897 866.8193 Red. masses -- 1.9909 1.6201 3.8474 Frc consts -- 0.8229 0.6886 1.7032 IR Inten -- 0.6361 1.7945 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 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.18 -0.14 -0.01 0.05 6 1 -0.09 0.02 -0.04 0.26 0.01 -0.19 0.14 -0.01 -0.05 7 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 8 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 9 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 10 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 11 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 12 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 13 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 14 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 16 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 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 -- 925.8655 961.4585 961.7330 Red. masses -- 2.1421 1.2952 1.7608 Frc consts -- 1.0819 0.7054 0.9596 IR Inten -- 0.6573 0.1786 0.7984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 2 6 -0.08 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 -0.01 -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 1 0.10 -0.23 -0.24 -0.30 -0.09 0.13 0.54 0.12 -0.33 6 1 -0.10 -0.23 0.24 -0.33 0.10 0.14 -0.52 0.12 0.31 7 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 8 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 9 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 10 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 11 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.08 -0.11 13 1 0.26 0.11 0.08 0.40 -0.09 -0.36 0.03 -0.11 -0.10 14 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.06 -0.11 0.12 15 6 0.02 -0.01 0.00 -0.01 -0.03 0.03 0.00 0.01 -0.02 16 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 -0.04 0.01 0.00 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 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 -- 972.1306 1008.1353 1016.9010 Red. masses -- 3.5435 1.7772 5.8215 Frc consts -- 1.9730 1.0642 3.5469 IR Inten -- 62.0316 6.3563 2.3000 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 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 6 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 7 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 8 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 9 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 10 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 11 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 12 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 13 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 14 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 15 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 16 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 17 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 18 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.22 0.12 0.13 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 -0.23 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 -- 1024.9457 1051.8548 1072.3368 Red. masses -- 2.8540 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6104 5.3938 82.6094 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 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 6 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 7 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 8 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 9 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 10 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 11 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 12 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 13 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 14 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 16 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 18 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 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 -- 1080.2015 1111.3717 1163.9718 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0755 1.2708 1.2020 IR Inten -- 1.4119 4.7892 9.4576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 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 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 6 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 7 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 8 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 9 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 10 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 12 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 13 1 -0.01 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 14 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 15 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 16 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 18 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 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 -- 1187.6582 1191.3280 1198.8455 Red. masses -- 1.1792 1.1627 1.9774 Frc consts -- 0.9800 0.9723 1.6745 IR Inten -- 65.3271 0.0075 235.5913 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 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.13 6 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 7 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 9 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 10 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 12 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 13 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 14 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 15 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 16 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 17 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 18 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 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 -- 1212.5985 1233.9260 1290.5943 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3214 4.8134 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -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 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 6 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 