Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040649/Gau-8676.inp" -scrdir="/home/scan-user-1/run/10040649/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8677. 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 14-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.472900.cx1/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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60017 0.70336 1.45284 H 0.13842 1.2484 2.27086 C 0.60041 -0.70459 1.4523 H 0.13887 -1.25043 2.26989 C -0.62246 0.69975 -0.95581 C -0.62251 -0.69964 -0.95589 C 0.99041 1.35659 0.29155 H 0.83586 2.42998 0.18981 C 0.99067 -1.35677 0.29042 H 0.83643 -2.43014 0.18796 C 2.08106 -0.77086 -0.57461 H 3.05466 -1.1366 -0.18308 H 2.01848 -1.15607 -1.60913 C 2.08096 0.7717 -0.57389 H 2.0184 1.15789 -1.60806 H 3.05448 1.13722 -0.18195 H -0.29477 1.41446 -1.68631 H -0.29541 -1.4143 -1.68673 O -1.74929 -1.16415 -0.24398 O -1.74933 1.16433 -0.24413 C -2.40375 0.00011 0.32837 H -3.44949 0.0001 -0.00352 H -2.23678 0.00017 1.41346 Add virtual bond connecting atoms C7 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3884 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.3884 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3994 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.1421 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.0732 calculate D2E/DX2 analytically ! ! R9 R(5,20) 1.4114 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.1418 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.0732 calculate D2E/DX2 analytically ! ! R12 R(6,19) 1.4115 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.5101 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.5101 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1113 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.148 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8905 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.0428 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.149 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 118.0412 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 120.8895 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.8599 calculate D2E/DX2 analytically ! ! A8 A(6,5,17) 131.7523 calculate D2E/DX2 analytically ! ! A9 A(6,5,20) 109.2172 calculate D2E/DX2 analytically ! ! A10 A(7,5,17) 87.837 calculate D2E/DX2 analytically ! ! A11 A(7,5,20) 101.9229 calculate D2E/DX2 analytically ! ! A12 A(17,5,20) 111.5789 calculate D2E/DX2 analytically ! ! A13 A(5,6,9) 107.8631 calculate D2E/DX2 analytically ! ! A14 A(5,6,18) 131.7528 calculate D2E/DX2 analytically ! ! A15 A(5,6,19) 109.2142 calculate D2E/DX2 analytically ! ! A16 A(9,6,18) 87.8448 calculate D2E/DX2 analytically ! ! A17 A(9,6,19) 101.935 calculate D2E/DX2 analytically ! ! A18 A(18,6,19) 111.569 calculate D2E/DX2 analytically ! ! A19 A(1,7,5) 97.5368 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 120.1264 calculate D2E/DX2 analytically ! ! A21 A(1,7,14) 120.0077 calculate D2E/DX2 analytically ! ! A22 A(5,7,8) 98.1027 calculate D2E/DX2 analytically ! ! A23 A(5,7,14) 95.2366 calculate D2E/DX2 analytically ! ! A24 A(8,7,14) 115.5072 calculate D2E/DX2 analytically ! ! A25 A(3,9,6) 97.5353 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 120.1206 calculate D2E/DX2 analytically ! ! A27 A(3,9,11) 120.0048 calculate D2E/DX2 analytically ! ! A28 A(6,9,10) 98.1027 calculate D2E/DX2 analytically ! ! A29 A(6,9,11) 95.2485 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 115.5117 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 107.6426 calculate D2E/DX2 analytically ! ! A32 A(9,11,13) 111.0946 calculate D2E/DX2 analytically ! ! A33 A(9,11,14) 112.8099 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.3413 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 109.2087 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.4153 calculate D2E/DX2 analytically ! ! A37 A(7,14,11) 112.8069 calculate D2E/DX2 analytically ! ! A38 A(7,14,15) 111.0931 calculate D2E/DX2 analytically ! ! A39 A(7,14,16) 107.6454 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.4166 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.2093 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3414 calculate D2E/DX2 analytically ! ! A43 A(6,19,21) 107.1295 calculate D2E/DX2 analytically ! ! A44 A(5,20,21) 107.1281 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4951 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0672 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7145 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0649 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7157 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3557 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 169.12 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -169.1309 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,9) -0.0103 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) -103.9453 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) 0.0095 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,14) 155.5262 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,5) 65.1006 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) 169.0554 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,14) -35.4279 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,6) -65.103 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,10) -169.0553 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,11) 35.438 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,6) 103.9334 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,10) -0.0189 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,11) -155.5257 calculate D2E/DX2 analytically ! ! D17 D(7,5,6,9) -0.0275 calculate D2E/DX2 analytically ! ! D18 D(7,5,6,18) -103.6021 calculate D2E/DX2 analytically ! ! D19 D(7,5,6,19) 109.9965 calculate D2E/DX2 analytically ! ! D20 D(17,5,6,9) 103.5323 calculate D2E/DX2 analytically ! ! D21 D(17,5,6,18) -0.0422 calculate D2E/DX2 analytically ! ! D22 D(17,5,6,19) -146.4437 calculate D2E/DX2 analytically ! ! D23 D(20,5,6,9) -110.0373 calculate D2E/DX2 analytically ! ! D24 D(20,5,6,18) 146.3881 calculate D2E/DX2 analytically ! ! D25 D(20,5,6,19) -0.0133 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,1) -57.2335 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,8) -179.2541 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,14) 64.0126 calculate D2E/DX2 analytically ! ! D29 D(17,5,7,1) 169.2981 calculate D2E/DX2 analytically ! ! D30 D(17,5,7,8) 47.2774 calculate D2E/DX2 analytically ! ! D31 D(17,5,7,14) -69.4558 calculate D2E/DX2 analytically ! ! D32 D(20,5,7,1) 57.6944 calculate D2E/DX2 analytically ! ! D33 D(20,5,7,8) -64.3263 calculate D2E/DX2 analytically ! ! D34 D(20,5,7,14) 178.9405 calculate D2E/DX2 analytically ! ! D35 D(6,5,20,21) 5.5669 calculate D2E/DX2 analytically ! ! D36 D(7,5,20,21) -108.3588 calculate D2E/DX2 analytically ! ! D37 D(17,5,20,21) 159.2325 calculate D2E/DX2 analytically ! ! D38 D(5,6,9,3) 57.2821 calculate D2E/DX2 analytically ! ! D39 D(5,6,9,10) 179.2964 calculate D2E/DX2 analytically ! ! D40 D(5,6,9,11) -63.9632 calculate D2E/DX2 analytically ! ! D41 D(18,6,9,3) -169.2448 calculate D2E/DX2 analytically ! ! D42 D(18,6,9,10) -47.2306 calculate D2E/DX2 analytically ! ! D43 D(18,6,9,11) 69.5098 calculate D2E/DX2 analytically ! ! D44 D(19,6,9,3) -57.6491 calculate D2E/DX2 analytically ! ! D45 D(19,6,9,10) 64.3651 calculate D2E/DX2 analytically ! ! D46 D(19,6,9,11) -178.8944 calculate D2E/DX2 analytically ! ! D47 D(5,6,19,21) -5.5459 calculate D2E/DX2 analytically ! ! D48 D(9,6,19,21) 108.388 calculate D2E/DX2 analytically ! ! D49 D(18,6,19,21) -159.1921 calculate D2E/DX2 analytically ! ! D50 D(1,7,14,11) 33.7204 calculate D2E/DX2 analytically ! ! D51 D(1,7,14,15) 158.3179 calculate D2E/DX2 analytically ! ! D52 D(1,7,14,16) -86.8306 calculate D2E/DX2 analytically ! ! D53 D(5,7,14,11) -68.1109 calculate D2E/DX2 analytically ! ! D54 D(5,7,14,15) 56.4866 calculate D2E/DX2 analytically ! ! D55 D(5,7,14,16) 171.338 calculate D2E/DX2 analytically ! ! D56 D(8,7,14,11) -169.6802 calculate D2E/DX2 analytically ! ! D57 D(8,7,14,15) -45.0827 calculate D2E/DX2 analytically ! ! D58 D(8,7,14,16) 69.7688 calculate D2E/DX2 analytically ! ! D59 D(3,9,11,12) 86.8364 calculate D2E/DX2 analytically ! ! D60 D(3,9,11,13) -158.3131 calculate D2E/DX2 analytically ! ! D61 D(3,9,11,14) -33.7139 calculate D2E/DX2 analytically ! ! D62 D(6,9,11,12) -171.3274 calculate D2E/DX2 analytically ! ! D63 D(6,9,11,13) -56.4769 calculate D2E/DX2 analytically ! ! D64 D(6,9,11,14) 68.1223 calculate D2E/DX2 analytically ! ! D65 D(10,9,11,12) -69.7512 calculate D2E/DX2 analytically ! ! D66 D(10,9,11,13) 45.0994 calculate D2E/DX2 analytically ! ! D67 D(10,9,11,14) 169.6985 calculate D2E/DX2 analytically ! ! D68 D(9,11,14,7) -0.0066 calculate D2E/DX2 analytically ! ! D69 D(9,11,14,15) -124.9732 calculate D2E/DX2 analytically ! ! D70 D(9,11,14,16) 119.6456 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,7) -119.6568 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 115.3766 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) -0.0046 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,7) 124.9632 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -0.0034 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -115.3846 calculate D2E/DX2 analytically ! ! D77 D(6,19,21,20) 8.7855 calculate D2E/DX2 analytically ! ! D78 D(6,19,21,22) 124.6839 calculate D2E/DX2 analytically ! ! D79 D(6,19,21,23) -108.192 calculate D2E/DX2 analytically ! ! D80 D(5,20,21,19) -8.7933 calculate D2E/DX2 analytically ! ! D81 D(5,20,21,22) -124.6932 calculate D2E/DX2 analytically ! ! D82 D(5,20,21,23) 108.1834 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 0.600174 0.703356 1.452843 2 1 0 0.138424 1.248400 2.270857 3 6 0 0.600414 -0.704592 1.452304 4 1 0 0.138867 -1.250432 2.269889 5 6 0 -0.622459 0.699754 -0.955809 6 6 0 -0.622510 -0.699637 -0.955894 7 6 0 0.990409 1.356588 0.291549 8 1 0 0.835860 2.429979 0.189807 9 6 0 0.990669 -1.356766 0.290424 10 1 0 0.836430 -2.430139 0.187959 11 6 0 2.081060 -0.770856 -0.574605 12 1 0 3.054659 -1.136602 -0.183077 13 1 0 2.018478 -1.156070 -1.609131 14 6 0 2.080965 0.771703 -0.573891 15 1 0 2.018397 1.157892 -1.608057 16 1 0 3.054482 1.137217 -0.181948 17 1 0 -0.294768 1.414461 -1.686310 18 1 0 -0.295408 -1.414296 -1.686726 19 8 0 -1.749294 -1.164153 -0.243984 20 8 0 -1.749331 1.164326 -0.244132 21 6 0 -2.403747 0.000108 0.328366 22 1 0 -3.449493 0.000095 -0.003521 23 1 0 -2.236777 0.000165 1.413455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086017 0.000000 3 C 1.407948 2.167404 0.000000 4 H 2.167408 2.498832 1.086007 0.000000 5 C 2.701194 3.360257 3.044111 3.845513 0.000000 6 C 3.043905 3.845230 2.700923 3.359873 1.399391 7 C 1.388380 2.157601 2.397480 3.381643 2.142120 8 H 2.152216 2.492652 3.387458 4.284620 2.536298 9 C 2.397458 3.381616 1.388379 2.157581 2.895609 10 H 3.387409 4.284545 2.152158 2.492536 3.637691 11 C 2.911506 3.993480 2.510989 3.477535 3.101133 12 H 3.476518 4.496049 2.980675 3.812065 4.182166 13 H 3.852887 4.936637 3.403986 4.311454 3.293245 14 C 2.510989 3.477542 2.911519 3.993477 2.731216 15 H 3.403978 4.311434 3.852964 4.936712 2.758521 16 H 2.980672 3.812087 3.476419 4.495907 3.782873 17 H 3.340789 3.984269 3.891354 4.789698 1.073228 18 H 3.891454 4.789637 3.340612 3.983748 2.260621 19 O 3.447726 3.963372 2.934232 3.145179 2.291419 20 O 2.934688 3.145768 3.448485 3.964423 1.411436 21 C 3.283679 3.434259 3.284025 3.434858 2.304690 22 H 4.360662 4.427664 4.360935 4.428153 3.064065 23 H 2.923067 2.816879 2.923670 2.818006 2.951078 6 7 8 9 10 6 C 0.000000 7 C 2.895804 0.000000 8 H 3.637852 1.089222 0.000000 9 C 2.141839 2.713354 3.791244 0.000000 10 H 2.536049 3.791272 4.860118 1.089228 0.000000 11 C 2.731253 2.542786 3.518550 1.510138 2.209938 12 H 3.782824 3.271451 4.216943 2.129021 2.594503 13 H 2.758599 3.314055 4.182644 2.169096 2.500004 14 C 3.101539 1.510096 2.209842 2.542866 3.518675 15 H 3.293952 2.169042 2.499783 3.314206 4.182904 16 H 4.182499 2.129019 2.594556 3.271454 4.216944 17 H 2.260604 2.359440 2.414417 3.638616 4.424188 18 H 1.073242 3.639326 4.424883 2.359327 2.414009 19 O 1.411465 3.761237 4.448481 2.798230 2.911231 20 O 2.291438 2.798231 2.910909 3.761550 4.448937 21 C 2.304728 3.655364 4.051978 3.655763 4.052723 22 H 3.064061 4.651867 4.930108 4.652152 4.930704 23 H 2.951168 3.676042 4.103950 3.676801 4.105219 11 12 13 14 15 11 C 0.000000 12 H 1.111287 0.000000 13 H 1.105690 1.762861 0.000000 14 C 1.542559 2.177715 2.189049 0.000000 15 H 2.189068 2.892941 2.313962 1.105693 0.000000 16 H 2.177722 2.273819 2.892978 1.111285 1.762863 17 H 3.414097 4.470603 3.459002 2.700874 2.328666 18 H 2.701560 3.682529 2.329543 3.415281 3.460641 19 O 3.864661 4.804418 4.007468 4.304331 4.631208 20 O 4.304188 5.326943 4.630750 3.864461 4.007007 21 C 4.639314 5.598918 4.964546 4.639188 4.964429 22 H 5.613156 6.605173 5.814930 5.613080 5.814882 23 H 4.815659 5.642734 5.346036 4.815362 5.345687 16 17 18 19 20 16 H 0.000000 17 H 3.682044 0.000000 18 H 4.471727 2.828757 0.000000 19 O 5.326952 3.293205 2.063458 0.000000 20 O 4.804292 2.063540 3.293063 2.328479 0.000000 21 C 5.598723 3.241467 3.241331 1.453065 1.453072 22 H 6.605042 3.845062 3.844728 2.074602 2.074579 23 H 5.642306 3.921757 3.921828 2.083358 2.083379 21 22 23 21 C 0.000000 22 H 1.097148 0.000000 23 H 1.097860 1.865074 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 -0.600174 -0.703356 1.452843 2 1 0 -0.138424 -1.248400 2.270857 3 6 0 -0.600414 0.704592 1.452304 4 1 0 -0.138867 1.250432 2.269889 5 6 0 0.622459 -0.699754 -0.955809 6 6 0 0.622510 0.699637 -0.955894 7 6 0 -0.990409 -1.356588 0.291549 8 1 0 -0.835860 -2.429979 0.189807 9 6 0 -0.990669 1.356766 0.290424 10 1 0 -0.836430 2.430139 0.187959 11 6 0 -2.081060 0.770856 -0.574605 12 1 0 -3.054659 1.136602 -0.183077 13 1 0 -2.018478 1.156070 -1.609131 14 6 0 -2.080965 -0.771703 -0.573891 15 1 0 -2.018397 -1.157892 -1.608057 16 1 0 -3.054482 -1.137217 -0.181948 17 1 0 0.294768 -1.414461 -1.686310 18 1 0 0.295408 1.414296 -1.686726 19 8 0 1.749294 1.164153 -0.243984 20 8 0 1.749331 -1.164326 -0.244132 21 6 0 2.403747 -0.000108 0.328366 22 1 0 3.449493 -0.000095 -0.003521 23 1 0 2.236777 -0.000165 1.413455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532832 1.0814433 0.9943195 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 658.6036239712 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) = -500.485117049 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= 1.36D-01 1.63D-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= 2.36D-02 4.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.20D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.73D-10 4.97D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.97D-13 8.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.07D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18713 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16847 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50100 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45585 -0.44311 -0.42536 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34230 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27338 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11332 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18607 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31325 0.32774 0.36081 0.43472 Alpha virt. eigenvalues -- 0.46753 0.47746 0.49768 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53578 0.53752 0.56729 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64149 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70222 0.72661 0.74489 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81620 0.83723 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86488 0.88057 Alpha virt. eigenvalues -- 0.88422 0.89238 0.89326 0.90782 0.93826 Alpha virt. eigenvalues -- 0.94484 0.95440 0.96255 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08627 1.12201 1.14496 1.14721 Alpha virt. eigenvalues -- 1.19664 1.22465 1.23181 1.24547 1.29731 Alpha virt. eigenvalues -- 1.34484 1.37470 1.43128 1.44005 1.46359 Alpha virt. eigenvalues -- 1.47635 1.48046 1.54387 1.58074 1.63311 Alpha virt. eigenvalues -- 1.65284 1.65749 1.71049 1.72676 1.75632 Alpha virt. eigenvalues -- 1.76376 1.78706 1.85415 1.86722 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98522 1.99429 Alpha virt. eigenvalues -- 2.01706 2.02779 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12027 2.15198 2.17237 2.19866 2.24166 Alpha virt. eigenvalues -- 2.24899 2.28814 2.29750 2.31931 2.32809 Alpha virt. eigenvalues -- 2.36712 2.40698 2.41053 2.44795 2.45849 Alpha virt. eigenvalues -- 2.46219 2.51498 2.54838 2.59468 2.63289 Alpha virt. eigenvalues -- 2.65852 2.68550 2.69542 2.70087 2.73512 Alpha virt. eigenvalues -- 2.75550 2.83975 2.85338 2.86962 2.93928 Alpha virt. eigenvalues -- 3.12529 3.13296 4.01595 4.11853 4.15136 Alpha virt. eigenvalues -- 4.24724 4.28717 4.39004 4.42126 4.46475 Alpha virt. eigenvalues -- 4.52189 4.64573 4.89264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882622 0.368952 0.551387 -0.050668 -0.021674 -0.036066 2 H 0.368952 0.612713 -0.050676 -0.007234 0.000660 0.000524 3 C 0.551387 -0.050676 4.882670 0.368952 -0.036089 -0.021727 4 H -0.050668 -0.007234 0.368952 0.612701 0.000523 0.000657 5 C -0.021674 0.000660 -0.036089 0.000523 4.932008 0.471457 6 C -0.036066 0.000524 -0.021727 0.000657 0.471457 4.931997 7 C 0.527989 -0.050521 -0.040479 0.005936 0.159106 -0.012646 8 H -0.036891 -0.007363 0.006847 -0.000140 -0.014492 0.001637 9 C -0.040479 0.005937 0.527939 -0.050515 -0.012650 0.159159 10 H 0.006847 -0.000140 -0.036892 -0.007364 0.001639 -0.014498 11 C -0.029306 -0.000132 -0.024931 0.005176 -0.012992 -0.025155 12 H 0.002366 0.000006 -0.006289 -0.000024 0.000493 0.002910 13 H 0.000771 0.000015 0.004049 -0.000175 0.000642 -0.006424 14 C -0.024944 0.005175 -0.029295 -0.000131 -0.025142 -0.012978 15 H 0.004049 -0.000175 0.000770 0.000015 -0.006437 0.000641 16 H -0.006289 -0.000024 0.002366 0.000005 0.002911 0.000493 17 H 0.000169 -0.000176 0.001387 0.000013 0.367976 -0.040671 18 H 0.001386 0.000013 0.000170 -0.000176 -0.040668 0.367990 19 O 0.002953 -0.000046 0.003107 0.000094 -0.036305 0.226613 20 O 0.003095 0.000092 0.002953 -0.000045 0.226607 -0.036316 21 C -0.000117 -0.000237 -0.000116 -0.000235 -0.053328 -0.053344 22 H 0.000462 -0.000005 0.000462 -0.000005 0.004159 0.004158 23 H -0.000762 0.001132 -0.000771 0.001127 0.003743 0.003750 7 8 9 10 11 12 1 C 0.527989 -0.036891 -0.040479 0.006847 -0.029306 0.002366 2 H -0.050521 -0.007363 0.005937 -0.000140 -0.000132 0.000006 3 C -0.040479 0.006847 0.527939 -0.036892 -0.024931 -0.006289 4 H 0.005936 -0.000140 -0.050515 -0.007364 0.005176 -0.000024 5 C 0.159106 -0.014492 -0.012650 0.001639 -0.012992 0.000493 6 C -0.012646 0.001637 0.159159 -0.014498 -0.025155 0.002910 7 C 5.034189 0.361980 -0.023553 0.000279 -0.038512 0.002072 8 H 0.361980 0.607338 0.000278 -0.000004 0.005495 -0.000119 9 C -0.023553 0.000278 5.034257 0.361975 0.365881 -0.033019 10 H 0.000279 -0.000004 0.361975 0.607349 -0.051160 -0.000898 11 C -0.038512 0.005495 0.365881 -0.051160 5.086106 0.363284 12 H 0.002072 -0.000119 -0.033019 -0.000898 0.363284 0.608921 13 H 0.002020 -0.000179 -0.039161 -0.001364 0.359010 -0.042680 14 C 0.365909 -0.051170 -0.038506 0.005492 0.334345 -0.035435 15 H -0.039161 -0.001366 0.002020 -0.000179 -0.030679 0.004904 16 H -0.033028 -0.000897 0.002072 -0.000119 -0.035441 -0.011027 17 H -0.034837 -0.000544 0.002270 -0.000062 0.000142 0.000025 18 H 0.002270 -0.000062 -0.034854 -0.000546 -0.002552 -0.000343 19 O -0.000168 -0.000020 -0.032969 0.001668 0.000866 -0.000042 20 O -0.032967 0.001672 -0.000165 -0.000020 0.000257 -0.000001 21 C 0.000361 -0.000118 0.000363 -0.000118 -0.000034 0.000001 22 H -0.000134 0.000001 -0.000134 0.000001 0.000005 0.000000 23 H 0.001406 -0.000006 0.001405 -0.000006 -0.000039 0.000002 13 14 15 16 17 18 1 C 0.000771 -0.024944 0.004049 -0.006289 0.000169 0.001386 2 H 0.000015 0.005175 -0.000175 -0.000024 -0.000176 0.000013 3 C 0.004049 -0.029295 0.000770 0.002366 0.001387 0.000170 4 H -0.000175 -0.000131 0.000015 0.000005 0.000013 -0.000176 5 C 0.000642 -0.025142 -0.006437 0.002911 0.367976 -0.040668 6 C -0.006424 -0.012978 0.000641 0.000493 -0.040671 0.367990 7 C 0.002020 0.365909 -0.039161 -0.033028 -0.034837 0.002270 8 H -0.000179 -0.051170 -0.001366 -0.000897 -0.000544 -0.000062 9 C -0.039161 -0.038506 0.002020 0.002072 0.002270 -0.034854 10 H -0.001364 0.005492 -0.000179 -0.000119 -0.000062 -0.000546 11 C 0.359010 0.334345 -0.030679 -0.035441 0.000142 -0.002552 12 H -0.042680 -0.035435 0.004904 -0.011027 0.000025 -0.000343 13 H 0.627269 -0.030679 -0.012257 0.004906 -0.000587 0.008627 14 C -0.030679 5.086055 0.359024 0.363284 -0.002549 0.000142 15 H -0.012257 0.359024 0.627265 -0.042684 0.008636 -0.000586 16 H 0.004906 0.363284 -0.042684 0.608941 -0.000344 0.000025 17 H -0.000587 -0.002549 0.008636 -0.000344 0.562656 -0.001620 18 H 0.008627 0.000142 -0.000586 0.000025 -0.001620 0.562671 19 O 0.000186 0.000257 -0.000005 -0.000001 0.002059 -0.034811 20 O -0.000005 0.000865 0.000187 -0.000042 -0.034803 0.002057 21 C -0.000011 -0.000034 -0.000011 0.000001 0.005552 0.005552 22 H 0.000000 0.000005 0.000000 0.000000 0.000065 0.000066 23 H -0.000003 -0.000039 -0.000003 0.000002 -0.000345 -0.000345 19 20 21 22 23 1 C 0.002953 0.003095 -0.000117 0.000462 -0.000762 2 H -0.000046 0.000092 -0.000237 -0.000005 0.001132 3 C 0.003107 0.002953 -0.000116 0.000462 -0.000771 4 H 0.000094 -0.000045 -0.000235 -0.000005 0.001127 5 C -0.036305 0.226607 -0.053328 0.004159 0.003743 6 C 0.226613 -0.036316 -0.053344 0.004158 0.003750 7 C -0.000168 -0.032967 0.000361 -0.000134 0.001406 8 H -0.000020 0.001672 -0.000118 0.000001 -0.000006 9 C -0.032969 -0.000165 0.000363 -0.000134 0.001405 10 H 0.001668 -0.000020 -0.000118 0.000001 -0.000006 11 C 0.000866 0.000257 -0.000034 0.000005 -0.000039 12 H -0.000042 -0.000001 0.000001 0.000000 0.000002 13 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 14 C 0.000257 0.000865 -0.000034 0.000005 -0.000039 15 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 16 H -0.000001 -0.000042 0.000001 0.000000 0.000002 17 H 0.002059 -0.034803 0.005552 0.000065 -0.000345 18 H -0.034811 0.002057 0.005552 0.000066 -0.000345 19 O 8.234585 -0.040880 0.250638 -0.037525 -0.044675 20 O -0.040880 8.234582 0.250638 -0.037528 -0.044670 21 C 0.250638 0.250638 4.669280 0.355675 0.361524 22 H -0.037525 -0.037528 0.355675 0.620014 -0.059675 23 H -0.044675 -0.044670 0.361524 -0.059675 0.626125 Mulliken charges: 1 1 C -0.105854 2 H 0.121508 3 C -0.105794 4 H 0.121512 5 C 0.087851 6 C 0.087839 7 C -0.157512 8 H 0.128123 9 C -0.157551 10 H 0.128119 11 C -0.269634 12 H 0.144893 13 H 0.126028 14 C -0.269651 15 H 0.126029 16 H 0.144888 17 H 0.165588 18 H 0.165593 19 O -0.495583 20 O -0.495564 21 C 0.208117 22 H 0.149932 23 H 0.151123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015654 3 C 0.015718 5 C 0.253438 6 C 0.253432 7 C -0.029389 9 C -0.029432 11 C 0.001287 14 C 0.001267 19 O -0.495583 20 O -0.495564 21 C 0.509172 APT charges: 1 1 C -0.497517 2 H 0.489240 3 C -0.497379 4 H 0.489288 5 C -0.353605 6 C -0.353829 7 C -0.482110 8 H 0.466481 9 C -0.482190 10 H 0.466511 11 C -0.945914 12 H 0.558171 13 H 0.407755 14 C -0.945871 15 H 0.407767 16 H 0.558147 17 H 0.483132 18 H 0.483270 19 O -0.333016 20 O -0.333016 21 C -0.524116 22 H 0.634503 23 H 0.304298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008276 3 C -0.008091 5 C 0.129527 6 C 0.129442 7 C -0.015629 9 C -0.015680 11 C 0.020012 14 C 0.020042 19 O -0.333016 20 O -0.333016 21 C 0.414685 Electronic spatial extent (au): = 1410.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4386 Y= -0.0002 Z= -0.6639 Tot= 0.7957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6270 YY= -66.2821 ZZ= -62.7804 XY= 0.0010 XZ= 3.8753 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0638 YY= -1.7190 ZZ= 1.7828 XY= 0.0010 XZ= 3.8753 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3693 YYY= 0.0017 ZZZ= -3.1501 XYY= -4.3875 XXY= -0.0012 XXZ= 2.3049 XZZ= 9.7977 YZZ= 0.0008 YYZ= -2.9589 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6467 YYYY= -455.1768 ZZZZ= -374.2307 XXXY= -0.0013 XXXZ= 9.5985 YYYX= 0.0026 YYYZ= -0.0006 ZZZX= 10.5840 ZZZY= -0.0006 XXYY= -266.3724 XXZZ= -239.5903 YYZZ= -133.3035 XXYZ= -0.0050 YYXZ= 2.6235 ZZXY= 0.0037 N-N= 6.586036239712D+02 E-N=-2.482275940182D+03 KE= 4.957889092872D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.808 -0.011 173.592 -16.431 0.005 165.689 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 0.004992932 -0.015261887 0.013674538 2 1 -0.001481223 0.000389140 -0.000143955 3 6 0.004983602 0.015258820 0.013695800 4 1 -0.001484168 -0.000388832 -0.000140030 5 6 -0.004287143 0.014609297 0.020496540 6 6 -0.004277226 -0.014627414 0.020478848 7 6 -0.011031326 -0.001651659 -0.018263155 8 1 0.001646347 0.000154699 0.003618516 9 6 -0.011028354 0.001667742 -0.018264303 10 1 0.001658747 -0.000153800 0.003610469 11 6 0.014041579 -0.008930296 -0.000101712 12 1 -0.005672310 0.002518573 -0.003750629 13 1 -0.000767780 -0.000230725 0.004953785 14 6 0.014043898 0.008914475 -0.000090435 15 1 -0.000763220 0.000221189 0.004955161 16 1 -0.005669080 -0.002515729 -0.003751148 17 1 -0.000377415 -0.003908376 -0.011775112 18 1 -0.000362451 0.003921971 -0.011771856 19 8 -0.003983359 0.018075844 -0.000466652 20 8 -0.003989747 -0.018065963 -0.000461937 21 6 0.022866167 0.000001490 -0.021306751 22 1 -0.000557483 0.000000450 0.007629163 23 1 -0.008500986 0.000000992 -0.002825145 ------------------------------------------------------------------- Cartesian Forces: Max 0.022866167 RMS 0.009297186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483426 RMS 0.003590832 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 0.00243 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09515 Eigenvalues --- 0.09586 0.10109 0.10658 0.10977 0.11817 Eigenvalues --- 0.11896 0.12702 0.14578 0.18653 0.19123 Eigenvalues --- 0.23560 0.25505 0.25892 0.26150 0.28651 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32175 0.32741 0.33971 0.35270 0.35273 Eigenvalues --- 0.35974 0.36063 0.37419 0.38794 0.39132 Eigenvalues --- 0.41539 0.41725 0.43879 Eigenvectors required to have negative eigenvalues: R10 R7 D24 D22 D49 1 0.55190 0.55183 0.18638 -0.18627 -0.14239 D37 R6 D13 D10 D7 1 0.14230 -0.13197 -0.12183 0.12183 0.12042 RFO step: Lambda0=4.222535174D-03 Lambda=-1.19705674D-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)= 0.03930303 RMS(Int)= 0.00049640 Iteration 2 RMS(Cart)= 0.00048857 RMS(Int)= 0.00016064 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R2 2.66064 -0.01158 0.00000 0.00279 0.00250 2.66314 R3 2.62366 0.01189 0.00000 -0.00456 -0.00470 2.61896 R4 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R5 2.62366 0.01190 0.00000 -0.00455 -0.00469 2.61897 R6 2.64447 0.00246 0.00000 -0.02297 -0.02281 2.62166 R7 4.04802 0.00083 0.00000 0.18360 0.18372 4.23174 R8 2.02811 0.00530 0.00000 0.00887 0.00887 2.03697 R9 2.66723 -0.00892 0.00000 -0.03074 -0.03082 2.63640 R10 4.04749 0.00083 0.00000 0.18364 0.18377 4.23125 R11 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R12 2.66728 -0.00893 0.00000 -0.03076 -0.03084 2.63644 R13 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R14 2.85367 0.00361 0.00000 0.00564 0.00559 2.85926 R15 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R16 2.85375 0.00359 0.00000 0.00559 0.00555 2.85929 R17 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R18 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R19 2.91501 0.00339 0.00000 0.01878 0.01866 2.93368 R20 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R21 2.10002 -0.00712 0.00000 -0.01744 -0.01744 2.08258 R22 2.74589 -0.01548 0.00000 -0.04367 -0.04347 2.70243 R23 2.74591 -0.01548 0.00000 -0.04369 -0.04349 2.70242 R24 2.07331 -0.00178 0.00000 0.00230 0.00230 2.07561 R25 2.07466 -0.00409 0.00000 -0.00195 -0.00195 2.07271 A1 2.09698 0.00015 0.00000 -0.00216 -0.00228 2.09470 A2 2.10994 -0.00012 0.00000 -0.00753 -0.00761 2.10233 A3 2.06024 -0.00029 0.00000 0.00498 0.00482 2.06506 A4 2.09700 0.00015 0.00000 -0.00217 -0.00229 2.09471 A5 2.06021 -0.00030 0.00000 0.00497 0.00481 2.06502 A6 2.10992 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A7 1.88251 -0.00062 0.00000 -0.00887 -0.00865 1.87386 A8 2.29951 -0.00319 0.00000 -0.03809 -0.03817 2.26134 A9 1.90620 -0.00306 0.00000 -0.00134 -0.00142 1.90478 A10 1.53304 0.00226 0.00000 0.00137 0.00053 1.53358 A11 1.77889 0.00558 0.00000 0.01671 0.01663 1.79552 A12 1.94742 0.00301 0.00000 0.03828 0.03841 1.98583 A13 1.88257 -0.00061 0.00000 -0.00882 -0.00860 1.87396 A14 2.29952 -0.00319 0.00000 -0.03812 -0.03820 2.26132 A15 1.90615 -0.00307 0.00000 -0.00136 -0.00144 1.90471 A16 1.53318 0.00226 0.00000 0.00128 0.00045 1.53363 A17 1.77910 0.00558 0.00000 0.01669 0.01660 1.79571 A18 1.94725 0.00302 0.00000 0.03836 0.03849 1.98574 A19 1.70234 0.00253 0.00000 0.00320 0.00321 1.70555 A20 2.09660 -0.00077 0.00000 -0.00756 -0.00770 2.08890 A21 2.09453 0.00005 0.00000 0.00582 0.00596 2.10049 A22 1.71221 0.00001 0.00000 0.00310 0.00329 1.71551 A23 1.66219 0.00102 0.00000 -0.01264 -0.01280 1.64939 A24 2.01598 -0.00078 0.00000 0.00433 0.00432 2.02030 A25 1.70231 0.00252 0.00000 0.00320 0.00321 1.70552 A26 2.09650 -0.00076 0.00000 -0.00750 -0.00764 2.08886 A27 2.09448 0.00006 0.00000 0.00586 0.00601 2.10048 A28 1.71222 0.00002 0.00000 0.00311 0.00329 1.71551 A29 1.66240 0.00102 0.00000 -0.01268 -0.01285 1.64955 A30 2.01606 -0.00079 0.00000 0.00425 0.00424 2.02030 A31 1.87872 0.00169 0.00000 0.00319 0.00325 1.88197 A32 1.93897 -0.00149 0.00000 -0.00835 -0.00828 1.93069 A33 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96839 A34 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A35 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A36 1.92711 0.00171 0.00000 0.00920 0.00919 1.93630 A37 1.96885 -0.00151 0.00000 -0.00029 -0.00049 1.96836 A38 1.93894 -0.00149 0.00000 -0.00833 -0.00826 1.93068 A39 1.87877 0.00169 0.00000 0.00318 0.00324 1.88200 A40 1.92713 0.00171 0.00000 0.00917 0.00916 1.93630 A41 1.90606 0.00023 0.00000 -0.00331 -0.00317 1.90289 A42 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A43 1.86976 0.00120 0.00000 -0.00281 -0.00281 1.86695 A44 1.86974 0.00119 0.00000 -0.00282 -0.00283 1.86691 A45 1.85869 0.00363 0.00000 0.01217 0.01207 1.87076 A46 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A47 1.89743 0.00171 0.00000 0.01534 0.01503 1.91246 A48 1.88609 0.00076 0.00000 0.01879 0.01840 1.90449 A49 1.89745 0.00171 0.00000 0.01533 0.01503 1.91247 A50 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 2.95170 -0.00154 0.00000 -0.02836 -0.02849 2.92321 D3 -2.95189 0.00155 0.00000 0.02839 0.02852 -2.92337 D4 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00015 D5 -1.81419 0.00074 0.00000 0.03457 0.03441 -1.77978 D6 0.00017 0.00214 0.00000 0.03816 0.03816 0.03833 D7 2.71444 -0.00202 0.00000 0.04612 0.04613 2.76057 D8 1.13622 -0.00079 0.00000 0.00658 0.00638 1.14260 D9 2.95057 0.00061 0.00000 0.01018 0.01013 2.96070 D10 -0.61833 -0.00355 0.00000 0.01813 0.01810 -0.60024 D11 -1.13626 0.00079 0.00000 -0.00657 -0.00636 -1.14262 D12 -2.95057 -0.00061 0.00000 -0.01018 -0.01013 -2.96070 D13 0.61851 0.00355 0.00000 -0.01816 -0.01812 0.60038 D14 1.81398 -0.00074 0.00000 -0.03453 -0.03437 1.77961 D15 -0.00033 -0.00214 0.00000 -0.03814 -0.03814 -0.03847 D16 -2.71443 0.00202 0.00000 -0.04612 -0.04613 -2.76057 D17 -0.00048 0.00000 0.00000 0.00006 0.00006 -0.00042 D18 -1.80820 -0.00091 0.00000 0.02785 0.02752 -1.78068 D19 1.91980 0.00473 0.00000 0.01445 0.01440 1.93420 D20 1.80698 0.00092 0.00000 -0.02762 -0.02729 1.77969 D21 -0.00074 0.00000 0.00000 0.00017 0.00017 -0.00057 D22 -2.55592 0.00564 0.00000 -0.01323 -0.01295 -2.56887 D23 -1.92051 -0.00472 0.00000 -0.01434 -0.01429 -1.93480 D24 2.55495 -0.00564 0.00000 0.01345 0.01317 2.56812 D25 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D26 -0.99891 0.00063 0.00000 0.00377 0.00366 -0.99525 D27 -3.12857 0.00079 0.00000 0.01006 0.01004 -3.11853 D28 1.11723 0.00137 0.00000 0.00767 0.00768 1.12491 D29 2.95481 0.00331 0.00000 0.04662 0.04657 3.00138 D30 0.82515 0.00347 0.00000 0.05291 0.05296 0.87810 D31 -1.21223 0.00405 0.00000 0.05053 0.05059 -1.16164 D32 1.00696 -0.00049 0.00000 0.00645 0.00622 1.01317 D33 -1.12271 -0.00033 0.00000 0.01275 0.01260 -1.11010 D34 3.12310 0.00025 0.00000 0.01036 0.01024 3.13334 D35 0.09716 0.00019 0.00000 -0.01354 -0.01344 0.08372 D36 -1.89122 -0.00059 0.00000 -0.01097 -0.01105 -1.90227 D37 2.77913 -0.00602 0.00000 -0.02796 -0.02805 2.75108 D38 0.99976 -0.00063 0.00000 -0.00384 -0.00373 0.99603 D39 3.12931 -0.00079 0.00000 -0.01007 -0.01006 3.11925 D40 -1.11637 -0.00138 0.00000 -0.00778 -0.00779 -1.12416 D41 -2.95388 -0.00332 0.00000 -0.04676 -0.04671 -3.00059 D42 -0.82433 -0.00347 0.00000 -0.05299 -0.05303 -0.87736 D43 1.21317 -0.00407 0.00000 -0.05070 -0.05076 1.16241 D44 -1.00617 0.00050 0.00000 -0.00652 -0.00628 -1.01245 D45 1.12338 0.00034 0.00000 -0.01275 -0.01260 1.11078 D46 -3.12230 -0.00025 0.00000 -0.01046 -0.01034 -3.13263 D47 -0.09679 -0.00019 0.00000 0.01346 0.01337 -0.08343 D48 1.89173 0.00060 0.00000 0.01093 0.01101 1.90273 D49 -2.77843 0.00602 0.00000 0.02784 0.02793 -2.75050 D50 0.58853 0.00301 0.00000 -0.01885 -0.01877 0.56976 D51 2.76317 0.00298 0.00000 -0.01340 -0.01344 2.74973 D52 -1.51548 0.00251 0.00000 -0.01668 -0.01669 -1.53217 D53 -1.18876 -0.00059 0.00000 -0.01616 -0.01596 -1.20472 D54 0.98588 -0.00062 0.00000 -0.01071 -0.01063 0.97525 D55 2.99041 -0.00109 0.00000 -0.01399 -0.01388 2.97654 D56 -2.96148 -0.00097 0.00000 -0.01409 -0.01397 -2.97544 D57 -0.78684 -0.00100 0.00000 -0.00864 -0.00864 -0.79548 D58 1.21769 -0.00147 0.00000 -0.01192 -0.01188 1.20581 D59 1.51558 -0.00251 0.00000 0.01672 0.01673 1.53231 D60 -2.76308 -0.00298 0.00000 0.01344 0.01348 -2.74960 D61 -0.58842 -0.00301 0.00000 0.01889 0.01881 -0.56961 D62 -2.99023 0.00109 0.00000 0.01401 0.01389 -2.97634 D63 -0.98571 0.00062 0.00000 0.01073 0.01064 -0.97506 D64 1.18896 0.00059 0.00000 0.01617 0.01597 1.20493 D65 -1.21739 0.00147 0.00000 0.01190 0.01186 -1.20552 D66 0.78713 0.00100 0.00000 0.00862 0.00862 0.79575 D67 2.96180 0.00097 0.00000 0.01406 0.01394 2.97574 D68 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D69 -2.18119 0.00176 0.00000 0.00408 0.00415 -2.17704 D70 2.08821 0.00132 0.00000 0.00153 0.00157 2.08978 D71 -2.08841 -0.00132 0.00000 -0.00159 -0.00163 -2.09003 D72 2.01370 0.00044 0.00000 0.00252 0.00255 2.01625 D73 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D74 2.18102 -0.00176 0.00000 -0.00415 -0.00422 2.17680 D75 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D76 -2.01384 -0.00044 0.00000 -0.00260 -0.00263 -2.01647 D77 0.15334 0.00084 0.00000 -0.02011 -0.02012 0.13322 D78 2.17614 0.00393 0.00000 0.01699 0.01727 2.19341 D79 -1.88831 -0.00396 0.00000 -0.05225 -0.05247 -1.94078 D80 -0.15347 -0.00084 0.00000 0.02014 0.02015 -0.13332 D81 -2.17631 -0.00393 0.00000 -0.01696 -0.01723 -2.19354 D82 1.88816 0.00396 0.00000 0.05228 0.05251 1.94066 Item Value Threshold Converged? Maximum Force 0.015483 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190944 0.001800 NO RMS Displacement 0.039259 0.001200 NO Predicted change in Energy=-4.002113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656603 0.704027 1.485941 2 1 0 0.179756 1.247448 2.297699 3 6 0 0.656825 -0.705244 1.485416 4 1 0 0.180163 -1.249429 2.296764 5 6 0 -0.672393 0.693751 -0.964140 6 6 0 -0.672410 -0.693570 -0.964241 7 6 0 1.032075 1.361962 0.325405 8 1 0 0.880235 2.436901 0.241757 9 6 0 1.032336 -1.362145 0.324302 10 1 0 0.880818 -2.437072 0.239871 11 6 0 2.098472 -0.775819 -0.575123 12 1 0 3.076890 -1.135220 -0.217277 13 1 0 2.001236 -1.168625 -1.598325 14 6 0 2.098395 0.776616 -0.574412 15 1 0 2.001230 1.170349 -1.597262 16 1 0 3.076736 1.135793 -0.216127 17 1 0 -0.319678 1.380388 -1.716492 18 1 0 -0.320130 -1.380093 -1.716912 19 8 0 -1.789366 -1.150855 -0.264439 20 8 0 -1.789426 1.151047 -0.264502 21 6 0 -2.441525 0.000095 0.278776 22 1 0 -3.493520 0.000079 -0.037005 23 1 0 -2.337820 0.000118 1.370693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087033 0.000000 3 C 1.409271 2.168042 0.000000 4 H 2.168045 2.496877 1.087028 0.000000 5 C 2.787335 3.416479 3.118387 3.890539 0.000000 6 C 3.118164 3.890243 2.787082 3.416141 1.387321 7 C 1.385894 2.151628 2.399954 3.381032 2.239341 8 H 2.144962 2.476362 3.386692 4.278106 2.627435 9 C 2.399927 3.381001 1.385899 2.151630 2.965281 10 H 3.386660 4.278064 2.144944 2.476333 3.696507 11 C 2.918375 4.003522 2.515780 3.485965 3.160485 12 H 3.484475 4.516148 2.990110 3.837248 4.237932 13 H 3.850657 4.932971 3.395824 4.300530 3.319477 14 C 2.515768 3.485955 2.918377 4.003514 2.799290 15 H 3.395824 4.300516 3.850738 4.933058 2.788594 16 H 2.990067 3.837223 3.484342 4.515977 3.848493 17 H 3.415577 4.047324 3.944063 4.824107 1.077920 18 H 3.944088 4.823999 3.415373 4.046846 2.234186 19 O 3.533721 4.024158 3.040463 3.232418 2.267108 20 O 3.040878 3.232931 3.534427 4.025127 1.395125 21 C 3.398701 3.535966 3.399009 3.536501 2.270644 22 H 4.476431 4.527663 4.476674 4.528101 3.049511 23 H 3.078204 2.958608 3.078733 2.959597 2.950629 6 7 8 9 10 6 C 0.000000 7 C 2.965412 0.000000 8 H 3.696619 1.088828 0.000000 9 C 2.239084 2.724108 3.802986 0.000000 10 H 2.627205 3.803006 4.873974 1.088831 0.000000 11 C 2.799279 2.553089 3.531709 1.513073 2.215097 12 H 3.848410 3.272872 4.218538 2.127206 2.593556 13 H 2.788570 3.323233 4.200281 2.161646 2.498652 14 C 3.160819 1.513056 2.215084 2.553129 3.531762 15 H 3.320130 2.161626 2.498555 3.323356 4.200461 16 H 4.238200 2.127216 2.593677 3.272817 4.218454 17 H 2.234189 2.448861 2.527993 3.676176 4.454385 18 H 1.077929 3.676736 4.454965 2.448681 2.527545 19 O 1.395142 3.823963 4.500555 2.890201 3.006422 20 O 2.267150 2.890216 3.006129 3.824286 4.501022 21 C 2.270690 3.731321 4.119889 3.731687 4.120591 22 H 3.049521 4.739946 5.014533 4.740208 5.015098 23 H 2.950713 3.781989 4.191454 3.782677 4.192647 11 12 13 14 15 11 C 0.000000 12 H 1.102055 0.000000 13 H 1.100315 1.750840 0.000000 14 C 1.552435 2.177180 2.200409 0.000000 15 H 2.200408 2.894314 2.338974 1.100313 0.000000 16 H 2.177186 2.271014 2.894393 1.102056 1.750840 17 H 3.435025 4.484708 3.449358 2.741526 2.333441 18 H 2.741981 3.721372 2.333992 3.435981 3.450766 19 O 3.918221 4.866510 4.018486 4.350393 4.640369 20 O 4.350293 5.376828 4.639944 3.918086 4.018171 21 C 4.684310 5.655786 4.962614 4.684207 4.962569 22 H 5.671152 6.670209 5.830603 5.671097 5.830628 23 H 4.906013 5.755843 5.385947 4.905751 5.385681 16 17 18 19 20 16 H 0.000000 17 H 3.721095 0.000000 18 H 4.485614 2.760481 0.000000 19 O 5.376806 3.267358 2.078674 0.000000 20 O 4.866427 2.078710 3.267262 2.301901 0.000000 21 C 5.655612 3.223126 3.223044 1.430063 1.430060 22 H 6.670098 3.846974 3.846735 2.068941 2.068917 23 H 5.755448 3.938115 3.938193 2.073450 2.073459 21 22 23 21 C 0.000000 22 H 1.098367 0.000000 23 H 1.096830 1.821333 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 -0.700143 -0.704058 1.465842 2 1 0 -0.246805 -1.247484 2.290957 3 6 0 -0.700373 0.705213 1.465332 4 1 0 -0.247227 1.249394 2.290048 5 6 0 0.698696 -0.693723 -0.945045 6 6 0 0.698692 0.693598 -0.945125 7 6 0 -1.042106 -1.361982 0.294988 8 1 0 -0.887907 -2.436917 0.215721 9 6 0 -1.042381 1.362126 0.293918 10 1 0 -0.888519 2.437056 0.213892 11 6 0 -2.082227 0.775796 -0.635774 12 1 0 -3.070528 1.135175 -0.306181 13 1 0 -1.955641 1.168618 -1.655755 14 6 0 -2.082144 -0.776639 -0.635084 15 1 0 -1.955626 -1.170356 -1.654726 16 1 0 -3.070369 -1.135838 -0.305060 17 1 0 0.367753 -1.380354 -1.707230 18 1 0 0.368170 1.380128 -1.707597 19 8 0 1.795074 1.150891 -0.213515 20 8 0 1.795175 -1.151010 -0.213610 21 6 0 2.431377 -0.000056 0.348195 22 1 0 3.492010 -0.000017 0.062769 23 1 0 2.296344 -0.000097 1.436682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375968 1.0404625 0.9660032 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 653.9178584072 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 -0.000007 0.013856 -0.000008 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) = -500.489120312 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 0.002938582 -0.004711717 0.004931407 2 1 -0.000910252 0.000057145 -0.000294031 3 6 0.002934841 0.004712312 0.004936575 4 1 -0.000911138 -0.000056909 -0.000292913 5 6 -0.000431022 0.006635418 0.006967328 6 6 -0.000434422 -0.006640500 0.006957216 7 6 -0.004627064 -0.000728984 -0.006812944 8 1 0.000905747 0.000171823 0.001930632 9 6 -0.004625846 0.000733289 -0.006809357 10 1 0.000909550 -0.000172396 0.001928514 11 6 0.004724102 -0.002885489 0.000218686 12 1 -0.001481167 0.000608028 -0.001113171 13 1 -0.000434191 -0.000037641 0.001384831 14 6 0.004724610 0.002879258 0.000223378 15 1 -0.000431469 0.000034966 0.001384853 16 1 -0.001480588 -0.000607414 -0.001112095 17 1 -0.000168916 -0.002433361 -0.004642142 18 1 -0.000157897 0.002439855 -0.004639330 19 8 -0.001787955 0.004434254 -0.000187569 20 8 -0.001787892 -0.004432105 -0.000185563 21 6 0.005964314 0.000000002 -0.006594759 22 1 -0.000464329 -0.000000105 0.002491552 23 1 -0.002967596 0.000000270 -0.000671096 ------------------------------------------------------------------- Cartesian Forces: Max 0.006967328 RMS 0.003212569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889770 RMS 0.001175584 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 --- -0.04020 0.00021 0.00190 0.00251 0.00411 Eigenvalues --- 0.01344 0.01405 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07909 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10975 0.11813 Eigenvalues --- 0.11889 0.12699 0.14576 0.18650 0.19101 Eigenvalues --- 0.23558 0.25517 0.25891 0.26143 0.28656 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32137 0.32742 0.33971 0.35270 0.35273 Eigenvalues --- 0.35974 0.36065 0.37514 0.38794 0.39130 Eigenvalues --- 0.41536 0.41741 0.43859 Eigenvectors required to have negative eigenvalues: R10 R7 D24 D22 D49 1 -0.55906 -0.55899 -0.17963 0.17954 0.14577 D37 R6 D13 D10 D7 1 -0.14569 0.12721 0.11962 -0.11961 -0.11607 RFO step: Lambda0=5.927882952D-04 Lambda=-2.37252495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506113 RMS(Int)= 0.00048827 Iteration 2 RMS(Cart)= 0.00053747 RMS(Int)= 0.00009798 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R2 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R3 2.61896 0.00389 0.00000 -0.00451 -0.00456 2.61440 R4 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R5 2.61897 0.00389 0.00000 -0.00453 -0.00458 2.61439 R6 2.62166 0.00190 0.00000 -0.01000 -0.00993 2.61172 R7 4.23174 0.00085 0.00000 0.11050 0.11054 4.34228 R8 2.03697 0.00163 0.00000 0.00461 0.00461 2.04158 R9 2.63640 -0.00146 0.00000 -0.01137 -0.01138 2.62502 R10 4.23125 0.00085 0.00000 0.11099 0.11102 4.34228 R11 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R12 2.63644 -0.00146 0.00000 -0.01142 -0.01144 2.62500 R13 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R14 2.85926 0.00122 0.00000 0.00298 0.00297 2.86224 R15 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R16 2.85929 0.00121 0.00000 0.00295 0.00294 2.86224 R17 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R18 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R19 2.93368 0.00109 0.00000 0.01024 0.01023 2.94391 R20 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R21 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R22 2.70243 -0.00360 0.00000 -0.01190 -0.01185 2.69057 R23 2.70242 -0.00360 0.00000 -0.01190 -0.01186 2.69056 R24 2.07561 -0.00027 0.00000 0.00265 0.00265 2.07826 R25 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 A1 2.09470 0.00005 0.00000 -0.00333 -0.00352 2.09117 A2 2.10233 -0.00008 0.00000 -0.00573 -0.00590 2.09643 A3 2.06506 -0.00011 0.00000 0.00317 0.00311 2.06817 A4 2.09471 0.00005 0.00000 -0.00334 -0.00353 2.09118 A5 2.06502 -0.00011 0.00000 0.00320 0.00314 2.06816 A6 2.10233 -0.00008 0.00000 -0.00574 -0.00590 2.09643 A7 1.87386 -0.00034 0.00000 -0.00516 -0.00509 1.86877 A8 2.26134 -0.00151 0.00000 -0.03794 -0.03790 2.22344 A9 1.90478 -0.00104 0.00000 0.00226 0.00213 1.90691 A10 1.53358 0.00095 0.00000 0.01037 0.01002 1.54359 A11 1.79552 0.00236 0.00000 0.01206 0.01206 1.80757 A12 1.98583 0.00117 0.00000 0.02797 0.02790 2.01373 A13 1.87396 -0.00033 0.00000 -0.00527 -0.00520 1.86876 A14 2.26132 -0.00151 0.00000 -0.03788 -0.03785 2.22347 A15 1.90471 -0.00104 0.00000 0.00232 0.00219 1.90690 A16 1.53363 0.00095 0.00000 0.01019 0.00982 1.54345 A17 1.79571 0.00236 0.00000 0.01199 0.01199 1.80770 A18 1.98574 0.00117 0.00000 0.02806 0.02800 2.01374 A19 1.70555 0.00112 0.00000 0.00243 0.00246 1.70801 A20 2.08890 -0.00032 0.00000 -0.00972 -0.00982 2.07908 A21 2.10049 -0.00011 0.00000 0.00307 0.00313 2.10363 A22 1.71551 0.00007 0.00000 0.01326 0.01335 1.72885 A23 1.64939 0.00032 0.00000 -0.00904 -0.00912 1.64026 A24 2.02030 -0.00019 0.00000 0.00408 0.00412 2.02442 A25 1.70552 0.00112 0.00000 0.00239 0.00242 1.70794 A26 2.08886 -0.00032 0.00000 -0.00967 -0.00977 2.07909 A27 2.10048 -0.00011 0.00000 0.00313 0.00319 2.10367 A28 1.71551 0.00007 0.00000 0.01325 0.01333 1.72884 A29 1.64955 0.00032 0.00000 -0.00919 -0.00928 1.64028 A30 2.02030 -0.00020 0.00000 0.00406 0.00410 2.02440 A31 1.88197 0.00060 0.00000 0.00302 0.00305 1.88501 A32 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A33 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96857 A34 1.83795 -0.00014 0.00000 0.00028 0.00027 1.83822 A35 1.90288 0.00005 0.00000 0.00062 0.00065 1.90353 A36 1.93630 0.00055 0.00000 0.00178 0.00178 1.93808 A37 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96855 A38 1.93068 -0.00058 0.00000 -0.00579 -0.00576 1.92492 A39 1.88200 0.00060 0.00000 0.00299 0.00301 1.88502 A40 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A41 1.90289 0.00005 0.00000 0.00061 0.00065 1.90354 A42 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A43 1.86695 0.00056 0.00000 -0.00232 -0.00277 1.86418 A44 1.86691 0.00056 0.00000 -0.00230 -0.00275 1.86416 A45 1.87076 0.00096 0.00000 0.00816 0.00777 1.87853 A46 1.90452 0.00032 0.00000 0.00996 0.00990 1.91442 A47 1.91246 0.00062 0.00000 0.00442 0.00446 1.91692 A48 1.90449 0.00032 0.00000 0.00998 0.00992 1.91441 A49 1.91247 0.00062 0.00000 0.00443 0.00447 1.91694 A50 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 2.92321 -0.00073 0.00000 -0.03065 -0.03071 2.89250 D3 -2.92337 0.00073 0.00000 0.03075 0.03081 -2.89257 D4 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00006 D5 -1.77978 0.00043 0.00000 0.03402 0.03396 -1.74581 D6 0.03833 0.00112 0.00000 0.04850 0.04845 0.08678 D7 2.76057 -0.00062 0.00000 0.04248 0.04250 2.80307 D8 1.14260 -0.00029 0.00000 0.00345 0.00337 1.14597 D9 2.96070 0.00040 0.00000 0.01792 0.01786 2.97856 D10 -0.60024 -0.00134 0.00000 0.01191 0.01190 -0.58834 D11 -1.14262 0.00029 0.00000 -0.00343 -0.00335 -1.14597 D12 -2.96070 -0.00040 0.00000 -0.01788 -0.01781 -2.97851 D13 0.60038 0.00134 0.00000 -0.01208 -0.01207 0.58831 D14 1.77961 -0.00043 0.00000 -0.03390 -0.03384 1.74577 D15 -0.03847 -0.00112 0.00000 -0.04835 -0.04830 -0.08677 D16 -2.76057 0.00062 0.00000 -0.04255 -0.04256 -2.80313 D17 -0.00042 0.00000 0.00000 0.00017 0.00017 -0.00025 D18 -1.78068 -0.00026 0.00000 0.00960 0.00954 -1.77114 D19 1.93420 0.00208 0.00000 0.01254 0.01250 1.94670 D20 1.77969 0.00026 0.00000 -0.00892 -0.00887 1.77082 D21 -0.00057 0.00000 0.00000 0.00051 0.00051 -0.00006 D22 -2.56887 0.00234 0.00000 0.00345 0.00346 -2.56541 D23 -1.93480 -0.00208 0.00000 -0.01231 -0.01227 -1.94707 D24 2.56812 -0.00234 0.00000 -0.00288 -0.00290 2.56523 D25 -0.00018 0.00000 0.00000 0.00006 0.00006 -0.00012 D26 -0.99525 0.00027 0.00000 0.00259 0.00255 -0.99270 D27 -3.11853 0.00031 0.00000 0.00878 0.00876 -3.10977 D28 1.12491 0.00043 0.00000 0.00429 0.00430 1.12922 D29 3.00138 0.00161 0.00000 0.04041 0.04041 3.04179 D30 0.87810 0.00164 0.00000 0.04660 0.04661 0.92472 D31 -1.16164 0.00176 0.00000 0.04211 0.04216 -1.11948 D32 1.01317 0.00004 0.00000 0.00852 0.00834 1.02152 D33 -1.11010 0.00007 0.00000 0.01471 0.01455 -1.09555 D34 3.13334 0.00019 0.00000 0.01022 0.01009 -3.13975 D35 0.08372 0.00001 0.00000 -0.03198 -0.03188 0.05184 D36 -1.90227 -0.00032 0.00000 -0.03284 -0.03281 -1.93508 D37 2.75108 -0.00276 0.00000 -0.05710 -0.05736 2.69372 D38 0.99603 -0.00028 0.00000 -0.00289 -0.00286 0.99317 D39 3.11925 -0.00031 0.00000 -0.00905 -0.00903 3.11023 D40 -1.12416 -0.00043 0.00000 -0.00461 -0.00462 -1.12878 D41 -3.00059 -0.00161 0.00000 -0.04075 -0.04075 -3.04134 D42 -0.87736 -0.00164 0.00000 -0.04691 -0.04692 -0.92428 D43 1.16241 -0.00177 0.00000 -0.04247 -0.04251 1.11990 D44 -1.01245 -0.00004 0.00000 -0.00881 -0.00864 -1.02109 D45 1.11078 -0.00007 0.00000 -0.01497 -0.01481 1.09597 D46 -3.13263 -0.00020 0.00000 -0.01053 -0.01040 3.14015 D47 -0.08343 -0.00001 0.00000 0.03188 0.03178 -0.05165 D48 1.90273 0.00032 0.00000 0.03260 0.03258 1.93531 D49 -2.75050 0.00276 0.00000 0.05665 0.05691 -2.69359 D50 0.56976 0.00117 0.00000 -0.01218 -0.01215 0.55761 D51 2.74973 0.00111 0.00000 -0.01411 -0.01411 2.73561 D52 -1.53217 0.00098 0.00000 -0.01514 -0.01513 -1.54730 D53 -1.20472 -0.00033 0.00000 -0.01010 -0.01005 -1.21477 D54 0.97525 -0.00039 0.00000 -0.01204 -0.01201 0.96324 D55 2.97654 -0.00052 0.00000 -0.01306 -0.01303 2.96351 D56 -2.97544 -0.00053 0.00000 -0.02114 -0.02114 -2.99658 D57 -0.79548 -0.00059 0.00000 -0.02308 -0.02310 -0.81858 D58 1.20581 -0.00072 0.00000 -0.02410 -0.02411 1.18170 D59 1.53231 -0.00098 0.00000 0.01530 0.01529 1.54760 D60 -2.74960 -0.00111 0.00000 0.01427 0.01427 -2.73533 D61 -0.56961 -0.00117 0.00000 0.01232 0.01230 -0.55731 D62 -2.97634 0.00052 0.00000 0.01309 0.01306 -2.96328 D63 -0.97506 0.00039 0.00000 0.01207 0.01204 -0.96302 D64 1.20493 0.00033 0.00000 0.01012 0.01006 1.21499 D65 -1.20552 0.00072 0.00000 0.02404 0.02405 -1.18147 D66 0.79575 0.00059 0.00000 0.02302 0.02303 0.81878 D67 2.97574 0.00053 0.00000 0.02107 0.02106 2.99680 D68 -0.00014 0.00000 0.00000 -0.00006 -0.00006 -0.00020 D69 -2.17704 0.00067 0.00000 0.00601 0.00603 -2.17101 D70 2.08978 0.00050 0.00000 0.00429 0.00430 2.09408 D71 -2.09003 -0.00051 0.00000 -0.00445 -0.00446 -2.09449 D72 2.01625 0.00017 0.00000 0.00162 0.00164 2.01789 D73 -0.00011 0.00000 0.00000 -0.00010 -0.00010 -0.00021 D74 2.17680 -0.00068 0.00000 -0.00617 -0.00619 2.17061 D75 -0.00011 0.00000 0.00000 -0.00009 -0.00009 -0.00020 D76 -2.01647 -0.00017 0.00000 -0.00181 -0.00182 -2.01830 D77 0.13322 0.00015 0.00000 -0.05046 -0.05045 0.08277 D78 2.19341 0.00124 0.00000 -0.02874 -0.02870 2.16471 D79 -1.94078 -0.00148 0.00000 -0.06288 -0.06286 -2.00364 D80 -0.13332 -0.00015 0.00000 0.05049 0.05049 -0.08284 D81 -2.19354 -0.00124 0.00000 0.02879 0.02875 -2.16479 D82 1.94066 0.00148 0.00000 0.06291 0.06289 2.00355 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217535 0.001800 NO RMS Displacement 0.035036 0.001200 NO Predicted change in Energy=-9.750829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705894 0.705005 1.509920 2 1 0 0.213206 1.245356 2.314807 3 6 0 0.706068 -0.706108 1.509429 4 1 0 0.213527 -1.247144 2.313946 5 6 0 -0.701444 0.691215 -0.956446 6 6 0 -0.701477 -0.690849 -0.956714 7 6 0 1.065457 1.365533 0.348697 8 1 0 0.923140 2.443194 0.286305 9 6 0 1.065729 -1.365725 0.347727 10 1 0 0.923640 -2.443371 0.284558 11 6 0 2.110407 -0.778580 -0.578563 12 1 0 3.095584 -1.137571 -0.250303 13 1 0 1.982095 -1.172520 -1.595707 14 6 0 2.110362 0.779268 -0.577893 15 1 0 1.982229 1.174068 -1.594723 16 1 0 3.095449 1.138037 -0.249120 17 1 0 -0.339035 1.347444 -1.734390 18 1 0 -0.339156 -1.346822 -1.734914 19 8 0 -1.813434 -1.149091 -0.261632 20 8 0 -1.813469 1.149256 -0.261320 21 6 0 -2.486348 0.000009 0.242287 22 1 0 -3.529987 0.000048 -0.104573 23 1 0 -2.452935 -0.000151 1.338991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087458 0.000000 3 C 1.411113 2.167893 0.000000 4 H 2.167895 2.492500 1.087457 0.000000 5 C 2.839675 3.441621 3.164513 3.910226 0.000000 6 C 3.164393 3.910037 2.839591 3.441498 1.382064 7 C 1.383482 2.146244 2.401699 3.378471 2.297835 8 H 2.136757 2.460416 3.385448 4.270067 2.693164 9 C 2.401686 3.378453 1.383475 2.146235 3.009115 10 H 3.385439 4.270051 2.136757 2.460413 3.742542 11 C 2.921548 4.008401 2.517366 3.490604 3.195246 12 H 3.493435 4.535001 2.998767 3.859227 4.273232 13 H 3.846909 4.926176 3.389344 4.291711 3.329196 14 C 2.517342 3.490581 2.921524 4.008374 2.838540 15 H 3.389375 4.291731 3.847000 4.926283 2.800473 16 H 2.998618 3.859088 3.493208 4.534740 3.887976 17 H 3.468451 4.087957 3.978904 4.840066 1.080358 18 H 3.978828 4.839911 3.468251 4.087622 2.211529 19 O 3.594869 4.059395 3.111395 3.278991 2.259650 20 O 3.111565 3.279189 3.595274 4.059980 1.389101 21 C 3.506326 3.624062 3.506532 3.624429 2.258453 22 H 4.587618 4.627709 4.587790 4.628025 3.033819 23 H 3.241090 3.100293 3.241407 3.100894 2.968963 6 7 8 9 10 6 C 0.000000 7 C 3.009130 0.000000 8 H 3.742553 1.088807 0.000000 9 C 2.297834 2.731258 3.812082 0.000000 10 H 2.693157 3.812083 4.886565 1.088807 0.000000 11 C 2.838554 2.559092 3.540823 1.514630 2.219217 12 H 3.887962 3.278070 4.222480 2.128381 2.590083 13 H 2.800335 3.326056 4.211501 2.157311 2.504154 14 C 3.195495 1.514630 2.219230 2.559107 3.540838 15 H 3.329753 2.157316 2.504120 3.326204 4.211671 16 H 4.273425 2.128380 2.590181 3.277928 4.222327 17 H 2.211512 2.512405 2.622396 3.697278 4.476693 18 H 1.080357 3.697465 4.476934 2.512261 2.622087 19 O 1.389091 3.870898 4.549020 2.950904 3.076534 20 O 2.259665 2.950782 3.076231 3.871156 4.549365 21 C 2.258463 3.806745 4.194723 3.807046 4.195225 22 H 3.033802 4.815404 5.094319 4.815654 5.094754 23 H 2.968995 3.901905 4.298368 3.902357 4.299117 11 12 13 14 15 11 C 0.000000 12 H 1.098727 0.000000 13 H 1.098287 1.746766 0.000000 14 C 1.557848 2.179965 2.204966 0.000000 15 H 2.204959 2.896670 2.346589 1.098284 0.000000 16 H 2.179968 2.275608 2.896814 1.098727 1.746769 17 H 3.443208 4.491595 3.428863 2.767645 2.331917 18 H 2.767744 3.747705 2.331945 3.443704 3.429778 19 O 3.954018 4.909045 4.023226 4.383466 4.645564 20 O 4.383378 5.415579 4.645163 3.953930 4.023171 21 C 4.733936 5.717928 4.971924 4.733887 4.972043 22 H 5.713578 6.724106 5.829361 5.713559 5.829528 23 H 5.010694 5.882656 5.445768 5.010551 5.445746 16 17 18 19 20 16 H 0.000000 17 H 3.747741 0.000000 18 H 4.492062 2.694267 0.000000 19 O 5.415556 3.252008 2.093598 0.000000 20 O 4.908946 2.093602 3.251997 2.298347 0.000000 21 C 5.717783 3.214621 3.214608 1.423790 1.423782 22 H 6.724010 3.828048 3.827985 2.071652 2.071638 23 H 5.882357 3.966139 3.966166 2.071477 2.071485 21 22 23 21 C 0.000000 22 H 1.099770 0.000000 23 H 1.097213 1.801088 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 -0.771807 -0.705219 1.471947 2 1 0 -0.315230 -1.245680 2.297782 3 6 0 -0.771981 0.705894 1.471649 4 1 0 -0.315550 1.246820 2.297259 5 6 0 0.743345 -0.691066 -0.929691 6 6 0 0.743368 0.690998 -0.929761 7 6 0 -1.079597 -1.365586 0.295850 8 1 0 -0.934640 -2.443236 0.239668 9 6 0 -1.079867 1.365673 0.295256 10 1 0 -0.935137 2.443329 0.238592 11 6 0 -2.082502 0.778650 -0.676461 12 1 0 -3.081251 1.137585 -0.392089 13 1 0 -1.909289 1.172736 -1.686871 14 6 0 -2.082463 -0.779198 -0.676010 15 1 0 -1.909431 -1.173853 -1.686226 16 1 0 -3.081134 -1.138023 -0.391223 17 1 0 0.415744 -1.347188 -1.723010 18 1 0 0.415847 1.347078 -1.723147 19 8 0 1.823455 1.149151 -0.186066 20 8 0 1.823511 -1.149196 -0.186078 21 6 0 2.473416 -0.000014 0.346988 22 1 0 3.531388 0.000005 0.046674 23 1 0 2.391481 -0.000010 1.441138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281577 1.0116685 0.9432163 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 650.1577407129 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= 0.999963 -0.000057 0.008546 0.000002 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) = -500.490148440 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 0.000394400 -0.000458298 0.000593014 2 1 0.000031049 -0.000000424 0.000052998 3 6 0.000393366 0.000461043 0.000597003 4 1 0.000031277 0.000000771 0.000052895 5 6 0.000666384 0.001228342 0.000490913 6 6 0.000669646 -0.001227709 0.000488410 7 6 -0.000537527 -0.000004450 -0.000934660 8 1 0.000220129 0.000046178 0.000260626 9 6 -0.000538252 0.000002178 -0.000937546 10 1 0.000221231 -0.000046754 0.000262429 11 6 0.000502939 -0.000110293 0.000202272 12 1 0.000050032 -0.000021877 -0.000075635 13 1 -0.000090976 0.000019429 0.000022916 14 6 0.000501735 0.000108803 0.000203325 15 1 -0.000090483 -0.000019601 0.000022618 16 1 0.000050191 0.000021849 -0.000074714 17 1 -0.000240392 -0.000254486 -0.000524189 18 1 -0.000239931 0.000256299 -0.000525784 19 8 -0.000623049 0.000156211 0.000094881 20 8 -0.000622455 -0.000157541 0.000095337 21 6 -0.000493828 0.000000514 0.000082297 22 1 -0.000063692 -0.000000266 -0.000241028 23 1 -0.000191793 0.000000079 -0.000208375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228342 RMS 0.000400830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852502 RMS 0.000235732 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03883 0.00021 0.00189 0.00246 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05463 0.07200 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09509 Eigenvalues --- 0.09514 0.10063 0.10656 0.10970 0.11802 Eigenvalues --- 0.11866 0.12691 0.14570 0.18643 0.19024 Eigenvalues --- 0.23547 0.25512 0.25890 0.26124 0.28655 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32085 0.32740 0.33969 0.35270 0.35273 Eigenvalues --- 0.35974 0.36064 0.37505 0.38794 0.39115 Eigenvalues --- 0.41531 0.41735 0.43844 Eigenvectors required to have negative eigenvalues: R7 R10 D22 D24 D37 1 -0.56210 -0.56207 0.17462 -0.17459 -0.15434 D49 R6 D10 D13 D50 1 0.15432 0.12450 -0.11764 0.11761 0.11194 RFO step: Lambda0=7.370167099D-06 Lambda=-1.89258488D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02390597 RMS(Int)= 0.00047231 Iteration 2 RMS(Cart)= 0.00056609 RMS(Int)= 0.00011816 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.61440 0.00051 0.00000 -0.00039 -0.00041 2.61399 R4 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R5 2.61439 0.00051 0.00000 -0.00034 -0.00037 2.61402 R6 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R7 4.34228 0.00050 0.00000 0.02166 0.02165 4.36393 R8 2.04158 0.00014 0.00000 0.00087 0.00087 2.04245 R9 2.62502 0.00072 0.00000 0.00069 0.00070 2.62572 R10 4.34228 0.00051 0.00000 0.02105 0.02105 4.36332 R11 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R12 2.62500 0.00072 0.00000 0.00079 0.00080 2.62580 R13 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R14 2.86224 0.00019 0.00000 0.00062 0.00065 2.86289 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 2.86224 0.00019 0.00000 0.00065 0.00068 2.86291 R17 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R18 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R19 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R22 2.69057 0.00008 0.00000 -0.00004 -0.00006 2.69051 R23 2.69056 0.00008 0.00000 0.00002 0.00000 2.69056 R24 2.07826 0.00014 0.00000 0.00205 0.00205 2.08031 R25 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07315 A1 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A2 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A3 2.06817 0.00000 0.00000 0.00067 0.00069 2.06885 A4 2.09118 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A5 2.06816 0.00000 0.00000 0.00064 0.00066 2.06881 A6 2.09643 0.00003 0.00000 0.00036 0.00035 2.09677 A7 1.86877 -0.00012 0.00000 -0.00124 -0.00123 1.86754 A8 2.22344 -0.00006 0.00000 -0.00594 -0.00587 2.21756 A9 1.90691 -0.00029 0.00000 0.00032 0.00011 1.90701 A10 1.54359 -0.00001 0.00000 0.00349 0.00345 1.54704 A11 1.80757 0.00078 0.00000 0.00157 0.00169 1.80926 A12 2.01373 0.00004 0.00000 0.00360 0.00371 2.01744 A13 1.86876 -0.00012 0.00000 -0.00107 -0.00106 1.86769 A14 2.22347 -0.00006 0.00000 -0.00607 -0.00601 2.21746 A15 1.90690 -0.00029 0.00000 0.00028 0.00007 1.90696 A16 1.54345 -0.00001 0.00000 0.00379 0.00375 1.54720 A17 1.80770 0.00078 0.00000 0.00149 0.00161 1.80931 A18 2.01374 0.00004 0.00000 0.00355 0.00365 2.01739 A19 1.70801 0.00034 0.00000 -0.00036 -0.00033 1.70769 A20 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A21 2.10363 -0.00013 0.00000 0.00028 0.00028 2.10391 A22 1.72885 -0.00001 0.00000 0.00569 0.00570 1.73455 A23 1.64026 -0.00002 0.00000 -0.00107 -0.00111 1.63916 A24 2.02442 0.00000 0.00000 -0.00024 -0.00020 2.02421 A25 1.70794 0.00034 0.00000 -0.00015 -0.00012 1.70782 A26 2.07909 -0.00001 0.00000 -0.00177 -0.00181 2.07728 A27 2.10367 -0.00013 0.00000 0.00018 0.00017 2.10384 A28 1.72884 -0.00001 0.00000 0.00569 0.00570 1.73455 A29 1.64028 -0.00002 0.00000 -0.00095 -0.00099 1.63928 A30 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02419 A31 1.88501 0.00007 0.00000 0.00081 0.00081 1.88583 A32 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92355 A33 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A34 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 A35 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A36 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A37 1.96855 0.00000 0.00000 0.00044 0.00042 1.96898 A38 