7 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.01 0.03 8 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 9 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 10 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 11 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 12 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 13 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.03 0.01 0.01 15 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 16 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 17 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 18 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 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 -- 1305.0105 1324.0199 1370.2919 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8547 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -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 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 7 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 8 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 9 1 -0.02 0.07 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 10 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 11 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 12 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 13 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 14 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 15 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 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 -- 1405.1421 1459.6304 1461.2524 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4391 58.7436 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 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 6 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 7 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 8 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 9 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 10 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 12 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 13 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 14 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 16 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 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 -- 1483.5648 1518.1602 1539.0051 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6945 0.8049 9.8836 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 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 6 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 7 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 8 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 9 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 10 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 11 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 12 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 13 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 14 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 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 -- 1568.9694 1573.4526 1613.1517 Red. masses -- 2.6894 1.2355 3.8026 Frc consts -- 3.9006 1.8023 5.8301 IR Inten -- 18.6460 1.1833 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 0.05 0.02 0.07 0.12 0.22 2 6 -0.03 -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 1 -0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 6 1 -0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 7 6 -0.02 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.03 8 1 0.31 0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 9 1 0.06 0.04 0.26 0.01 0.00 0.06 0.03 0.05 0.13 10 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 11 1 0.31 -0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 12 1 0.06 -0.04 0.26 0.01 0.00 0.06 -0.03 0.05 -0.13 13 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 -0.24 14 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 0.24 15 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 16 1 0.08 0.05 0.13 0.04 0.02 0.04 0.02 -0.01 -0.02 17 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 18 1 0.08 -0.05 0.13 0.04 -0.02 0.04 -0.02 -0.01 0.02 19 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 0.36 -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 -- 2966.6903 3016.5018 3032.3284 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7452 IR Inten -- 203.6956 36.2153 76.4576 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 1 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 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 8 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.16 0.43 9 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.48 0.16 -0.14 10 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 11 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.41 12 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.50 -0.17 -0.15 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 3033.4190 3058.2842 3111.5335 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2506 IR Inten -- 3.7640 54.7730 40.9654 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 1 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 0.00 0.00 7 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 8 1 -0.11 0.20 0.53 -0.10 0.19 0.49 0.00 0.00 0.00 9 1 -0.37 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 10 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 11 1 0.11 0.21 -0.55 -0.10 -0.19 0.49 0.00 0.00 0.00 12 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -- 3160.3550 3163.3325 3182.8069 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0043 2.4062 29.6849 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 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 6 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 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 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.09 0.62 -0.03 0.09 0.67 -0.03 -0.04 -0.31 0.02 14 1 -0.08 0.62 0.03 0.09 -0.66 -0.03 0.04 -0.31 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 3198.6386 3240.2315 3259.6143 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2837 0.3589 8.2296 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 1 0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 923.881461806.476501945.98696 X 0.99964 -0.00001 0.02683 Y 0.00001 1.00000 0.00000 Z -0.02683 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.1 (Joules/Mol) 121.38792 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 160.00 189.70 233.98 241.25 (Kelvin) 334.59 380.65 562.77 759.00 790.30 838.20 859.49 1008.57 1071.33 1123.97 1176.32 1177.46 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.68 1450.48 1463.09 1474.67 1513.38 1542.85 1554.17 1599.01 1674.69 1708.77 1714.05 1724.87 1744.66 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.39 2263.84 2320.96 4268.40 4340.07 4362.84 4364.41 4400.18 4476.80 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.099 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132922D-72 -72.876402 -167.804116 Total V=0 0.126315D+17 16.101456 37.074973 Vib (Bot) 0.279498D-86 -86.553622 -199.297079 Vib (Bot) 1 0.313249D+01 0.495890 1.141829 Vib (Bot) 2 0.184124D+01 0.265110 0.610437 Vib (Bot) 3 0.154545D+01 0.189056 0.435318 Vib (Bot) 4 0.124215D+01 0.094174 0.216843 Vib (Bot) 5 0.120278D+01 0.080185 0.184633 Vib (Bot) 6 0.845985D+00 -0.072638 -0.167254 Vib (Bot) 7 0.732486D+00 -0.135201 -0.311312 Vib (Bot) 8 0.458609D+00 -0.338557 -0.779557 Vib (Bot) 9 0.303861D+00 -0.517325 -1.191184 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252114 Vib (Bot) 11 0.260888D+00 -0.583547 -1.343666 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265605D+03 2.424236 5.582010 Vib (V=0) 1 0.367215D+01 0.564920 1.300776 Vib (V=0) 2 0.240792D+01 0.381642 0.878763 Vib (V=0) 3 0.212432D+01 0.327221 0.753454 Vib (V=0) 4 0.183901D+01 0.264583 0.609225 Vib (V=0) 5 0.180256D+01 0.255891 0.589210 Vib (V=0) 6 0.148270D+01 0.171052 0.393862 Vib (V=0) 7 0.138687D+01 0.142035 0.327048 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 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 0.645120D+06 5.809641 13.377192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001049 0.000000085 -0.000000445 2 6 -0.000001369 0.000000111 -0.000001069 3 6 0.000004635 -0.000001423 0.000004621 4 6 -0.000002185 -0.000000476 -0.000002586 5 1 0.000000949 -0.000000329 -0.000000347 6 1 0.000000891 -0.000000026 -0.000000262 7 6 0.000000506 -0.000000331 -0.000001567 8 1 -0.000000290 -0.000000302 -0.000001313 9 1 -0.000000523 -0.000000175 -0.000000883 10 6 -0.000001343 0.000002045 -0.000001830 11 1 -0.000001798 0.000000487 -0.000000892 12 1 0.000000009 -0.000000001 -0.000002260 13 1 0.000000203 -0.000000026 -0.000000522 14 1 0.000000763 0.000000172 0.000001267 15 6 0.000001260 -0.000000955 -0.000007415 16 1 0.000001223 -0.000001282 0.000001682 17 6 -0.000002915 -0.000004221 0.000004031 18 1 -0.000002556 -0.000002035 -0.000001578 19 8 -0.000014424 0.000021671 0.000000705 20 8 0.000014683 0.000022567 0.000000886 21 6 0.000000501 -0.000033583 0.000004548 22 1 0.000000209 -0.000004979 0.000002390 23 1 0.000000522 0.000003005 0.000002842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033583 RMS 0.000006381 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021377 RMS 0.000002697 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37100 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56954 0.56934 -0.17309 0.17306 -0.15256 D76 D29 D1 D35 D13 1 0.15254 -0.12042 0.12038 0.11464 -0.11462 Angle between quadratic step and forces= 81.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026880 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34878 0.00000 0.00000 -0.00046 -0.00046 4.34832 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34795 0.00000 0.00000 0.00038 0.00038 4.34833 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63211 0.00000 0.00000 0.00002 0.00002 2.63212 R22 2.68447 -0.00002 0.00000 -0.00008 -0.00008 2.68440 R23 2.68431 0.00002 0.00000 0.00009 0.00009 2.68440 R24 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06893 A2 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10614 0.00000 0.00000 -0.00007 -0.00007 2.10607 A5 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A6 1.69840 0.00000 0.00000 0.00009 0.00009 1.69849 A7 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A8 1.64378 0.00000 0.00000 0.00016 0.00016 1.64394 A9 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A10 2.10599 0.00000 0.00000 0.00008 0.00008 2.10607 A11 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A12 1.69862 0.00000 0.00000 -0.00013 -0.00013 1.69849 A13 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A14 1.64406 0.00000 0.00000 -0.00013 -0.00013 1.64394 A15 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A16 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A19 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A20 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83822 0.00000 0.00000 0.00002 0.00002 1.83825 A23 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A27 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A28 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A31 1.54617 0.00000 0.00000 -0.00012 -0.00012 1.54605 A32 1.86847 0.00000 0.00000 -0.00009 -0.00009 1.86838 A33 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A34 2.22081 0.00000 0.00000 0.00008 0.00008 2.22089 A35 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A36 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A37 1.86829 0.00000 0.00000 0.00009 0.00009 1.86838 A38 1.54584 0.00000 0.00000 0.00021 0.00021 1.54605 A39 1.78495 0.00000 0.00000 -0.00011 -0.00011 1.78483 A40 2.22099 0.00000 0.00000 -0.00011 -0.00011 2.22089 A41 1.90153 0.00000 0.00000 0.00002 0.00002 1.90156 A42 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A43 1.84714 0.00001 0.00000 0.00007 0.00007 1.84721 A44 1.84720 -0.00001 0.00000 0.00001 0.00001 1.84721 A45 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A46 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A47 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91224 0.00000 0.00000 -0.00003 -0.00003 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.58082 0.00000 0.00000 -0.00014 -0.00014 -0.58096 D2 2.98715 0.00000 0.00000 