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A39 1.88502 0.00007 0.00000 0.00083 0.00083 1.88585 A40 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A41 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A42 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83819 A43 1.86418 0.00037 0.00000 0.00225 0.00143 1.86561 A44 1.86416 0.00037 0.00000 0.00226 0.00144 1.86560 A45 1.87853 -0.00015 0.00000 0.00155 0.00091 1.87944 A46 1.91442 -0.00002 0.00000 0.00092 0.00108 1.91550 A47 1.91692 0.00009 0.00000 -0.00177 -0.00160 1.91532 A48 1.91441 -0.00002 0.00000 0.00093 0.00108 1.91549 A49 1.91694 0.00009 0.00000 -0.00182 -0.00166 1.91528 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 2.89250 -0.00002 0.00000 0.00245 0.00243 2.89493 D3 -2.89257 0.00002 0.00000 -0.00245 -0.00244 -2.89501 D4 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D5 -1.74581 -0.00005 0.00000 -0.00105 -0.00108 -1.74689 D6 0.08678 0.00014 0.00000 0.00494 0.00494 0.09171 D7 2.80307 -0.00020 0.00000 0.00036 0.00037 2.80344 D8 1.14597 -0.00008 0.00000 0.00129 0.00125 1.14722 D9 2.97856 0.00011 0.00000 0.00728 0.00726 2.98582 D10 -0.58834 -0.00023 0.00000 0.00270 0.00270 -0.58564 D11 -1.14597 0.00008 0.00000 -0.00132 -0.00128 -1.14725 D12 -2.97851 -0.00011 0.00000 -0.00743 -0.00741 -2.98591 D13 0.58831 0.00023 0.00000 -0.00250 -0.00249 0.58582 D14 1.74577 0.00005 0.00000 0.00102 0.00104 1.74681 D15 -0.08677 -0.00014 0.00000 -0.00509 -0.00509 -0.09186 D16 -2.80313 0.00020 0.00000 -0.00016 -0.00017 -2.80331 D17 -0.00025 0.00000 0.00000 0.00030 0.00030 0.00005 D18 -1.77114 0.00014 0.00000 -0.00103 -0.00102 -1.77216 D19 1.94670 0.00071 0.00000 0.00163 0.00167 1.94837 D20 1.77082 -0.00014 0.00000 0.00116 0.00115 1.77198 D21 -0.00006 0.00000 0.00000 -0.00018 -0.00017 -0.00024 D22 -2.56541 0.00058 0.00000 0.00248 0.00252 -2.56289 D23 -1.94707 -0.00071 0.00000 -0.00104 -0.00109 -1.94816 D24 2.56523 -0.00058 0.00000 -0.00238 -0.00241 2.56281 D25 -0.00012 0.00000 0.00000 0.00028 0.00028 0.00016 D26 -0.99270 0.00011 0.00000 -0.00009 -0.00005 -0.99275 D27 -3.10977 0.00003 0.00000 0.00036 0.00042 -3.10935 D28 1.12922 0.00003 0.00000 -0.00008 -0.00005 1.12917 D29 3.04179 0.00020 0.00000 0.00521 0.00519 3.04698 D30 0.92472 0.00012 0.00000 0.00566 0.00566 0.93038 D31 -1.11948 0.00012 0.00000 0.00523 0.00520 -1.11428 D32 1.02152 0.00009 0.00000 0.00047 0.00033 1.02184 D33 -1.09555 0.00001 0.00000 0.00092 0.00079 -1.09476 D34 -3.13975 0.00001 0.00000 0.00048 0.00033 -3.13942 D35 0.05184 -0.00006 0.00000 -0.04205 -0.04205 0.00979 D36 -1.93508 -0.00019 0.00000 -0.04154 -0.04152 -1.97660 D37 2.69372 -0.00058 0.00000 -0.04731 -0.04736 2.64635 D38 0.99317 -0.00011 0.00000 -0.00046 -0.00050 0.99267 D39 3.11023 -0.00003 0.00000 -0.00089 -0.00094 3.10929 D40 -1.12878 -0.00003 0.00000 -0.00042 -0.00045 -1.12923 D41 -3.04134 -0.00020 0.00000 -0.00576 -0.00574 -3.04708 D42 -0.92428 -0.00012 0.00000 -0.00619 -0.00619 -0.93047 D43 1.11990 -0.00012 0.00000 -0.00572 -0.00569 1.11421 D44 -1.02109 -0.00009 0.00000 -0.00101 -0.00087 -1.02195 D45 1.09597 -0.00001 0.00000 -0.00143 -0.00131 1.09466 D46 3.14015 -0.00001 0.00000 -0.00097 -0.00081 3.13933 D47 -0.05165 0.00006 0.00000 0.04161 0.04161 -0.01004 D48 1.93531 0.00018 0.00000 0.04123 0.04121 1.97652 D49 -2.69359 0.00058 0.00000 0.04729 0.04735 -2.64624 D50 0.55761 0.00022 0.00000 -0.00284 -0.00285 0.55476 D51 2.73561 0.00020 0.00000 -0.00495 -0.00495 2.73066 D52 -1.54730 0.00020 0.00000 -0.00526 -0.00526 -1.55256 D53 -1.21477 -0.00014 0.00000 -0.00182 -0.00184 -1.21661 D54 0.96324 -0.00016 0.00000 -0.00393 -0.00394 0.95930 D55 2.96351 -0.00016 0.00000 -0.00424 -0.00425 2.95926 D56 -2.99658 -0.00011 0.00000 -0.00764 -0.00765 -3.00424 D57 -0.81858 -0.00014 0.00000 -0.00975 -0.00975 -0.82833 D58 1.18170 -0.00013 0.00000 -0.01007 -0.01007 1.17163 D59 1.54760 -0.00020 0.00000 0.00465 0.00465 1.55225 D60 -2.73533 -0.00020 0.00000 0.00437 0.00437 -2.73096 D61 -0.55731 -0.00022 0.00000 0.00223 0.00224 -0.55507 D62 -2.96328 0.00016 0.00000 0.00392 0.00392 -2.95936 D63 -0.96302 0.00016 0.00000 0.00363 0.00364 -0.95938 D64 1.21499 0.00014 0.00000 0.00150 0.00151 1.21651 D65 -1.18147 0.00014 0.00000 0.00980 0.00980 -1.17167 D66 0.81878 0.00014 0.00000 0.00951 0.00951 0.82830 D67 2.99680 0.00011 0.00000 0.00738 0.00739 3.00419 D68 -0.00020 0.00000 0.00000 0.00038 0.00038 0.00018 D69 -2.17101 0.00007 0.00000 0.00267 0.00267 -2.16834 D70 2.09408 0.00007 0.00000 0.00257 0.00257 2.09665 D71 -2.09449 -0.00007 0.00000 -0.00179 -0.00178 -2.09627 D72 2.01789 0.00000 0.00000 0.00050 0.00050 2.01839 D73 -0.00021 0.00000 0.00000 0.00041 0.00041 0.00020 D74 2.17061 -0.00007 0.00000 -0.00192 -0.00191 2.16870 D75 -0.00020 0.00000 0.00000 0.00037 0.00037 0.00017 D76 -2.01830 0.00000 0.00000 0.00028 0.00028 -2.01802 D77 0.08277 -0.00009 0.00000 -0.06687 -0.06686 0.01591 D78 2.16471 -0.00022 0.00000 -0.06431 -0.06440 2.10030 D79 -2.00364 -0.00016 0.00000 -0.06458 -0.06448 -2.06812 D80 -0.08284 0.00009 0.00000 0.06703 0.06702 -0.01582 D81 -2.16479 0.00022 0.00000 0.06448 0.06458 -2.10021 D82 2.00355 0.00016 0.00000 0.06478 0.06468 2.06824 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178518 0.001800 NO RMS Displacement 0.023864 0.001200 NO Predicted change in Energy=-9.467598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729046 0.705297 1.518126 2 1 0 0.244679 1.245266 2.328312 3 6 0 0.729026 -0.706192 1.517643 4 1 0 0.244658 -1.246712 2.327458 5 6 0 -0.708518 0.691450 -0.941810 6 6 0 -0.708370 -0.690862 -0.942238 7 6 0 1.079276 1.366500 0.354696 8 1 0 0.942075 2.445234 0.298410 9 6 0 1.079173 -1.366573 0.353700 10 1 0 0.942025 -2.445277 0.296697 11 6 0 2.114514 -0.778837 -0.583224 12 1 0 3.103263 -1.139129 -0.267137 13 1 0 1.973553 -1.171835 -1.599087 14 6 0 2.114471 0.779390 -0.582757 15 1 0 1.973312 1.173000 -1.598357 16 1 0 3.103270 1.139534 -0.266648 17 1 0 -0.351993 1.343044 -1.726977 18 1 0 -0.351862 -1.341809 -1.727958 19 8 0 -1.815580 -1.149558 -0.239082 20 8 0 -1.815662 1.149527 -0.238227 21 6 0 -2.517347 -0.000227 0.223140 22 1 0 -3.540105 -0.000114 -0.184102 23 1 0 -2.547403 -0.000615 1.319790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087464 0.000000 3 C 1.411490 2.167940 0.000000 4 H 2.167946 2.491978 1.087463 0.000000 5 C 2.849222 3.450940 3.173144 3.918307 0.000000 6 C 3.173140 3.918340 2.849097 3.450817 1.382312 7 C 1.383264 2.146254 2.402327 3.378943 2.309291 8 H 2.135526 2.459021 3.385766 4.270117 2.708941 9 C 2.402316 3.378930 1.383281 2.146276 3.018218 10 H 3.385759 4.270111 2.135531 2.459038 3.754630 11 C 2.921959 4.008779 2.517637 3.491037 3.203098 12 H 3.496567 4.537972 3.001646 3.862010 4.282041 13 H 3.845704 4.925022 3.388167 4.290972 3.331268 14 C 2.517658 3.491057 2.922002 4.008821 2.847089 15 H 3.388128 4.290934 3.845656 4.924965 2.802705 16 H 3.001820 3.862193 3.496775 4.538196 3.896966 17 H 3.479377 4.100116 3.986920 4.847812 1.080820 18 H 3.986988 4.847901 3.479404 4.100156 2.208931 19 O 3.606022 4.070794 3.123727 3.292590 2.260249 20 O 3.123725 3.292612 3.605858 4.070580 1.389472 21 C 3.565644 3.689416 3.565537 3.689248 2.259953 22 H 4.649822 4.710392 4.649727 4.710241 3.011689 23 H 3.357494 3.219481 3.357375 3.219279 2.995878 6 7 8 9 10 6 C 0.000000 7 C 3.018353 0.000000 8 H 3.754767 1.088880 0.000000 9 C 2.308972 2.733073 3.814672 0.000000 10 H 2.708640 3.814688 4.890511 1.088881 0.000000 11 C 2.846981 2.560056 3.542108 1.514988 2.219461 12 H 3.896825 3.280454 4.223534 2.129345 2.587446 13 H 2.802766 3.325680 4.212795 2.156668 2.505932 14 C 3.203014 1.514974 2.219461 2.560068 3.542110 15 H 3.331050 2.156655 2.505944 3.325574 4.212684 16 H 4.281982 2.129351 2.587452 3.280605 4.223649 17 H 2.208981 2.526350 2.644169 3.703982 4.485656 18 H 1.080827 3.704125 4.485771 2.526218 2.644052 19 O 1.389512 3.881148 4.562465 2.962783 3.093595 20 O 2.260257 2.962989 3.093857 3.880877 4.562192 21 C 2.259973 3.849798 4.237162 3.849533 4.236854 22 H 3.011748 4.847331 5.128595 4.847079 5.128302 23 H 2.995873 3.994146 4.381991 3.993898 4.381689 11 12 13 14 15 11 C 0.000000 12 H 1.098793 0.000000 13 H 1.098315 1.746827 0.000000 14 C 1.558227 2.181293 2.204556 0.000000 15 H 2.204564 2.897391 2.344836 1.098316 0.000000 16 H 2.181286 2.278664 2.897254 1.098796 1.746818 17 H 3.448798 4.497901 3.427702 2.776759 2.335059 18 H 2.776754 3.756722 2.335177 3.448735 3.427462 19 O 3.962512 4.918934 4.025871 4.391384 4.647323 20 O 4.391343 5.425367 4.647452 3.962531 4.025771 21 C 4.765562 5.755755 4.986116 4.765607 4.986013 22 H 5.721925 6.740815 5.811673 5.721956 5.811547 23 H 5.095150 5.978676 5.507326 5.095209 5.507251 16 17 18 19 20 16 H 0.000000 17 H 3.756703 0.000000 18 H 4.497825 2.684854 0.000000 19 O 5.425476 3.250997 2.096708 0.000000 20 O 4.919025 2.096700 3.250964 2.299085 0.000000 21 C 5.755891 3.208752 3.208731 1.423758 1.423781 22 H 6.740923 3.787954 3.787946 2.073218 2.073236 23 H 5.978865 3.988487 3.988480 2.070197 2.070190 21 22 23 21 C 0.000000 22 H 1.100855 0.000000 23 H 1.097062 1.801985 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 -0.795436 -0.705875 1.472171 2 1 0 -0.348684 -1.246224 2.303443 3 6 0 -0.795306 0.705615 1.472290 4 1 0 -0.348470 1.245754 2.303652 5 6 0 0.753191 -0.691105 -0.919398 6 6 0 0.753147 0.691208 -0.919244 7 6 0 -1.092099 -1.366559 0.293652 8 1 0 -0.952533 -2.445280 0.243245 9 6 0 -1.091785 1.366515 0.293825 10 1 0 -0.952106 2.445232 0.243616 11 6 0 -2.083202 0.779258 -0.689745 12 1 0 -3.085358 1.139496 -0.419082 13 1 0 -1.895879 1.172674 -1.697926 14 6 0 -2.083276 -0.778969 -0.689940 15 1 0 -1.895815 -1.172161 -1.698184 16 1 0 -3.085527 -1.139167 -0.419563 17 1 0 0.432929 -1.342338 -1.720335 18 1 0 0.433007 1.342515 -1.720179 19 8 0 1.827049 1.149517 -0.165964 20 8 0 1.826951 -1.149568 -0.166085 21 6 0 2.506859 -0.000066 0.327398 22 1 0 3.547181 -0.000089 -0.032616 23 1 0 2.486700 -0.000144 1.424274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293513 1.0021419 0.9343051 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 648.8482563106 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 -0.000132 0.002193 0.000035 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) = -500.490275982 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000114493 0.000065343 -0.000096017 2 1 -0.000004553 0.000016237 -0.000026341 3 6 0.000113625 -0.000067126 -0.000100563 4 1 -0.000005772 -0.000015770 -0.000026754 5 6 -0.000084000 -0.000198214 -0.000082768 6 6 -0.000099362 0.000197639 -0.000092263 7 6 0.000049845 0.000024462 0.000086825 8 1 -0.000001547 -0.000012461 -0.000033931 9 6 0.000056362 -0.000021884 0.000092930 10 1 -0.000003415 0.000012963 -0.000035148 11 6 -0.000071788 0.000079097 -0.000036105 12 1 -0.000041585 0.000015450 0.000016595 13 1 0.000024790 0.000015056 0.000009487 14 6 -0.000065870 -0.000080413 -0.000035624 15 1 0.000024700 -0.000015336 0.000009830 16 1 -0.000042028 -0.000015274 0.000016287 17 1 0.000047586 0.000072156 0.000103617 18 1 0.000048298 -0.000072538 0.000105412 19 8 0.000061548 0.000157825 0.000188469 20 8 0.000048399 -0.000160469 0.000188270 21 6 -0.000013935 0.000002911 0.000304379 22 1 0.000007250 0.000000226 -0.000180378 23 1 -0.000163043 0.000000121 -0.000376209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376209 RMS 0.000099402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371198 RMS 0.000069840 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03892 0.00021 0.00084 0.00189 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07931 0.08524 0.09190 0.09503 Eigenvalues --- 0.09512 0.10051 0.10655 0.10968 0.11803 Eigenvalues --- 0.11869 0.12686 0.14569 0.18639 0.19001 Eigenvalues --- 0.23517 0.25511 0.25890 0.26093 0.28655 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31906 Eigenvalues --- 0.32073 0.32721 0.33950 0.35270 0.35273 Eigenvalues --- 0.35974 0.36064 0.37483 0.38794 0.39112 Eigenvalues --- 0.41529 0.41721 0.43834 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D37 1 0.56185 0.56184 -0.17440 0.17435 0.15275 D49 R6 D10 D13 D50 1 -0.15274 -0.12460 0.11761 -0.11759 -0.11189 RFO step: Lambda0=2.221354990D-07 Lambda=-1.55910899D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03925821 RMS(Int)= 0.00174379 Iteration 2 RMS(Cart)= 0.00210267 RMS(Int)= 0.00049410 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00049409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.61399 -0.00015 0.00000 0.00016 0.00008 2.61407 R4 2.05501 -0.00001 0.00000 -0.00033 -0.00033 2.05468 R5 2.61402 -0.00015 0.00000 -0.00016 -0.00024 2.61378 R6 2.61219 -0.00010 0.00000 0.00000 -0.00003 2.61217 R7 4.36393 0.00002 0.00000 -0.00586 -0.00590 4.35803 R8 2.04245 -0.00002 0.00000 0.00061 0.00061 2.04307 R9 2.62572 0.00005 0.00000 0.00038 0.00042 2.62614 R10 4.36332 0.00002 0.00000 -0.00011 -0.00015 4.36317 R11 2.04247 -0.00002 0.00000 0.00049 0.00049 2.04296 R12 2.62580 0.00005 0.00000 -0.00034 -0.00032 2.62548 R13 2.05768 -0.00001 0.00000 0.00009 0.00009 2.05778 R14 2.86289 -0.00005 0.00000 -0.00002 0.00009 2.86298 R15 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05776 R16 2.86291 -0.00005 0.00000 -0.00025 -0.00014 2.86277 R17 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R18 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00060 2.94403 R20 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07558 R21 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07622 R22 2.69051 -0.00011 0.00000 -0.00250 -0.00259 2.68792 R23 2.69056 -0.00012 0.00000 -0.00291 -0.00299 2.68757 R24 2.08031 0.00006 0.00000 0.00400 0.00400 2.08432 R25 2.07315 -0.00037 0.00000 -0.00251 -0.00251 2.07063 A1 2.09069 0.00002 0.00000 0.00053 0.00047 2.09116 A2 2.09676 -0.00003 0.00000 0.00047 0.00043 2.09719 A3 2.06885 0.00000 0.00000 -0.00034 -0.00026 2.06859 A4 2.09070 0.00002 0.00000 0.00042 0.00037 2.09107 A5 2.06881 0.00000 0.00000 0.00002 0.00010 2.06892 A6 2.09677 -0.00003 0.00000 0.00031 0.00027 2.09705 A7 1.86754 0.00000 0.00000 0.00081 0.00083 1.86838 A8 2.21756 0.00009 0.00000 0.00033 0.00057 2.21813 A9 1.90701 -0.00006 0.00000 -0.00094 -0.00182 1.90520 A10 1.54704 -0.00014 0.00000 -0.00007 -0.00018 1.54687 A11 1.80926 0.00018 0.00000 -0.00665 -0.00612 1.80314 A12 2.01744 -0.00004 0.00000 0.00375 0.00421 2.02165 A13 1.86769 0.00000 0.00000 -0.00062 -0.00060 1.86710 A14 2.21746 0.00009 0.00000 0.00136 0.00159 2.21905 A15 1.90696 -0.00005 0.00000 -0.00047 -0.00137 1.90560 A16 1.54720 -0.00014 0.00000 -0.00191 -0.00202 1.54518 A17 1.80931 0.00017 0.00000 -0.00689 -0.00636 1.80295 A18 2.01739 -0.00004 0.00000 0.00430 0.00476 2.02215 A19 1.70769 0.00006 0.00000 -0.00229 -0.00217 1.70552 A20 2.07730 0.00002 0.00000 -0.00018 -0.00028 2.07702 A21 2.10391 -0.00002 0.00000 0.00033 0.00029 2.10420 A22 1.73455 0.00000 0.00000 0.00165 0.00168 1.73624 A23 1.63916 -0.00007 0.00000 0.00279 0.00262 1.64178 A24 2.02421 0.00000 0.00000 -0.00100 -0.00085 2.02336 A25 1.70782 0.00006 0.00000 -0.00362 -0.00350 1.70432 A26 2.07728 0.00002 0.00000 0.00000 -0.00010 2.07718 A27 2.10384 -0.00002 0.00000 0.00104 0.00100 2.10484 A28 1.73455 0.00000 0.00000 0.00173 0.00176 1.73630 A29 1.63928 -0.00007 0.00000 0.00154 0.00138 1.64066 A30 2.02419 0.00000 0.00000 -0.00083 -0.00068 2.02351 A31 1.88583 -0.00003 0.00000 0.00015 0.00017 1.88600 A32 1.92355 0.00002 0.00000 -0.00023 -0.00021 1.92334 A33 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A34 1.83820 0.00001 0.00000 -0.00019 -0.00019 1.83801 A35 1.90481 0.00000 0.00000 0.00026 0.00024 1.90505 A36 1.93702 -0.00001 0.00000 -0.00001 0.00003 1.93705 A37 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96894 A38 1.92355 0.00002 0.00000 -0.00018 -0.00017 1.92338 A39 1.88585 -0.00002 0.00000 -0.00009 -0.00007 1.88578 A40 1.93703 -0.00001 0.00000 -0.00011 -0.00007 1.93696 A41 1.90480 0.00000 0.00000 0.00036 0.00035 1.90514 A42 1.83819 0.00001 0.00000 0.00001 0.00000 1.83819 A43 1.86561 0.00011 0.00000 0.00170 -0.00173 1.86388 A44 1.86560 0.00011 0.00000 0.00177 -0.00161 1.86399 A45 1.87944 -0.00010 0.00000 0.00054 -0.00213 1.87731 A46 1.91550 -0.00001 0.00000 0.00206 0.00269 1.91818 A47 1.91532 0.00006 0.00000 -0.00218 -0.00147 1.91384 A48 1.91549 -0.00001 0.00000 0.00207 0.00270 1.91819 A49 1.91528 0.00006 0.00000 -0.00178 -0.00108 1.91420 A50 1.92233 0.00000 0.00000 -0.00069 -0.00073 1.92160 D1 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D2 2.89493 -0.00002 0.00000 0.00350 0.00345 2.89838 D3 -2.89501 0.00002 0.00000 -0.00298 -0.00293 -2.89793 D4 -0.00006 0.00000 0.00000 0.00049 0.00049 0.00043 D5 -1.74689 -0.00003 0.00000 -0.00096 -0.00105 -1.74794 D6 0.09171 0.00001 0.00000 -0.00047 -0.00048 0.09124 D7 2.80344 0.00002 0.00000 -0.00292 -0.00288 2.80056 D8 1.14722 -0.00004 0.00000 0.00207 0.00193 1.14915 D9 2.98582 0.00000 0.00000 0.00256 0.00250 2.98832 D10 -0.58564 0.00000 0.00000 0.00011 0.00010 -0.58554 D11 -1.14725 0.00004 0.00000 -0.00172 -0.00157 -1.14882 D12 -2.98591 0.00000 0.00000 -0.00154 -0.00148 -2.98739 D13 0.58582 0.00000 0.00000 -0.00189 -0.00188 0.58394 D14 1.74681 0.00003 0.00000 0.00178 0.00187 1.74868 D15 -0.09186 -0.00001 0.00000 0.00195 0.00197 -0.08989 D16 -2.80331 -0.00002 0.00000 0.00160 0.00156 -2.80174 D17 0.00005 0.00000 0.00000 -0.00081 -0.00081 -0.00076 D18 -1.77216 0.00015 0.00000 0.00163 0.00165 -1.77051 D19 1.94837 0.00018 0.00000 -0.00931 -0.00910 1.93927 D20 1.77198 -0.00014 0.00000 -0.00007 -0.00009 1.77189 D21 -0.00024 0.00000 0.00000 0.00237 0.00237 0.00213 D22 -2.56289 0.00003 0.00000 -0.00857 -0.00838 -2.57126 D23 -1.94816 -0.00018 0.00000 0.00692 0.00670 -1.94146 D24 2.56281 -0.00003 0.00000 0.00936 0.00916 2.57197 D25 0.00016 0.00000 0.00000 -0.00158 -0.00158 -0.00143 D26 -0.99275 0.00003 0.00000 -0.00080 -0.00064 -0.99340 D27 -3.10935 0.00000 0.00000 -0.00041 -0.00019 -3.10954 D28 1.12917 0.00001 0.00000 -0.00027 -0.00017 1.12900 D29 3.04698 -0.00001 0.00000 -0.00130 -0.00136 3.04562 D30 0.93038 -0.00004 0.00000 -0.00092 -0.00091 0.92947 D31 -1.11428 -0.00003 0.00000 -0.00077 -0.00089 -1.11517 D32 1.02184 0.00005 0.00000 -0.00454 -0.00511 1.01673 D33 -1.09476 0.00001 0.00000 -0.00416 -0.00466 -1.09941 D34 -3.13942 0.00002 0.00000 -0.00402 -0.00464 3.13913 D35 0.00979 -0.00006 0.00000 -0.08451 -0.08441 -0.07462 D36 -1.97660 -0.00013 0.00000 -0.08179 -0.08163 -2.05823 D37 2.64635 -0.00005 0.00000 -0.07944 -0.07953 2.56682 D38 0.99267 -0.00003 0.00000 0.00217 0.00202 0.99469 D39 3.10929 0.00000 0.00000 0.00162 0.00140 3.11068 D40 -1.12923 -0.00001 0.00000 0.00140 0.00129 -1.12794 D41 -3.04708 0.00001 0.00000 0.00278 0.00284 -3.04424 D42 -0.93047 0.00004 0.00000 0.00223 0.00222 -0.92825 D43 1.11421 0.00003 0.00000 0.00200 0.00211 1.11632 D44 -1.02195 -0.00005 0.00000 0.00609 0.00667 -1.01529 D45 1.09466 -0.00002 0.00000 0.00554 0.00605 1.10071 D46 3.13933 -0.00003 0.00000 0.00531 0.00594 -3.13791 D47 -0.01004 0.00007 0.00000 0.08701 0.08690 0.07686 D48 1.97652 0.00013 0.00000 0.08273 0.08257 2.05909 D49 -2.64624 0.00005 0.00000 0.07832 0.07839 -2.56785 D50 0.55476 0.00000 0.00000 0.00091 0.00088 0.55563 D51 2.73066 0.00001 0.00000 0.00063 0.00063 2.73129 D52 -1.55256 0.00001 0.00000 0.00050 0.00051 -1.55206 D53 -1.21661 -0.00003 0.00000 0.00182 0.00176 -1.21485 D54 0.95930 -0.00002 0.00000 0.00155 0.00151 0.96081 D55 2.95926 -0.00001 0.00000 0.00141 0.00139 2.96065 D56 -3.00424 0.00001 0.00000 -0.00130 -0.00133 -3.00557 D57 -0.82833 0.00002 0.00000 -0.00157 -0.00158 -0.82991 D58 1.17163 0.00002 0.00000 -0.00170 -0.00170 1.16993 D59 1.55225 -0.00001 0.00000 0.00309 0.00309 1.55534 D60 -2.73096 -0.00001 0.00000 0.00284 0.00284 -2.72813 D61 -0.55507 0.00000 0.00000 0.00266 0.00269 -0.55238 D62 -2.95936 0.00002 0.00000 -0.00002 0.00001 -2.95935 D63 -0.95938 0.00002 0.00000 -0.00027 -0.00024 -0.95962 D64 1.21651 0.00003 0.00000 -0.00045 -0.00039 1.21612 D65 -1.17167 -0.00002 0.00000 0.00257 0.00258 -1.16910 D66 0.82830 -0.00002 0.00000 0.00232 0.00233 0.83062 D67 3.00419 -0.00001 0.00000 0.00214 0.00218 3.00637 D68 0.00018 0.00000 0.00000 -0.00209 -0.00209 -0.00191 D69 -2.16834 -0.00003 0.00000 -0.00177 -0.00179 -2.17013 D70 2.09665 -0.00002 0.00000 -0.00194 -0.00196 2.09469 D71 -2.09627 0.00002 0.00000 -0.00246 -0.00244 -2.09871 D72 2.01839 0.00000 0.00000 -0.00215 -0.00214 2.01625 D73 0.00020 0.00000 0.00000 -0.00231 -0.00231 -0.00212 D74 2.16870 0.00003 0.00000 -0.00239 -0.00237 2.16632 D75 0.00017 0.00000 0.00000 -0.00207 -0.00207 -0.00190 D76 -2.01802 0.00000 0.00000 -0.00224 -0.00224 -2.02027 D77 0.01591 -0.00011 0.00000 -0.13768 -0.13759 -0.12168 D78 2.10030 -0.00019 0.00000 -0.13370 -0.13408 1.96622 D79 -2.06812 -0.00016 0.00000 -0.13463 -0.13421 -2.20233 D80 -0.01582 0.00010 0.00000 0.13675 0.13665 0.12084 D81 -2.10021 0.00019 0.00000 0.13277 0.13314 -1.96706 D82 2.06824 0.00016 0.00000 0.13344 0.13302 2.20125 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.299719 0.001800 NO RMS Displacement 0.039144 0.001200 NO Predicted change in Energy=-8.963657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757674 0.704884 1.524884 2 1 0 0.285721 1.244972 2.342037 3 6 0 0.758509 -0.706414 1.524496 4 1 0 0.287150 -1.247428 2.341393 5 6 0 -0.711956 0.691317 -0.910055 6 6 0 -0.712855 -0.690981 -0.910506 7 6 0 1.093056 1.365915 0.356940 8 1 0 0.956686 2.444931 0.303123 9 6 0 1.095075 -1.366733 0.356670 10 1 0 0.959145 -2.445758 0.302078 11 6 0 2.116787 -0.778591 -0.594726 12 1 0 3.109940 -1.139232 -0.293467 13 1 0 1.960949 -1.171151 -1.608639 14 6 0 2.116712 0.779320 -0.593498 15 1 0 1.962757 1.173365 -1.607106 16 1 0 3.109137 1.139668 -0.289585 17 1 0 -0.367601 1.343350 -1.700716 18 1 0 -0.367922 -1.343704 -1.700266 19 8 0 -1.803322 -1.147022 -0.180309 20 8 0 -1.803297 1.147891 -0.180831 21 6 0 -2.553855 0.000645 0.197512 22 1 0 -3.526983 0.000563 -0.321690 23 1 0 -2.706007 0.000694 1.282629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087279 0.000000 3 C 1.411299 2.167905 0.000000 4 H 2.167858 2.492401 1.087289 0.000000 5 C 2.844103 3.446447 3.169063 3.915210 0.000000 6 C 3.168914 3.914601 2.845063 3.447389 1.382298 7 C 1.383306 2.146399 2.402011 3.378921 2.306171 8 H 2.135431 2.459120 3.385558 4.270403 2.707642 9 C 2.402116 3.379015 1.383154 2.146184 3.017536 10 H 3.385615 4.270412 2.135387 2.458939 3.755407 11 C 2.922436 4.009014 2.518180 3.491157 3.203412 12 H 3.498617 4.539441 3.003589 3.862944 4.282287 13 H 3.845302 4.924620 3.387976 4.290709 3.331850 14 C 2.517948 3.490949 2.921989 4.008565 2.847686 15 H 3.388371 4.291073 3.845870 4.925297 2.805768 16 H 3.001784 3.861114 3.496335 4.536946 3.897018 17 H 3.475396 4.096384 3.983924 4.845563 1.081144 18 H 3.983123 4.844451 3.474777 4.095534 2.210000 19 O 3.591092 4.055609 3.108613 3.277062 2.259004 20 O 3.108744 3.276932 3.592971 4.058218 1.389696 21 C 3.636494 3.769685 3.637660 3.771633 2.257504 22 H 4.718494 4.814635 4.719498 4.816337 2.957650 23 H 3.542832 3.408960 3.544203 3.411419 3.043200 6 7 8 9 10 6 C 0.000000 7 C 3.016381 0.000000 8 H 3.754225 1.088930 0.000000 9 C 2.308893 2.732649 3.814551 0.000000 10 H 2.710200 3.814419 4.890689 1.088922 0.000000 11 C 2.848556 2.559805 3.541619 1.514913 2.218972 12 H 3.898132 3.281252 4.223582 2.129347 2.586040 13 H 2.804850 3.324672 4.211820 2.156486 2.505808 14 C 3.204486 1.515024 2.218974 2.559709 3.541630 15 H 3.334657 2.156602 2.505600 3.325866 4.213106 16 H 4.283041 2.129264 2.586128 3.279655 4.222298 17 H 2.209556 2.523485 2.642458 3.703621 4.486511 18 H 1.081086 3.702511 4.485745 2.524257 2.642917 19 O 1.389344 3.872014 4.555598 2.955896 3.090410 20 O 2.258969 2.953911 3.087723 3.874635 4.558355 21 C 2.257284 3.897350 4.278970 3.899966 4.282171 22 H 2.957068 4.865130 5.144766 4.867555 5.147710 23 H 3.043175 4.141692 4.510992 4.144331 4.514416 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 H 1.098367 1.746677 0.000000 14 C 1.557912 2.181139 2.204340 0.000000 15 H 2.204262 2.896512 2.344517 1.098351 0.000000 16 H 2.181190 2.278903 2.897952 1.098690 1.746764 17 H 3.449353 4.498540 3.428315 2.777746 2.338424 18 H 2.777652 3.757182 2.337051 3.450445 3.431673 19 O 3.959133 4.914571 4.026219 4.387275 4.647934 20 O 4.387448 5.420657 4.646089 3.958865 4.027167 21 C 4.801015 5.798185 5.001874 4.800648 5.003169 22 H 5.703839 6.734143 5.757304 5.703651 5.758907 23 H 5.233650 6.132598 5.613656 5.233042 5.614542 16 17 18 19 20 16 H 0.000000 17 H 3.757723 0.000000 18 H 4.499677 2.687054 0.000000 19 O 5.419699 3.251905 2.099839 0.000000 20 O 4.913644 2.099876 3.252234 2.294913 0.000000 21 C 5.796905 3.191525 3.191729 1.422388 1.422200 22 H 6.733252 3.699525 3.699620 2.075560 2.075403 23 H 6.130662 4.021345 4.021407 2.066950 2.067042 21 22 23 21 C 0.000000 22 H 1.102973 0.000000 23 H 1.095732 1.802177 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 -0.809960 -0.704220 1.471301 2 1 0 -0.370845 -1.243624 2.307002 3 6 0 -0.811297 0.707077 1.469997 4 1 0 -0.373163 1.248775 2.304742 5 6 0 0.755809 -0.691563 -0.902964 6 6 0 0.756218 0.690734 -0.904243 7 6 0 -1.098151 -1.366095 0.291300 8 1 0 -0.959343 -2.445090 0.243651 9 6 0 -1.101161 1.366552 0.289239 10 1 0 -0.963555 2.445596 0.239449 11 6 0 -2.083816 0.777429 -0.701863 12 1 0 -3.088349 1.137864 -0.440764 13 1 0 -1.887723 1.169431 -1.708983 14 6 0 -2.083218 -0.780482 -0.699658 15 1 0 -1.888730 -1.175085 -1.706057 16 1 0 -3.086864 -1.141033 -0.435427 17 1 0 0.443570 -1.344214 -1.706347 18 1 0 0.442886 1.342840 -1.707566 19 8 0 1.816461 1.147649 -0.131332 20 8 0 1.817300 -1.147264 -0.130418 21 6 0 2.551715 0.000507 0.276902 22 1 0 3.544818 0.000654 -0.202992 23 1 0 2.660377 0.001180 1.367233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398391 0.9975219 0.9284452 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 648.5635207285 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 0.000500 0.000515 -0.000194 Ang= 0.09 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) = -500.490422533 A.U. after 12 cycles NFock= 12 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 0.000103103 0.000194288 -0.000161004 2 1 -0.000137384 -0.000005312 -0.000062839 3 6 0.000111323 -0.000179406 -0.000113873 4 1 -0.000129877 0.000003365 -0.000060599 5 6 0.000049235 0.000041985 -0.000623240 6 6 0.000190977 -0.000037293 -0.000552559 7 6 0.000045585 0.000040130 0.000168872 8 1 -0.000045656 -0.000014890 -0.000018769 9 6 -0.000006864 -0.000059829 0.000115087 10 1 -0.000026192 0.000010417 -0.000006261 11 6 -0.000183832 0.000075510 -0.000064429 12 1 -0.000007970 -0.000024252 0.000032406 13 1 -0.000008479 0.000021733 0.000006690 14 6 -0.000228714 -0.000067493 -0.000068354 15 1 -0.000007297 -0.000020770 0.000004766 16 1 -0.000003479 0.000023368 0.000033956 17 1 0.000201683 -0.000014583 0.000091394 18 1 0.000185454 0.000019701 0.000072165 19 8 -0.000231035 -0.000456276 0.000783126 20 8 -0.000120711 0.000477781 0.000788656 21 6 -0.000056473 -0.000028047 0.000164834 22 1 0.000218490 -0.000004045 -0.000313073 23 1 0.000088113 0.000003920 -0.000216954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788656 RMS 0.000213120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466949 RMS 0.000106309 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09507 0.10038 0.10655 0.10963 0.11804 Eigenvalues --- 0.11872 0.12669 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25889 0.25956 0.28654 Eigenvalues --- 0.29609 0.29902 0.30413 0.31512 0.31906 Eigenvalues --- 0.32030 0.32720 0.33947 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37400 0.38793 0.39099 Eigenvalues --- 0.41526 0.41660 0.43832 Eigenvectors required to have negative eigenvalues: R7 R10 D24 D22 D37 1 0.56178 0.56170 0.17478 -0.17476 0.15240 D49 R6 D13 D10 D61 1 -0.15229 -0.12436 -0.11766 0.11764 0.11194 RFO step: Lambda0=5.834936270D-09 Lambda=-4.52554566D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05916584 RMS(Int)= 0.03278184 Iteration 2 RMS(Cart)= 0.04440856 RMS(Int)= 0.00459285 Iteration 3 RMS(Cart)= 0.00274216 RMS(Int)= 0.00389005 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00389005 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00389005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 0.00001 0.00000 -0.00074 -0.00074 2.05391 R2 2.66697 0.00019 0.00000 -0.00036 -0.00132 2.66565 R3 2.61407 -0.00017 0.00000 -0.00256 -0.00302 2.61105 R4 2.05468 0.00001 0.00000 -0.00095 -0.00095 2.05373 R5 2.61378 -0.00014 0.00000 0.00017 -0.00030 2.61348 R6 2.61217 0.00020 0.00000 0.00169 0.00118 2.61334 R7 4.35803 -0.00028 0.00000 0.00228 0.00186 4.35989 R8 2.04307 -0.00001 0.00000 0.00079 0.00079 2.04386 R9 2.62614 0.00040 0.00000 0.00406 0.00408 2.63022 R10 4.36317 -0.00028 0.00000 -0.04318 -0.04354 4.31963 R11 2.04296 -0.00001 0.00000 0.00179 0.00179 2.04475 R12 2.62548 0.00047 0.00000 0.01015 0.01065 2.63613 R13 2.05778 -0.00001 0.00000 0.00005 0.00005 2.05783 R14 2.86298 -0.00011 0.00000 -0.00173 -0.00085 2.86213 R15 2.05776 -0.00001 0.00000 0.00022 0.00022 2.05798 R16 2.86277 -0.00009 0.00000 0.00011 0.00100 2.86378 R17 2.07627 0.00001 0.00000 -0.00009 -0.00009 2.07618 R18 2.07561 -0.00001 0.00000 0.00008 0.00008 2.07570 R19 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R20 2.07558 -0.00001 0.00000 0.00028 0.00028 2.07586 R21 2.07622 0.00001 0.00000 0.00034 0.00034 2.07656 R22 2.68792 0.00005 0.00000 -0.00671 -0.00717 2.68076 R23 2.68757 0.00009 0.00000 -0.00320 -0.00405 2.68352 R24 2.08432 -0.00005 0.00000 0.00949 0.00949 2.09381 R25 2.07063 -0.00023 0.00000 -0.00722 -0.00722 2.06342 A1 2.09116 0.00000 0.00000 -0.00090 -0.00132 2.08984 A2 2.09719 -0.00003 0.00000 -0.00064 -0.00094 2.09626 A3 2.06859 0.00002 0.00000 0.00133 0.00197 2.07056 A4 2.09107 0.00001 0.00000 -0.00013 -0.00055 2.09052 A5 2.06892 0.00001 0.00000 -0.00154 -0.00092 2.06800 A6 2.09705 -0.00003 0.00000 0.00050 0.00020 2.09725 A7 1.86838 0.00001 0.00000 -0.00485 -0.00452 1.86385 A8 2.21813 -0.00001 0.00000 0.00801 0.00929 2.22742 A9 1.90520 0.00006 0.00000 -0.00323 -0.01055 1.89464 A10 1.54687 -0.00002 0.00000 -0.00970 -0.01011 1.53675 A11 1.80314 -0.00020 0.00000 -0.03171 -0.02736 1.77578 A12 2.02165 0.00005 0.00000 0.02061 0.02402 2.04567 A13 1.86710 0.00001 0.00000 0.00685 0.00704 1.87414 A14 2.21905 -0.00001 0.00000 -0.00037 0.00105 2.22011 A15 1.90560 0.00005 0.00000 -0.00729 -0.01410 1.89149 A16 1.54518 -0.00001 0.00000 0.00575 0.00523 1.55041 A17 1.80295 -0.00018 0.00000 -0.02943 -0.02486 1.77808 A18 2.02215 0.00006 0.00000 0.01606 0.01971 2.04186 A19 1.70552 -0.00004 0.00000 -0.01662 -0.01581 1.68971 A20 2.07702 0.00001 0.00000 0.00002 -0.00076 2.07626 A21 2.10420 0.00000 0.00000 0.00570 0.00530 2.10950 A22 1.73624 -0.00001 0.00000 0.00054 0.00083 1.73707 A23 1.64178 -0.00005 0.00000 0.00175 0.00051 1.64228 A24 2.02336 0.00003 0.00000 0.00055 0.00165 2.02501 A25 1.70432 -0.00004 0.00000 -0.00620 -0.00539 1.69893 A26 2.07718 0.00001 0.00000 -0.00156 -0.00225 2.07493 