0.00009 0.00009 2.98724 D3 1.15226 0.00000 0.00000 0.00008 0.00008 1.15234 D4 2.81030 0.00000 0.00000 -0.00012 -0.00012 2.81018 D5 0.09509 0.00000 0.00000 0.00011 0.00011 0.09520 D6 -1.73980 0.00000 0.00000 0.00011 0.00011 -1.73970 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -2.89293 0.00000 0.00000 -0.00005 -0.00005 -2.89298 D9 2.89303 0.00000 0.00000 -0.00005 -0.00005 2.89298 D10 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D11 2.72493 0.00000 0.00000 0.00049 0.00049 2.72543 D12 -1.55860 0.00000 0.00000 0.00052 0.00052 -1.55809 D13 0.54998 0.00000 0.00000 0.00049 0.00049 0.55048 D14 -0.83066 0.00000 0.00000 0.00027 0.00027 -0.83039 D15 1.16899 0.00000 0.00000 0.00029 0.00029 1.16928 D16 -3.00561 0.00000 0.00000 0.00027 0.00027 -3.00534 D17 0.96122 0.00000 0.00000 0.00030 0.00030 0.96153 D18 2.96087 0.00000 0.00000 0.00032 0.00032 2.96120 D19 -1.21373 0.00000 0.00000 0.00030 0.00030 -1.21342 D20 -0.99674 0.00000 0.00000 0.00023 0.00023 -0.99651 D21 3.03962 0.00000 0.00000 0.00024 0.00024 3.03987 D22 1.00121 0.00000 0.00000 0.00024 0.00024 1.00145 D23 1.12686 0.00000 0.00000 0.00020 0.00020 1.12706 D24 -1.11996 0.00000 0.00000 0.00021 0.00021 -1.11975 D25 3.12481 0.00000 0.00000 0.00021 0.00021 3.12502 D26 -3.11089 0.00000 0.00000 0.00023 0.00023 -3.11066 D27 0.92547 0.00000 0.00000 0.00025 0.00025 0.92572 D28 -1.11294 0.00000 0.00000 0.00024 0.00024 -1.11270 D29 0.58111 0.00000 0.00000 -0.00015 -0.00015 0.58096 D30 -2.81006 0.00000 0.00000 -0.00012 -0.00012 -2.81018 D31 -2.98730 0.00000 0.00000 0.00006 0.00006 -2.98724 D32 -0.09528 0.00000 0.00000 0.00009 0.00009 -0.09520 D33 -1.15241 0.00000 0.00000 0.00006 0.00006 -1.15234 D34 1.73960 0.00000 0.00000 0.00009 0.00009 1.73970 D35 -0.55098 0.00000 0.00000 0.00050 0.00050 -0.55048 D36 -2.72594 0.00000 0.00000 0.00051 0.00051 -2.72543 D37 1.55756 0.00000 0.00000 0.00053 0.00053 1.55809 D38 3.00504 0.00000 0.00000 0.00030 0.00030 3.00534 D39 0.83008 0.00000 0.00000 0.00031 0.00031 0.83039 D40 -1.16961 0.00000 0.00000 0.00033 0.00033 -1.16928 D41 1.21314 0.00000 0.00000 0.00029 0.00029 1.21342 D42 -0.96182 0.00000 0.00000 0.00029 0.00029 -0.96153 D43 -2.96151 0.00000 0.00000 0.00031 0.00031 -2.96120 D44 -3.04013 0.00000 0.00000 0.00026 0.00026 -3.03987 D45 0.99627 0.00000 0.00000 0.00024 0.00024 0.99651 D46 -1.00170 0.00000 0.00000 0.00025 0.00025 -1.00145 D47 1.11952 0.00000 0.00000 0.00023 0.00023 1.11975 D48 -1.12727 0.00000 0.00000 0.00021 0.00021 -1.12706 D49 -3.12524 0.00000 0.00000 0.00022 0.00022 -3.12502 D50 -0.92597 0.00000 0.00000 0.00025 0.00025 -0.92572 D51 3.11042 0.00000 0.00000 0.00023 0.00023 3.11066 D52 1.11246 0.00000 0.00000 0.00024 0.00024 1.11270 D53 0.00063 0.00000 0.00000 -0.00063 -0.00063 0.00000 D54 2.16797 0.00000 0.00000 -0.00066 -0.00066 2.16732 D55 -2.09664 0.00000 0.00000 -0.00068 -0.00068 -2.09732 D56 -2.16667 0.00000 0.00000 -0.00065 -0.00065 -2.16732 D57 0.00068 0.00000 0.00000 -0.00067 -0.00067 0.00000 D58 2.01925 0.00000 0.00000 -0.00069 -0.00069 2.01855 D59 2.09799 0.00000 0.00000 -0.00067 -0.00067 2.09732 D60 -2.01785 0.00000 0.00000 -0.00070 -0.00070 -2.01855 D61 0.00072 0.00000 0.00000 -0.00072 -0.00072 0.00000 D62 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D63 1.77281 0.00000 0.00000 0.00004 0.00004 1.77285 D64 -1.91774 0.00000 0.00000 -0.00020 -0.00020 -1.91794 D65 -1.77277 0.00000 0.00000 -0.00008 -0.00008 -1.77285 D66 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D67 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 D68 1.91818 0.00000 0.00000 -0.00024 -0.00024 1.91794 D69 -2.59247 0.00000 0.00000 0.00007 0.00007 -2.59239 D70 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D71 2.16078 0.00000 0.00000 -0.00012 -0.00012 2.16065 D72 -2.47152 0.00000 0.00000 -0.00022 -0.00022 -2.47174 D73 0.18722 0.00000 0.00000 -0.00005 -0.00005 0.18717 D74 -2.16092 0.00000 0.00000 0.00027 0.00027 -2.16065 D75 -0.18749 0.00000 0.00000 0.00033 0.00033 -0.18717 D76 2.47165 0.00000 0.00000 0.00009 0.00009 2.47174 D77 -0.30170 0.00000 0.00000 0.00026 0.00026 -0.30144 D78 1.78298 0.00000 0.00000 0.00027 0.00027 1.78325 D79 -2.37630 0.00000 0.00000 0.00027 0.00027 -2.37604 D80 0.30180 0.00000 0.00000 -0.00036 -0.00036 0.30144 D81 -1.78289 0.00000 0.00000 -0.00036 -0.00036 -1.78325 D82 2.37636 0.00000 0.00000 -0.00033 -0.00033 2.37604 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001247 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-7.318460D-09 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(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3013 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -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) 118.5425 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.13 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6732 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0017 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3111 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9481 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1817 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4828 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6643 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0002 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3238 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.949 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1979 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4763 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5399 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.132 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1635 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0599 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8256 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3224 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9635 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.184 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8252 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1664 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.056 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9624 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1841 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3249 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5889 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0554 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2595 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2431 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.461 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9515 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0451 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5701 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2699 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2535 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9499 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4637 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8333 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8369 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2914 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8913 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5589 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8898 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5631 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5843 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2786 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1514 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0196 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0183 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4483 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6834 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0016 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7528 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7586 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0042 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1271 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.3015 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5116 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5932 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9783 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.2087 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0741 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6455 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5414 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.1088 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1577 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3652 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5645 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.1691 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0384 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2409 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0256 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7669 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2951 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0047 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1596 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4594 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0282 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.672 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5688 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1848 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2415 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.176 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5601 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -67.0137 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5076 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.1084 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6821 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1865 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0818 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3933 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.144 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5876 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0628 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0542 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2142 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.739 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.036 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.2158 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1287 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1411 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0387 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6942 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.2058 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6144 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0411 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0157 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5747 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8786 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5722 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0132 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5335 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.9037 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5373 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0094 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.8033 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6079 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.727 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8116 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7426 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.615 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2859 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1571 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1522 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.292 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.152 -DE/DX = 0.0 ! ! 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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 36 minutes 58.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 7 15:05:32 2017.