A27 2.10484 -0.00001 0.00000 0.00063 0.00027 2.10511 A28 1.73630 0.00000 0.00000 0.00087 0.00114 1.73745 A29 1.64066 -0.00005 0.00000 0.01059 0.00936 1.65002 A30 2.02351 0.00004 0.00000 -0.00111 -0.00001 2.02350 A31 1.88600 -0.00004 0.00000 0.00000 0.00009 1.88608 A32 1.92334 0.00000 0.00000 -0.00109 -0.00100 1.92234 A33 1.96894 0.00003 0.00000 -0.00021 -0.00050 1.96844 A34 1.83801 0.00001 0.00000 0.00070 0.00065 1.83867 A35 1.90505 0.00000 0.00000 0.00124 0.00115 1.90621 A36 1.93705 -0.00001 0.00000 -0.00054 -0.00028 1.93677 A37 1.96894 0.00004 0.00000 -0.00011 -0.00043 1.96851 A38 1.92338 0.00000 0.00000 -0.00113 -0.00104 1.92234 A39 1.88578 -0.00004 0.00000 0.00145 0.00155 1.88733 A40 1.93696 -0.00001 0.00000 0.00018 0.00044 1.93740 A41 1.90514 -0.00001 0.00000 0.00036 0.00028 1.90543 A42 1.83819 0.00002 0.00000 -0.00073 -0.00077 1.83742 A43 1.86388 -0.00027 0.00000 -0.01800 -0.04353 1.82035 A44 1.86399 -0.00026 0.00000 -0.01908 -0.04558 1.81841 A45 1.87731 0.00041 0.00000 -0.00741 -0.02893 1.84838 A46 1.91818 -0.00017 0.00000 0.00560 0.01012 1.92830 A47 1.91384 -0.00014 0.00000 -0.00431 0.00172 1.91556 A48 1.91819 -0.00017 0.00000 0.00553 0.01007 1.92826 A49 1.91420 -0.00014 0.00000 -0.00770 -0.00166 1.91254 A50 1.92160 0.00022 0.00000 0.00788 0.00757 1.92917 D1 0.00002 0.00000 0.00000 -0.00039 -0.00040 -0.00038 D2 2.89838 -0.00005 0.00000 -0.00569 -0.00607 2.89231 D3 -2.89793 0.00005 0.00000 0.00065 0.00103 -2.89690 D4 0.00043 0.00000 0.00000 -0.00465 -0.00464 -0.00422 D5 -1.74794 0.00005 0.00000 0.00651 0.00575 -1.74219 D6 0.09124 0.00002 0.00000 -0.00303 -0.00310 0.08814 D7 2.80056 0.00014 0.00000 0.01342 0.01379 2.81435 D8 1.14915 0.00001 0.00000 0.00543 0.00426 1.15341 D9 2.98832 -0.00002 0.00000 -0.00411 -0.00458 2.98374 D10 -0.58554 0.00009 0.00000 0.01233 0.01230 -0.57323 D11 -1.14882 0.00000 0.00000 -0.00724 -0.00614 -1.15496 D12 -2.98739 0.00001 0.00000 -0.00402 -0.00356 -2.99095 D13 0.58394 -0.00009 0.00000 0.00160 0.00166 0.58560 D14 1.74868 -0.00005 0.00000 -0.01265 -0.01194 1.73674 D15 -0.08989 -0.00003 0.00000 -0.00943 -0.00936 -0.09925 D16 -2.80174 -0.00013 0.00000 -0.00381 -0.00415 -2.80589 D17 -0.00076 0.00000 0.00000 0.00570 0.00570 0.00494 D18 -1.77051 0.00001 0.00000 -0.00754 -0.00772 -1.77823 D19 1.93927 -0.00018 0.00000 -0.02830 -0.02595 1.91332 D20 1.77189 -0.00003 0.00000 -0.00758 -0.00736 1.76453 D21 0.00213 -0.00001 0.00000 -0.02082 -0.02078 -0.01865 D22 -2.57126 -0.00021 0.00000 -0.04158 -0.03901 -2.61028 D23 -1.94146 0.00020 0.00000 0.04622 0.04400 -1.89746 D24 2.57197 0.00021 0.00000 0.03299 0.03058 2.60255 D25 -0.00143 0.00002 0.00000 0.01223 0.01234 0.01092 D26 -0.99340 0.00000 0.00000 -0.00982 -0.00863 -1.00203 D27 -3.10954 0.00001 0.00000 -0.00537 -0.00374 -3.11328 D28 1.12900 -0.00002 0.00000 -0.00641 -0.00569 1.12331 D29 3.04562 0.00002 0.00000 -0.01372 -0.01388 3.03173 D30 0.92947 0.00002 0.00000 -0.00926 -0.00899 0.92048 D31 -1.11517 0.00000 0.00000 -0.01031 -0.01094 -1.12611 D32 1.01673 -0.00002 0.00000 -0.02968 -0.03401 0.98272 D33 -1.09941 -0.00001 0.00000 -0.02523 -0.02912 -1.12853 D34 3.13913 -0.00003 0.00000 -0.02627 -0.03107 3.10806 D35 -0.07462 -0.00008 0.00000 -0.24563 -0.24184 -0.31647 D36 -2.05823 -0.00002 0.00000 -0.22348 -0.21994 -2.27816 D37 2.56682 0.00009 0.00000 -0.20208 -0.20045 2.36637 D38 0.99469 0.00000 0.00000 0.00003 -0.00118 0.99351 D39 3.11068 0.00000 0.00000 -0.00309 -0.00473 3.10596 D40 -1.12794 0.00002 0.00000 -0.00172 -0.00242 -1.13036 D41 -3.04424 -0.00002 0.00000 0.00321 0.00346 -3.04078 D42 -0.92825 -0.00002 0.00000 0.00009 -0.00009 -0.92833 D43 1.11632 0.00000 0.00000 0.00146 0.00222 1.11854 D44 -1.01529 0.00002 0.00000 0.01863 0.02281 -0.99248 D45 1.10071 0.00002 0.00000 0.01551 0.01926 1.11997 D46 -3.13791 0.00004 0.00000 0.01688 0.02157 -3.11634 D47 0.07686 0.00006 0.00000 0.22638 0.22286 0.29972 D48 2.05909 0.00000 0.00000 0.21697 0.21370 2.27279 D49 -2.56785 -0.00009 0.00000 0.21312 0.21207 -2.35577 D50 0.55563 -0.00008 0.00000 -0.01723 -0.01749 0.53815 D51 2.73129 -0.00007 0.00000 -0.01795 -0.01802 2.71327 D52 -1.55206 -0.00007 0.00000 -0.01861 -0.01863 -1.57069 D53 -1.21485 -0.00001 0.00000 0.00016 -0.00017 -1.21502 D54 0.96081 0.00001 0.00000 -0.00056 -0.00071 0.96010 D55 2.96065 0.00000 0.00000 -0.00122 -0.00132 2.95933 D56 -3.00557 0.00002 0.00000 -0.00145 -0.00167 -3.00724 D57 -0.82991 0.00004 0.00000 -0.00216 -0.00221 -0.83212 D58 1.16993 0.00003 0.00000 -0.00282 -0.00282 1.16711 D59 1.55534 0.00007 0.00000 -0.00576 -0.00577 1.54957 D60 -2.72813 0.00007 0.00000 -0.00550 -0.00546 -2.73359 D61 -0.55238 0.00008 0.00000 -0.00719 -0.00696 -0.55934 D62 -2.95935 -0.00001 0.00000 -0.00640 -0.00628 -2.96563 D63 -0.95962 -0.00001 0.00000 -0.00614 -0.00598 -0.96560 D64 1.21612 0.00000 0.00000 -0.00783 -0.00747 1.20865 D65 -1.16910 -0.00002 0.00000 -0.00018 -0.00017 -1.16927 D66 0.83062 -0.00003 0.00000 0.00008 0.00014 0.83076 D67 3.00637 -0.00001 0.00000 -0.00161 -0.00136 3.00501 D68 -0.00191 0.00000 0.00000 0.01394 0.01393 0.01202 D69 -2.17013 -0.00002 0.00000 0.01538 0.01528 -2.15485 D70 2.09469 -0.00003 0.00000 0.01595 0.01580 2.11049 D71 -2.09871 0.00003 0.00000 0.01321 0.01334 -2.08537 D72 2.01625 0.00001 0.00000 0.01465 0.01470 2.03095 D73 -0.00212 0.00000 0.00000 0.01522 0.01522 0.01310 D74 2.16632 0.00002 0.00000 0.01194 0.01202 2.17835 D75 -0.00190 0.00000 0.00000 0.01338 0.01338 0.01148 D76 -2.02027 -0.00001 0.00000 0.01395 0.01390 -2.00636 D77 -0.12168 -0.00014 0.00000 -0.37496 -0.37284 -0.49452 D78 1.96622 -0.00021 0.00000 -0.36951 -0.37231 1.59391 D79 -2.20233 -0.00013 0.00000 -0.35894 -0.35521 -2.55753 D80 0.12084 0.00015 0.00000 0.38220 0.38002 0.50086 D81 -1.96706 0.00022 0.00000 0.37671 0.37946 -1.58760 D82 2.20125 0.00014 0.00000 0.36835 0.36462 2.56588 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.686920 0.001800 NO RMS Displacement 0.100699 0.001200 NO Predicted change in Energy=-4.834229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825283 0.706934 1.539602 2 1 0 0.377141 1.247213 2.369411 3 6 0 0.820446 -0.703658 1.538907 4 1 0 0.369134 -1.242268 2.367958 5 6 0 -0.729658 0.691653 -0.820563 6 6 0 -0.721955 -0.691247 -0.820447 7 6 0 1.129895 1.368611 0.365501 8 1 0 0.991509 2.447658 0.317182 9 6 0 1.116266 -1.363738 0.360153 10 1 0 0.976945 -2.442762 0.312220 11 6 0 2.110567 -0.779440 -0.622971 12 1 0 3.111650 -1.140912 -0.350493 13 1 0 1.923048 -1.174623 -1.630529 14 6 0 2.111232 0.779425 -0.626352 15 1 0 1.912514 1.171086 -1.633236 16 1 0 3.116554 1.140448 -0.368464 17 1 0 -0.417112 1.353574 -1.616775 18 1 0 -0.415161 -1.343853 -1.627158 19 8 0 -1.764195 -1.136730 -0.007274 20 8 0 -1.764468 1.128876 0.001181 21 6 0 -2.608900 -0.005444 0.130855 22 1 0 -3.385725 -0.002814 -0.659201 23 1 0 -3.069510 -0.007487 1.120861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086884 0.000000 3 C 1.410600 2.166138 0.000000 4 H 2.166480 2.489495 1.086789 0.000000 5 C 2.826385 3.421928 3.149098 3.887681 0.000000 6 C 3.149394 3.891123 2.818813 3.414678 1.382921 7 C 1.381708 2.144069 2.401445 3.377171 2.307155 8 H 2.133556 2.455639 3.384179 4.267152 2.709323 9 C 2.400719 3.376462 1.382996 2.145749 3.004357 10 H 3.383792 4.267051 2.133949 2.456965 3.744362 11 C 2.921983 4.008297 2.518704 3.491769 3.204690 12 H 3.494920 4.536360 3.001773 3.862854 4.281928 13 H 3.846437 4.924901 3.388638 4.290352 3.343035 14 C 2.519975 3.492920 2.924723 4.010990 2.848873 15 H 3.385913 4.287698 3.843145 4.920960 2.805596 16 H 3.013067 3.874500 3.508690 4.551227 3.898611 17 H 3.453173 4.065935 3.965108 4.820236 1.081563 18 H 3.971497 4.828451 3.458402 4.072639 2.211965 19 O 3.535154 3.989629 3.042795 3.194363 2.252707 20 O 3.041641 3.195154 3.522011 3.971928 1.391854 21 C 3.779638 3.936588 3.772338 3.924672 2.218714 22 H 4.803235 4.989411 4.797368 4.979850 2.750093 23 H 3.981852 3.874604 3.973811 3.860597 3.119748 6 7 8 9 10 6 C 0.000000 7 C 3.013111 0.000000 8 H 3.752716 1.088957 0.000000 9 C 2.285851 2.732389 3.813680 0.000000 10 H 2.690167 3.814813 4.890444 1.089036 0.000000 11 C 2.840767 2.559867 3.542646 1.515445 2.219532 12 H 3.888391 3.276844 4.221211 2.129842 2.586691 13 H 2.808189 3.328854 4.216902 2.156265 2.505506 14 C 3.198046 1.514574 2.219692 2.560527 3.542600 15 H 3.327061 2.155565 2.506395 3.321588 4.209511 16 H 4.277096 2.130159 2.587417 3.286790 4.228552 17 H 2.215482 2.514533 2.630859 3.693681 4.480690 18 H 1.082035 3.703425 4.487174 2.508997 2.628069 19 O 1.394981 3.845966 4.532881 2.912660 3.053137 20 O 2.252721 2.927036 3.071555 3.826305 4.513168 21 C 2.221681 3.990198 4.360662 3.971700 4.339551 22 H 2.756014 4.829250 5.110608 4.812392 5.092140 23 H 3.122053 4.483215 4.813056 4.465289 4.791478 11 12 13 14 15 11 C 0.000000 12 H 1.098669 0.000000 13 H 1.098411 1.747112 0.000000 14 C 1.558869 2.182803 2.205015 0.000000 15 H 2.205541 2.903220 2.345734 1.098500 0.000000 16 H 2.182374 2.281436 2.894274 1.098871 1.746510 17 H 3.453485 4.503120 3.445043 2.775447 2.336821 18 H 2.776014 3.756255 2.344328 3.448563 3.426810 19 O 3.939610 4.887912 4.028915 4.367361 4.635511 20 O 4.364302 5.390003 4.643960 3.941695 4.024089 21 C 4.841559 5.851981 5.000801 4.844484 4.993939 22 H 5.551008 6.603518 5.522653 5.552433 5.513450 23 H 5.519969 6.454167 5.818762 5.523773 5.813316 16 17 18 19 20 16 H 0.000000 17 H 3.753731 0.000000 18 H 4.497675 2.697448 0.000000 19 O 5.397936 3.256799 2.118211 0.000000 20 O 4.895013 2.117460 3.253691 2.265622 0.000000 21 C 5.860309 3.115297 3.113590 1.418596 1.420058 22 H 6.608420 3.401382 3.399938 2.083299 2.084539 23 H 6.465542 4.047512 4.047597 2.061970 2.061101 21 22 23 21 C 0.000000 22 H 1.107995 0.000000 23 H 1.091914 1.807936 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 -0.839789 -0.715143 1.458145 2 1 0 -0.411220 -1.262567 2.293593 3 6 0 -0.830738 0.695397 1.467436 4 1 0 -0.395770 1.226828 2.309750 5 6 0 0.765622 -0.688349 -0.867880 6 6 0 0.762036 0.694534 -0.858242 7 6 0 -1.121033 -1.367702 0.273161 8 1 0 -0.984853 -2.446814 0.220270 9 6 0 -1.099155 1.364564 0.287247 10 1 0 -0.955622 2.443453 0.249880 11 6 0 -2.073805 0.790215 -0.721095 12 1 0 -3.079439 1.152916 -0.467677 13 1 0 -1.863470 1.191791 -1.721596 14 6 0 -2.079039 -0.768580 -0.735409 15 1 0 -1.859866 -1.153864 -1.740507 16 1 0 -3.090749 -1.128238 -0.501730 17 1 0 0.468312 -1.343748 -1.675244 18 1 0 0.474619 1.353679 -1.666771 19 8 0 1.787857 1.131101 -0.019749 20 8 0 1.781201 -1.134499 -0.027161 21 6 0 2.626021 -0.003753 0.128580 22 1 0 3.419657 -0.003330 -0.644592 23 1 0 3.065223 -0.010020 1.128249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696626 0.9967664 0.9246064 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 649.6410701005 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= 0.999992 -0.003691 0.000904 0.001458 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489940810 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 0.000292270 0.000077918 0.000588177 2 1 -0.000109746 -0.000004838 -0.000033551 3 6 0.000190794 -0.000205094 0.000122060 4 1 -0.000168413 0.000015206 -0.000048631 5 6 0.003424909 0.001535823 -0.000345960 6 6 0.001800137 -0.001581766 -0.000769053 7 6 -0.000262735 0.000314159 -0.000468752 8 1 0.000204831 0.000002233 -0.000039704 9 6 0.000150917 -0.000145648 -0.000022070 10 1 0.000029749 0.000037762 -0.000134453 11 6 -0.000382253 0.000415998 -0.000006122 12 1 -0.000086637 0.000018011 0.000095201 13 1 -0.000017187 0.000120417 0.000082786 14 6 -0.000013765 -0.000472667 0.000001035 15 1 -0.000041279 -0.000124419 0.000101833 16 1 -0.000128440 -0.000007956 0.000078911 17 1 -0.000113767 -0.000015857 -0.000137206 18 1 0.000036686 -0.000054824 0.000024971 19 8 -0.004072604 -0.001988344 -0.001601216 20 8 -0.005324646 0.001830358 -0.001681831 21 6 0.001617023 0.000265669 0.003244334 22 1 0.002263622 0.000091427 0.000282537 23 1 0.000710533 -0.000123567 0.000666704 ------------------------------------------------------------------- Cartesian Forces: Max 0.005324646 RMS 0.001199661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002725283 RMS 0.000559062 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00022 0.00188 0.00285 0.00412 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09513 0.09997 0.10656 0.10953 0.11803 Eigenvalues --- 0.11869 0.12546 0.14557 0.18548 0.18959 Eigenvalues --- 0.22673 0.25200 0.25517 0.25886 0.28336 Eigenvalues --- 0.28655 0.29880 0.30408 0.31508 0.31777 Eigenvalues --- 0.31909 0.32733 0.33952 0.35263 0.35269 Eigenvalues --- 0.35972 0.36063 0.36918 0.38790 0.39041 Eigenvalues --- 0.41430 0.41513 0.43830 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D49 1 0.56244 0.56129 -0.17513 0.17469 -0.15574 D37 R6 D10 D13 D61 1 0.15483 -0.12355 0.11777 -0.11773 0.11201 RFO step: Lambda0=9.797113018D-06 Lambda=-1.69930487D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05523326 RMS(Int)= 0.00368635 Iteration 2 RMS(Cart)= 0.00443760 RMS(Int)= 0.00122330 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00122329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00002 0.00000 0.00038 0.00038 2.05429 R2 2.66565 0.00053 0.00000 0.00266 0.00231 2.66795 R3 2.61105 0.00059 0.00000 0.00202 0.00185 2.61291 R4 2.05373 0.00003 0.00000 0.00055 0.00055 2.05428 R5 2.61348 0.00028 0.00000 -0.00026 -0.00043 2.61305 R6 2.61334 0.00205 0.00000 0.00148 0.00129 2.61463 R7 4.35989 -0.00020 0.00000 -0.00321 -0.00334 4.35655 R8 2.04386 0.00006 0.00000 -0.00044 -0.00044 2.04342 R9 2.63022 0.00273 0.00000 0.00402 0.00398 2.63420 R10 4.31963 -0.00022 0.00000 0.02880 0.02870 4.34833 R11 2.04475 0.00002 0.00000 -0.00116 -0.00116 2.04359 R12 2.63613 0.00202 0.00000 -0.00196 -0.00179 2.63434 R13 2.05783 -0.00002 0.00000 -0.00011 -0.00011 2.05772 R14 2.86213 -0.00014 0.00000 -0.00041 -0.00014 2.86199 R15 2.05798 -0.00004 0.00000 -0.00028 -0.00028 2.05770 R16 2.86378 -0.00026 0.00000 -0.00196 -0.00167 2.86211 R17 2.07618 -0.00006 0.00000 0.00012 0.00012 2.07630 R18 2.07570 -0.00012 0.00000 -0.00032 -0.00032 2.07538 R19 2.94584 -0.00023 0.00000 -0.00340 -0.00267 2.94317 R20 2.07586 -0.00013 0.00000 -0.00035 -0.00035 2.07551 R21 2.07656 -0.00010 0.00000 -0.00028 -0.00028 2.07629 R22 2.68076 -0.00025 0.00000 0.00437 0.00429 2.68505 R23 2.68352 -0.00064 0.00000 0.00127 0.00103 2.68455 R24 2.09381 -0.00179 0.00000 -0.00758 -0.00758 2.08623 R25 2.06342 0.00030 0.00000 0.00358 0.00358 2.06700 A1 2.08984 0.00004 0.00000 0.00041 0.00027 2.09011 A2 2.09626 0.00001 0.00000 0.00023 0.00013 2.09638 A3 2.07056 -0.00005 0.00000 -0.00144 -0.00123 2.06933 A4 2.09052 -0.00003 0.00000 -0.00031 -0.00044 2.09009 A5 2.06800 0.00007 0.00000 0.00067 0.00087 2.06887 A6 2.09725 -0.00004 0.00000 -0.00038 -0.00048 2.09678 A7 1.86385 -0.00008 0.00000 0.00343 0.00355 1.86740 A8 2.22742 -0.00023 0.00000 -0.00614 -0.00571 2.22171 A9 1.89464 -0.00018 0.00000 0.00913 0.00680 1.90144 A10 1.53675 0.00033 0.00000 0.00779 0.00762 1.54437 A11 1.77578 0.00036 0.00000 0.01161 0.01290 1.78868 A12 2.04567 0.00013 0.00000 -0.01529 -0.01415 2.03152 A13 1.87414 -0.00015 0.00000 -0.00517 -0.00512 1.86902 A14 2.22011 -0.00020 0.00000 -0.00027 0.00023 2.22034 A15 1.89149 0.00002 0.00000 0.01225 0.01011 1.90160 A16 1.55041 0.00028 0.00000 -0.00281 -0.00304 1.54737 A17 1.77808 0.00013 0.00000 0.00699 0.00845 1.78653 A18 2.04186 0.00004 0.00000 -0.01186 -0.01071 2.03115 A19 1.68971 0.00018 0.00000 0.00782 0.00809 1.69781 A20 2.07626 0.00013 0.00000 0.00172 0.00146 2.07772 A21 2.10950 -0.00028 0.00000 -0.00259 -0.00270 2.10680 A22 1.73707 0.00000 0.00000 -0.00051 -0.00042 1.73665 A23 1.64228 -0.00013 0.00000 -0.00059 -0.00100 1.64129 A24 2.02501 0.00013 0.00000 -0.00198 -0.00162 2.02339 A25 1.69893 0.00020 0.00000 0.00073 0.00101 1.69993 A26 2.07493 0.00012 0.00000 0.00282 0.00259 2.07751 A27 2.10511 -0.00023 0.00000 0.00000 -0.00012 2.10499 A28 1.73745 -0.00011 0.00000 -0.00199 -0.00191 1.73554 A29 1.65002 -0.00013 0.00000 -0.00492 -0.00533 1.64469 A30 2.02350 0.00012 0.00000 -0.00029 0.00006 2.02356 A31 1.88608 -0.00016 0.00000 -0.00108 -0.00105 1.88504 A32 1.92234 -0.00004 0.00000 0.00085 0.00088 1.92322 A33 1.96844 0.00030 0.00000 0.00124 0.00114 1.96959 A34 1.83867 0.00009 0.00000 -0.00014 -0.00015 1.83852 A35 1.90621 -0.00010 0.00000 -0.00068 -0.00071 1.90549 A36 1.93677 -0.00011 0.00000 -0.00034 -0.00025 1.93652 A37 1.96851 0.00022 0.00000 0.00108 0.00097 1.96949 A38 1.92234 -0.00004 0.00000 0.00015 0.00018 1.92252 A39 1.88733 -0.00013 0.00000 -0.00130 -0.00126 1.88607 A40 1.93740 -0.00008 0.00000 -0.00077 -0.00068 1.93673 A41 1.90543 -0.00006 0.00000 0.00015 0.00013 1.90555 A42 1.83742 0.00008 0.00000 0.00063 0.00061 1.83803 A43 1.82035 -0.00054 0.00000 0.03601 0.02793 1.84828 A44 1.81841 -0.00058 0.00000 0.03860 0.03007 1.84848 A45 1.84838 0.00237 0.00000 0.03149 0.02483 1.87321 A46 1.92830 -0.00159 0.00000 -0.01537 -0.01374 1.91457 A47 1.91556 -0.00020 0.00000 -0.00288 -0.00129 1.91427 A48 1.92826 -0.00168 0.00000 -0.01582 -0.01417 1.91409 A49 1.91254 -0.00007 0.00000 0.00068 0.00229 1.91483 A50 1.92917 0.00120 0.00000 0.00293 0.00278 1.93195 D1 -0.00038 0.00001 0.00000 0.00109 0.00108 0.00071 D2 2.89231 0.00001 0.00000 0.00095 0.00082 2.89313 D3 -2.89690 0.00004 0.00000 0.00468 0.00480 -2.89210 D4 -0.00422 0.00004 0.00000 0.00454 0.00454 0.00033 D5 -1.74219 0.00000 0.00000 0.00195 0.00170 -1.74050 D6 0.08814 0.00013 0.00000 0.00654 0.00652 0.09465 D7 2.81435 0.00010 0.00000 -0.00168 -0.00157 2.81278 D8 1.15341 -0.00003 0.00000 -0.00164 -0.00201 1.15139 D9 2.98374 0.00010 0.00000 0.00295 0.00280 2.98654 D10 -0.57323 0.00007 0.00000 -0.00527 -0.00528 -0.57852 D11 -1.15496 -0.00006 0.00000 0.00154 0.00189 -1.15308 D12 -2.99095 -0.00008 0.00000 0.00264 0.00279 -2.98816 D13 0.58560 -0.00013 0.00000 -0.00384 -0.00383 0.58177 D14 1.73674 -0.00005 0.00000 0.00141 0.00163 1.73837 D15 -0.09925 -0.00008 0.00000 0.00251 0.00254 -0.09672 D16 -2.80589 -0.00013 0.00000 -0.00397 -0.00408 -2.80997 D17 0.00494 0.00001 0.00000 -0.00254 -0.00254 0.00241 D18 -1.77823 -0.00015 0.00000 0.00574 0.00574 -1.77249 D19 1.91332 0.00010 0.00000 0.00857 0.00930 1.92263 D20 1.76453 0.00028 0.00000 0.00801 0.00804 1.77257 D21 -0.01865 0.00012 0.00000 0.01629 0.01632 -0.00233 D22 -2.61028 0.00037 0.00000 0.01912 0.01988 -2.59039 D23 -1.89746 -0.00028 0.00000 -0.02133 -0.02198 -1.91944 D24 2.60255 -0.00043 0.00000 -0.01305 -0.01370 2.58885 D25 0.01092 -0.00019 0.00000 -0.01021 -0.01014 0.00078 D26 -1.00203 0.00007 0.00000 0.00342 0.00380 -0.99822 D27 -3.11328 -0.00010 0.00000 -0.00035 0.00020 -3.11308 D28 1.12331 -0.00021 0.00000 0.00190 0.00215 1.12547 D29 3.03173 0.00022 0.00000 0.00646 0.00637 3.03811 D30 0.92048 0.00004 0.00000 0.00270 0.00277 0.92324 D31 -1.12611 -0.00006 0.00000 0.00495 0.00472 -1.12139 D32 0.98272 -0.00001 0.00000 0.01963 0.01819 1.00091 D33 -1.12853 -0.00019 0.00000 0.01586 0.01459 -1.11395 D34 3.10806 -0.00029 0.00000 0.01811 0.01654 3.12460 D35 -0.31647 0.00147 0.00000 0.13260 0.13358 -0.18288 D36 -2.27816 0.00146 0.00000 0.12025 0.12115 -2.15702 D37 2.36637 0.00086 0.00000 0.10887 0.10923 2.47560 D38 0.99351 -0.00003 0.00000 0.00109 0.00070 0.99421 D39 3.10596 0.00012 0.00000 0.00373 0.00319 3.10915 D40 -1.13036 0.00019 0.00000 0.00195 0.00171 -1.12865 D41 -3.04078 -0.00017 0.00000 -0.00146 -0.00134 -3.04212 D42 -0.92833 -0.00002 0.00000 0.00119 0.00115 -0.92718 D43 1.11854 0.00005 0.00000 -0.00060 -0.00033 1.11821 D44 -0.99248 -0.00005 0.00000 -0.01366 -0.01231 -1.00479 D45 1.11997 0.00010 0.00000 -0.01101 -0.00981 1.11016 D46 -3.11634 0.00017 0.00000 -0.01280 -0.01130 -3.12764 D47 0.29972 -0.00121 0.00000 -0.11729 -0.11812 0.18160 D48 2.27279 -0.00131 0.00000 -0.11538 -0.11617 2.15662 D49 -2.35577 -0.00091 0.00000 -0.11794 -0.11800 -2.47377 D50 0.53815 -0.00002 0.00000 0.00599 0.00591 0.54406 D51 2.71327 0.00001 0.00000 0.00589 0.00588 2.71915 D52 -1.57069 0.00001 0.00000 0.00600 0.00600 -1.56469 D53 -1.21502 -0.00009 0.00000 -0.00240 -0.00251 -1.21754 D54 0.96010 -0.00007 0.00000 -0.00249 -0.00255 0.95756 D55 2.95933 -0.00007 0.00000 -0.00238 -0.00242 2.95691 D56 -3.00724 -0.00005 0.00000 -0.00115 -0.00123 -3.00847 D57 -0.83212 -0.00003 0.00000 -0.00125 -0.00126 -0.83338 D58 1.16711 -0.00002 0.00000 -0.00114 -0.00114 1.16597 D59 1.54957 0.00000 0.00000 0.00301 0.00300 1.55257 D60 -2.73359 0.00000 0.00000 0.00271 0.00271 -2.73088 D61 -0.55934 0.00005 0.00000 0.00382 0.00389 -0.55545 D62 -2.96563 0.00012 0.00000 0.00082 0.00087 -2.96476 D63 -0.96560 0.00011 0.00000 0.00051 0.00058 -0.96502 D64 1.20865 0.00016 0.00000 0.00163 0.00176 1.21041 D65 -1.16927 -0.00005 0.00000 -0.00403 -0.00403 -1.17329 D66 0.83076 -0.00005 0.00000 -0.00434 -0.00432 0.82644 D67 3.00501 -0.00001 0.00000 -0.00322 -0.00313 3.00187 D68 0.01202 -0.00002 0.00000 -0.00484 -0.00484 0.00718 D69 -2.15485 -0.00007 0.00000 -0.00526 -0.00529 -2.16013 D70 2.11049 -0.00008 0.00000 -0.00567 -0.00572 2.10478 D71 -2.08537 0.00006 0.00000 -0.00381 -0.00377 -2.08914 D72 2.03095 0.00001 0.00000 -0.00423 -0.00421 2.02673 D73 0.01310 -0.00001 0.00000 -0.00464 -0.00464 0.00846 D74 2.17835 0.00006 0.00000 -0.00305 -0.00302 2.17533 D75 0.01148 0.00002 0.00000 -0.00347 -0.00347 0.00802 D76 -2.00636 0.00000 0.00000 -0.00388 -0.00389 -2.01026 D77 -0.49452 0.00134 0.00000 0.20100 0.20128 -0.29324 D78 1.59391 -0.00013 0.00000 0.19241 0.19137 1.78528 D79 -2.55753 0.00019 0.00000 0.18404 0.18505 -2.37248 D80 0.50086 -0.00149 0.00000 -0.20680 -0.20712 0.29374 D81 -1.58760 -0.00008 0.00000 -0.19850 -0.19749 -1.78509 D82 2.56588 -0.00044 0.00000 -0.19229 -0.19327 2.37261 Item Value Threshold Converged? Maximum Force 0.002725 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360129 0.001800 NO RMS Displacement 0.055126 0.001200 NO Predicted change in Energy=-1.117928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788316 0.705843 1.530562 2 1 0 0.322751 1.245580 2.351348 3 6 0 0.785788 -0.705974 1.529525 4 1 0 0.317707 -1.245218 2.349193 5 6 0 -0.717711 0.693167 -0.870670 6 6 0 -0.716241 -0.690435 -0.872556 7 6 0 1.111401 1.367247 0.360096 8 1 0 0.975449 2.446360 0.307847 9 6 0 1.106989 -1.366280 0.357828 10 1 0 0.968685 -2.445018 0.304191 11 6 0 2.116530 -0.778987 -0.606440 12 1 0 3.113161 -1.138452 -0.315375 13 1 0 1.949152 -1.173735 -1.617528 14 6 0 2.115091 0.778468 -0.609266 15 1 0 1.938885 1.169467 -1.620388 16 1 0 3.113450 1.140875 -0.327957 17 1 0 -0.389455 1.349793 -1.664626 18 1 0 -0.388076 -1.343065 -1.669958 19 8 0 -1.783270 -1.145412 -0.099400 20 8 0 -1.785098 1.143532 -0.095441 21 6 0 -2.580851 -0.001883 0.174586 22 1 0 -3.468217 -0.001108 -0.482194 23 1 0 -2.878937 -0.004263 1.226991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087086 0.000000 3 C 1.411821 2.167570 0.000000 4 H 2.167550 2.490805 1.087078 0.000000 5 C 2.834465 3.430615 3.158962 3.898327 0.000000 6 C 3.160421 3.901438 2.833077 3.428776 1.383604 7 C 1.382690 2.145194 2.402465 3.378081 2.305389 8 H 2.135287 2.458410 3.386101 4.269364 2.707282 9 C 2.402198 3.378012 1.382768 2.145497 3.013314 10 H 3.385919 4.269496 2.135221 2.458724 3.751325 11 C 2.921584 4.008120 2.517648 3.491261 3.204680 12 H 3.494827 4.536674 3.001227 3.863404 4.282379 13 H 3.845885 4.924454 3.387648 4.289709 3.339952 14 C 2.518824 3.492265 2.923191 4.009785 2.846116 15 H 3.386332 4.288633 3.843029 4.921026 2.801150 16 H 3.008254 3.870095 3.504155 4.547169 3.895224 17 H 3.465695 4.079969 3.976176 4.831657 1.081330 18 H 3.978097 4.835003 3.467063 4.081823 2.212185 19 O 3.563282 4.019743 3.073525 3.227952 2.260674 20 O 3.075373 3.231132 3.559584 4.012998 1.393959 21 C 3.700113 3.837364 3.696736 3.830984 2.246541 22 H 4.761202 4.894347 4.758193 4.888536 2.863252 23 H 3.747687 3.616227 3.743546 3.608025 3.091519 6 7 8 9 10 6 C 0.000000 7 C 3.015586 0.000000 8 H 3.754284 1.088898 0.000000 9 C 2.301039 2.733531 3.815236 0.000000 10 H 2.702272 3.815345 4.891384 1.088889 0.000000 11 C 2.846621 2.559451 3.541306 1.514562 2.218661 12 H 3.895574 3.277473 4.220083 2.128341 2.586456 13 H 2.809428 3.327072 4.214291 2.156002 2.504093 14 C 3.200537 1.514502 2.218500 2.559587 3.541117 15 H 3.326888 2.155496 2.505346 3.321958 4.208300 16 H 4.279815 2.129051 2.584489 3.283597 4.225903 17 H 2.212847 2.520391 2.637437 3.702258 4.485685 18 H 1.081420 3.703423 4.486720 2.519459 2.636733 19 O 1.394031 3.860533 4.547220 2.934525 3.070035 20 O 2.260485 2.940624 3.079062 3.856005 4.541004 21 C 2.246637 3.942291 4.319598 3.936409 4.311022 22 H 2.863725 4.853323 5.134241 4.847869 5.126128 23 H 3.091308 4.307592 4.659042 4.300947 4.648983 11 12 13 14 15 11 C 0.000000 12 H 1.098731 0.000000 13 H 1.098244 1.746930 0.000000 14 C 1.557458 2.181077 2.203457 0.000000 15 H 2.203660 2.899737 2.343225 1.098315 0.000000 16 H 2.181117 2.279362 2.894132 1.098724 1.746653 17 H 3.454189 4.503351 3.440856 2.777220 2.335732 18 H 2.778903 3.759710 2.343940 3.448451 3.424912 19 O 3.949657 4.901197 4.029453 4.377042 4.639667 20 O 4.379485 5.408213 4.650924 3.950792 4.024200 21 C 4.824860 5.826974 5.010573 4.824442 5.002201 22 H 5.640029 6.681012 5.657908 5.638901 5.648228 23 H 5.377393 6.290511 5.724456 5.378181 5.718096 16 17 18 19 20 16 H 0.000000 17 H 3.755086 0.000000 18 H 4.497955 2.692864 0.000000 19 O 5.408993 3.258634 2.110044 0.000000 20 O 4.904063 2.110142 3.257904 2.288948 0.000000 21 C 5.829537 3.164165 3.163760 1.420867 1.420604 22 H 6.681784 3.563965 3.563551 2.072440 2.071876 23 H 6.295864 4.048757 4.048345 2.064467 2.064642 21 22 23 21 C 0.000000 22 H 1.103983 0.000000 23 H 1.093809 1.807920 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 -0.819026 -0.707879 1.466382 2 1 0 -0.378120 -1.249293 2.299586 3 6 0 -0.815584 0.703936 1.467792 4 1 0 -0.371457 1.241502 2.301766 5 6 0 0.756924 -0.692231 -0.889532 6 6 0 0.756376 0.691373 -0.889136 7 6 0 -1.107989 -1.367119 0.285817 8 1 0 -0.971235 -2.446235 0.235773 9 6 0 -1.101801 1.366404 0.288273 10 1 0 -0.961305 2.445136 0.240536 11 6 0 -2.082936 0.781394 -0.706230 12 1 0 -3.087466 1.141049 -0.443974 13 1 0 -1.885671 1.177708 -1.711299 14 6 0 -2.082389 -0.776054 -0.711630 15 1 0 -1.876791 -1.165491 -1.717793 16 1 0 -3.088810 -1.138254 -0.460389 17 1 0 0.451731 -1.347315 -1.693893 18 1 0 0.452194 1.345549 -1.694739 19 8 0 1.800507 1.144345 -0.084195 20 8 0 1.800786 -1.144603 -0.084030 21 6 0 2.588977 -0.000175 0.211189 22 1 0 3.495259 -0.000458 -0.419232 23 1 0 2.856009 0.000256 1.271902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521590 0.9973131 0.9259949 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 648.8367901625 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= 0.999995 0.002633 -0.001340 -0.001020 Ang= 0.36 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) = -500.490576686 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027880 -0.000074712 -0.000143595 2 1 0.000013901 -0.000005044 0.000014595 3 6 -0.000088313 0.000093799 -0.000084240 4 1 0.000009791 0.000006363 0.000009392 5 6 -0.000976521 -0.000339927 0.000378247 6 6 -0.000792766 0.000328245 0.000279337 7 6 -0.000083533 -0.000105431 0.000099227 8 1 -0.000027505 0.000006414 0.000054674 9 6 0.000012162 0.000071244 0.000116977 10 1 -0.000034616 -0.000007756 0.000036287 11 6 0.000036881 -0.000066228 -0.000005081 12 1 0.000009452 -0.000006856 -0.000038224 13 1 -0.000016515 -0.000020229 -0.000018126 14 6 0.000028945 0.000073891 -0.000001920 15 1 0.000011425 0.000017814 -0.000018898 16 1 0.000007381 0.000006114 -0.000007745 17 1 0.000051610 0.000003082 0.000040980 18 1 0.000093365 -0.000012684 0.000069191 19 8 0.000809808 0.000218561 0.000142982 20 8 0.001069149 -0.000057139 0.000151222 21 6 0.000270009 -0.000129408 -0.001216872 22 1 -0.000597903 -0.000034598 0.000269788 23 1 0.000221673 0.000034488 -0.000128198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216872 RMS 0.000297977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969669 RMS 0.000149999 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00022 0.00189 0.00403 0.00441 Eigenvalues --- 0.01344 0.01442 0.01497 0.01601 0.02303 Eigenvalues --- 0.02370 0.02529 0.02834 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09436 Eigenvalues --- 0.09534 0.10111 0.10658 0.10958 0.11802 Eigenvalues --- 0.11867 0.12630 0.14564 0.18600 0.18980 Eigenvalues --- 0.23124 0.25513 0.25779 0.25888 0.28655 Eigenvalues --- 0.29153 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31962 0.32746 0.33964 0.35268 0.35270 Eigenvalues --- 0.35973 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41520 0.41586 0.43833 Eigenvectors required to have negative eigenvalues: R10 R7 D24 D22 D49 1 -0.56251 -0.56124 -0.17451 0.17442 0.15661 D37 R6 D13 D10 D61 1 -0.15613 0.12392 0.11775 -0.11755 -0.11209 RFO step: Lambda0=5.748715160D-07 Lambda=-2.14462985D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00627439 RMS(Int)= 0.00002600 Iteration 2 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R2 2.66795 -0.00015 0.00000 -0.00074 -0.00073 2.66722 R3 2.61291 -0.00013 0.00000 0.00077 0.00078 2.61368 R4 2.05428 0.00000 0.00000 0.00006 0.00006 2.05434 R5 2.61305 -0.00008 0.00000 -0.00058 -0.00058 2.61248 R6 2.61463 -0.00031 0.00000 -0.00041 -0.00042 2.61422 R7 4.35655 -0.00004 0.00000 -0.01808 -0.01808 4.33847 R8 2.04342 -0.00001 0.00000 0.00035 0.00035 2.04377 R9 2.63420 -0.00097 0.00000 -0.00114 -0.00114 2.63306 R10 4.34833 -0.00003 0.00000 0.01149 0.01149 4.35982 R11 2.04359 -0.00001 0.00000 -0.00030 -0.00030 2.04328 R12 2.63434 -0.00086 0.00000 -0.00431 -0.00431 2.63002 R13 2.05772 0.00001 0.00000 0.00008 0.00008 2.05780 R14 2.86199 0.00002 0.00000 0.00075 0.00075 2.86274 R15 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R16 2.86211 0.00002 0.00000 -0.00032 -0.00032 2.86178 R17 2.07630 0.00000 0.00000 0.00007 0.00007 2.07637 R18 2.07538 0.00003 0.00000 0.00026 0.00026 2.07564 R19 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R20 2.07551 0.00002 0.00000 -0.00007 -0.00007 2.07545 R21 2.07629 0.00001 0.00000 -0.00009 -0.00009 2.07620 R22 2.68505 -0.00023 0.00000 0.00000 0.00000 2.68505 R23 2.68455 -0.00007 0.00000 -0.00062 -0.00062 2.68393 R24 2.08623 0.00032 0.00000 0.00098 0.00098 2.08720 R25 2.06700 -0.00019 0.00000 -0.00045 -0.00045 2.06655 A1 2.09011 -0.00002 0.00000 0.00037 0.00037 2.09048 A2 2.09638 0.00000 0.00000 0.00075 0.00075 2.09714 A3 2.06933 0.00001 0.00000 -0.00115 -0.00115 2.06818 A4 2.09009 -0.00001 0.00000 0.00002 0.00002 2.09011 A5 2.06887 -0.00001 0.00000 0.00078 0.00078 2.06964 A6 2.09678 0.00001 0.00000 -0.00036 -0.00036 2.09641 A7 1.86740 0.00000 0.00000 0.00364 0.00363 1.87103 A8 2.22171 0.00000 0.00000 -0.00299 -0.00300 2.21871 A9 1.90144 0.00017 0.00000 -0.00035 -0.00035 1.90109 A10 1.54437 0.00001 0.00000 0.00491 0.00492 1.54930 A11 1.78868 -0.00025 0.00000 -0.00223 -0.00223 1.78645 A12 2.03152 -0.00006 0.00000 -0.00039 -0.00040 2.03112 A13 1.86902 0.00002 0.00000 -0.00342 -0.00343 1.86559 A14 2.22034 0.00002 0.00000 0.00255 0.00252 2.22286 A15 1.90160 0.00011 0.00000 0.00097 0.00096 1.90256 A16 1.54737 -0.00001 0.00000 -0.00594 -0.00593 1.54144 A17 1.78653 -0.00022 0.00000 -0.00067 -0.00066 1.78587 A18 2.03115 -0.00003 0.00000 0.00214 0.00212 2.03327 A19 1.69781 -0.00006 0.00000 0.00383 0.00384 1.70165 A20 2.07772 -0.00002 0.00000 -0.00095 -0.00095 2.07677 A21 2.10680 0.00005 0.00000 -0.00248 -0.00251 2.10429 A22 1.73665 0.00001 0.00000 -0.00070 -0.00070 1.73595 A23 1.64129 0.00005 0.00000 0.00511 0.00511 1.64640 A24 2.02339 -0.00002 0.00000 0.00000 0.00000 2.02339 A25 1.69993 -0.00007 0.00000 -0.00352 -0.00351 1.69642 A26 2.07751 -0.00002 0.00000 -0.00017 -0.00017 2.07734 A27 2.10499 0.00006 0.00000 0.00259 0.00257 2.10756 A28 1.73554 0.00001 0.00000 0.00047 0.00047 1.73601 A29 1.64469 0.00004 0.00000 -0.00362 -0.00362 1.64107 A30 2.02356 -0.00003 0.00000 0.00040 0.00040 2.02395 A31 1.88504 0.00003 0.00000 0.00158 0.00159 1.88662 A32 1.92322 0.00001 0.00000 -0.00063 -0.00062 1.92261 A33 1.96959 -0.00006 0.00000 -0.00047 -0.00051 1.96908 A34 1.83852 -0.00002 0.00000 -0.00072 -0.00073 1.83779 A35 1.90549 0.00001 0.00000 -0.00013 -0.00012 1.90537 A36 1.93652 0.00003 0.00000 0.00040 0.00041 1.93693 A37 1.96949 -0.00004 0.00000 -0.00024 -0.00028 1.96921 A38 1.92252 0.00001 0.00000 0.00048 0.00049 1.92302 A39 1.88607 0.00002 0.00000 -0.00082 -0.00081 1.88526 A40 1.93673 0.00002 0.00000 -0.00021 -0.00020 1.93652 A41 1.90555 0.00001 0.00000 0.00017 0.00019 1.90574 A42 1.83803 -0.00001 0.00000 0.00066 0.00066 1.83868 A43 1.84828 -0.00019 0.00000 -0.00101 -0.00101 1.84727 A44 1.84848 -0.00022 0.00000 -0.00066 -0.00066 1.84782 A45 1.87321 0.00001 0.00000 -0.00008 -0.00009 1.87312 A46 1.91457 0.00034 0.00000 0.00355 0.00355 1.91811 A47 1.91427 -0.00024 0.00000 -0.00300 -0.00301 1.91126 A48 1.91409 0.00039 0.00000 0.00398 0.00397 1.91807 A49 1.91483 -0.00029 0.00000 -0.00207 -0.00207 1.91276 A50 1.93195 -0.00020 0.00000 -0.00229 -0.00229 1.92966 D1 0.00071 0.00000 0.00000 -0.00064 -0.00064 0.00007 D2 2.89313 0.00002 0.00000 0.00126 0.00126 2.89439 D3 -2.89210 -0.00001 0.00000 -0.00063 -0.00063 -2.89273 D4 0.00033 0.00001 0.00000 0.00126 0.00126 0.00159 D5 -1.74050 0.00002 0.00000 0.00140 0.00140 -1.73910 D6 0.09465 -0.00002 0.00000 0.00265 0.00265 0.09731 D7 2.81278 -0.00001 0.00000 -0.00648 -0.00647 2.80631 D8 1.15139 0.00003 0.00000 0.00134 0.00134 1.15273 D9 2.98654 -0.00001 0.00000 0.00258 0.00259 2.98913 D10 -0.57852 0.00000 0.00000 -0.00655 -0.00654 -0.58505 D11 -1.15308 -0.00002 0.00000 0.00165 0.00165 -1.15142 D12 -2.98816 0.00002 0.00000 0.00329 0.00328 -2.98488 D13 0.58177 -0.00001 0.00000 -0.00423 -0.00424 0.57753 D14 1.73837 -0.00001 0.00000 0.00361 0.00362 1.74198 D15 -0.09672 0.00003 0.00000 0.00525 0.00524 -0.09147 D16 -2.80997 0.00000 0.00000 -0.00227 -0.00228 -2.81225 D17 0.00241 0.00000 0.00000 -0.00640 -0.00640 -0.00399 D18 -1.77249 -0.00001 0.00000 0.00323 0.00324 -1.76925 D19 1.92263 -0.00019 0.00000 -0.00836 -0.00836 1.91427 D20 1.77257 0.00002 0.00000 0.00185 0.00183 1.77440 D21 -0.00233 0.00001 0.00000 0.01147 0.01147 0.00915 D22 -2.59039 -0.00018 0.00000 -0.00011 -0.00013 -2.59052 D23 -1.91944 0.00022 0.00000 -0.00541 -0.00541 -1.92485 D24 2.58885 0.00021 0.00000 0.00422 0.00423 2.59308 D25 0.00078 0.00002 0.00000 -0.00737 -0.00738 -0.00659 D26 -0.99822 -0.00003 0.00000 0.00535 0.00535 -0.99287 D27 -3.11308 0.00001 0.00000 0.00546 0.00547 -3.10761 D28 1.12547 0.00003 0.00000 0.00443 0.00443 1.12990 D29 3.03811 -0.00003 0.00000 0.00594 0.00593 3.04404 D30 0.92324 0.00001 0.00000 0.00606 0.00605 0.92930 D31 -1.12139 0.00002 0.00000 0.00502 0.00501 -1.11638 D32 1.00091 0.00005 0.00000 0.00538 0.00537 1.00629 D33 -1.11395 0.00009 0.00000 0.00549 0.00549 -1.10845 D34 3.12460 0.00010 0.00000 0.00446 0.00445 3.12906 D35 -0.18288 -0.00021 0.00000 0.00385 0.00385 -0.17903 D36 -2.15702 -0.00015 0.00000 0.00094 0.00094 -2.15608 D37 2.47560 -0.00002 0.00000 -0.00344 -0.00345 2.47215 D38 0.99421 0.00001 0.00000 0.00555 0.00554 0.99975 D39 3.10915 -0.00003 0.00000 0.00453 0.00453 3.11368 D40 -1.12865 -0.00004 0.00000 0.00421 0.00420 -1.12445 D41 -3.04212 0.00004 0.00000 0.00531 0.00531 -3.03681 D42 -0.92718 0.00000 0.00000 0.00429 0.00430 -0.92288 D43 1.11821 -0.00002 0.00000 0.00397 0.00398 1.12218 D44 -1.00479 -0.00002 0.00000 0.00606 0.00606 -0.99873 D45 1.11016 -0.00006 0.00000 0.00504 0.00505 1.11520 D46 -3.12764 -0.00007 0.00000 0.00472 0.00472 -3.12292 D47 0.18160 0.00018 0.00000 0.00773 0.00773 0.18933 D48 2.15662 0.00015 0.00000 0.00395 0.00394 2.16055 D49 -2.47377 0.00001 0.00000 -0.00265 -0.00265 -2.47642 D50 0.54406 -0.00001 0.00000 0.01526 0.01526 0.55931 D51 2.71915 -0.00001 0.00000 0.01517 0.01516 2.73431 D52 -1.56469 -0.00001 0.00000 0.01575 0.01575 -1.54893 D53 -1.21754 0.00002 0.00000 0.00804 0.00805 -1.20949 D54 0.95756 0.00002 0.00000 0.00795 0.00795 0.96551 D55 2.95691 0.00002 0.00000 0.00854 0.00855 2.96545 D56 -3.00847 -0.00001 0.00000 0.00620 0.00620 -3.00227 D57 -0.83338 -0.00001 0.00000 0.00611 0.00611 -0.82727 D58 1.16597 -0.00001 0.00000 0.00670 0.00670 1.17267 D59 1.55257 0.00002 0.00000 0.01380 0.01380 1.56637 D60 -2.73088 0.00002 0.00000 0.01348 0.01349 -2.71739 D61 -0.55545 0.00002 0.00000 0.01318 0.01318 -0.54227 D62 -2.96476 -0.00002 0.00000 0.00792 0.00791 -2.95684 D63 -0.96502 -0.00002 0.00000 0.00760 0.00760 -0.95743 D64 1.21041 -0.00002 0.00000 0.00730 0.00729 1.21770 D65 -1.17329 0.00000 0.00000 0.00666 0.00665 -1.16664 D66 0.82644 0.00000 0.00000 0.00634 0.00634 0.83278 D67 3.00187 0.00000 0.00000 0.00604 0.00603 3.00790 D68 0.00718 -0.00001 0.00000 -0.01737 -0.01737 -0.01019 D69 -2.16013 0.00000 0.00000 -0.01766 -0.01765 -2.17778 D70 2.10478 0.00000 0.00000 -0.01844 -0.01844 2.08633 D71 -2.08914 -0.00002 0.00000 -0.01897 -0.01896 -2.10810 D72 2.02673 -0.00001 0.00000 -0.01925 -0.01925 2.00749 D73 0.00846 -0.00001 0.00000 -0.02004 -0.02004 -0.01158 D74 2.17533 -0.00002 0.00000 -0.01824 -0.01824 2.15708 D75 0.00802 -0.00001 0.00000 -0.01853 -0.01853 -0.01051 D76 -2.01026 -0.00001 0.00000 -0.01931 -0.01932 -2.02958 D77 -0.29324 -0.00030 0.00000 -0.00533 -0.00533 -0.29857 D78 1.78528 0.00036 0.00000 0.00136 0.00137 1.78665 D79 -2.37248 0.00018 0.00000 -0.00113 -0.00113 -2.37361 D80 0.29374 0.00031 0.00000 0.00093 0.00093 0.29466 D81 -1.78509 -0.00032 0.00000 -0.00550 -0.00550 -1.79059 D82 2.37261 -0.00013 0.00000 -0.00388 -0.00388 2.36874 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.030449 0.001800 NO RMS Displacement 0.006274 0.001200 NO Predicted change in Energy=-1.051101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783644 0.704252 1.529533 2 1 0 0.316280 1.242823 2.350041 3 6 0 0.787438 -0.707176 1.529493 4 1 0 0.322806 -1.247966 2.350143 5 6 0 -0.714725 0.690983 -0.871946 6 6 0 -0.718828 -0.692394 -0.871387 7 6 0 1.103329 1.365064 0.357315 8 1 0 0.964787 2.443885 0.304983 9 6 0 1.112135 -1.367657 0.359220 10 1 0 0.975495 -2.446660 0.306194 11 6 0 2.115115 -0.777933 -0.610128 12 1 0 3.113984 -1.140050 -0.330084 13 1 0 1.938474 -1.168084 -1.621575 14 6 0 2.115868 0.779710 -0.605516 15 1 0 1.950226 1.175560 -1.616497 16 1 0 3.111554 1.139514 -0.311844 17 1 0 -0.386895 1.342409 -1.670599 18 1 0 -0.388720 -1.349837 -1.663801 19 8 0 -1.781723 -1.142241 -0.093661 20 8 0 -1.781807 1.146359 -0.100323 21 6 0 -2.578934 0.003184 0.173399 22 1 0 -3.470136 0.001382 -0.479039 23 1 0 -2.873867 0.005373 1.226445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087070 0.000000 3 C 1.411433 2.167438 0.000000 4 H 2.167239 2.490798 1.087108 0.000000 5 C 2.830616 3.427637 3.158837 3.901006 0.000000 6 C 3.157920 3.897962 2.834304 3.431023 1.383384 7 C 1.383100 2.146006 2.401659 3.377648 2.295819 8 H 2.135102 2.458733 3.385271 4.269026 2.697885 9 C 2.402154 3.378070 1.382462 2.145027 3.015159 10 H 3.385500 4.268976 2.134861 2.457763 3.753620 11 C 2.923669 4.010220 2.519070 3.492351 3.199102 12 H 3.505725 4.548439 3.009687 3.871167 4.278470 13 H 3.843014 4.921150 3.386229 4.288509 3.325288 14 C 2.517727 3.491175 2.921270 4.007800 2.844488 15 H 3.388296 4.290423 3.846300 4.925059 2.809116 16 H 2.999882 3.861329 3.493179 4.534684 3.892981 17 H 3.466735 4.082881 3.977492 4.835296 1.081515 18 H 3.973801 4.830097 3.463161 4.077793 2.213201 19 O 3.553225 4.007722 3.069935 3.226825 2.259408 20 O 3.071389 3.227314 3.562712 4.020817 1.393354 21 C 3.692902 3.828412 3.698117 3.837146 2.245237 22 H 4.756368 4.886903 4.760588 4.894032 2.867441 23 H 3.735998 3.601498 3.742288 3.612793 3.087912 6 7 8 9 10 6 C 0.000000 7 C 3.010498 0.000000 8 H 3.748953 1.088939 0.000000 9 C 2.307119 2.732735 3.814774 0.000000 10 H 2.708298 3.814209 4.890557 1.088913 0.000000 11 C 2.847246 2.559705 3.541298 1.514391 2.218791 12 H 3.896646 3.284942 4.226931 2.129399 2.585578 13 H 2.801842 3.321191 4.207851 2.155508 2.505669 14 C 3.205196 1.514898 2.218890 2.559176 3.541346 15 H 3.341899 2.156173 2.504361 3.327733 4.215130 16 H 4.282616 2.128759 2.586594 3.276264 4.219640 17 H 2.211186 2.516687 2.634998 3.702933 4.485629 18 H 1.081260 3.698892 4.483348 2.519027 2.635334 19 O 1.391749 3.848829 4.534593 2.937742 3.076304 20 O 2.259530 2.929382 3.064576 3.860875 4.547280 21 C 2.243970 3.930344 4.304915 3.941793 4.318951 22 H 2.864430 4.845173 5.123383 4.855323 5.135479 23 H 3.087389 4.292113 4.640118 4.304126 4.655847 11 12 13 14 15 11 C 0.000000 12 H 1.098769 0.000000 13 H 1.098382 1.746584 0.000000 14 C 1.557650 2.181187 2.204030 0.000000 15 H 2.203656 2.893310 2.343679 1.098280 0.000000 16 H 2.181391 2.279639 2.901124 1.098678 1.747027 17 H 3.446810 4.496191 3.422327 2.777562 2.343693 18 H 2.776056 3.753897 2.334662 3.453679 3.442460 19 O 3.947760 4.901412 4.021822 4.375741 4.649588 20 O 4.375935 5.408255 4.638033 3.947344 4.028363 21 C 4.822671 5.828361 5.000078 4.821915 5.009140 22 H 5.640882 6.683988 5.650319 5.641386 5.661522 23 H 5.373687 6.291989 5.713742 5.371511 5.720448 16 17 18 19 20 16 H 0.000000 17 H 3.758527 0.000000 18 H 4.502951 2.692255 0.000000 19 O 5.403533 3.256650 2.109240 0.000000 20 O 4.897936 2.109499 3.258243 2.288610 0.000000 21 C 5.823089 3.162102 3.162753 1.420869 1.420276 22 H 6.681463 3.567148 3.567153 2.075363 2.074814 23 H 6.283142 4.045437 4.045500 2.062154 2.062706 21 22 23 21 C 0.000000 22 H 1.104500 0.000000 23 H 1.093570 1.806718 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 -0.812247 -0.699507 1.469812 2 1 0 -0.368138 -1.234111 2.305687 3 6 0 -0.818228 0.711902 1.464117 4 1 0 -0.378527 1.256645 2.295815 5 6 0 0.755389 -0.693064 -0.887063 6 6 0 0.757329 0.690310 -0.891819 7 6 0 -1.096639 -1.365395 0.291389 8 1 0 -0.954959 -2.444179 0.247350 9 6 0 -1.109736 1.367294 0.282303 10 1 0 -0.973283 2.446310 0.229039 11 6 0 -2.083149 0.772143 -0.713509 12 1 0 -3.090309 1.133682 -0.464086 13 1 0 -1.877738 1.158660 -1.720909 14 6 0 -2.081620 -0.785469 -0.702802 15 1 0 -1.885997 -1.184963 -1.706970 16 1 0 -3.084875 -1.145788 -0.436830 17 1 0 0.451964 -1.348130 -1.692356 18 1 0 0.449414 1.344121 -1.696083 19 8 0 1.796428 1.144941 -0.085253 20 8 0 1.800257 -1.143665 -0.082920 21 6 0 2.587301 0.001889 0.209399 22 1 0 3.497119 0.002643 -0.416821 23 1 0 2.851450 0.004279 1.270585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529371 0.9986112 0.9271080 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 649.0832486099 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 0.002541 -0.000178 -0.000993 Ang= 0.31 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) = -500.490583574 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039587 0.000049154 -0.000097953 2 1 -0.000042073 -0.000007952 -0.000021507 3 6 0.000046324 0.000011948 0.000099061 4 1 0.000001409 -0.000002642 -0.000004329 5 6 -0.000231118 0.000002241 -0.000305566 6 6 0.000463098 0.000046479 0.000008332 7 6 0.000119894 -0.000040761 0.000114954 8 1 -0.000034594 -0.000007349 -0.000013975 9 6 -0.000132905 -0.000070611 -0.000093376 10 1 0.000055360 -0.000011512 0.000040199 11 6 0.000085978 0.000020127 -0.000011902 12 1 -0.000015896 -0.000007578 0.000004601 13 1 -0.000000130 0.000007888 0.000009638 14 6 -0.000117296 0.000029579 -0.000010183 15 1 -0.000006100 -0.000002156 -0.000006558 16 1 0.000008669 0.000001868 -0.000006184 17 1 0.000050553 0.000009792 0.000035831 18 1 -0.000022001 0.000028308 -0.000054847 19 8 -0.000306234 0.000048621 0.000068669 20 8 0.000241748 -0.000034892 0.000114421 21 6 -0.000123440 -0.000079658 0.000132140 22 1 0.000027950 -0.000026944 -0.000030694 23 1 -0.000029609 0.000036048 0.000029225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463098 RMS 0.000101302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314927 RMS 0.000040141 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 --- -0.03894 -0.00001 0.00256 0.00399 0.00468 Eigenvalues --- 0.01344 0.01444 0.01500 0.01603 0.02304 Eigenvalues --- 0.02372 0.02529 0.02837 0.03216 0.03505 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09194 0.09441 Eigenvalues --- 0.09548 0.10140 0.10658 0.10957 0.11803 Eigenvalues --- 0.11868 0.12634 0.14564 0.18600 0.18980 Eigenvalues --- 0.23120 0.25515 0.25790 0.25890 0.28656 Eigenvalues --- 0.29171 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31967 0.32750 0.33968 0.35269 0.35270 Eigenvalues --- 0.35973 0.36065 0.37310 0.38793 0.39091 Eigenvalues --- 0.41524 0.41590 0.43833 Eigenvectors required to have negative eigenvalues: R10 R7 D24 D22 D49 1 -0.56287 -0.56095 -0.17475 0.17421 0.15644 D37 R6 D13 D10 D61 1 -0.15623 0.12382 0.11810 -0.11708 -0.11228 RFO step: Lambda0=5.281666181D-10 Lambda=-1.69878805D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09587779 RMS(Int)= 0.01945483 Iteration 2 RMS(Cart)= 0.01748690 RMS(Int)= 0.00185060 Iteration 3 RMS(Cart)= 0.00038133 RMS(Int)= 0.00181210 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00181210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05426 0.00000 0.00000 0.00052 0.00052 2.05478 R2 2.66722 0.00001 0.00000 0.00049 0.00012 2.66734 R3 2.61368 -0.00007 0.00000 -0.00656 -0.00675 2.60693 R4 2.05434 0.00000 0.00000 -0.00084 -0.00084 2.05350 R5 2.61248 0.00006 0.00000 0.00611 0.00594 2.61842 R6 2.61422 -0.00006 0.00000 -0.00089 -0.00240 2.61182 R7 4.33847 -0.00004 0.00000 0.03139 0.03117 4.36964 R8 2.04377 0.00000 0.00000 -0.00140 -0.00140 2.04237 R9 2.63306 -0.00002 0.00000 0.00020 -0.00004 2.63302 R10 4.35982 -0.00001 0.00000 -0.04242 -0.04252 4.31731 R11 2.04328 0.00002 0.00000 0.00155 0.00155 2.04484 R12 2.63002 0.00031 0.00000 0.01438 0.01399 2.64402 R13 2.05780 0.00000 0.00000 -0.00123 -0.00123 2.05657 R14 2.86274 -0.00004 0.00000 -0.00255 -0.00211 2.86063 R15 2.05775 0.00000 0.00000 0.00121 0.00121 2.05895 R16 2.86178 0.00004 0.00000 0.00191 0.00219 2.86397 R17 2.07637 -0.00001 0.00000 -0.00165 -0.00165 2.07473 R18 2.07564 -0.00001 0.00000 0.00257 0.00257 2.07821 R19 2.94353 0.00003 0.00000 0.00023 0.00113 2.94466 R20 2.07545 0.00001 0.00000 -0.00298 -0.00298 2.07246 R21 2.07620 0.00001 0.00000 0.00169 0.00169 2.07789 R22 2.68505 -0.00002 0.00000 -0.00398 -0.00325 2.68180 R23 2.68393 0.00010 0.00000 0.00432 0.00516 2.68910 R24 2.08720 0.00000 0.00000 0.00009 0.00009 2.08730 R25 2.06655 0.00003 0.00000 0.00096 0.00096 2.06751 A1 2.09048 -0.00002 0.00000 -0.00091 0.00022 2.09070 A2 2.09714 -0.00001 0.00000 0.00527 0.00634 2.10348 A3 2.06818 0.00003 0.00000 -0.00064 -0.00298 2.06520 A4 2.09011 0.00002 0.00000 0.00018 0.00119 2.09130 A5 2.06964 -0.00002 0.00000 0.00075 -0.00156 2.06808 A6 2.09641 0.00000 0.00000 -0.00738 -0.00645 2.08996 A7 1.87103 0.00000 0.00000 -0.01147 -0.01469 1.85634 A8 2.21871 0.00002 0.00000 0.01325 0.01171 2.23042 A9 1.90109 0.00001 0.00000 0.00901 0.00936 1.91046 A10 1.54930 -0.00001 0.00000 0.00617 0.00764 1.55694 A11 1.78645 -0.00008 0.00000 -0.05254 -0.05078 1.73567 A12 2.03112 0.00002 0.00000 0.00641 0.00606 2.03718 A13 1.86559 0.00002 0.00000 0.01219 0.00865 1.87425 A14 2.22286 -0.00002 0.00000 -0.00863 -0.01012 2.21274 A15 1.90256 -0.00006 0.00000 -0.01357 -0.01262 1.88994 A16 1.54144 0.00003 0.00000 0.00240 0.00414 1.54558 A17 1.78587 0.00002 0.00000 0.03459 0.03636 1.82223 A18 2.03327 0.00005 0.00000 -0.00190 -0.00242 2.03085 A19 1.70165 -0.00001 0.00000 -0.00004 0.00147 1.70312 A20 2.07677 -0.00001 0.00000 0.00643 0.00634 2.08311 A21 2.10429 0.00002 0.00000 -0.02355 -0.02621 2.07808 A22 1.73595 -0.00002 0.00000 -0.02439 -0.02384 1.71211 A23 1.64640 -0.00001 0.00000 0.03438 0.03209 1.67849 A24 2.02339 0.00000 0.00000 0.01270 0.01563 2.03902 A25 1.69642 -0.00002 0.00000 -0.00709 -0.00550 1.69092 A26 2.07734 -0.00001 0.00000 -0.00830 -0.00839 2.06895 A27 2.10756 -0.00001 0.00000 0.02500 0.02207 2.12963 A28 1.73601 0.00004 0.00000 0.02865 0.02944 1.76545 A29 1.64107 -0.00001 0.00000 -0.03275 -0.03514 1.60593 A30 2.02395 0.00002 0.00000 -0.01170 -0.00860 2.01536 A31 1.88662 0.00000 0.00000 0.01930 0.02252 1.90914 A32 1.92261 0.00000 0.00000 -0.01408 -0.01126 1.91134 A33 1.96908 -0.00002 0.00000 -0.00496 -0.01470 1.95437 A34 1.83779 0.00000 0.00000 -0.00583 -0.00726 1.83053 A35 1.90537 0.00001 0.00000 0.00477 0.00808 1.91346 A36 1.93693 0.00000 0.00000 0.00155 0.00388 1.94081 A37 1.96921 0.00002 0.00000 0.00380 -0.00633 1.96288 A38 1.92302 0.00000 0.00000 0.01397 0.01757 1.94059 A39 1.88526 -0.00001 0.00000 -0.01857 -0.01596 1.86929 A40 1.93652 0.00000 0.00000 -0.00198 0.00097 1.93749 A41 1.90574 -0.00001 0.00000 -0.00371 -0.00083 1.90491 A42 1.83868 0.00000 0.00000 0.00589 0.00443 1.84311 A43 1.84727 0.00004 0.00000 0.00602 0.00490 1.85217 A44 1.84782 0.00010 0.00000 -0.00208 -0.00287 1.84496 A45 1.87312 -0.00009 0.00000 -0.00479 -0.00464 1.86848 A46 1.91811 -0.00001 0.00000 -0.00270 -0.00253 1.91558 A47 1.91126 0.00006 0.00000 0.00769 0.00742 1.91868 A48 1.91807 0.00001 0.00000 -0.00183 -0.00165 1.91641 A49 1.91276 0.00003 0.00000 -0.00131 -0.00158 1.91118 A50 1.92966 0.00001 0.00000 0.00277 0.00277 1.93243 D1 0.00007 -0.00001 0.00000 -0.03236 -0.03238 -0.03231 D2 2.89439 -0.00003 0.00000 -0.06236 -0.06224 2.83215 D3 -2.89273 -0.00001 0.00000 -0.04970 -0.04981 -2.94254 D4 0.00159 -0.00003 0.00000 -0.07970 -0.07967 -0.07808 D5 -1.73910 0.00002 0.00000 0.01481 0.01347 -1.72563 D6 0.09731 -0.00001 0.00000 -0.01213 -0.01196 0.08534 D7 2.80631 0.00003 0.00000 -0.02041 -0.01890 2.78741 D8 1.15273 0.00002 0.00000 0.03130 0.03012 1.18285 D9 2.98913 -0.00001 0.00000 0.00436 0.00469 2.99382 D10 -0.58505 0.00003 0.00000 -0.00392 -0.00225 -0.58730 D11 -1.15142 0.00003 0.00000 0.02824 0.02945 -1.12197 D12 -2.98488 0.00000 0.00000 0.00115 0.00056 -2.98432 D13 0.57753 0.00001 0.00000 -0.00940 -0.01123 0.56630 D14 1.74198 0.00001 0.00000 -0.00076 0.00073 1.74271 D15 -0.09147 -0.00002 0.00000 -0.02785 -0.02816 -0.11963 D16 -2.81225 -0.00001 0.00000 -0.03841 -0.03995 -2.85220 D17 -0.00399 -0.00001 0.00000 -0.11418 -0.11398 -0.11798 D18 -1.76925 -0.00006 0.00000 -0.12365 -0.12200 -1.89125 D19 1.91427 -0.00001 0.00000 -0.07471 -0.07377 1.84050 D20 1.77440 -0.00001 0.00000 -0.10922 -0.11064 1.66376 D21 0.00915 -0.00006 0.00000 -0.11869 -0.11865 -0.10950 D22 -2.59052 -0.00001 0.00000 -0.06976 -0.07042 -2.66095 D23 -1.92485 0.00008 0.00000 -0.05233 -0.05308 -1.97794 D24 2.59308 0.00004 0.00000 -0.06179 -0.06110 2.53198 D25 -0.00659 0.00009 0.00000 -0.01286 -0.01287 -0.01946 D26 -0.99287 0.00000 0.00000 0.09653 0.09504 -0.89783 D27 -3.10761 0.00002 0.00000 0.09602 0.09397 -3.01364 D28 1.12990 0.00002 0.00000 0.07935 0.07515 1.20505 D29 3.04404 -0.00002 0.00000 0.08254 0.08294 3.12698 D30 0.92930 0.00000 0.00000 0.08203 0.08187 1.01117 D31 -1.11638 0.00000 0.00000 0.06536 0.06305 -1.05332 D32 1.00629 -0.00003 0.00000 0.07904 0.07912 1.08541 D33 -1.10845 -0.00001 0.00000 0.07854 0.07805 -1.03040 D34 3.12906 -0.00001 0.00000 0.06186 0.05923 -3.09490 D35 -0.17903 -0.00007 0.00000 0.00128 0.00103 -0.17800 D36 -2.15608 -0.00003 0.00000 0.03527 0.03725 -2.11883 D37 2.47215 0.00002 0.00000 0.05364 0.05332 2.52547 D38 0.99975 0.00000 0.00000 0.09882 0.10006 1.09980 D39 3.11368 -0.00001 0.00000 0.09534 0.09715 -3.07236 D40 -1.12445 0.00001 0.00000 0.08073 0.08466 -1.03979 D41 -3.03681 -0.00001 0.00000 0.09302 0.09262 -2.94420 D42 -0.92288 -0.00002 0.00000 0.08954 0.08971 -0.83317 D43 1.12218 0.00000 0.00000 0.07493 0.07722 1.19940 D44 -0.99873 0.00005 0.00000 0.09430 0.09442 -0.90431 D45 1.11520 0.00004 0.00000 0.09082 0.09151 1.20671 D46 -3.12292 0.00006 0.00000 0.07620 0.07902 -3.04390 D47 0.18933 -0.00007 0.00000 0.02006 0.02043 0.20976 D48 2.16055 -0.00005 0.00000 0.04473 0.04224 2.20280 D49 -2.47642 0.00000 0.00000 0.06486 0.06522 -2.41120 D50 0.55931 -0.00002 0.00000 0.18330 0.18299 0.74231 D51 2.73431 -0.00002 0.00000 0.19419 0.19308 2.92739 D52 -1.54893 -0.00002 0.00000 0.19826 0.19857 -1.35037 D53 -1.20949 -0.00001 0.00000 0.16673 0.16746 -1.04202 D54 0.96551 -0.00001 0.00000 0.17762 0.17755 1.14306 D55 2.96545 -0.00001 0.00000 0.18169 0.18304 -3.13470 D56 -3.00227 0.00001 0.00000 0.17413 0.17436 -2.82790 D57 -0.82727 0.00002 0.00000 0.18502 0.18445 -0.64282 D58 1.17267 0.00002 0.00000 0.18909 0.18994 1.36261 D59 1.56637 0.00001 0.00000 0.20429 0.20396 1.77033 D60 -2.71739 0.00001 0.00000 0.20061 0.20167 -2.51572 D61 -0.54227 0.00000 0.00000 0.18822 0.18779 -0.35448 D62 -2.95684 -0.00002 0.00000 0.18029 0.17893 -2.77792 D63 -0.95743 -0.00002 0.00000 0.17661 0.17664 -0.78079 D64 1.21770 -0.00003 0.00000 0.16422 0.16276 1.38045 D65 -1.16664 0.00002 0.00000 0.19361 0.19275 -0.97389 D66 0.83278 0.00002 0.00000 0.18993 0.19046 1.02324 D67 3.00790 0.00002 0.00000 0.17754 0.17658 -3.09870 D68 -0.01019 0.00001 0.00000 -0.25359 -0.25269 -0.26288 D69 -2.17778 0.00000 0.00000 -0.27334 -0.27187 -2.44965 D70 2.08633 0.00001 0.00000 -0.27715 -0.27730 1.80903 D71 -2.10810 0.00002 0.00000 -0.27805 -0.27711 -2.38521 D72 2.00749 0.00000 0.00000 -0.29779 -0.29629 1.71120 D73 -0.01158 0.00001 0.00000 -0.30161 -0.30173 -0.31331 D74 2.15708 0.00001 0.00000 -0.27469 -0.27533 1.88175 D75 -0.01051 0.00000 0.00000 -0.29443 -0.29451 -0.30502 D76 -2.02958 0.00000 0.00000 -0.29824 -0.29995 -2.32953 D77 -0.29857 0.00005 0.00000 -0.01926 -0.01981 -0.31838 D78 1.78665 0.00000 0.00000 -0.02582 -0.02593 1.76073 D79 -2.37361 0.00004 0.00000 -0.01917 -0.01932 -2.39293 D80 0.29466 0.00002 0.00000 0.01013 0.01066 0.30532 D81 -1.79059 0.00008 0.00000 0.01725 0.01735 -1.77325 D82 2.36874 0.00005 0.00000 0.01584 0.01599 2.38472 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.508108 0.001800 NO RMS Displacement 0.104820 0.001200 NO Predicted change in Energy=-2.032874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738353 0.700971 1.518724 2 1 0 0.217981 1.216185 2.322520 3 6 0 0.830879 -0.707417 1.532772 4 1 0 0.408116 -1.268532 2.361786 5 6 0 -0.704478 0.617949 -0.931374 6 6 0 -0.717063 -0.758969 -0.812292 7 6 0 1.064705 1.366854 0.355454 8 1 0 0.868658 2.434606 0.279012 9 6 0 1.153118 -1.360454 0.353953 10 1 0 1.079769 -2.447120 0.323978 11 6 0 2.065565 -0.739878 -0.684898 12 1 0 3.067837 -1.179703 -0.598963 13 1 0 1.719996 -1.018899 -1.690961 14 6 0 2.157963 0.807887 -0.529914 15 1 0 2.165945 1.301341 -1.509297 16 1 0 3.118088 1.066599 -0.060566 17 1 0 -0.333732 1.207926 -1.757539 18 1 0 -0.440714 -1.477600 -1.572623 19 8 0 -1.779487 -1.117535 0.024556 20 8 0 -1.762161 1.156687 -0.201685 21 6 0 -2.572056 0.049718 0.177317 22 1 0 -3.456074 -0.010328 -0.482180 23 1 0 -2.875708 0.160216 1.222588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087345 0.000000 3 C 1.411494 2.167854 0.000000 4 H 2.167660 2.492290 1.086666 0.000000 5 C 2.844580 3.434624 3.191540 3.954943 0.000000 6 C 3.111800 3.821334 2.810357 3.405944 1.382115 7 C 1.379530 2.146856 2.396529 3.376646 2.312314 8 H 2.135265 2.466547 3.383142 4.273555 2.690731 9 C 2.403787 3.374730 1.385607 2.143565 3.002800 10 H 3.384444 4.261062 2.133001 2.448030 3.762192 11 C 2.948473 4.035383 2.538418 3.508404 3.094767 12 H 3.667155 4.732549 3.125913 3.980960 4.191946 13 H 3.771426 4.833185 3.358571 4.267095 3.022303 14 C 2.494723 3.473704 2.883049 3.966788 2.896691 15 H 3.401085 4.299377 3.882228 4.967846 3.006718 16 H 2.879406 3.756607 3.304116 4.320252 3.946087 17 H 3.484289 4.117200 3.981331 4.863334 1.080775 18 H 3.961414 4.781474 3.442907 4.030359 2.207282 19 O 3.446595 3.836244 3.042518 3.204848 2.254185 20 O 3.069211 3.208756 3.634154 4.142846 1.393333 21 C 3.630746 3.707675 3.740384 3.923151 2.244978 22 H 4.701360 4.782192 4.787894 4.960160 2.857933 23 H 3.666272 3.449034 3.819396 3.758004 3.092459 6 7 8 9 10 6 C 0.000000 7 C 3.009561 0.000000 8 H 3.728857 1.088288 0.000000 9 C 2.284620 2.728741 3.806443 0.000000 10 H 2.714695 3.814133 4.886495 1.089551 0.000000 11 C 2.785608 2.553894 3.526905 1.515548 2.214565 12 H 3.814184 3.377633 4.320932 2.146362 2.531912 13 H 2.603628 3.210769 4.065989 2.149345 2.551408 14 C 3.286419 1.513782 2.227753 2.548065 3.533653 15 H 3.611430 2.166638 2.483001 3.403332 4.311801 16 H 4.313487 2.116508 2.654561 3.150161 4.080298 17 H 2.215651 2.538823 2.664212 3.642210 4.437348 18 H 1.082082 3.751625 4.521986 2.503142 2.617047 19 O 1.399153 3.790925 4.437919 2.961027 3.167458 20 O 2.266012 2.888900 2.964010 3.891475 4.619557 21 C 2.252620 3.872029 4.187665 3.987067 4.426232 22 H 2.858604 4.799552 5.025974 4.875101 5.211691 23 H 3.105702 4.211264 4.481457 4.392994 4.821981 11 12 13 14 15 11 C 0.000000 12 H 1.097898 0.000000 13 H 1.099742 1.742124 0.000000 14 C 1.558247 2.187042 2.208392 0.000000 15 H 2.203698 2.792435 2.369681 1.096700 0.000000 16 H 2.181961 2.310469 2.993685 1.099572 1.749429 17 H 3.271257 4.314365 3.030013 2.806357 2.513709 18 H 2.759298 3.653312 2.212030 3.614390 3.810668 19 O 3.928152 4.887657 3.898603 4.417941 4.875459 20 O 4.299063 5.380095 4.367669 3.949274 4.142558 21 C 4.782719 5.824301 4.801469 4.842321 5.182652 22 H 5.573315 6.628913 5.410181 5.673550 5.863663 23 H 5.372602 6.359179 5.567725 5.369225 5.846676 16 17 18 19 20 16 H 0.000000 17 H 3.848993 0.000000 18 H 4.628643 2.694010 0.000000 19 O 5.363201 3.267084 2.114933 0.000000 20 O 4.883120 2.112750 3.250409 2.285513 0.000000 21 C 5.785185 3.177295 3.152397 1.419148 1.423008 22 H 6.675113 3.586042 3.526237 2.072109 2.076040 23 H 6.196257 4.054687 4.052757 2.066308 2.064338 21 22 23 21 C 0.000000 22 H 1.104549 0.000000 23 H 1.094078 1.808906 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 -0.759430 -0.632016 1.490057 2 1 0 -0.259005 -1.105869 2.331103 3 6 0 -0.857850 0.774955 1.434734 4 1 0 -0.459921 1.376894 2.247240 5 6 0 0.748926 -0.657569 -0.921550 6 6 0 0.752854 0.723490 -0.867675 7 6 0 -1.051514 -1.353928 0.351359 8 1 0 -0.849262 -2.423064 0.330991 9 6 0 -1.150598 1.369750 0.218007 10 1 0 -1.080745 2.454147 0.138460 11 6 0 -2.032107 0.695926 -0.814363 12 1 0 -3.038065 1.134089 -0.776377 13 1 0 -1.660504 0.928797 -1.822884 14 6 0 -2.122573 -0.843225 -0.588615 15 1 0 -2.102068 -1.382534 -1.543328 16 1 0 -3.094037 -1.084432 -0.133493 17 1 0 0.403030 -1.287931 -1.728441 18 1 0 0.494381 1.403860 -1.668418 19 8 0 1.790790 1.126820 -0.020537 20 8 0 1.788561 -1.155623 -0.138941 21 6 0 2.583521 -0.027737 0.208715 22 1 0 3.484842 0.005627 -0.428887 23 1 0 2.859170 -0.087032 1.265837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9579371 1.0028872 0.9324803 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 649.8984814797 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= 0.999882 0.015211 -0.000623 -0.002138 Ang= 1.76 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) = -500.489661498 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.000741455 -0.000739112 0.001871430 2 1 0.000154784 -0.000088347 0.000014188 3 6 -0.000162193 -0.000209553 -0.001775024 4 1 0.000245879 -0.000121747 0.000247427 5 6 0.001208291 0.001396689 0.002872618 6 6 -0.006147809 -0.000958741 0.000532333 7 6 0.000346146 0.001560159 -0.001619086 8 1 0.000493905 0.000176379 0.000270324 9 6 0.000863523 -0.001021225 0.001414327 10 1 -0.000907840 0.000150815 -0.000401630 11 6 -0.000150083 0.002405158 0.000045542 12 1 0.000476951 0.000680935 0.001231487 13 1 0.000876909 0.000404547 -0.000217641 14 6 0.000803225 -0.002185272 -0.000454224 15 1 -0.000754525 -0.000305668 -0.000403241 16 1 0.000319974 -0.000661768 -0.000531805 17 1 -0.001062750 -0.000042172 -0.000343122 18 1 0.000707456 -0.000359364 0.000821084 19 8 0.002797122 -0.000590460 -0.000847191 20 8 -0.001284305 -0.000194867 -0.000799459 21 6 0.001783742 0.000787708 -0.001937803 22 1 -0.000269632 0.000434407 0.000333794 23 1 0.000402684 -0.000518502 -0.000324327 ------------------------------------------------------------------- Cartesian Forces: Max 0.006147809 RMS 0.001248056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003623533 RMS 0.000585571 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 --- -0.03891 0.00071 0.00287 0.00403 0.00479 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02303 Eigenvalues --- 0.02373 0.02528 0.02836 0.03216 0.03509 Eigenvalues --- 0.03596 0.04075 0.04362 0.04641 0.05184 Eigenvalues --- 0.05188 0.05470 0.07187 0.07200 0.07502 Eigenvalues --- 0.07546 0.07945 0.08521 0.09162 0.09438 Eigenvalues --- 0.09560 0.10133 0.10657 0.10959 0.11787 Eigenvalues --- 0.11858 0.12617 0.14511 0.18422 0.18967 Eigenvalues --- 0.23078 0.25470 0.25712 0.25758 0.28574 Eigenvalues --- 0.29124 0.29879 0.30402 0.31497 0.31900 Eigenvalues --- 0.31945 0.32751 0.33967 0.35268 0.35269 Eigenvalues --- 0.35972 0.36064 0.37317 0.38792 0.39094 Eigenvalues --- 0.41447 0.41531 0.43814 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D49 1 -0.56194 -0.56148 0.17539 -0.17382 0.15641 D37 R6 D13 D10 D18 1 -0.15607 0.12354 0.12004 -0.11517 -0.11354 RFO step: Lambda0=5.118466001D-06 Lambda=-1.22506405D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04523851 RMS(Int)= 0.00138513 Iteration 2 RMS(Cart)= 0.00167722 RMS(Int)= 0.00040405 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00040405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05478 -0.00011 0.00000 -0.00068 -0.00068 2.05411 R2 2.66734 0.00007 0.00000 0.00043 0.00010 2.66743 R3 2.60693 0.00176 0.00000 0.00942 0.00923 2.61616 R4 2.05350 0.00016 0.00000 0.00092 0.00092 2.05442 R5 2.61842 -0.00103 0.00000 -0.00510 -0.00522 2.61320 R6 2.61182 0.00140 0.00000 0.00409 0.00400 2.61581 R7 4.36964 0.00061 0.00000 -0.06514 -0.06516 4.30448 R8 2.04237 -0.00012 0.00000 0.00175 0.00175 2.04412 R9 2.63302 -0.00105 0.00000 0.00496 0.00502 2.63803 R10 4.31731 0.00080 0.00000 0.06735 0.06728 4.38459 R11 2.04484 -0.00016 0.00000 -0.00176 -0.00176 2.04308 R12 2.64402 -0.00362 0.00000 -0.01751 -0.01753 2.62648 R13 2.05657 0.00006 0.00000 0.00073 0.00073 2.05730 R14 2.86063 0.00095 0.00000 0.00297 0.00322 2.86386 R15 2.05895 -0.00008 0.00000 -0.00100 -0.00100 2.05795 R16 2.86397 0.00091 0.00000 -0.00139 -0.00127 2.86270 R17 2.07473 0.00026 0.00000 0.00150 0.00150 2.07623 R18 2.07821 -0.00018 0.00000 -0.00148 -0.00148 2.07673 R19 2.94466 -0.00262 0.00000 -0.00673 -0.00625 2.93841 R20 2.07246 0.00022 0.00000 0.00164 0.00164 2.07411 R21 2.07789 -0.00010 0.00000 -0.00137 -0.00137 2.07652 R22 2.68180 0.00015 0.00000 0.00507 0.00500 2.68680 R23 2.68910 -0.00114 0.00000 -0.00795 -0.00795 2.68115 R24 2.08730 -0.00001 0.00000 0.00009 0.00009 2.08738 R25 2.06751 -0.00047 0.00000 -0.00105 -0.00105 2.06646 A1 2.09070 0.00019 0.00000 0.00008 0.00028 2.09098 A2 2.10348 0.00029 0.00000 -0.00208 -0.00188 2.10159 A3 2.06520 -0.00046 0.00000 -0.00069 -0.00115 2.06405 A4 2.09130 -0.00018 0.00000 -0.00182 -0.00172 2.08958 A5 2.06808 0.00048 0.00000 0.00552 0.00509 2.07317 A6 2.08996 -0.00020 0.00000 0.00205 0.00213 2.09210 A7 1.85634 0.00002 0.00000 0.02248 0.02201 1.87835 A8 2.23042 -0.00019 0.00000 -0.01465 -0.01581 2.21461 A9 1.91046 -0.00002 0.00000 -0.00940 -0.00965 1.90081 A10 1.55694 0.00006 0.00000 0.01511 0.01561 1.57256 A11 1.73567 0.00071 0.00000 0.02718 0.02749 1.76316 A12 2.03718 -0.00015 0.00000 -0.00689 -0.00784 2.02934 A13 1.87425 -0.00033 0.00000 -0.01732 -0.01786 1.85639 A14 2.21274 0.00006 0.00000 0.01577 0.01459 2.22733 A15 1.88994 0.00069 0.00000 0.01030 0.01042 1.90037 A16 1.54558 -0.00025 0.00000 -0.02100 -0.02040 1.52517 A17 1.82223 -0.00013 0.00000 -0.01945 -0.01925 1.80298 A18 2.03085 -0.00038 0.00000 0.00708 0.00625 2.03710 A19 1.70312 -0.00045 0.00000 0.00656 0.00690 1.71002 A20 2.08311 0.00017 0.00000 -0.00408 -0.00422 2.07888 A21 2.07808 -0.00044 0.00000 0.00746 0.00690 2.08498 A22 1.71211 0.00013 0.00000 0.01126 0.01135 1.72346 A23 1.67849 0.00051 0.00000 -0.00373 -0.00420 1.67430 A24 2.03902 0.00019 0.00000 -0.00945 -0.00883 2.03019 A25 1.69092 -0.00022 0.00000 -0.01150 -0.01104 1.67988 A26 2.06895 0.00013 0.00000 0.00756 0.00726 2.07621 A27 2.12963 -0.00048 0.00000 -0.00940 -0.00982 2.11981 A28 1.76545 -0.00041 0.00000 -0.01461 -0.01445 1.75100 A29 1.60593 0.00060 0.00000 0.01590 0.01515 1.62107 A30 2.01536 0.00036 0.00000 0.00564 0.00637 2.02173 A31 1.90914 -0.00018 0.00000 -0.01353 -0.01287 1.89627 A32 1.91134 0.00021 0.00000 0.00681 0.00727 1.91861 A33 1.95437 0.00082 0.00000 0.01335 0.01157 1.96594 A34 1.83053 0.00036 0.00000 0.00488 0.00462 1.83515 A35 1.91346 -0.00054 0.00000 -0.00820 -0.00762 1.90584 A36 1.94081 -0.00071 0.00000 -0.00425 -0.00386 1.93695 A37 1.96288 0.00009 0.00000 0.00649 0.00481 1.96769 A38 1.94059 0.00011 0.00000 -0.00945 -0.00881 1.93178 A39 1.86929 0.00034 0.00000 0.00707 0.00746 1.87675 A40 1.93749 -0.00017 0.00000 -0.00179 -0.00132 1.93617 A41 1.90491 -0.00057 0.00000 -0.00362 -0.00314 1.90177 A42 1.84311 0.00021 0.00000 0.00139 0.00115 1.84426 A43 1.85217 -0.00098 0.00000 -0.00587 -0.00597 1.84619 A44 1.84496 -0.00128 0.00000 0.00193 0.00199 1.84695 A45 1.86848 0.00150 0.00000 0.00342 0.00334 1.87182 A46 1.91558 0.00022 0.00000 0.00303 0.00305 1.91863 A47 1.91868 -0.00097 0.00000 -0.01001 -0.01001 1.90868 A48 1.91641 -0.00027 0.00000 0.00113 0.00114 1.91755 A49 1.91118 -0.00036 0.00000 0.00471 0.00473 1.91592 A50 1.93243 -0.00007 0.00000 -0.00209 -0.00210 1.93032 D1 -0.03231 -0.00005 0.00000 0.01163 0.01163 -0.02068 D2 2.83215 0.00031 0.00000 0.03500 0.03501 2.86717 D3 -2.94254 -0.00016 0.00000 0.02481 0.02474 -2.91781 D4 -0.07808 0.00020 0.00000 0.04817 0.04812 -0.02996 D5 -1.72563 0.00012 0.00000 0.00118 0.00098 -1.72465 D6 0.08534 0.00005 0.00000 0.01735 0.01739 0.10274 D7 2.78741 -0.00009 0.00000 -0.00019 0.00002 2.78743 D8 1.18285 0.00022 0.00000 -0.01179 -0.01191 1.17093 D9 2.99382 0.00014 0.00000 0.00438 0.00450 2.99832 D10 -0.58730 0.00000 0.00000 -0.01317 -0.01287 -0.60017 D11 -1.12197 -0.00056 0.00000 -0.01483 -0.01461 -1.13659 D12 -2.98432 0.00002 0.00000 0.00709 0.00700 -2.97732 D13 0.56630 -0.00009 0.00000 -0.00506 -0.00549 0.56082 D14 1.74271 -0.00021 0.00000 0.00789 0.00817 1.75089 D15 -0.11963 0.00038 0.00000 0.02981 0.02978 -0.08985 D16 -2.85220 0.00027 0.00000 0.01766 0.01730 -2.83490 D17 -0.11798 0.00022 0.00000 0.04162 0.04173 -0.07625 D18 -1.89125 0.00079 0.00000 0.07653 0.07717 -1.81407 D19 1.84050 0.00024 0.00000 0.01564 0.01578 1.85628 D20 1.66376 0.00023 0.00000 0.07441 0.07385 1.73761 D21 -0.10950 0.00080 0.00000 0.10932 0.10930 -0.00021 D22 -2.66095 0.00025 0.00000 0.04843 0.04790 -2.61304 D23 -1.97794 -0.00058 0.00000 0.00432 0.00428 -1.97366 D24 2.53198 -0.00001 0.00000 0.03923 0.03972 2.57170 D25 -0.01946 -0.00057 0.00000 -0.02166 -0.02167 -0.04113 D26 -0.89783 -0.00015 0.00000 -0.03348 -0.03401 -0.93184 D27 -3.01364 -0.00025 0.00000 -0.03359 -0.03421 -3.04785 D28 1.20505 -0.00058 0.00000 -0.02528 -0.02643 1.17863 D29 3.12698 0.00002 0.00000 -0.02845 -0.02845 3.09853 D30 1.01117 -0.00007 0.00000 -0.02856 -0.02865 0.98252 D31 -1.05332 -0.00041 0.00000 -0.02025 -0.02086 -1.07419 D32 1.08541 0.00011 0.00000 -0.02604 -0.02589 1.05951 D33 -1.03040 0.00002 0.00000 -0.02615 -0.02609 -1.05650 D34 -3.09490 -0.00032 0.00000 -0.01785 -0.01831 -3.11321 D35 -0.17800 0.00038 0.00000 0.01802 0.01786 -0.16014 D36 -2.11883 0.00005 0.00000 -0.01594 -0.01570 -2.13452 D37 2.52547 -0.00036 0.00000 -0.04577 -0.04591 2.47956 D38 1.09980 0.00024 0.00000 -0.03722 -0.03670 1.06310 D39 -3.07236 0.00020 0.00000 -0.03653 -0.03588 -3.10824 D40 -1.03979 0.00065 0.00000 -0.02895 -0.02786 -1.06764 D41 -2.94420 0.00013 0.00000 -0.03203 -0.03200 -2.97620 D42 -0.83317 0.00009 0.00000 -0.03134 -0.03118 -0.86435 D43 1.19940 0.00055 0.00000 -0.02377 -0.02316 1.17624 D44 -0.90431 -0.00034 0.00000 -0.03245 -0.03246 -0.93677 D45 1.20671 -0.00038 0.00000 -0.03176 -0.03164 1.17508 D46 -3.04390 0.00008 0.00000 -0.02418 -0.02361 -3.06751 D47 0.20976 0.00040 0.00000 0.01480 0.01489 0.22465 D48 2.20280 0.00026 0.00000 -0.00977 -0.01015 2.19265 D49 -2.41120 -0.00021 0.00000 -0.04208 -0.04194 -2.45314 D50 0.74231 -0.00026 0.00000 -0.06898 -0.06891 0.67340 D51 2.92739 -0.00033 0.00000 -0.07375 -0.07384 2.85355 D52 -1.35037 0.00016 0.00000 -0.07298 -0.07284 -1.42321 D53 -1.04202 0.00006 0.00000 -0.07615 -0.07607 -1.11810 D54 1.14306 -0.00001 0.00000 -0.08092 -0.08100 1.06205 D55 -3.13470 0.00049 0.00000 -0.08014 -0.08000 3.06849 D56 -2.82790 -0.00040 0.00000 -0.08490 -0.08481 -2.91271 D57 -0.64282 -0.00047 0.00000 -0.08967 -0.08974 -0.73256 D58 1.36261 0.00002 0.00000 -0.08889 -0.08874 1.27387 D59 1.77033 -0.00052 0.00000 -0.08467 -0.08473 1.68560 D60 -2.51572 -0.00007 0.00000 -0.08254 -0.08237 -2.59810 D61 -0.35448 -0.00026 0.00000 -0.07377 -0.07378 -0.42826 D62 -2.77792 -0.00047 0.00000 -0.08946 -0.08963 -2.86754 D63 -0.78079 -0.00002 0.00000 -0.08733 -0.08727 -0.86806 D64 1.38045 -0.00020 0.00000 -0.07856 -0.07868 1.30178 D65 -0.97389 -0.00058 0.00000 -0.09703 -0.09720 -1.07108 D66 1.02324 -0.00013 0.00000 -0.09490 -0.09484 0.92841 D67 -3.09870 -0.00031 0.00000 -0.08613 -0.08624 3.09824 D68 -0.26288 0.00023 0.00000 0.10174 0.10196 -0.16091 D69 -2.44965 0.00015 0.00000 0.11070 0.11098 -2.33867 D70 1.80903 0.00033 0.00000 0.11220 0.11221 1.92124 D71 -2.38521 0.00028 0.00000 0.11568 0.11590 -2.26931 D72 1.71120 0.00020 0.00000 0.12464 0.12493 1.83612 D73 -0.31331 0.00038 0.00000 0.12614 0.12615 -0.18716 D74 1.88175 0.00058 0.00000 0.11712 0.11704 1.99879 D75 -0.30502 0.00049 0.00000 0.12608 0.12606 -0.17896 D76 -2.32953 0.00068 0.00000 0.12758 0.12728 -2.20225 D77 -0.31838 -0.00053 0.00000 -0.00400 -0.00401 -0.32239 D78 1.76073 0.00013 0.00000 0.00102 0.00102 1.76174 D79 -2.39293 -0.00044 0.00000 -0.00612 -0.00610 -2.39903 D80 0.30532 0.00009 0.00000 -0.00791 -0.00788 0.29744 D81 -1.77325 -0.00089 0.00000 -0.01416 -0.01414 -1.78739 D82 2.38472 -0.00040 0.00000 -0.01532 -0.01532 2.36941 Item Value Threshold Converged? Maximum Force 0.003624 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.232956 0.001800 NO RMS Displacement 0.045126 0.001200 NO Predicted change in Energy=-8.069201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753132 0.695983 1.521681 2 1 0 0.253732 1.218851 2.333315 3 6 0 0.814094 -0.714231 1.528061 4 1 0 0.377789 -1.268895 2.355034 5 6 0 -0.702518 0.653840 -0.898987 6 6 0 -0.732062 -0.728779 -0.839112 7 6 0 1.067517 1.360398 0.348517 8 1 0 0.896511 2.433712 0.285536 9 6 0 1.148504 -1.371541 0.358287 10 1 0 1.046806 -2.454925 0.314670 11 6 0 2.095576 -0.756175 -0.651277 12 1 0 3.104034 -1.155307 -0.475688 13 1 0 1.828613 -1.086212 -1.664942 14 6 0 2.137588 0.795748 -0.564072 15 1 0 2.072816 1.246539 -1.562696 16 1 0 3.112394 1.104529 -0.161740 17 1 0 -0.363227 1.260754 -1.727611 18 1 0 -0.424176 -1.429121 -1.603059 19 8 0 -1.783128 -1.121130 -0.018702 20 8 0 -1.771004 1.161672 -0.157891 21 6 0 -2.576429 0.042522 0.176461 22 1 0 -3.463216 0.008323 -0.481242 23 1 0 -2.877846 0.103945 1.225825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086987 0.000000 3 C 1.411545 2.167774 0.000000 4 H 2.167050 2.490932 1.087152 0.000000 5 C 2.824947 3.417811 3.172111 3.930983 0.000000 6 C 3.131946 3.850888 2.827422 3.424333 1.384229 7 C 1.384412 2.149815 2.399923 3.378611 2.277831 8 H 2.137361 2.466262 3.385292 4.273312 2.669819 9 C 2.405091 3.378088 1.382844 2.142786 3.018143 10 H 3.386937 4.266207 2.134594 2.453025 3.767959 11 C 2.938139 4.025034 2.528531 3.500225 3.143060 12 H 3.597707 4.653100 3.074635 3.931704 4.235803 13 H 3.806238 4.876436 3.370888 4.277671 3.165610 14 C 2.505401 3.481778 2.899775 3.985075 2.863304 15 H 3.399715 4.299853 3.870630 4.954708 2.914495 16 H 2.926932 3.796092 3.383119 4.409689 3.911547 17 H 3.481827 4.107739 3.985731 4.859652 1.081703 18 H 3.958045 4.792323 3.442135 4.041697 2.216285 19 O 3.479554 3.893108 3.050181 3.213412 2.256798 20 O 3.067425 3.210753 3.611673 4.103628 1.395987 21 C 3.650015 3.747744 3.727619 3.897871 2.245405 22 H 4.718280 4.816930 4.780666 4.942577 2.865774 23 H 3.690805 3.503759 3.793571 3.709307 3.090188 6 7 8 9 10 6 C 0.000000 7 C 3.002266 0.000000 8 H 3.730741 1.088675 0.000000 9 C 2.320223 2.733157 3.814282 0.000000 10 H 2.734075 3.815529 4.891034 1.089020 0.000000 11 C 2.834002 2.556633 3.534226 1.514874 2.217820 12 H 3.876807 3.339983 4.281783 2.136906 2.558488 13 H 2.714187 3.258709 4.130744 2.153467 2.530507 14 C 3.261092 1.515487 2.223742 2.554639 3.539615 15 H 3.506108 2.162482 2.491794 3.376222 4.275282 16 H 4.312736 2.123053 2.622388 3.202845 4.142866 17 H 2.209912 2.523344 2.648685 3.683108 4.468263 18 H 1.081152 3.716882 4.498054 2.514660 2.625594 19 O 1.389875 3.797237 4.462054 2.966360 3.146216 20 O 2.262138 2.890180 2.988370 3.899633 4.609029 21 C 2.242317 3.878755 4.217938 3.988454 4.402747 22 H 2.851419 4.800432 5.047542 4.886389 5.200131 23 H 3.092213 4.232520 4.534063 4.375063 4.772935 11 12 13 14 15 11 C 0.000000 12 H 1.098692 0.000000 13 H 1.098959 1.745221 0.000000 14 C 1.554939 2.179093 2.202080 0.000000 15 H 2.200469 2.830876 2.347725 1.097569 0.000000 16 H 2.176185 2.281555 2.950772 1.098846 1.750305 17 H 3.357411 4.407556 3.211906 2.797164 2.441660 18 H 2.776309 3.714054 2.279578 3.548545 3.660021 19 O 3.946858 4.908600 3.969383 4.398166 4.781013 20 O 4.344193 5.406975 4.503491 3.946641 4.093365 21 C 4.811517 5.841896 4.906038 4.830911 5.107818 22 H 5.613692 6.669545 5.531963 5.656492 5.774978 23 H 5.385002 6.345372 5.650112 5.370000 5.795725 16 17 18 19 20 16 H 0.000000 17 H 3.815271 0.000000 18 H 4.583024 2.693447 0.000000 19 O 5.379605 3.257279 2.109929 0.000000 20 O 4.883734 2.110847 3.258016 2.287074 0.000000 21 C 5.796977 3.163518 3.156679 1.421795 1.418801 22 H 6.674009 3.568187 3.544078 2.076608 2.073246 23 H 6.229725 4.047753 4.046403 2.061083 2.063627 21 22 23 21 C 0.000000 22 H 1.104597 0.000000 23 H 1.093522 1.807175 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 -0.770601 -0.634559 1.491840 2 1 0 -0.287462 -1.114561 2.339021 3 6 0 -0.845971 0.773725 1.432551 4 1 0 -0.437204 1.370067 2.244452 5 6 0 0.747724 -0.685347 -0.889848 6 6 0 0.761696 0.698810 -0.892124 7 6 0 -1.047278 -1.354790 0.342356 8 1 0 -0.863828 -2.427854 0.332652 9 6 0 -1.156123 1.373713 0.225870 10 1 0 -1.064277 2.455101 0.135705 11 6 0 -2.070037 0.702718 -0.778804 12 1 0 -3.086750 1.097955 -0.647633 13 1 0 -1.779853 0.989630 -1.799189 14 6 0 -2.098629 -0.844059 -0.622277 15 1 0 -2.003052 -1.338732 -1.597378 16 1 0 -3.080508 -1.145345 -0.231633 17 1 0 0.436505 -1.332861 -1.698520 18 1 0 0.466945 1.360412 -1.694803 19 8 0 1.786794 1.139663 -0.063525 20 8 0 1.801427 -1.147087 -0.099098 21 6 0 2.586416 -0.004951 0.204736 22 1 0 3.489807 0.009524 -0.430724 23 1 0 2.860729 -0.015508 1.263240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9581917 1.0005747 0.9285739 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 649.5033829980 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= 0.999996 0.001942 -0.000395 -0.002070 Ang= 0.33 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) = -500.490378865 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 0.000004788 -0.000120745 -0.000489261 2 1 0.000040667 -0.000001659 0.000031673 3 6 0.000077044 0.000181121 0.000206182 4 1 0.000033281 0.000020879 0.000005730 5 6 -0.000195225 -0.000072042 0.000135355 6 6 0.000655765 0.000251897 -0.000030707 7 6 -0.000125157 -0.000497626 0.000365455 8 1 0.000138107 0.000025013 0.000084552 9 6 -0.000048216 0.000368457 -0.000002009 10 1 -0.000136309 0.000006462 -0.000036682 11 6 -0.000087627 -0.000498976 -0.000196945 12 1 -0.000066340 0.000047127 0.000189066 13 1 0.000203579 -0.000303975 -0.000092341 14 6 -0.000016977 0.000362034 0.000282737 15 1 -0.000256592 -0.000099910 0.000013888 16 1 0.000056940 0.000327129 -0.000304328 17 1 -0.000198846 0.000048694 -0.000022749 18 1 0.000140376 0.000056899 0.000009849 19 8 -0.000769496 0.000022903 -0.000198019 20 8 0.000483653 0.000369584 -0.000028027 21 6 0.000023785 -0.000461414 0.000066652 22 1 0.000014966 -0.000147261 0.000019690 23 1 0.000027832 0.000115408 -0.000009762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769496 RMS 0.000233768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395799 RMS 0.000108212 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00042 0.00302 0.00418 0.00489 Eigenvalues --- 0.01345 0.01447 0.01500 0.01603 0.02304 Eigenvalues --- 0.02377 0.02528 0.02838 0.03217 0.03517 Eigenvalues --- 0.03605 0.04078 0.04363 0.04645 0.05186 Eigenvalues --- 0.05188 0.05472 0.07196 0.07204 0.07503 Eigenvalues --- 0.07549 0.07945 0.08524 0.09188 0.09445 Eigenvalues --- 0.09568 0.10137 0.10659 0.10960 0.11801 Eigenvalues --- 0.11865 0.12626 0.14548 0.18529 0.18974 Eigenvalues --- 0.23089 0.25519 0.25763 0.25825 0.28634 Eigenvalues --- 0.29143 0.29883 0.30410 0.31506 0.31907 Eigenvalues --- 0.31955 0.32751 0.33969 0.35269 0.35270 Eigenvalues --- 0.35973 0.36064 0.37320 0.38792 0.39094 Eigenvalues --- 0.41506 0.41568 0.43829 Eigenvectors required to have negative eigenvalues: R7 R10 D22 D24 D37 1 0.56237 0.56111 -0.17460 0.17434 0.15774 D49 R6 D13 D10 D61 1 -0.15493 -0.12371 -0.11920 0.11595 0.11395 RFO step: Lambda0=2.074984659D-07 Lambda=-4.04532920D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05758863 RMS(Int)= 0.00188701 Iteration 2 RMS(Cart)= 0.00235165 RMS(Int)= 0.00053073 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00053072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05411 0.00000 0.00000 0.00042 0.00042 2.05453 R2 2.66743 -0.00024 0.00000 -0.00192 -0.00143 2.66600 R3 2.61616 -0.00036 0.00000 -0.00752 -0.00733 2.60883 R4 2.05442 -0.00002 0.00000 -0.00036 -0.00036 2.05406 R5 2.61320 0.00005 0.00000 0.00114 0.00141 2.61461 R6 2.61581 -0.00008 0.00000 -0.00214 -0.00270 2.61311 R7 4.30448 -0.00011 0.00000 0.07889 0.07877 4.38325 R8 2.04412 -0.00002 0.00000 -0.00141 -0.00141 2.04272 R9 2.63803 -0.00019 0.00000 -0.01261 -0.01266 2.62537 R10 4.38459 -0.00005 0.00000 -0.06618 -0.06616 4.31842 R11 2.04308 0.00000 0.00000 0.00091 0.00091 2.04399 R12 2.62648 0.00037 0.00000 0.01148 0.01127 2.63776 R13 2.05730 0.00000 0.00000 0.00033 0.00033 2.05763 R14 2.86386 -0.00014 0.00000 -0.00270 -0.00287 2.86099 R15 2.05795 0.00001 0.00000 0.00025 0.00025 2.05820 R16 2.86270 -0.00013 0.00000 0.00064 0.00057 2.86326 R17 2.07623 -0.00005 0.00000 -0.00054 -0.00054 2.07569 R18 2.07673 0.00013 0.00000 -0.00025 -0.00025 2.07648 R19 2.93841 0.00040 0.00000 0.00815 0.00784 2.94625 R20 2.07411 -0.00004 0.00000 0.00100 0.00100 2.07510 R21 2.07652 0.00003 0.00000 0.00033 0.00033 2.07685 R22 2.68680 -0.00033 0.00000 -0.00784 -0.00759 2.67922 R23 2.68115 0.00031 0.00000 0.00989 0.01028 2.69142 R24 2.08738 -0.00002 0.00000 -0.00051 -0.00051 2.08687 R25 2.06646 -0.00001 0.00000 0.00024 0.00024 2.06669 A1 2.09098 -0.00006 0.00000 -0.00134 -0.00102 2.08996 A2 2.10159 -0.00004 0.00000 -0.00468 -0.00441 2.09719 A3 2.06405 0.00010 0.00000 0.00712 0.00649 2.07054 A4 2.08958 0.00001 0.00000 0.00164 0.00189 2.09147 A5 2.07317 -0.00007 0.00000 -0.00588 -0.00640 2.06677 A6 2.09210 0.00006 0.00000 0.00432 0.00460 2.09670 A7 1.87835 -0.00007 0.00000 -0.01859 -0.01997 1.85838 A8 2.21461 0.00004 0.00000 0.01265 0.01192 2.22654 A9 1.90081 0.00011 0.00000 0.00669 0.00639 1.90720 A10 1.57256 0.00003 0.00000 -0.03704 -0.03633 1.53623 A11 1.76316 -0.00002 0.00000 0.01612 0.01704 1.78020 A12 2.02934 -0.00012 0.00000 0.00494 0.00488 2.03422 A13 1.85639 0.00003 0.00000 0.02221 0.02103 1.87742 A14 2.22733 0.00006 0.00000 -0.01196 -0.01249 2.21484 A15 1.90037 -0.00009 0.00000 -0.00186 -0.00236 1.89801 A16 1.52517 -0.00003 0.00000 0.02668 0.02730 1.55248 A17 1.80298 0.00010 0.00000 -0.00678 -0.00594 1.79704 A18 2.03710 -0.00002 0.00000 -0.00977 -0.00990 2.02720 A19 1.71002 0.00013 0.00000 -0.01559 -0.01533 1.69468 A20 2.07888 -0.00002 0.00000 -0.00126 -0.00118 2.07770 A21 2.08498 0.00010 0.00000 0.02276 0.02164 2.10662 A22 1.72346 -0.00003 0.00000 0.01119 0.01143 1.73489 A23 1.67430 -0.00010 0.00000 -0.03197 -0.03218 1.64212 A24 2.03019 -0.00008 0.00000 -0.00522 -0.00491 2.02527 A25 1.67988 0.00008 0.00000 0.02820 0.02833 1.70822 A26 2.07621 -0.00001 0.00000 -0.00229 -0.00213 2.07408 A27 2.11981 0.00012 0.00000 -0.00875 -0.00997 2.10984 A28 1.75100 0.00001 0.00000 -0.01315 -0.01284 1.73817 A29 1.62107 -0.00010 0.00000 0.01700 0.01672 1.63779 A30 2.02173 -0.00011 0.00000 -0.00171 -0.00131 2.02042 A31 1.89627 0.00004 0.00000 -0.00752 -0.00679 1.88948 A32 1.91861 -0.00003 0.00000 -0.00002 0.00087 1.91949 A33 1.96594 -0.00019 0.00000 0.00317 0.00055 1.96650 A34 1.83515 -0.00006 0.00000 0.00248 0.00207 1.83722 A35 1.90584 0.00004 0.00000 0.00039 0.00133 1.90718 A36 1.93695 0.00021 0.00000 0.00121 0.00183 1.93878 A37 1.96769 -0.00004 0.00000 0.00442 0.00164 1.96933 A38 1.93178 -0.00002 0.00000 -0.00800 -0.00714 1.92464 A39 1.87675 -0.00002 0.00000 0.00636 0.00716 1.88392 A40 1.93617 0.00002 0.00000 -0.00109 -0.00036 1.93581 A41 1.90177 0.00011 0.00000 0.00488 0.00576 1.90753 A42 1.84426 -0.00005 0.00000 -0.00679 -0.00719 1.83707 A43 1.84619 0.00001 0.00000 0.00603 0.00505 1.85125 A44 1.84695 -0.00004 0.00000 -0.00066 -0.00125 1.84570 A45 1.87182 0.00002 0.00000 0.00257 0.00239 1.87421 A46 1.91863 -0.00012 0.00000 -0.00241 -0.00233 1.91630 A47 1.90868 0.00007 0.00000 0.00886 0.00888 1.91756 A48 1.91755 0.00009 0.00000 0.00151 0.00162 1.91917 A49 1.91592 -0.00008 0.00000 -0.00966 -0.00969 1.90623 A50 1.93032 0.00001 0.00000 -0.00077 -0.00078 1.92954 D1 -0.02068 0.00003 0.00000 0.01713 0.01717 -0.00351 D2 2.86717 0.00003 0.00000 0.01813 0.01824 2.88541 D3 -2.91781 0.00002 0.00000 0.01279 0.01289 -2.90492 D4 -0.02996 0.00001 0.00000 0.01380 0.01396 -0.01600 D5 -1.72465 -0.00003 0.00000 -0.02034 -0.02076 -1.74541 D6 0.10274 0.00001 0.00000 -0.01704 -0.01697 0.08577 D7 2.78743 -0.00002 0.00000 0.02086 0.02144 2.80887 D8 1.17093 -0.00002 0.00000 -0.01548 -0.01595 1.15498 D9 2.99832 0.00002 0.00000 -0.01218 -0.01217 2.98616 D10 -0.60017 -0.00001 0.00000 0.02572 0.02624 -0.57393 D11 -1.13659 0.00007 0.00000 -0.01102 -0.01063 -1.14722 D12 -2.97732 0.00002 0.00000 -0.01202 -0.01214 -2.98946 D13 0.56082 0.00003 0.00000 0.02530 0.02494 0.58576 D14 1.75089 0.00006 0.00000 -0.01041 -0.00997 1.74092 D15 -0.08985 0.00001 0.00000 -0.01141 -0.01147 -0.10132 D16 -2.83490 0.00002 0.00000 0.02591 0.02561 -2.80929 D17 -0.07625 0.00004 0.00000 0.07407 0.07400 -0.00226 D18 -1.81407 0.00003 0.00000 0.02516 0.02566 -1.78841 D19 1.85628 0.00013 0.00000 0.07606 0.07618 1.93246 D20 1.73761 0.00004 0.00000 0.01465 0.01402 1.75163 D21 -0.00021 0.00003 0.00000 -0.03426 -0.03431 -0.03452 D22 -2.61304 0.00014 0.00000 0.01664 0.01621 -2.59684 D23 -1.97366 0.00005 0.00000 0.06124 0.06103 -1.91263 D24 2.57170 0.00004 0.00000 0.01233 0.01270 2.58440 D25 -0.04113 0.00014 0.00000 0.06323 0.06322 0.02209 D26 -0.93184 -0.00001 0.00000 -0.06296 -0.06242 -0.99425 D27 -3.04785 -0.00002 0.00000 -0.06040 -0.05997 -3.10782 D28 1.17863 0.00010 0.00000 -0.04992 -0.04973 1.12890 D29 3.09853 -0.00004 0.00000 -0.05659 -0.05682 3.04171 D30 0.98252 -0.00005 0.00000 -0.05402 -0.05438 0.92815 D31 -1.07419 0.00006 0.00000 -0.04354 -0.04413 -1.11832 D32 1.05951 0.00008 0.00000 -0.05514 -0.05527 1.00424 D33 -1.05650 0.00007 0.00000 -0.05258 -0.05282 -1.10932 D34 -3.11321 0.00018 0.00000 -0.04210 -0.04258 3.12740 D35 -0.16014 -0.00007 0.00000 -0.03241 -0.03267 -0.19281 D36 -2.13452 -0.00002 0.00000 -0.02140 -0.02051 -2.15503 D37 2.47956 -0.00002 0.00000 0.01138 0.01105 2.49061 D38 1.06310 -0.00011 0.00000 -0.06551 -0.06604 0.99706 D39 -3.10824 -0.00010 0.00000 -0.06317 -0.06356 3.11139 D40 -1.06764 -0.00023 0.00000 -0.06298 -0.06310 -1.13074 D41 -2.97620 -0.00006 0.00000 -0.06520 -0.06513 -3.04133 D42 -0.86435 -0.00004 0.00000 -0.06286 -0.06265 -0.92700 D43 1.17624 -0.00018 0.00000 -0.06267 -0.06219 1.11405 D44 -0.93677 -0.00007 0.00000 -0.06927 -0.06912 -1.00589 D45 1.17508 -0.00006 0.00000 -0.06693 -0.06664 1.10844 D46 -3.06751 -0.00019 0.00000 -0.06674 -0.06618 -3.13369 D47 0.22465 -0.00010 0.00000 -0.06580 -0.06561 0.15904 D48 2.19265 -0.00006 0.00000 -0.04464 -0.04559 2.14706 D49 -2.45314 -0.00004 0.00000 -0.02007 -0.01998 -2.47313 D50 0.67340 -0.00005 0.00000 -0.10869 -0.10883 0.56457 D51 2.85355 -0.00006 0.00000 -0.11300 -0.11358 2.73996 D52 -1.42321 -0.00015 0.00000 -0.12170 -0.12188 -1.54508 D53 -1.11810 -0.00016 0.00000 -0.07648 -0.07573 -1.19383 D54 1.06205 -0.00018 0.00000 -0.08079 -0.08048 0.98157 D55 3.06849 -0.00027 0.00000 -0.08948 -0.08878 2.97971 D56 -2.91271 -0.00006 0.00000 -0.07108 -0.07084 -2.98355 D57 -0.73256 -0.00007 0.00000 -0.07539 -0.07559 -0.80815 D58 1.27387 -0.00016 0.00000 -0.08408 -0.08388 1.18999 D59 1.68560 -0.00007 0.00000 -0.10823 -0.10830 1.57730 D60 -2.59810 -0.00014 0.00000 -0.10945 -0.10912 -2.70721 D61 -0.42826 -0.00003 0.00000 -0.10559 -0.10566 -0.53393 D62 -2.86754 -0.00001 0.00000 -0.06554 -0.06607 -2.93361 D63 -0.86806 -0.00008 0.00000 -0.06675 -0.06688 -0.93494 D64 1.30178 0.00003 0.00000 -0.06289 -0.06343 1.23835 D65 -1.07108 -0.00007 0.00000 -0.07195 -0.07220 -1.14328 D66 0.92841 -0.00014 0.00000 -0.07316 -0.07302 0.85539 D67 3.09824 -0.00003 0.00000 -0.06930 -0.06957 3.02868 D68 -0.16091 0.00006 0.00000 0.13725 0.13716 -0.02376 D69 -2.33867 0.00010 0.00000 0.14533 0.14563 -2.19304 D70 1.92124 0.00009 0.00000 0.15129 0.15115 2.07238 D71 -2.26931 0.00011 0.00000 0.14442 0.14446 -2.12485 D72 1.83612 0.00015 0.00000 0.15250 0.15293 1.98905 D73 -0.18716 0.00013 0.00000 0.15846 0.15845 -0.02871 D74 1.99879 0.00004 0.00000 0.14049 0.14011 2.13890 D75 -0.17896 0.00008 0.00000 0.14858 0.14858 -0.03038 D76 -2.20225 0.00007 0.00000 0.15453 0.15410 -2.04815 D77 -0.32239 0.00007 0.00000 0.04569 0.04554 -0.27684 D78 1.76174 0.00013 0.00000 0.04768 0.04759 1.80933 D79 -2.39903 0.00012 0.00000 0.05088 0.05085 -2.34818 D80 0.29744 0.00003 0.00000 -0.00805 -0.00798 0.28946 D81 -1.78739 0.00010 0.00000 -0.00752 -0.00749 -1.79488 D82 2.36941 0.00008 0.00000 -0.00128 -0.00132 2.36809 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.257594 0.001800 NO RMS Displacement 0.057594 0.001200 NO Predicted change in Energy=-2.960696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783599 0.710909 1.530461 2 1 0 0.315842 1.250874 2.350014 3 6 0 0.787571 -0.699868 1.533649 4 1 0 0.326241 -1.240037 2.356373 5 6 0 -0.721083 0.684090 -0.880478 6 6 0 -0.708267 -0.698589 -0.867444 7 6 0 1.112422 1.370758 0.363263 8 1 0 0.971242 2.448994 0.307816 9 6 0 1.102746 -1.360068 0.359288 10 1 0 0.969470 -2.439988 0.311728 11 6 0 2.104621 -0.776586 -0.616183 12 1 0 3.101952 -1.153282 -0.351744 13 1 0 1.909920 -1.158697 -1.627865 14 6 0 2.122149 0.782309 -0.599175 15 1 0 1.966914 1.187088 -1.608072 16 1 0 3.119950 1.130971 -0.298053 17 1 0 -0.382728 1.338939 -1.671147 18 1 0 -0.382031 -1.352590 -1.664805 19 8 0 -1.785739 -1.150047 -0.103501 20 8 0 -1.781576 1.140181 -0.107526 21 6 0 -2.578267 -0.007010 0.171215 22 1 0 -3.474477 -0.009426 -0.474026 23 1 0 -2.864971 0.001578 1.226579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087210 0.000000 3 C 1.410786 2.166650 0.000000 4 H 2.167371 2.490941 1.086960 0.000000 5 C 2.842079 3.439845 3.165341 3.908497 0.000000 6 C 3.156310 3.898876 2.828918 3.428756 1.382800 7 C 1.380534 2.143849 2.400588 3.377398 2.319514 8 H 2.133309 2.456748 3.384041 4.268672 2.718620 9 C 2.400509 3.376274 1.383591 2.146093 3.006984 10 H 3.383490 4.266649 2.134056 2.456460 3.746890 11 C 2.926742 4.013558 2.522357 3.494783 3.191869 12 H 3.520321 4.565289 3.019379 3.878916 4.274470 13 H 3.839147 4.916365 3.386055 4.288217 3.297974 14 C 2.516378 3.489987 2.920083 4.006299 2.858801 15 H 3.387827 4.289120 3.849918 4.929459 2.829794 16 H 2.996406 3.858712 3.485269 4.524651 3.910558 17 H 3.464828 4.082339 3.974551 4.834736 1.080959 18 H 3.978246 4.835681 3.467581 4.084628 2.208662 19 O 3.568542 4.025022 3.082993 3.243384 2.258593 20 O 3.073662 3.232788 3.560864 4.022329 1.389287 21 C 3.696634 3.834749 3.696639 3.838156 2.243392 22 H 4.761099 4.891838 4.761567 4.896021 2.868335 23 H 3.729284 3.597279 3.731941 3.605812 3.082493 6 7 8 9 10 6 C 0.000000 7 C 3.018567 0.000000 8 H 3.756230 1.088852 0.000000 9 C 2.285212 2.730846 3.811678 0.000000 10 H 2.690300 3.813774 4.888983 1.089152 0.000000 11 C 2.825164 2.560246 3.541565 1.515173 2.217317 12 H 3.871751 3.292452 4.236901 2.131935 2.577457 13 H 2.764931 3.316435 4.200406 2.154265 2.507624 14 C 3.205664 1.513970 2.219246 2.558830 3.541414 15 H 3.355727 2.156399 2.500879 3.332461 4.223294 16 H 4.280975 2.127206 2.592529 3.272076 4.212855 17 H 2.214371 2.524938 2.642301 3.689707 4.476665 18 H 1.081633 3.709862 4.491616 2.510292 2.629766 19 O 1.395840 3.869324 4.552277 2.932854 3.070430 20 O 2.260651 2.941094 3.076282 3.845578 4.534494 21 C 2.248109 3.944150 4.318522 3.926321 4.304133 22 H 2.877785 4.862675 5.139993 4.844546 5.125789 23 H 3.086510 4.294139 4.642252 4.283580 4.636932 11 12 13 14 15 11 C 0.000000 12 H 1.098406 0.000000 13 H 1.098826 1.746268 0.000000 14 C 1.559086 2.183518 2.206978 0.000000 15 H 2.204274 2.888599 2.346561 1.098097 0.000000 16 H 2.184232 2.284955 2.911212 1.099021 1.746079 17 H 3.431516 4.482743 3.390619 2.780893 2.355389 18 H 2.759497 3.728536 2.300435 3.458942 3.459874 19 O 3.941728 4.893992 3.997707 4.387628 4.669941 20 O 4.362941 5.400783 4.606888 3.950805 4.037948 21 C 4.810581 5.818274 4.970604 4.828088 5.024979 22 H 5.633390 6.676285 5.625292 5.653736 5.685636 23 H 5.357067 6.279250 5.682753 5.367894 5.726063 16 17 18 19 20 16 H 0.000000 17 H 3.767943 0.000000 18 H 4.505547 2.691537 0.000000 19 O 5.413565 3.258989 2.109287 0.000000 20 O 4.905237 2.107414 3.255419 2.290236 0.000000 21 C 5.829657 3.166429 3.163069 1.417781 1.424240 22 H 6.694621 3.579120 3.575650 2.071266 2.078902 23 H 6.278480 4.043128 4.044609 2.064000 2.061552 21 22 23 21 C 0.000000 22 H 1.104326 0.000000 23 H 1.093648 1.806565 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 -0.821121 -0.725633 1.457979 2 1 0 -0.382434 -1.278712 2.284831 3 6 0 -0.817363 0.684988 1.479169 4 1 0 -0.379209 1.211936 2.322868 5 6 0 0.758940 -0.677225 -0.903901 6 6 0 0.753391 0.705230 -0.873510 7 6 0 -1.116642 -1.368674 0.272634 8 1 0 -0.979769 -2.446942 0.207803 9 6 0 -1.091695 1.361877 0.304058 10 1 0 -0.950996 2.441501 0.274595 11 6 0 -2.065544 0.796772 -0.709857 12 1 0 -3.068609 1.176016 -0.472095 13 1 0 -1.836931 1.190505 -1.709922 14 6 0 -2.092247 -0.762082 -0.713442 15 1 0 -1.907535 -1.154962 -1.722077 16 1 0 -3.100965 -1.108587 -0.448355 17 1 0 0.442050 -1.319980 -1.713171 18 1 0 0.456086 1.371210 -1.672266 19 8 0 1.808734 1.140554 -0.070320 20 8 0 1.791993 -1.149374 -0.103904 21 6 0 2.585854 -0.010567 0.214474 22 1 0 3.501959 -0.005310 -0.402178 23 1 0 2.839095 -0.034232 1.278135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9502826 0.9981623 0.9273022 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 648.9932015512 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= 0.999636 -0.025941 0.001626 0.007172 Ang= -3.09 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) = -500.490512952 A.U. after 12 cycles NFock= 12 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 -0.000080877 0.000118763 0.001189259 2 1 -0.000042659 0.000006856 -0.000052962 3 6 -0.000011307 -0.000426319 -0.000552334 4 1 -0.000065314 -0.000044255 -0.000006576 5 6 0.001934235 0.000372356 0.000216957 6 6 -0.002389304 -0.000292390 -0.000509059 7 6 0.000070658 0.000890993 -0.000956852 8 1 0.000123050 0.000034063 0.000007688 9 6 0.000214402 -0.000679640 0.000128465 10 1 -0.000132626 0.000047797 -0.000107795 11 6 -0.000142648 0.000673727 0.000203684 12 1 0.000080883 0.000079187 0.000255161 13 1 0.000217602 0.000336405 0.000118596 14 6 0.000186389 -0.000622818 -0.000316830 15 1 -0.000139546 0.000029404 -0.000054947 16 1 0.000016293 -0.000323729 0.000006440 17 1 0.000024751 -0.000061857 -0.000126773 18 1 0.000111072 -0.000077366 0.000110165 19 8 0.002135141 -0.000596169 0.000296028 20 8 -0.001895903 -0.001307382 0.000037709 21 6 -0.000117284 0.001779661 0.000096389 22 1 -0.000018044 0.000442912 -0.000022399 23 1 -0.000078964 -0.000380199 0.000039987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389304 RMS 0.000654054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208376 RMS 0.000254102 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00064 0.00092 0.00302 0.00511 Eigenvalues --- 0.01345 0.01444 0.01499 0.01600 0.02303 Eigenvalues --- 0.02410 0.02529 0.02832 0.03213 0.03559 Eigenvalues --- 0.03628 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07203 0.07505 Eigenvalues --- 0.07545 0.07941 0.08524 0.09192 0.09547 Eigenvalues --- 0.09582 0.10076 0.10655 0.10983 0.11802 Eigenvalues --- 0.11870 0.12664 0.14571 0.18602 0.18976 Eigenvalues --- 0.23162 0.25507 0.25793 0.25889 0.28662 Eigenvalues --- 0.29325 0.29886 0.30413 0.31513 0.31910 Eigenvalues --- 0.31967 0.32737 0.33964 0.35269 0.35271 Eigenvalues --- 0.35974 0.36064 0.37335 0.38793 0.39098 Eigenvalues --- 0.41553 0.41584 0.43836 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D49 1 -0.56508 -0.55825 0.17557 -0.17433 0.15451 D37 R6 D13 D10 D61 1 -0.15326 0.12393 0.11872 -0.11664 -0.11282 RFO step: Lambda0=2.657547404D-07 Lambda=-1.47363022D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01088706 RMS(Int)= 0.00009039 Iteration 2 RMS(Cart)= 0.00010698 RMS(Int)= 0.00003693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 -0.00002 0.00000 -0.00024 -0.00024 2.05429 R2 2.66600 0.00048 0.00000 0.00134 0.00131 2.66731 R3 2.60883 0.00094 0.00000 0.00403 0.00402 2.61285 R4 2.05406 0.00005 0.00000 0.00020 0.00020 2.05425 R5 2.61461 -0.00023 0.00000 -0.00143 -0.00144 2.61316 R6 2.61311 0.00014 0.00000 0.00100 0.00101 2.61412 R7 4.38325 0.00007 0.00000 -0.03110 -0.03110 4.35215 R8 2.04272 0.00006 0.00000 0.00076 0.00076 2.04348 R9 2.62537 0.00091 0.00000 0.00694 0.00697 2.63234 R10 4.31842 0.00017 0.00000 0.02667 0.02666 4.34509 R11 2.04399 0.00000 0.00000 -0.00034 -0.00034 2.04365 R12 2.63776 -0.00091 0.00000 -0.00555 -0.00557 2.63219 R13 2.05763 0.00002 0.00000 0.00012 0.00012 2.05775 R14 2.86099 0.00022 0.00000 0.00111 0.00114 2.86213 R15 2.05820 -0.00003 0.00000 -0.00040 -0.00040 2.05780 R16 2.86326 0.00014 0.00000 -0.00108 -0.00107 2.86219 R17 2.07569 0.00011 0.00000 0.00057 0.00057 2.07625 R18 2.07648 -0.00027 0.00000 -0.00094 -0.00094 2.07554 R19 2.94625 -0.00054 0.00000 -0.00244 -0.00241 2.94384 R20 2.07510 0.00008 0.00000 0.00039 0.00039 2.07549 R21 2.07685 -0.00009 0.00000 -0.00054 -0.00054 2.07631 R22 2.67922 0.00121 0.00000 0.00586 0.00583 2.68504 R23 2.69142 -0.00112 0.00000 -0.00787 -0.00786 2.68356 R24 2.08687 0.00003 0.00000 0.00052 0.00052 2.08740 R25 2.06669 0.00005 0.00000 -0.00023 -0.00023 2.06646 A1 2.08996 0.00015 0.00000 0.00033 0.00033 2.09029 A2 2.09719 0.00009 0.00000 -0.00039 -0.00039 2.09680 A3 2.07054 -0.00026 0.00000 -0.00156 -0.00158 2.06896 A4 2.09147 -0.00006 0.00000 -0.00132 -0.00131 2.09016 A5 2.06677 0.00021 0.00000 0.00218 0.00216 2.06892 A6 2.09670 -0.00014 0.00000 -0.00015 -0.00014 2.09656 A7 1.85838 0.00023 0.00000 0.00934 0.00932 1.86770 A8 2.22654 -0.00007 0.00000 -0.00448 -0.00461 2.22193 A9 1.90720 -0.00040 0.00000 -0.00573 -0.00581 1.90139 A10 1.53623 -0.00005 0.00000 0.00843 0.00846 1.54469 A11 1.78020 0.00024 0.00000 0.00437 0.00444 1.78464 A12 2.03422 0.00029 0.00000 -0.00109 -0.00119 2.03303 A13 1.87742 -0.00011 0.00000 -0.00835 -0.00835 1.86907 A14 2.21484 -0.00009 0.00000 0.00552 0.00539 2.22023 A15 1.89801 0.00029 0.00000 0.00355 0.00340 1.90142 A16 1.55248 0.00000 0.00000 -0.00627 -0.00621 1.54627 A17 1.79704 -0.00031 0.00000 -0.01189 -0.01188 1.78516 A18 2.02720 0.00001 0.00000 0.00570 0.00558 2.03278 A19 1.69468 -0.00021 0.00000 0.00342 0.00343 1.69812 A20 2.07770 0.00003 0.00000 -0.00037 -0.00039 2.07732 A21 2.10662 -0.00019 0.00000 -0.00077 -0.00080 2.10582 A22 1.73489 0.00014 0.00000 0.00115 0.00115 1.73604 A23 1.64212 0.00012 0.00000 0.00168 0.00166 1.64378 A24 2.02527 0.00014 0.00000 -0.00142 -0.00140 2.02387 A25 1.70822 -0.00010 0.00000 -0.00901 -0.00898 1.69924 A26 2.07408 0.00003 0.00000 0.00262 0.00259 2.07667 A27 2.10984 -0.00022 0.00000 -0.00346 -0.00348 2.10636 A28 1.73817 -0.00007 0.00000 -0.00183 -0.00182 1.73634 A29 1.63779 0.00016 0.00000 0.00593 0.00587 1.64366 A30 2.02042 0.00020 0.00000 0.00298 0.00301 2.02343 A31 1.88948 -0.00014 0.00000 -0.00323 -0.00320 1.88628 A32 1.91949 0.00006 0.00000 0.00303 0.00305 1.92253 A33 1.96650 0.00039 0.00000 0.00257 0.00249 1.96899 A34 1.83722 0.00012 0.00000 0.00089 0.00088 1.83809 A35 1.90718 -0.00007 0.00000 -0.00134 -0.00132 1.90586 A36 1.93878 -0.00039 0.00000 -0.00213 -0.00211 1.93667 A37 1.96933 0.00002 0.00000 0.00002 -0.00003 1.96930 A38 1.92464 0.00001 0.00000 -0.00181 -0.00179 1.92286 A39 1.88392 0.00006 0.00000 0.00174 0.00175 1.88566 A40 1.93581 -0.00002 0.00000 0.00088 0.00089 1.93670 A41 1.90753 -0.00016 0.00000 -0.00186 -0.00184 1.90569 A42 1.83707 0.00008 0.00000 0.00113 0.00112 1.83819 A43 1.85125 -0.00001 0.00000 -0.00461 -0.00479 1.84646 A44 1.84570 0.00027 0.00000 0.00124 0.00117 1.84686 A45 1.87421 -0.00013 0.00000 -0.00189 -0.00200 1.87220 A46 1.91630 0.00033 0.00000 0.00194 0.00196 1.91826 A47 1.91756 -0.00019 0.00000 -0.00577 -0.00573 1.91183 A48 1.91917 -0.00030 0.00000 -0.00130 -0.00128 1.91789 A49 1.90623 0.00032 0.00000 0.00644 0.00648 1.91271 A50 1.92954 -0.00003 0.00000 0.00051 0.00051 1.93005 D1 -0.00351 -0.00004 0.00000 0.00325 0.00325 -0.00026 D2 2.88541 -0.00001 0.00000 0.00634 0.00635 2.89176 D3 -2.90492 0.00003 0.00000 0.01079 0.01078 -2.89414 D4 -0.01600 0.00006 0.00000 0.01388 0.01388 -0.00212 D5 -1.74541 0.00000 0.00000 0.00500 0.00500 -1.74041 D6 0.08577 0.00005 0.00000 0.00833 0.00833 0.09410 D7 2.80887 0.00004 0.00000 0.00106 0.00107 2.80994 D8 1.15498 -0.00006 0.00000 -0.00247 -0.00247 1.15252 D9 2.98616 -0.00002 0.00000 0.00085 0.00087 2.98703 D10 -0.57393 -0.00003 0.00000 -0.00641 -0.00639 -0.58032 D11 -1.14722 -0.00015 0.00000 -0.00469 -0.00470 -1.15191 D12 -2.98946 -0.00001 0.00000 0.00218 0.00217 -2.98728 D13 0.58576 -0.00008 0.00000 -0.00413 -0.00416 0.58160 D14 1.74092 -0.00010 0.00000 -0.00177 -0.00176 1.73916 D15 -0.10132 0.00004 0.00000 0.00511 0.00511 -0.09621 D16 -2.80929 -0.00003 0.00000 -0.00120 -0.00122 -2.81051 D17 -0.00226 0.00000 0.00000 0.00036 0.00037 -0.00189 D18 -1.78841 0.00014 0.00000 0.01308 0.01312 -1.77529 D19 1.93246 -0.00027 0.00000 -0.01574 -0.01576 1.91670 D20 1.75163 0.00009 0.00000 0.01746 0.01741 1.76905 D21 -0.03452 0.00023 0.00000 0.03017 0.03016 -0.00436 D22 -2.59684 -0.00018 0.00000 0.00136 0.00128 -2.59555 D23 -1.91263 -0.00020 0.00000 -0.00658 -0.00658 -1.91921 D24 2.58440 -0.00007 0.00000 0.00613 0.00616 2.59057 D25 0.02209 -0.00048 0.00000 -0.02269 -0.02271 -0.00063 D26 -0.99425 0.00000 0.00000 -0.00054 -0.00054 -0.99479 D27 -3.10782 -0.00001 0.00000 -0.00135 -0.00134 -3.10916 D28 1.12890 -0.00020 0.00000 -0.00045 -0.00047 1.12843 D29 3.04171 0.00005 0.00000 -0.00055 -0.00058 3.04113 D30 0.92815 0.00004 0.00000 -0.00136 -0.00139 0.92676 D31 -1.11832 -0.00016 0.00000 -0.00046 -0.00051 -1.11883 D32 1.00424 -0.00025 0.00000 -0.00159 -0.00159 1.00265 D33 -1.10932 -0.00026 0.00000 -0.00240 -0.00240 -1.11172 D34 3.12740 -0.00045 0.00000 -0.00150 -0.00153 3.12587 D35 -0.19281 0.00029 0.00000 0.00309 0.00305 -0.18977 D36 -2.15503 0.00008 0.00000 -0.00730 -0.00730 -2.16234 D37 2.49061 -0.00006 0.00000 -0.01893 -0.01898 2.47162 D38 0.99706 0.00016 0.00000 0.00097 0.00099 0.99804 D39 3.11139 0.00014 0.00000 0.00070 0.00074 3.11212 D40 -1.13074 0.00037 0.00000 0.00479 0.00485 -1.12590 D41 -3.04133 0.00004 0.00000 0.00254 0.00253 -3.03880 D42 -0.92700 0.00002 0.00000 0.00227 0.00228 -0.92472 D43 1.11405 0.00025 0.00000 0.00636 0.00639 1.12044 D44 -1.00589 0.00002 0.00000 0.00573 0.00573 -1.00016 D45 1.10844 0.00001 0.00000 0.00546 0.00548 1.11392 D46 -3.13369 0.00024 0.00000 0.00955 0.00959 -3.12410 D47 0.15904 0.00029 0.00000 0.03158 0.03158 0.19063 D48 2.14706 0.00014 0.00000 0.01795 0.01793 2.16498 D49 -2.47313 -0.00002 0.00000 0.00622 0.00617 -2.46696 D50 0.56457 -0.00004 0.00000 -0.01163 -0.01161 0.55295 D51 2.73996 -0.00004 0.00000 -0.01184 -0.01184 2.72813 D52 -1.54508 0.00010 0.00000 -0.01049 -0.01048 -1.55556 D53 -1.19383 0.00017 0.00000 -0.01654 -0.01654 -1.21036 D54 0.98157 0.00017 0.00000 -0.01676 -0.01676 0.96481 D55 2.97971 0.00031 0.00000 -0.01541 -0.01540 2.96431 D56 -2.98355 -0.00008 0.00000 -0.01845 -0.01844 -3.00199 D57 -0.80815 -0.00007 0.00000 -0.01866 -0.01866 -0.82681 D58 1.18999 0.00007 0.00000 -0.01731 -0.01730 1.17268 D59 1.57730 -0.00004 0.00000 -0.01632 -0.01632 1.56098 D60 -2.70721 0.00006 0.00000 -0.01544 -0.01544 -2.72265 D61 -0.53393 -0.00011 0.00000 -0.01405 -0.01405 -0.54798 D62 -2.93361 -0.00011 0.00000 -0.02392 -0.02393 -2.95754 D63 -0.93494 -0.00001 0.00000 -0.02304 -0.02304 -0.95798 D64 1.23835 -0.00018 0.00000 -0.02165 -0.02166 1.21669 D65 -1.14328 -0.00008 0.00000 -0.02243 -0.02243 -1.16571 D66 0.85539 0.00003 0.00000 -0.02155 -0.02155 0.83384 D67 3.02868 -0.00015 0.00000 -0.02016 -0.02016 3.00851 D68 -0.02376 0.00009 0.00000 0.02005 0.02006 -0.00370 D69 -2.19304 0.00006 0.00000 0.02174 0.02175 -2.17129 D70 2.07238 0.00007 0.00000 0.02097 0.02098 2.09336 D71 -2.12485 0.00005 0.00000 0.02338 0.02339 -2.10146 D72 1.98905 0.00003 0.00000 0.02507 0.02508 2.01413 D73 -0.02871 0.00004 0.00000 0.02430 0.02431 -0.00440 D74 2.13890 0.00017 0.00000 0.02432 0.02432 2.16322 D75 -0.03038 0.00014 0.00000 0.02601 0.02601 -0.00437 D76 -2.04815 0.00015 0.00000 0.02525 0.02523 -2.02291 D77 -0.27684 -0.00013 0.00000 -0.02970 -0.02967 -0.30651 D78 1.80933 -0.00039 0.00000 -0.03128 -0.03129 1.77804 D79 -2.34818 -0.00034 0.00000 -0.03313 -0.03310 -2.38128 D80 0.28946 -0.00016 0.00000 0.01673 0.01671 0.30617 D81 -1.79488 -0.00031 0.00000 0.01625 0.01626 -1.77862 D82 2.36809 -0.00029 0.00000 0.01232 0.01229 2.38038 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.055783 0.001800 NO RMS Displacement 0.010880 0.001200 NO Predicted change in Energy=-7.517752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786231 0.705857 1.529892 2 1 0 0.319559 1.244979 2.350452 3 6 0 0.787388 -0.705624 1.529599 4 1 0 0.321787 -1.245719 2.350099 5 6 0 -0.717150 0.690379 -0.870961 6 6 0 -0.716537 -0.692951 -0.868664 7 6 0 1.108542 1.367019 0.359111 8 1 0 0.970202 2.445823 0.306371 9 6 0 1.108342 -1.365806 0.357696 10 1 0 0.971657 -2.444875 0.305500 11 6 0 2.114339 -0.777970 -0.610007 12 1 0 3.111952 -1.141126 -0.327091 13 1 0 1.939440 -1.168730 -1.621464 14 6 0 2.116404 0.779837 -0.606994 15 1 0 1.946975 1.174982 -1.617651 16 1 0 3.113804 1.139076 -0.318266 17 1 0 -0.387967 1.344602 -1.666557 18 1 0 -0.389792 -1.348126 -1.664608 19 8 0 -1.779593 -1.144304 -0.089983 20 8 0 -1.781164 1.143368 -0.094396 21 6 0 -2.579991 -0.000020 0.172372 22 1 0 -3.466057 -0.001536 -0.487197 23 1 0 -2.882870 0.001364 1.223115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087084 0.000000 3 C 1.411481 2.167374 0.000000 4 H 2.167278 2.490698 1.087064 0.000000 5 C 2.832753 3.429263 3.158346 3.899115 0.000000 6 C 3.157221 3.897662 2.830833 3.426967 1.383333 7 C 1.382660 2.145420 2.401881 3.377783 2.303056 8 H 2.135025 2.458380 3.385458 4.269045 2.704598 9 C 2.401997 3.377788 1.382827 2.145405 3.011630 10 H 3.385355 4.268732 2.134799 2.457782 3.750459 11 C 2.923146 4.009722 2.518719 3.492028 3.200231 12 H 3.502672 4.545348 3.006752 3.868243 4.279279 13 H 3.843828 4.922003 3.386870 4.289061 3.328214 14 C 2.518158 3.491632 2.921970 4.008482 2.847229 15 H 3.387393 4.289431 3.845322 4.923827 2.808905 16 H 3.003492 3.865368 3.497104 4.539028 3.896538 17 H 3.464683 4.080059 3.974959 4.831878 1.081361 18 H 3.975765 4.831985 3.464321 4.078567 2.211910 19 O 3.553948 4.008845 3.066737 3.221814 2.259375 20 O 3.069404 3.225003 3.557188 4.013190 1.392974 21 C 3.697644 3.834246 3.698538 3.835958 2.243963 22 H 4.759307 4.892539 4.759727 4.893465 2.860509 23 H 3.748696 3.615663 3.750274 3.618720 3.090346 6 7 8 9 10 6 C 0.000000 7 C 3.013606 0.000000 8 H 3.752026 1.088916 0.000000 9 C 2.299320 2.732825 3.814477 0.000000 10 H 2.701461 3.814727 4.890698 1.088943 0.000000 11 C 2.843939 2.559647 3.541417 1.514605 2.218659 12 H 3.892491 3.282578 4.225467 2.129288 2.584723 13 H 2.801300 3.323115 4.209627 2.155606 2.505661 14 C 3.203612 1.514572 2.218902 2.559414 3.541449 15 H 3.338331 2.155791 2.504193 3.325794 4.213445 16 H 4.281445 2.128820 2.587042 3.279213 4.221680 17 H 2.212739 2.518605 2.636239 3.699034 4.483048 18 H 1.081454 3.703033 4.486468 2.516830 2.633956 19 O 1.392894 3.853538 4.539547 2.930810 3.068756 20 O 2.259422 2.933613 3.070345 3.853516 4.540200 21 C 2.244186 3.938139 4.313232 3.937450 4.313843 22 H 2.860670 4.849343 5.128324 4.847701 5.127531 23 H 3.090406 4.306145 4.654242 4.306725 4.656552 11 12 13 14 15 11 C 0.000000 12 H 1.098706 0.000000 13 H 1.098331 1.746697 0.000000 14 C 1.557811 2.181642 2.203947 0.000000 15 H 2.203946 2.896045 2.343728 1.098304 0.000000 16 H 2.181538 2.280221 2.898867 1.098737 1.746763 17 H 3.447194 4.496938 3.425740 2.777321 2.341606 18 H 2.776317 3.754200 2.336528 3.453665 3.439297 19 O 3.945546 4.897289 4.022093 4.375891 4.647598 20 O 4.374052 5.405149 4.639032 3.947904 4.027446 21 C 4.822246 5.826646 5.000898 4.824077 5.007817 22 H 5.635490 6.677911 5.645201 5.638153 5.653586 23 H 5.379572 6.296532 5.719739 5.380340 5.724922 16 17 18 19 20 16 H 0.000000 17 H 3.757996 0.000000 18 H 4.502666 2.692730 0.000000 19 O 5.404746 3.258353 2.110103 0.000000 20 O 4.900086 2.110256 3.257149 2.287677 0.000000 21 C 5.827312 3.161429 3.160515 1.420864 1.420079 22 H 6.680127 3.560563 3.558512 2.075538 2.074599 23 H 6.295263 4.047101 4.046665 2.062523 2.062466 21 22 23 21 C 0.000000 22 H 1.104603 0.000000 23 H 1.093525 1.807009 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 -0.814858 -0.705444 1.466983 2 1 0 -0.371967 -1.244736 2.300508 3 6 0 -0.815349 0.706037 1.466596 4 1 0 -0.373024 1.245962 2.299984 5 6 0 0.756211 -0.690800 -0.890137 6 6 0 0.756177 0.692531 -0.887919 7 6 0 -1.104045 -1.366522 0.287536 8 1 0 -0.964764 -2.445394 0.238799 9 6 0 -1.102533 1.366302 0.286008 10 1 0 -0.963915 2.445304 0.237675 11 6 0 -2.080871 0.778878 -0.709891 12 1 0 -3.085958 1.142514 -0.455482 13 1 0 -1.877090 1.169500 -1.715982 14 6 0 -2.083746 -0.778928 -0.706871 15 1 0 -1.885822 -1.174208 -1.712283 16 1 0 -3.089122 -1.137687 -0.446614 17 1 0 0.449487 -1.344915 -1.694747 18 1 0 0.452510 1.347813 -1.692863 19 8 0 1.796864 1.143435 -0.079335 20 8 0 1.797494 -1.144238 -0.083602 21 6 0 2.588943 -0.001207 0.205730 22 1 0 3.493412 -0.000139 -0.428369 23 1 0 2.861811 -0.002671 1.264663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536206 0.9987780 0.9271802 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 649.1227422642 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= 0.999974 0.006796 -0.000722 -0.002117 Ang= 0.82 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) = -500.490585577 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013169 -0.000000194 -0.000015819 2 1 -0.000007839 -0.000007603 -0.000005031 3 6 -0.000038110 0.000002126 -0.000019353 4 1 0.000001954 -0.000002358 0.000002263 5 6 -0.000049571 0.000024948 0.000080476 6 6 0.000026832 -0.000036525 -0.000100447 7 6 -0.000022092 -0.000006399 0.000009437 8 1 0.000011838 0.000001600 0.000021455 9 6 0.000053777 -0.000032538 0.000068523 10 1 -0.000011851 0.000002867 -0.000011632 11 6 0.000004954 0.000076742 -0.000016419 12 1 0.000003598 0.000024592 0.000017168 13 1 0.000005536 0.000003574 -0.000011877 14 6 0.000005501 -0.000047177 -0.000021638 15 1 -0.000009312 -0.000017476 -0.000006436 16 1 0.000005836 -0.000013603 -0.000001461 17 1 -0.000055087 -0.000021100 -0.000026581 18 1 0.000038143 -0.000015327 0.000027878 19 8 -0.000213694 0.000151448 -0.000003950 20 8 0.000154792 0.000215414 -0.000018184 21 6 0.000026493 -0.000286271 0.000018890 22 1 0.000030263 -0.000044712 0.000000734 23 1 0.000024870 0.000027972 0.000012003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286271 RMS 0.000063515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184340 RMS 0.000027387 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00027 0.00164 0.00351 0.00503 Eigenvalues --- 0.01345 0.01446 0.01497 0.01601 0.02305 Eigenvalues --- 0.02415 0.02530 0.02831 0.03209 0.03563 Eigenvalues --- 0.03632 0.04081 0.04361 0.04649 0.05184 Eigenvalues --- 0.05190 0.05472 0.07154 0.07205 0.07505 Eigenvalues --- 0.07528 0.07946 0.08524 0.09184 0.09548 Eigenvalues --- 0.09586 0.10109 0.10656 0.10985 0.11803 Eigenvalues --- 0.11868 0.12658 0.14572 0.18600 0.18972 Eigenvalues --- 0.23111 0.25498 0.25778 0.25891 0.28658 Eigenvalues --- 0.29248 0.29885 0.30412 0.31512 0.31912 Eigenvalues --- 0.31938 0.32753 0.33974 0.35269 0.35270 Eigenvalues --- 0.35974 0.36064 0.37362 0.38793 0.39103 Eigenvalues --- 0.41552 0.41578 0.43837 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D37 1 -0.56250 -0.56119 0.17601 -0.17353 -0.15476 D49 R6 D13 D10 D50 1 0.15339 0.12359 0.11758 -0.11756 0.11261 RFO step: Lambda0=8.975084748D-09 Lambda=-2.78835152D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529727 RMS(Int)= 0.00001740 Iteration 2 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R2 2.66731 -0.00001 0.00000 -0.00009 -0.00009 2.66722 R3 2.61285 -0.00001 0.00000 0.00016 0.00016 2.61301 R4 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R5 2.61316 -0.00001 0.00000 -0.00014 -0.00014 2.61302 R6 2.61412 0.00003 0.00000 0.00017 0.00017 2.61429 R7 4.35215 -0.00001 0.00000 -0.00155 -0.00155 4.35060 R8 2.04348 -0.00001 0.00000 0.00009 0.00009 2.04356 R9 2.63234 -0.00006 0.00000 -0.00080 -0.00080 2.63154 R10 4.34509 0.00002 0.00000 0.00142 0.00142 4.34651 R11 2.04365 0.00000 0.00000 -0.00009 -0.00009 2.04356 R12 2.63219 0.00005 0.00000 0.00019 0.00019 2.63238 R13 2.05775 0.00000 0.00000 0.00004 0.00004 2.05780 R14 2.86213 0.00002 0.00000 0.00005 0.00005 2.86217 R15 2.05780 0.00000 0.00000 -0.00005 -0.00005 2.05775 R16 2.86219 0.00003 0.00000 0.00010 0.00010 2.86229 R17 2.07625 0.00000 0.00000 0.00005 0.00005 2.07630 R18 2.07554 0.00001 0.00000 -0.00008 -0.00008 2.07546 R19 2.94384 -0.00007 0.00000 -0.00025 -0.00025 2.94359 R20 2.07549 0.00000 0.00000 0.00012 0.00012 2.07561 R21 2.07631 0.00000 0.00000 -0.00004 -0.00004 2.07627 R22 2.68504 -0.00018 0.00000 -0.00165 -0.00164 2.68340 R23 2.68356 0.00018 0.00000 0.00165 0.00165 2.68521 R24 2.08740 -0.00002 0.00000 -0.00008 -0.00008 2.08731 R25 2.06646 0.00000 0.00000 -0.00004 -0.00004 2.06642 A1 2.09029 0.00000 0.00000 -0.00014 -0.00013 2.09016 A2 2.09680 0.00000 0.00000 -0.00036 -0.00036 2.09644 A3 2.06896 0.00000 0.00000 0.00022 0.00021 2.06918 A4 2.09016 0.00000 0.00000 0.00016 0.00016 2.09032 A5 2.06892 0.00000 0.00000 -0.00026 -0.00027 2.06866 A6 2.09656 0.00000 0.00000 0.00046 0.00046 2.09702 A7 1.86770 -0.00001 0.00000 0.00015 0.00014 1.86784 A8 2.22193 -0.00003 0.00000 -0.00115 -0.00115 2.22078 A9 1.90139 0.00004 0.00000 0.00032 0.00032 1.90171 A10 1.54469 0.00003 0.00000 0.00023 0.00024 1.54492 A11 1.78464 -0.00003 0.00000 0.00137 0.00138 1.78602 A12 2.03303 -0.00001 0.00000 -0.00006 -0.00006 2.03296 A13 1.86907 0.00000 0.00000 -0.00022 -0.00023 1.86884 A14 2.22023 0.00001 0.00000 0.00074 0.00074 2.22097 A15 1.90142 -0.00002 0.00000 -0.00005 -0.00005 1.90136 A16 1.54627 0.00000 0.00000 0.00035 0.00035 1.54662 A17 1.78516 0.00000 0.00000 -0.00108 -0.00107 1.78409 A18 2.03278 0.00001 0.00000 -0.00025 -0.00025 2.03253 A19 1.69812 -0.00001 0.00000 -0.00028 -0.00027 1.69784 A20 2.07732 0.00000 0.00000 -0.00050 -0.00050 2.07681 A21 2.10582 0.00000 0.00000 0.00124 0.00123 2.10705 A22 1.73604 0.00000 0.00000 0.00098 0.00098 1.73702 A23 1.64378 0.00002 0.00000 -0.00135 -0.00136 1.64242 A24 2.02387 0.00000 0.00000 -0.00045 -0.00044 2.02343 A25 1.69924 -0.00002 0.00000 0.00022 0.00022 1.69946 A26 2.07667 0.00000 0.00000 0.00054 0.00053 2.07721 A27 2.10636 0.00000 0.00000 -0.00126 -0.00127 2.10509 A28 1.73634 0.00000 0.00000 -0.00118 -0.00118 1.73516 A29 1.64366 0.00001 0.00000 0.00166 0.00165 1.64532 A30 2.02343 0.00001 0.00000 0.00042 0.00043 2.02386 A31 1.88628 0.00000 0.00000 -0.00094 -0.00093 1.88535 A32 1.92253 0.00001 0.00000 0.00056 0.00057 1.92310 A33 1.96899 0.00001 0.00000 0.00032 0.00030 1.96929 A34 1.83809 0.00001 0.00000 0.00037 0.00037 1.83846 A35 1.90586 -0.00001 0.00000 -0.00032 -0.00031 1.90555 A36 1.93667 -0.00001 0.00000 -0.00003 -0.00003 1.93665 A37 1.96930 0.00001 0.00000 -0.00029 -0.00032 1.96898 A38 1.92286 0.00001 0.00000 -0.00048 -0.00047 1.92239 A39 1.88566 0.00000 0.00000 0.00090 0.00091 1.88657 A40 1.93670 -0.00001 0.00000 0.00010 0.00011 1.93681 A41 1.90569 -0.00002 0.00000 0.00001 0.00002 1.90571 A42 1.83819 0.00001 0.00000 -0.00020 -0.00020 1.83799 A43 1.84646 0.00001 0.00000 0.00044 0.00043 1.84689 A44 1.84686 -0.00007 0.00000 -0.00056 -0.00056 1.84630 A45 1.87220 0.00005 0.00000 0.00040 0.00040 1.87261 A46 1.91826 -0.00006 0.00000 -0.00027 -0.00027 1.91798 A47 1.91183 0.00001 0.00000 0.00078 0.00078 1.91261 A48 1.91789 0.00002 0.00000 0.00023 0.00023 1.91813 A49 1.91271 -0.00004 0.00000 -0.00123 -0.00123 1.91148 A50 1.93005 0.00002 0.00000 0.00009 0.00009 1.93014 D1 -0.00026 0.00000 0.00000 0.00116 0.00116 0.00090 D2 2.89176 0.00001 0.00000 0.00280 0.00280 2.89456 D3 -2.89414 0.00000 0.00000 0.00245 0.00245 -2.89169 D4 -0.00212 0.00001 0.00000 0.00409 0.00409 0.00197 D5 -1.74041 0.00002 0.00000 -0.00009 -0.00009 -1.74050 D6 0.09410 0.00001 0.00000 0.00075 0.00076 0.09486 D7 2.80994 0.00000 0.00000 0.00140 0.00141 2.81135 D8 1.15252 0.00002 0.00000 -0.00135 -0.00135 1.15116 D9 2.98703 0.00001 0.00000 -0.00051 -0.00051 2.98652 D10 -0.58032 0.00001 0.00000 0.00014 0.00015 -0.58017 D11 -1.15191 -0.00001 0.00000 -0.00151 -0.00150 -1.15341 D12 -2.98728 0.00000 0.00000 -0.00040 -0.00040 -2.98768 D13 0.58160 -0.00002 0.00000 0.00031 0.00030 0.58190 D14 1.73916 0.00000 0.00000 0.00010 0.00011 1.73927 D15 -0.09621 0.00001 0.00000 0.00121 0.00121 -0.09500 D16 -2.81051 -0.00001 0.00000 0.00191 0.00191 -2.80860 D17 -0.00189 0.00001 0.00000 0.00626 0.00626 0.00437 D18 -1.77529 0.00000 0.00000 0.00562 0.00563 -1.76967 D19 1.91670 0.00000 0.00000 0.00489 0.00489 1.92159 D20 1.76905 0.00003 0.00000 0.00616 0.00616 1.77521 D21 -0.00436 0.00003 0.00000 0.00553 0.00553 0.00117 D22 -2.59555 0.00002 0.00000 0.00479 0.00479 -2.59076 D23 -1.91921 0.00003 0.00000 0.00447 0.00447 -1.91474 D24 2.59057 0.00003 0.00000 0.00383 0.00383 2.59440 D25 -0.00063 0.00002 0.00000 0.00310 0.00310 0.00248 D26 -0.99479 -0.00001 0.00000 -0.00540 -0.00540 -1.00019 D27 -3.10916 -0.00001 0.00000 -0.00504 -0.00504 -3.11421 D28 1.12843 -0.00002 0.00000 -0.00444 -0.00445 1.12398 D29 3.04113 0.00001 0.00000 -0.00429 -0.00429 3.03684 D30 0.92676 0.00001 0.00000 -0.00394 -0.00394 0.92282 D31 -1.11883 0.00000 0.00000 -0.00334 -0.00334 -1.12217 D32 1.00265 0.00001 0.00000 -0.00439 -0.00439 0.99826 D33 -1.11172 0.00002 0.00000 -0.00403 -0.00404 -1.11576 D34 3.12587 0.00001 0.00000 -0.00343 -0.00344 3.12243 D35 -0.18977 0.00001 0.00000 -0.00137 -0.00138 -0.19114 D36 -2.16234 0.00002 0.00000 -0.00230 -0.00230 -2.16463 D37 2.47162 0.00001 0.00000 -0.00326 -0.00326 2.46836 D38 0.99804 0.00000 0.00000 -0.00530 -0.00530 0.99275 D39 3.11212 -0.00001 0.00000 -0.00498 -0.00497 3.10715 D40 -1.12590 0.00001 0.00000 -0.00437 -0.00436 -1.13026 D41 -3.03880 0.00001 0.00000 -0.00442 -0.00442 -3.04322 D42 -0.92472 0.00000 0.00000 -0.00410 -0.00410 -0.92882 D43 1.12044 0.00002 0.00000 -0.00349 -0.00349 1.11696 D44 -1.00016 0.00003 0.00000 -0.00469 -0.00468 -1.00485 D45 1.11392 0.00002 0.00000 -0.00437 -0.00436 1.10955 D46 -3.12410 0.00003 0.00000 -0.00376 -0.00375 -3.12785 D47 0.19063 -0.00002 0.00000 -0.00323 -0.00323 0.18739 D48 2.16498 -0.00003 0.00000 -0.00400 -0.00401 2.16098 D49 -2.46696 -0.00002 0.00000 -0.00422 -0.00422 -2.47118 D50 0.55295 -0.00001 0.00000 -0.00923 -0.00923 0.54372 D51 2.72813 -0.00001 0.00000 -0.00968 -0.00968 2.71845 D52 -1.55556 0.00000 0.00000 -0.00967 -0.00967 -1.56523 D53 -1.21036 -0.00001 0.00000 -0.00830 -0.00830 -1.21866 D54 0.96481 -0.00001 0.00000 -0.00875 -0.00875 0.95606 D55 2.96431 0.00001 0.00000 -0.00874 -0.00874 2.95557 D56 -3.00199 -0.00001 0.00000 -0.00863 -0.00862 -3.01061 D57 -0.82681 -0.00001 0.00000 -0.00908 -0.00908 -0.83589 D58 1.17268 0.00000 0.00000 -0.00907 -0.00906 1.16362 D59 1.56098 0.00000 0.00000 -0.01023 -0.01023 1.55075 D60 -2.72265 0.00001 0.00000 -0.01001 -0.01001 -2.73266 D61 -0.54798 0.00001 0.00000 -0.00939 -0.00939 -0.55737 D62 -2.95754 -0.00002 0.00000 -0.00919 -0.00919 -2.96673 D63 -0.95798 -0.00001 0.00000 -0.00897 -0.00897 -0.96695 D64 1.21669 -0.00001 0.00000 -0.00835 -0.00836 1.20833 D65 -1.16571 -0.00002 0.00000 -0.00959 -0.00959 -1.17530 D66 0.83384 0.00000 0.00000 -0.00937 -0.00937 0.82447 D67 3.00851 0.00000 0.00000 -0.00875 -0.00875 2.99976 D68 -0.00370 0.00000 0.00000 0.01274 0.01273 0.00904 D69 -2.17129 0.00000 0.00000 0.01351 0.01351 -2.15778 D70 2.09336 0.00000 0.00000 0.01369 0.01368 2.10704 D71 -2.10146 0.00001 0.00000 0.01393 0.01393 -2.08753 D72 2.01413 0.00000 0.00000 0.01470 0.01471 2.02884 D73 -0.00440 0.00000 0.00000 0.01488 0.01488 0.01048 D74 2.16322 0.00001 0.00000 0.01369 0.01368 2.17690 D75 -0.00437 0.00000 0.00000 0.01446 0.01446 0.01009 D76 -2.02291 0.00001 0.00000 0.01464 0.01463 -2.00828 D77 -0.30651 0.00001 0.00000 0.00234 0.00234 -0.30417 D78 1.77804 0.00003 0.00000 0.00271 0.00271 1.78075 D79 -2.38128 0.00003 0.00000 0.00315 0.00315 -2.37813 D80 0.30617 -0.00001 0.00000 -0.00057 -0.00057 0.30561 D81 -1.77862 0.00002 0.00000 -0.00061 -0.00061 -1.77922 D82 2.38038 0.00001 0.00000 -0.00008 -0.00008 2.38030 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.025564 0.001800 NO RMS Displacement 0.005297 0.001200 NO Predicted change in Energy=-1.395815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788167 0.705944 1.529978 2 1 0 0.323712 1.246211 2.351029 3 6 0 0.784744 -0.705483 1.529282 4 1 0 0.316977 -1.244455 2.349309 5 6 0 -0.717780 0.693917 -0.868139 6 6 0 -0.716049 -0.689499 -0.871933 7 6 0 1.110384 1.366698 0.358838 8 1 0 0.974747 2.445923 0.307244 9 6 0 1.106157 -1.366017 0.357792 10 1 0 0.966715 -2.444641 0.304290 11 6 0 2.116704 -0.779519 -0.606059 12 1 0 3.113268 -1.138011 -0.313563 13 1 0 1.950599 -1.175705 -1.616839 14 6 0 2.114186 0.778153 -0.610700 15 1 0 1.936609 1.167953 -1.622102 16 1 0 3.112511 1.141732 -0.330829 17 1 0 -0.391172 1.350943 -1.662548 18 1 0 -0.386922 -1.341509 -1.669430 19 8 0 -1.780267 -1.145097 -0.097139 20 8 0 -1.780739 1.142905 -0.088574 21 6 0 -2.579588 -0.002849 0.172563 22 1 0 -3.466489 -0.000816 -0.485807 23 1 0 -2.880974 -0.006275 1.223705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087075 0.000000 3 C 1.411431 2.167240 0.000000 4 H 2.167343 2.490676 1.087079 0.000000 5 C 2.831782 3.428233 3.156506 3.896149 0.000000 6 C 3.158971 3.900712 2.831690 3.428048 1.383422 7 C 1.382747 2.145273 2.402065 3.377808 2.302236 8 H 2.134812 2.457684 3.385386 4.268674 2.704755 9 C 2.401699 3.377713 1.382750 2.145629 3.012139 10 H 3.385318 4.269073 2.135039 2.458599 3.750022 11 C 2.921346 4.007838 2.517792 3.491330 3.205308 12 H 3.493552 4.534996 3.000863 3.862831 4.282575 13 H 3.846337 4.925080 3.387980 4.289963 3.343095 14 C 2.519135 3.492379 2.923716 4.010306 2.844890 15 H 3.386441 4.288744 3.842887 4.920877 2.799813 16 H 3.009167 3.870487 3.505812 4.548850 3.893632 17 H 3.463969 4.078091 3.974851 4.830378 1.081407 18 H 3.976067 4.833775 3.465413 4.081072 2.212350 19 O 3.559595 4.017289 3.068841 3.223881 2.259489 20 O 3.067560 3.223515 3.551859 4.005393 1.392549 21 C 3.699559 3.838622 3.695011 3.830129 2.243852 22 H 4.760777 4.895747 4.757112 4.888673 2.860809 23 H 3.750154 3.620717 3.744297 3.609288 3.089578 6 7 8 9 10 6 C 0.000000 7 C 3.013071 0.000000 8 H 3.752349 1.088938 0.000000 9 C 2.300072 2.732718 3.814539 0.000000 10 H 2.701059 3.814436 4.890572 1.088916 0.000000 11 C 2.846626 2.559287 3.541421 1.514660 2.218974 12 H 3.895716 3.276772 4.219391 2.128661 2.587801 13 H 2.811102 3.327623 4.215516 2.156031 2.503790 14 C 3.198823 1.514597 2.218648 2.559602 3.541228 15 H 3.324075 2.155521 2.506145 3.321240 4.207436 16 H 4.278325 2.129498 2.584199 3.284579 4.227279 17 H 2.212243 2.518118 2.635298 3.702112 4.485395 18 H 1.081408 3.700024 4.483974 2.517839 2.635299 19 O 1.392995 3.856538 4.544123 2.930394 3.065268 20 O 2.259407 2.934085 3.073635 3.850727 4.535784 21 C 2.243933 3.940336 4.318324 3.934113 4.307663 22 H 2.861520 4.850905 5.132255 4.846083 5.123459 23 H 3.089563 4.308595 4.660447 4.300688 4.647114 11 12 13 14 15 11 C 0.000000 12 H 1.098731 0.000000 13 H 1.098286 1.746926 0.000000 14 C 1.557680 2.181316 2.203778 0.000000 15 H 2.203957 2.900737 2.343706 1.098368 0.000000 16 H 2.181418 2.279809 2.893851 1.098713 1.746660 17 H 3.456078 4.505080 3.445276 2.776920 2.335312 18 H 2.777541 3.759137 2.343984 3.445202 3.420298 19 O 3.947028 4.898323 4.028621 4.373716 4.635825 20 O 4.376479 5.404119 4.651283 3.946657 4.021320 21 C 4.823342 5.825248 5.010004 4.822341 4.998763 22 H 5.638518 6.679527 5.657247 5.636162 5.643638 23 H 5.377986 6.290863 5.725414 5.378847 5.717214 16 17 18 19 20 16 H 0.000000 17 H 3.754069 0.000000 18 H 4.494927 2.692464 0.000000 19 O 5.405873 3.257346 2.109996 0.000000 20 O 4.899243 2.109874 3.257936 2.288018 0.000000 21 C 5.827817 3.160624 3.161128 1.419994 1.420952 22 H 6.679272 3.559431 3.561201 2.074557 2.075486 23 H 6.297329 4.046185 4.046403 2.062305 2.062331 21 22 23 21 C 0.000000 22 H 1.104558 0.000000 23 H 1.093502 1.807011 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 -0.817115 -0.709571 1.465093 2 1 0 -0.376629 -1.252468 2.297539 3 6 0 -0.812700 0.701849 1.468434 4 1 0 -0.368129 1.238187 2.302963 5 6 0 0.756597 -0.692059 -0.889077 6 6 0 0.755928 0.691363 -0.889057 7 6 0 -1.106268 -1.366830 0.283403 8 1 0 -0.969960 -2.446013 0.232685 9 6 0 -1.100128 1.365872 0.290106 10 1 0 -0.958473 2.444534 0.243611 11 6 0 -2.083190 0.782824 -0.703794 12 1 0 -3.087440 1.141271 -0.438827 13 1 0 -1.888063 1.181681 -1.708320 14 6 0 -2.081614 -0.774830 -0.712710 15 1 0 -1.875544 -1.161964 -1.719723 16 1 0 -3.087763 -1.138416 -0.462427 17 1 0 0.452316 -1.346630 -1.694303 18 1 0 0.450121 1.345833 -1.693789 19 8 0 1.797939 1.143994 -0.082972 20 8 0 1.796589 -1.144022 -0.080782 21 6 0 2.588458 0.000389 0.206218 22 1 0 3.493767 -0.000502 -0.426603 23 1 0 2.859757 0.000672 1.265531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535781 0.9988280 0.9272182 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 649.1303872478 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= 0.999999 -0.001046 -0.000005 0.000182 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585444 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014812 0.000012171 -0.000006185 2 1 -0.000003275 0.000003892 -0.000002352 3 6 0.000006218 -0.000003888 0.000015398 4 1 -0.000009602 0.000004312 -0.000009410 5 6 0.000155623 0.000007821 -0.000143011 6 6 0.000026421 0.000025029 -0.000017313 7 6 0.000006892 0.000028617 0.000018045 8 1 -0.000007331 -0.000000416 -0.000004650 9 6 -0.000002815 -0.000021006 -0.000028647 10 1 0.000017314 -0.000003017 0.000022265 11 6 0.000001663 0.000000745 -0.000005035 12 1 0.000001555 -0.000004663 -0.000013828 13 1 -0.000016140 0.000013355 0.000001518 14 6 -0.000014333 -0.000021738 -0.000008718 15 1 0.000011256 -0.000001387 -0.000000316 16 1 -0.000002207 -0.000007181 0.000015889 17 1 0.000042795 0.000013436 0.000017297 18 1 -0.000022855 0.000019462 -0.000022500 19 8 0.000113290 -0.000162838 0.000019440 20 8 -0.000212713 -0.000209962 0.000012490 21 6 -0.000072978 0.000291326 0.000122857 22 1 0.000015544 0.000043543 -0.000008355 23 1 -0.000019510 -0.000027615 0.000025122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291326 RMS 0.000065354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212180 RMS 0.000029867 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00031 0.00111 0.00372 0.00497 Eigenvalues --- 0.01345 0.01453 0.01498 0.01605 0.02310 Eigenvalues --- 0.02426 0.02535 0.02838 0.03204 0.03566 Eigenvalues --- 0.03636 0.04081 0.04361 0.04653 0.05173 Eigenvalues --- 0.05191 0.05472 0.07016 0.07207 0.07497 Eigenvalues --- 0.07506 0.07948 0.08523 0.09149 0.09566 Eigenvalues --- 0.09604 0.10166 0.10656 0.11000 0.11804 Eigenvalues --- 0.11868 0.12666 0.14573 0.18601 0.18967 Eigenvalues --- 0.23124 0.25494 0.25799 0.25891 0.28658 Eigenvalues --- 0.29264 0.29885 0.30412 0.31513 0.31911 Eigenvalues --- 0.31918 0.32767 0.33984 0.35269 0.35270 Eigenvalues --- 0.35974 0.36065 0.37465 0.38793 0.39123 Eigenvalues --- 0.41554 0.41573 0.43836 Eigenvectors required to have negative eigenvalues: R10 R7 D24 D22 D49 1 -0.56596 -0.55897 -0.17557 0.17372 0.15596 D37 R6 D13 D10 D18 1 -0.15352 0.12304 0.11786 -0.11583 -0.11402 RFO step: Lambda0=1.398489657D-11 Lambda=-2.51987436D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00605698 RMS(Int)= 0.00002160 Iteration 2 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05427 0.00000 0.00000 0.00002 0.00002 2.05430 R2 2.66722 0.00001 0.00000 0.00000 0.00000 2.66722 R3 2.61301 -0.00001 0.00000 0.00011 0.00011 2.61312 R4 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R5 2.61302 0.00001 0.00000 0.00003 0.00003 2.61305 R6 2.61429 -0.00003 0.00000 -0.00006 -0.00007 2.61422 R7 4.35060 -0.00001 0.00000 -0.00249 -0.00249 4.34811 R8 2.04356 0.00001 0.00000 -0.00001 -0.00001 2.04355 R9 2.63154 0.00014 0.00000 0.00020 0.00020 2.63174 R10 4.34651 -0.00001 0.00000 0.00288 0.00288 4.34939 R11 2.04356 0.00000 0.00000 -0.00005 -0.00005 2.04352 R12 2.63238 0.00007 0.00000 -0.00059 -0.00059 2.63179 R13 2.05780 0.00000 0.00000 -0.00004 -0.00004 2.05776 R14 2.86217 0.00001 0.00000 0.00006 0.00006 2.86223 R15 2.05775 0.00000 0.00000 0.00003 0.00003 2.05779 R16 2.86229 0.00000 0.00000 -0.00004 -0.00004 2.86225 R17 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R18 2.07546 0.00000 0.00000 0.00012 0.00012 2.07558 R19 2.94359 0.00000 0.00000 -0.00002 -0.00002 2.94357 R20 2.07561 0.00000 0.00000 -0.00013 -0.00013 2.07549 R21 2.07627 0.00000 0.00000 0.00003 0.00003 2.07630 R22 2.68340 0.00021 0.00000 0.00039 0.00039 2.68379 R23 2.68521 -0.00015 0.00000 -0.00006 -0.00006 2.68515 R24 2.08731 -0.00001 0.00000 -0.00010 -0.00010 2.08721 R25 2.06642 0.00003 0.00000 0.00014 0.00014 2.06656 A1 2.09016 0.00000 0.00000 0.00006 0.00006 2.09022 A2 2.09644 -0.00001 0.00000 0.00035 0.00035 2.09679 A3 2.06918 0.00000 0.00000 -0.00028 -0.00029 2.06889 A4 2.09032 0.00000 0.00000 -0.00005 -0.00005 2.09027 A5 2.06866 0.00000 0.00000 0.00029 0.00028 2.06894 A6 2.09702 0.00000 0.00000 -0.00039 -0.00039 2.09663 A7 1.86784 0.00001 0.00000 0.00062 0.00061 1.86845 A8 2.22078 0.00002 0.00000 -0.00038 -0.00038 2.22040 A9 1.90171 -0.00005 0.00000 0.00038 0.00037 1.90209 A10 1.54492 -0.00001 0.00000 0.00164 0.00164 1.54656 A11 1.78602 0.00000 0.00000 -0.00106 -0.00105 1.78497 A12 2.03296 0.00003 0.00000 -0.00080 -0.00079 2.03217 A13 1.86884 0.00000 0.00000 -0.00059 -0.00060 1.86824 A14 2.22097 -0.00002 0.00000 0.00031 0.00031 2.22128 A15 1.90136 0.00001 0.00000 0.00007 0.00007 1.90143 A16 1.54662 0.00001 0.00000 -0.00181 -0.00181 1.54481 A17 1.78409 -0.00002 0.00000 0.00239 0.00239 1.78648 A18 2.03253 0.00001 0.00000 -0.00019 -0.00019 2.03235 A19 1.69784 -0.00001 0.00000 0.00150 0.00150 1.69934 A20 2.07681 -0.00001 0.00000 0.00017 0.00017 2.07699 A21 2.10705 0.00000 0.00000 -0.00155 -0.00156 2.10549 A22 1.73702 0.00001 0.00000 -0.00124 -0.00124 1.73579 A23 1.64242 -0.00001 0.00000 0.00199 0.00199 1.64441 A24 2.02343 0.00001 0.00000 0.00042 0.00042 2.02386 A25 1.69946 -0.00001 0.00000 -0.00106 -0.00106 1.69840 A26 2.07721 0.00000 0.00000 -0.00010 -0.00010 2.07711 A27 2.10509 0.00000 0.00000 0.00138 0.00137 2.10647 A28 1.73516 0.00001 0.00000 0.00122 0.00122 1.73638 A29 1.64532 0.00000 0.00000 -0.00214 -0.00215 1.64317 A30 2.02386 0.00001 0.00000 -0.00044 -0.00043 2.02343 A31 1.88535 0.00000 0.00000 0.00079 0.00079 1.88615 A32 1.92310 0.00000 0.00000 -0.00053 -0.00052 1.92258 A33 1.96929 0.00000 0.00000 -0.00005 -0.00008 1.96921 A34 1.83846 0.00000 0.00000 -0.00036 -0.00037 1.83809 A35 1.90555 0.00000 0.00000 0.00004 0.00005 1.90560 A36 1.93665 0.00000 0.00000 0.00012 0.00013 1.93678 A37 1.96898 0.00001 0.00000 0.00015 0.00012 1.96910 A38 1.92239 0.00000 0.00000 0.00059 0.00060 1.92299 A39 1.88657 0.00000 0.00000 -0.00084 -0.00083 1.88574 A40 1.93681 -0.00001 0.00000 -0.00015 -0.00014 1.93667 A41 1.90571 0.00000 0.00000 -0.00016 -0.00015 1.90555 A42 1.83799 0.00000 0.00000 0.00039 0.00038 1.83837 A43 1.84689 0.00001 0.00000 0.00103 0.00102 1.84791 A44 1.84630 0.00011 0.00000 0.00105 0.00103 1.84733 A45 1.87261 -0.00007 0.00000 0.00040 0.00039 1.87300 A46 1.91798 0.00003 0.00000 -0.00001 -0.00001 1.91798 A47 1.91261 0.00001 0.00000 -0.00025 -0.00025 1.91236 A48 1.91813 -0.00004 0.00000 -0.00014 -0.00014 1.91799 A49 1.91148 0.00006 0.00000 0.00034 0.00034 1.91183 A50 1.93014 0.00000 0.00000 -0.00032 -0.00032 1.92982 D1 0.00090 0.00000 0.00000 -0.00154 -0.00154 -0.00064 D2 2.89456 -0.00001 0.00000 -0.00229 -0.00229 2.89227 D3 -2.89169 0.00000 0.00000 -0.00216 -0.00216 -2.89385 D4 0.00197 0.00000 0.00000 -0.00291 -0.00291 -0.00094 D5 -1.74050 0.00000 0.00000 0.00080 0.00079 -1.73971 D6 0.09486 0.00000 0.00000 0.00030 0.00030 0.09516 D7 2.81135 0.00001 0.00000 -0.00215 -0.00214 2.80921 D8 1.15116 0.00000 0.00000 0.00138 0.00137 1.15254 D9 2.98652 0.00000 0.00000 0.00088 0.00088 2.98740 D10 -0.58017 0.00001 0.00000 -0.00156 -0.00156 -0.58173 D11 -1.15341 0.00000 0.00000 0.00166 0.00166 -1.15175 D12 -2.98768 0.00000 0.00000 0.00090 0.00090 -2.98678 D13 0.58190 0.00000 0.00000 -0.00122 -0.00123 0.58068 D14 1.73927 0.00000 0.00000 0.00095 0.00095 1.74022 D15 -0.09500 -0.00001 0.00000 0.00019 0.00019 -0.09481 D16 -2.80860 -0.00001 0.00000 -0.00193 -0.00193 -2.81053 D17 0.00437 -0.00001 0.00000 -0.00715 -0.00715 -0.00278 D18 -1.76967 -0.00002 0.00000 -0.00437 -0.00437 -1.77403 D19 1.92159 -0.00004 0.00000 -0.00466 -0.00466 1.91694 D20 1.77521 -0.00001 0.00000 -0.00462 -0.00462 1.77058 D21 0.00117 -0.00002 0.00000 -0.00184 -0.00184 -0.00067 D22 -2.59076 -0.00003 0.00000 -0.00213 -0.00213 -2.59289 D23 -1.91474 0.00000 0.00000 -0.00640 -0.00640 -1.92115 D24 2.59440 -0.00001 0.00000 -0.00362 -0.00362 2.59078 D25 0.00248 -0.00002 0.00000 -0.00391 -0.00391 -0.00143 D26 -1.00019 0.00001 0.00000 0.00630 0.00630 -0.99389 D27 -3.11421 0.00002 0.00000 0.00602 0.00602 -3.10818 D28 1.12398 0.00000 0.00000 0.00535 0.00535 1.12933 D29 3.03684 -0.00001 0.00000 0.00597 0.00597 3.04281 D30 0.92282 0.00000 0.00000 0.00569 0.00569 0.92851 D31 -1.12217 -0.00001 0.00000 0.00502 0.00501 -1.11716 D32 0.99826 -0.00004 0.00000 0.00649 0.00649 1.00474 D33 -1.11576 -0.00003 0.00000 0.00621 0.00621 -1.10955 D34 3.12243 -0.00004 0.00000 0.00554 0.00553 3.12796 D35 -0.19114 0.00001 0.00000 0.00791 0.00791 -0.18323 D36 -2.16463 0.00001 0.00000 0.00757 0.00758 -2.15705 D37 2.46836 0.00002 0.00000 0.00644 0.00645 2.47480 D38 0.99275 0.00001 0.00000 0.00611 0.00611 0.99886 D39 3.10715 0.00000 0.00000 0.00603 0.00603 3.11318 D40 -1.13026 0.00001 0.00000 0.00530 0.00531 -1.12495 D41 -3.04322 -0.00001 0.00000 0.00564 0.00564 -3.03759 D42 -0.92882 -0.00001 0.00000 0.00555 0.00555 -0.92327 D43 1.11696 0.00000 0.00000 0.00482 0.00483 1.12179 D44 -1.00485 0.00001 0.00000 0.00522 0.00522 -0.99963 D45 1.10955 0.00000 0.00000 0.00513 0.00514 1.11469 D46 -3.12785 0.00001 0.00000 0.00441 0.00442 -3.12344 D47 0.18739 -0.00001 0.00000 -0.00178 -0.00178 0.18561 D48 2.16098 -0.00001 0.00000 -0.00131 -0.00131 2.15966 D49 -2.47118 -0.00001 0.00000 -0.00220 -0.00220 -2.47338 D50 0.54372 0.00000 0.00000 0.01047 0.01047 0.55419 D51 2.71845 0.00000 0.00000 0.01084 0.01084 2.72928 D52 -1.56523 0.00000 0.00000 0.01115 0.01115 -1.55408 D53 -1.21866 0.00001 0.00000 0.00776 0.00777 -1.21089 D54 0.95606 0.00001 0.00000 0.00813 0.00814 0.96420 D55 2.95557 0.00001 0.00000 0.00845 0.00845 2.96402 D56 -3.01061 0.00001 0.00000 0.00806 0.00806 -3.00255 D57 -0.83589 0.00000 0.00000 0.00843 0.00843 -0.82746 D58 1.16362 0.00001 0.00000 0.00874 0.00874 1.17236 D59 1.55075 0.00001 0.00000 0.01071 0.01071 1.56146 D60 -2.73266 0.00001 0.00000 0.01043 0.01044 -2.72222 D61 -0.55737 0.00001 0.00000 0.01015 0.01015 -0.54722 D62 -2.96673 0.00000 0.00000 0.00840 0.00840 -2.95833 D63 -0.96695 0.00000 0.00000 0.00813 0.00813 -0.95882 D64 1.20833 0.00000 0.00000 0.00785 0.00784 1.21618 D65 -1.17530 0.00001 0.00000 0.00859 0.00859 -1.16671 D66 0.82447 0.00001 0.00000 0.00832 0.00832 0.83279 D67 2.99976 0.00001 0.00000 0.00804 0.00803 3.00779 D68 0.00904 0.00000 0.00000 -0.01365 -0.01365 -0.00462 D69 -2.15778 -0.00001 0.00000 -0.01444 -0.01443 -2.17221 D70 2.10704 -0.00001 0.00000 -0.01473 -0.01473 2.09231 D71 -2.08753 0.00000 0.00000 -0.01464 -0.01464 -2.10217 D72 2.02884 -0.00001 0.00000 -0.01542 -0.01542 2.01342 D73 0.01048 -0.00001 0.00000 -0.01572 -0.01572 -0.00524 D74 2.17690 0.00000 0.00000 -0.01430 -0.01430 2.16260 D75 0.01009 -0.00001 0.00000 -0.01508 -0.01508 -0.00499 D76 -2.00828 -0.00001 0.00000 -0.01537 -0.01538 -2.02365 D77 -0.30417 0.00003 0.00000 0.00671 0.00671 -0.29746 D78 1.78075 -0.00004 0.00000 0.00678 0.00677 1.78752 D79 -2.37813 -0.00001 0.00000 0.00621 0.00621 -2.37192 D80 0.30561 -0.00003 0.00000 -0.00909 -0.00908 0.29652 D81 -1.77922 -0.00001 0.00000 -0.00923 -0.00923 -1.78845 D82 2.38030 -0.00002 0.00000 -0.00897 -0.00897 2.37133 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.028025 0.001800 NO RMS Displacement 0.006058 0.001200 NO Predicted change in Energy=-1.267525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784172 0.704946 1.529413 2 1 0 0.316510 1.243783 2.349599 3 6 0 0.786165 -0.706485 1.529216 4 1 0 0.320562 -1.246915 2.349524 5 6 0 -0.716238 0.690479 -0.872813 6 6 0 -0.716912 -0.692905 -0.870783 7 6 0 1.106288 1.366199 0.358460 8 1 0 0.967548 2.444968 0.306012 9 6 0 1.109026 -1.366544 0.357837 10 1 0 0.972762 -2.445623 0.304947 11 6 0 2.115059 -0.777723 -0.609283 12 1 0 3.112813 -1.139932 -0.325601 13 1 0 1.941266 -1.168733 -1.620856 14 6 0 2.116063 0.779942 -0.606296 15 1 0 1.947824 1.174923 -1.617213 16 1 0 3.112802 1.139721 -0.315998 17 1 0 -0.386893 1.343256 -1.669584 18 1 0 -0.388967 -1.349087 -1.665305 19 8 0 -1.781469 -1.143370 -0.094019 20 8 0 -1.781204 1.145114 -0.099092 21 6 0 -2.578543 0.001119 0.173922 22 1 0 -3.469628 -0.000349 -0.478685 23 1 0 -2.873505 0.003717 1.226967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087087 0.000000 3 C 1.411433 2.167291 0.000000 4 H 2.167320 2.490701 1.087086 0.000000 5 C 2.832337 3.428797 3.158871 3.900244 0.000000 6 C 3.157243 3.897381 2.831858 3.428360 1.383386 7 C 1.382803 2.145546 2.401909 3.377879 2.300919 8 H 2.134951 2.458240 3.385378 4.269020 2.702405 9 C 2.401914 3.377722 1.382768 2.145415 3.012878 10 H 3.385405 4.268838 2.135006 2.458162 3.751663 11 C 2.922942 4.009520 2.518773 3.492120 3.200204 12 H 3.502459 4.545118 3.006911 3.868385 4.279191 13 H 3.843662 4.921847 3.386870 4.289139 3.328448 14 C 2.518097 3.491540 2.922073 4.008596 2.846219 15 H 3.387657 4.289700 3.845669 4.924255 2.808210 16 H 3.002847 3.864646 3.496646 4.538463 3.895306 17 H 3.465894 4.081483 3.976158 4.833499 1.081402 18 H 3.975114 4.831162 3.463934 4.078323 2.212460 19 O 3.554479 4.008901 3.068958 3.224928 2.259256 20 O 3.070331 3.225868 3.559661 4.016832 1.392655 21 C 3.693316 3.828722 3.695779 3.833490 2.244783 22 H 4.756544 4.886910 4.758368 4.890627 2.865961 23 H 3.736549 3.601979 3.740177 3.609193 3.087801 6 7 8 9 10 6 C 0.000000 7 C 3.012475 0.000000 8 H 3.750799 1.088918 0.000000 9 C 2.301597 2.732744 3.814489 0.000000 10 H 2.703582 3.814535 4.890593 1.088934 0.000000 11 C 2.845284 2.559404 3.541226 1.514640 2.218683 12 H 3.894080 3.282495 4.225234 2.129226 2.585003 13 H 2.802666 3.322764 4.209486 2.155685 2.505428 14 C 3.203901 1.514628 2.218942 2.559507 3.541436 15 H 3.338676 2.155935 2.504545 3.326178 4.213526 16 H 4.281707 2.128917 2.587022 3.278801 4.221379 17 H 2.212001 2.518547 2.636524 3.700166 4.483641 18 H 1.081383 3.701917 4.485652 2.517418 2.634120 19 O 1.392681 3.852507 4.537983 2.934100 3.072592 20 O 2.259764 2.931866 3.067469 3.856247 4.543232 21 C 2.244715 3.933888 4.308666 3.937321 4.314566 22 H 2.865452 4.848429 5.126778 4.850807 5.131107 23 H 3.088159 4.295277 4.643441 4.300413 4.652220 11 12 13 14 15 11 C 0.000000 12 H 1.098720 0.000000 13 H 1.098350 1.746722 0.000000 14 C 1.557668 2.181334 2.203910 0.000000 15 H 2.203795 2.895516 2.343668 1.098302 0.000000 16 H 2.181306 2.279673 2.898984 1.098728 1.746875 17 H 3.447108 4.496716 3.425316 2.777174 2.341364 18 H 2.777011 3.755133 2.337625 3.453902 3.439990 19 O 3.947420 4.899759 4.023758 4.376335 4.647820 20 O 4.374752 5.405936 4.639659 3.947061 4.026317 21 C 4.821816 5.826067 5.001845 4.822305 5.007392 22 H 5.640043 6.682111 5.652207 5.641372 5.659178 23 H 5.372917 6.289229 5.715484 5.372072 5.718942 16 17 18 19 20 16 H 0.000000 17 H 3.757857 0.000000 18 H 4.503019 2.692347 0.000000 19 O 5.405152 3.257384 2.109578 0.000000 20 O 4.898813 2.109456 3.257665 2.288489 0.000000 21 C 5.824762 3.162779 3.162286 1.420202 1.420919 22 H 6.682411 3.567459 3.566178 2.074691 2.075320 23 H 6.285469 4.045690 4.045769 2.062367 2.062605 21 22 23 21 C 0.000000 22 H 1.104504 0.000000 23 H 1.093579 1.806829 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 -0.813220 -0.702373 1.468367 2 1 0 -0.369275 -1.239536 2.302709 3 6 0 -0.815621 0.709055 1.465500 4 1 0 -0.374056 1.251156 2.297907 5 6 0 0.755918 -0.691809 -0.889561 6 6 0 0.756127 0.691577 -0.890073 7 6 0 -1.101199 -1.365893 0.289828 8 1 0 -0.960685 -2.444708 0.243403 9 6 0 -1.104722 1.366843 0.284068 10 1 0 -0.967304 2.445870 0.233137 11 6 0 -2.082239 0.775892 -0.710604 12 1 0 -3.087875 1.138276 -0.456518 13 1 0 -1.879427 1.165099 -1.717459 14 6 0 -2.082870 -0.781765 -0.704764 15 1 0 -1.885398 -1.178548 -1.709669 16 1 0 -3.087470 -1.141355 -0.442699 17 1 0 0.449908 -1.346166 -1.694300 18 1 0 0.451065 1.346181 -1.694945 19 8 0 1.797680 1.143842 -0.083733 20 8 0 1.798234 -1.144648 -0.084576 21 6 0 2.587022 0.000125 0.209228 22 1 0 3.496577 0.000701 -0.417382 23 1 0 2.851458 -0.000432 1.270353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530209 0.9988337 0.9272896 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 649.1097733192 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 0.001974 -0.000024 -0.000476 Ang= 0.23 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) = -500.490585960 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 -0.000024509 0.000014208 -0.000011548 2 1 -0.000001241 0.000001189 -0.000001753 3 6 0.000002145 -0.000009060 -0.000003385 4 1 -0.000003078 0.000000889 -0.000004562 5 6 0.000099174 0.000012806 -0.000128392 6 6 0.000009849 0.000032174 -0.000034592 7 6 0.000001868 0.000006929 0.000011771 8 1 0.000005321 0.000001918 0.000000821 9 6 -0.000005881 -0.000006067 -0.000006559 10 1 -0.000000572 0.000000032 0.000019360 11 6 0.000003544 -0.000007721 -0.000006701 12 1 -0.000001337 0.000000821 0.000002329 13 1 0.000001060 0.000002772 -0.000000958 14 6 -0.000007957 -0.000010643 0.000000361 15 1 -0.000008306 -0.000005852 0.000000914 16 1 -0.000000914 0.000004077 -0.000006432 17 1 0.000010863 0.000006714 0.000001849 18 1 0.000007453 0.000024547 -0.000014458 19 8 0.000100282 -0.000138167 0.000046587 20 8 -0.000099502 -0.000183828 0.000075514 21 6 -0.000076797 0.000236363 0.000049855 22 1 0.000012368 0.000036921 -0.000009141 23 1 -0.000023832 -0.000021020 0.000019119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236363 RMS 0.000051081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172588 RMS 0.000023584 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03866 0.00050 0.00155 0.00362 0.00490 Eigenvalues --- 0.01344 0.01452 0.01495 0.01605 0.02311 Eigenvalues --- 0.02433 0.02536 0.02826 0.03203 0.03565 Eigenvalues --- 0.03639 0.04080 0.04361 0.04659 0.05166 Eigenvalues --- 0.05191 0.05472 0.06953 0.07208 0.07489 Eigenvalues --- 0.07507 0.07954 0.08524 0.09146 0.09566 Eigenvalues --- 0.09664 0.10243 0.10658 0.11018 0.11805 Eigenvalues --- 0.11868 0.12674 0.14573 0.18604 0.18968 Eigenvalues --- 0.23154 0.25498 0.25851 0.25891 0.28659 Eigenvalues --- 0.29301 0.29885 0.30412 0.31513 0.31914 Eigenvalues --- 0.31926 0.32780 0.33994 0.35269 0.35270 Eigenvalues --- 0.35974 0.36066 0.37528 0.38793 0.39137 Eigenvalues --- 0.41553 0.41593 0.43836 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D37 1 -0.56345 -0.56204 0.17470 -0.17366 -0.15587 D49 R6 D13 D10 D18 1 0.15548 0.12279 0.11693 -0.11630 -0.11261 RFO step: Lambda0=1.708211697D-11 Lambda=-1.30482941D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267431 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R2 2.66722 0.00001 0.00000 0.00001 0.00001 2.66723 R3 2.61312 -0.00001 0.00000 -0.00009 -0.00009 2.61303 R4 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R5 2.61305 -0.00001 0.00000 0.00002 0.00002 2.61307 R6 2.61422 -0.00004 0.00000 -0.00003 -0.00003 2.61419 R7 4.34811 -0.00002 0.00000 0.00123 0.00123 4.34933 R8 2.04355 0.00001 0.00000 -0.00002 -0.00002 2.04353 R9 2.63174 0.00009 0.00000 0.00032 0.00032 2.63205 R10 4.34939 -0.00001 0.00000 -0.00173 -0.00173 4.34766 R11 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R12 2.63179 0.00007 0.00000 0.00036 0.00036 2.63214 R13 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R14 2.86223 0.00000 0.00000 -0.00001 -0.00001 2.86222 R15 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R16 2.86225 0.00000 0.00000 0.00000 0.00000 2.86225 R17 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R18 2.07558 0.00000 0.00000 -0.00006 -0.00006 2.07552 R19 2.94357 0.00001 0.00000 0.00000 0.00000 2.94357 R20 2.07549 0.00000 0.00000 0.00005 0.00005 2.07554 R21 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.68379 0.00017 0.00000 0.00090 0.00090 2.68469 R23 2.68515 -0.00012 0.00000 -0.00097 -0.00097 2.68418 R24 2.08721 0.00000 0.00000 0.00003 0.00003 2.08724 R25 2.06656 0.00002 0.00000 0.00001 0.00001 2.06658 A1 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A2 2.09679 0.00000 0.00000 -0.00014 -0.00014 2.09666 A3 2.06889 0.00000 0.00000 0.00008 0.00008 2.06897 A4 2.09027 0.00000 0.00000 -0.00001 -0.00001 2.09026 A5 2.06894 0.00000 0.00000 -0.00005 -0.00005 2.06889 A6 2.09663 0.00000 0.00000 0.00009 0.00009 2.09672 A7 1.86845 0.00001 0.00000 -0.00025 -0.00025 1.86819 A8 2.22040 0.00001 0.00000 0.00071 0.00071 2.22111 A9 1.90209 -0.00003 0.00000 -0.00054 -0.00054 1.90154 A10 1.54656 0.00000 0.00000 -0.00094 -0.00094 1.54562 A11 1.78497 -0.00002 0.00000 0.00032 0.00032 1.78529 A12 2.03217 0.00003 0.00000 0.00039 0.00039 2.03256 A13 1.86824 0.00000 0.00000 0.00031 0.00031 1.86855 A14 2.22128 -0.00002 0.00000 -0.00054 -0.00054 2.22074 A15 1.90143 0.00001 0.00000 0.00024 0.00024 1.90167 A16 1.54481 0.00001 0.00000 0.00129 0.00129 1.54610 A17 1.78648 -0.00003 0.00000 -0.00154 -0.00154 1.78494 A18 2.03235 0.00002 0.00000 0.00014 0.00014 2.03249 A19 1.69934 -0.00001 0.00000 -0.00093 -0.00093 1.69841 A20 2.07699 -0.00001 0.00000 -0.00002 -0.00002 2.07697 A21 2.10549 0.00000 0.00000 0.00070 0.00070 2.10619 A22 1.73579 0.00001 0.00000 0.00058 0.00058 1.73636 A23 1.64441 0.00000 0.00000 -0.00081 -0.00081 1.64360 A24 2.02386 0.00001 0.00000 -0.00018 -0.00018 2.02367 A25 1.69840 -0.00001 0.00000 0.00046 0.00046 1.69886 A26 2.07711 -0.00001 0.00000 -0.00016 -0.00016 2.07695 A27 2.10647 0.00000 0.00000 -0.00057 -0.00057 2.10589 A28 1.73638 0.00001 0.00000 -0.00037 -0.00037 1.73601 A29 1.64317 0.00000 0.00000 0.00097 0.00097 1.64414 A30 2.02343 0.00001 0.00000 0.00029 0.00029 2.02373 A31 1.88615 0.00000 0.00000 -0.00025 -0.00025 1.88590 A32 1.92258 0.00000 0.00000 0.00022 0.00022 1.92280 A33 1.96921 0.00000 0.00000 -0.00004 -0.00004 1.96917 A34 1.83809 0.00000 0.00000 0.00020 0.00019 1.83829 A35 1.90560 0.00000 0.00000 0.00001 0.00001 1.90561 A36 1.93678 0.00000 0.00000 -0.00012 -0.00012 1.93666 A37 1.96910 0.00000 0.00000 0.00007 0.00007 1.96917 A38 1.92299 0.00000 0.00000 -0.00028 -0.00028 1.92271 A39 1.88574 0.00000 0.00000 0.00029 0.00029 1.88603 A40 1.93667 0.00000 0.00000 0.00003 0.00003 1.93670 A41 1.90555 0.00000 0.00000 0.00005 0.00005 1.90561 A42 1.83837 0.00000 0.00000 -0.00017 -0.00017 1.83820 A43 1.84791 0.00000 0.00000 -0.00057 -0.00058 1.84733 A44 1.84733 0.00009 0.00000 0.00020 0.00020 1.84753 A45 1.87300 -0.00006 0.00000 -0.00032 -0.00032 1.87267 A46 1.91798 0.00004 0.00000 0.00002 0.00002 1.91800 A47 1.91236 0.00000 0.00000 -0.00028 -0.00028 1.91209 A48 1.91799 -0.00003 0.00000 -0.00007 -0.00007 1.91791 A49 1.91183 0.00004 0.00000 0.00051 0.00051 1.91233 A50 1.92982 0.00000 0.00000 0.00013 0.00013 1.92995 D1 -0.00064 0.00000 0.00000 0.00078 0.00078 0.00014 D2 2.89227 0.00000 0.00000 0.00091 0.00091 2.89318 D3 -2.89385 0.00000 0.00000 0.00092 0.00092 -2.89293 D4 -0.00094 0.00000 0.00000 0.00105 0.00105 0.00011 D5 -1.73971 0.00000 0.00000 -0.00033 -0.00033 -1.74005 D6 0.09516 0.00000 0.00000 -0.00023 -0.00023 0.09493 D7 2.80921 0.00001 0.00000 0.00105 0.00105 2.81026 D8 1.15254 0.00000 0.00000 -0.00045 -0.00045 1.15209 D9 2.98740 0.00000 0.00000 -0.00034 -0.00034 2.98706 D10 -0.58173 0.00001 0.00000 0.00093 0.00093 -0.58080 D11 -1.15175 0.00000 0.00000 -0.00069 -0.00069 -1.15244 D12 -2.98678 0.00000 0.00000 -0.00049 -0.00049 -2.98727 D13 0.58068 0.00000 0.00000 0.00061 0.00061 0.58129 D14 1.74022 0.00000 0.00000 -0.00057 -0.00057 1.73965 D15 -0.09481 0.00000 0.00000 -0.00037 -0.00037 -0.09518 D16 -2.81053 -0.00001 0.00000 0.00073 0.00072 -2.80981 D17 -0.00278 -0.00001 0.00000 0.00337 0.00337 0.00059 D18 -1.77403 -0.00002 0.00000 0.00163 0.00163 -1.77240 D19 1.91694 -0.00003 0.00000 0.00186 0.00186 1.91879 D20 1.77058 0.00001 0.00000 0.00223 0.00223 1.77281 D21 -0.00067 0.00000 0.00000 0.00049 0.00049 -0.00018 D22 -2.59289 -0.00002 0.00000 0.00072 0.00072 -2.59217 D23 -1.92115 0.00002 0.00000 0.00337 0.00337 -1.91778 D24 2.59078 0.00001 0.00000 0.00163 0.00163 2.59241 D25 -0.00143 0.00000 0.00000 0.00186 0.00185 0.00042 D26 -0.99389 0.00000 0.00000 -0.00308 -0.00308 -0.99696 D27 -3.10818 0.00001 0.00000 -0.00295 -0.00295 -3.11113 D28 1.12933 0.00000 0.00000 -0.00268 -0.00268 1.12665 D29 3.04281 -0.00001 0.00000 -0.00343 -0.00343 3.03938 D30 0.92851 0.00000 0.00000 -0.00330 -0.00330 0.92521 D31 -1.11716 -0.00001 0.00000 -0.00303 -0.00303 -1.12019 D32 1.00474 -0.00003 0.00000 -0.00364 -0.00364 1.00111 D33 -1.10955 -0.00003 0.00000 -0.00351 -0.00351 -1.11306 D34 3.12796 -0.00003 0.00000 -0.00324 -0.00324 3.12472 D35 -0.18323 -0.00001 0.00000 -0.00328 -0.00328 -0.18651 D36 -2.15705 0.00000 0.00000 -0.00294 -0.00294 -2.15999 D37 2.47480 0.00000 0.00000 -0.00212 -0.00212 2.47268 D38 0.99886 0.00001 0.00000 -0.00291 -0.00291 0.99595 D39 3.11318 0.00000 0.00000 -0.00305 -0.00304 3.11013 D40 -1.12495 0.00000 0.00000 -0.00259 -0.00259 -1.12754 D41 -3.03759 -0.00001 0.00000 -0.00294 -0.00294 -3.04053 D42 -0.92327 -0.00002 0.00000 -0.00308 -0.00308 -0.92635 D43 1.12179 -0.00001 0.00000 -0.00262 -0.00262 1.11917 D44 -0.99963 0.00001 0.00000 -0.00262 -0.00262 -1.00225 D45 1.11469 0.00000 0.00000 -0.00275 -0.00275 1.11194 D46 -3.12344 0.00001 0.00000 -0.00230 -0.00230 -3.12573 D47 0.18561 0.00000 0.00000 0.00018 0.00018 0.18580 D48 2.15966 -0.00001 0.00000 -0.00009 -0.00010 2.15957 D49 -2.47338 -0.00001 0.00000 0.00063 0.00063 -2.47275 D50 0.55419 -0.00001 0.00000 -0.00462 -0.00462 0.54958 D51 2.72928 -0.00001 0.00000 -0.00474 -0.00475 2.72454 D52 -1.55408 -0.00001 0.00000 -0.00493 -0.00493 -1.55901 D53 -1.21089 0.00000 0.00000 -0.00315 -0.00315 -1.21404 D54 0.96420 0.00000 0.00000 -0.00328 -0.00328 0.96092 D55 2.96402 0.00000 0.00000 -0.00346 -0.00346 2.96056 D56 -3.00255 0.00000 0.00000 -0.00335 -0.00335 -3.00590 D57 -0.82746 0.00000 0.00000 -0.00348 -0.00348 -0.83094 D58 1.17236 0.00000 0.00000 -0.00366 -0.00366 1.16870 D59 1.56146 0.00000 0.00000 -0.00450 -0.00450 1.55696 D60 -2.72222 0.00001 0.00000 -0.00429 -0.00429 -2.72651 D61 -0.54722 0.00000 0.00000 -0.00431 -0.00431 -0.55153 D62 -2.95833 -0.00001 0.00000 -0.00347 -0.00347 -2.96180 D63 -0.95882 -0.00001 0.00000 -0.00326 -0.00326 -0.96209 D64 1.21618 -0.00001 0.00000 -0.00328 -0.00328 1.21289 D65 -1.16671 0.00000 0.00000 -0.00334 -0.00334 -1.17005 D66 0.83279 0.00000 0.00000 -0.00313 -0.00313 0.82966 D67 3.00779 0.00000 0.00000 -0.00315 -0.00315 3.00464 D68 -0.00462 0.00000 0.00000 0.00586 0.00586 0.00124 D69 -2.17221 0.00000 0.00000 0.00616 0.00616 -2.16605 D70 2.09231 0.00000 0.00000 0.00632 0.00632 2.09863 D71 -2.10217 0.00000 0.00000 0.00620 0.00620 -2.09597 D72 2.01342 0.00000 0.00000 0.00650 0.00650 2.01992 D73 -0.00524 0.00000 0.00000 0.00665 0.00665 0.00141 D74 2.16260 0.00000 0.00000 0.00603 0.00602 2.16863 D75 -0.00499 0.00000 0.00000 0.00632 0.00632 0.00133 D76 -2.02365 0.00000 0.00000 0.00648 0.00648 -2.01717 D77 -0.29746 0.00001 0.00000 -0.00218 -0.00218 -0.29964 D78 1.78752 -0.00004 0.00000 -0.00245 -0.00245 1.78507 D79 -2.37192 -0.00002 0.00000 -0.00245 -0.00245 -2.37437 D80 0.29652 0.00000 0.00000 0.00340 0.00340 0.29992 D81 -1.78845 0.00000 0.00000 0.00360 0.00360 -1.78485 D82 2.37133 0.00000 0.00000 0.00316 0.00316 2.37449 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011381 0.001800 NO RMS Displacement 0.002674 0.001200 NO Predicted change in Energy=-6.524325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785414 0.705651 1.529364 2 1 0 0.318926 1.245217 2.349731 3 6 0 0.785008 -0.705788 1.529016 4 1 0 0.318094 -1.245497 2.349045 5 6 0 -0.716807 0.691993 -0.871147 6 6 0 -0.716303 -0.691379 -0.871746 7 6 0 1.108110 1.366557 0.358429 8 1 0 0.970847 2.445533 0.306148 9 6 0 1.107470 -1.366212 0.357720 10 1 0 0.969793 -2.445106 0.304894 11 6 0 2.115773 -0.778637 -0.607792 12 1 0 3.112926 -1.139402 -0.320169 13 1 0 1.945358 -1.171795 -1.619071 14 6 0 2.115446 0.779031 -0.608095 15 1 0 1.943520 1.171768 -1.619293 16 1 0 3.112854 1.140327 -0.322021 17 1 0 -0.388786 1.347167 -1.666480 18 1 0 -0.387852 -1.345315 -1.667936 19 8 0 -1.780517 -1.144599 -0.095778 20 8 0 -1.781033 1.143587 -0.094332 21 6 0 -2.578659 -0.000689 0.173966 22 1 0 -3.468385 -0.000376 -0.480521 23 1 0 -2.875697 -0.001536 1.226437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087081 0.000000 3 C 1.411439 2.167308 0.000000 4 H 2.167313 2.490715 1.087079 0.000000 5 C 2.831838 3.428244 3.157534 3.898016 0.000000 6 C 3.157875 3.898719 2.831572 3.427903 1.383372 7 C 1.382757 2.145417 2.401933 3.377796 2.301568 8 H 2.134908 2.458046 3.385376 4.268867 2.703535 9 C 2.401892 3.377791 1.382779 2.145475 3.012359 10 H 3.385350 4.268896 2.134912 2.458115 3.750878 11 C 2.922396 4.008938 2.518371 3.491775 3.202440 12 H 3.498900 4.541058 3.004449 3.866141 4.280705 13 H 3.844855 4.923273 3.387334 4.289448 3.334699 14 C 2.518551 3.491926 2.922670 4.009223 2.845774 15 H 3.387110 4.289272 3.844375 4.922691 2.804861 16 H 3.005585 3.867207 3.500478 4.542844 3.894720 17 H 3.464637 4.079363 3.975376 4.831773 1.081391 18 H 3.975644 4.832395 3.464838 4.079762 2.212173 19 O 3.556475 4.012406 3.068294 3.223586 2.259590 20 O 3.068359 3.223911 3.555280 4.010505 1.392823 21 C 3.694998 3.831741 3.694263 3.830365 2.244674 22 H 4.757407 4.889331 4.756805 4.888168 2.864113 23 H 3.741072 3.608574 3.740091 3.606659 3.088956 6 7 8 9 10 6 C 0.000000 7 C 3.012791 0.000000 8 H 3.751549 1.088928 0.000000 9 C 2.300680 2.732770 3.814542 0.000000 10 H 2.702399 3.814548 4.890640 1.088925 0.000000 11 C 2.845688 2.559458 3.541386 1.514639 2.218870 12 H 3.894606 3.280185 4.222859 2.129044 2.586230 13 H 2.806017 3.324864 4.212031 2.155819 2.504933 14 C 3.201628 1.514623 2.218824 2.559469 3.541346 15 H 3.332386 2.155746 2.505173 3.323989 4.210988 16 H 4.280162 2.129129 2.585799 3.281212 4.223868 17 H 2.212361 2.518200 2.635578 3.701161 4.484796 18 H 1.081403 3.701123 4.484819 2.517877 2.635298 19 O 1.392870 3.854397 4.540991 2.931764 3.068560 20 O 2.259452 2.932892 3.070552 3.853167 4.539289 21 C 2.244757 3.936452 4.312826 3.935221 4.310896 22 H 2.864349 4.849397 5.129142 4.848360 5.127475 23 H 3.088890 4.300679 4.650912 4.299143 4.648448 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.098317 1.746828 0.000000 14 C 1.557668 2.181342 2.203798 0.000000 15 H 2.203834 2.897713 2.343563 1.098327 0.000000 16 H 2.181343 2.279730 2.896773 1.098724 1.746782 17 H 3.451476 4.500841 3.434479 2.777434 2.339368 18 H 2.777259 3.756903 2.340164 3.450016 3.431234 19 O 3.946791 4.898588 4.025333 4.375083 4.642747 20 O 4.375350 5.404987 4.644547 3.947076 4.024748 21 C 4.822244 5.825373 5.005317 4.822262 5.004052 22 H 5.639566 6.681073 5.654832 5.639408 5.653268 23 H 5.374296 6.288906 5.719178 5.374599 5.718363 16 17 18 19 20 16 H 0.000000 17 H 3.756573 0.000000 18 H 4.499427 2.692483 0.000000 19 O 5.405289 3.257748 2.109854 0.000000 20 O 4.899182 2.109845 3.257579 2.288187 0.000000 21 C 5.825911 3.162199 3.162318 1.420676 1.420408 22 H 6.681245 3.564590 3.564898 2.075131 2.074837 23 H 6.290018 4.046319 4.046296 2.062587 2.062530 21 22 23 21 C 0.000000 22 H 1.104520 0.000000 23 H 1.093586 1.806927 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 -0.814260 -0.706516 1.466487 2 1 0 -0.371530 -1.246788 2.299458 3 6 0 -0.813465 0.704923 1.467147 4 1 0 -0.370010 1.243926 2.300553 5 6 0 0.755891 -0.691616 -0.890145 6 6 0 0.755774 0.691756 -0.889781 7 6 0 -1.103569 -1.366512 0.286351 8 1 0 -0.965158 -2.445491 0.237248 9 6 0 -1.102177 1.366257 0.287587 10 1 0 -0.962759 2.445148 0.239475 11 6 0 -2.082660 0.779646 -0.706733 12 1 0 -3.087521 1.140497 -0.447443 13 1 0 -1.883335 1.173460 -1.712457 14 6 0 -2.082742 -0.778022 -0.708126 15 1 0 -1.882119 -1.170102 -1.714280 16 1 0 -3.088008 -1.139230 -0.450901 17 1 0 0.450536 -1.346141 -1.694981 18 1 0 0.450365 1.346342 -1.694563 19 8 0 1.797521 1.144129 -0.083426 20 8 0 1.797383 -1.144059 -0.083580 21 6 0 2.587330 -0.000199 0.208189 22 1 0 3.495379 -0.000312 -0.420628 23 1 0 2.854198 -0.000172 1.268712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532788 0.9989786 0.9273893 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 649.1319674749 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= 0.999999 -0.001131 -0.000082 0.000249 Ang= -0.13 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) = -500.490586490 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000505 0.000002536 -0.000001829 2 1 -0.000001859 -0.000000605 -0.000001377 3 6 -0.000003709 -0.000001146 0.000001403 4 1 -0.000002200 0.000001145 -0.000001569 5 6 -0.000022136 -0.000003829 0.000012598 6 6 -0.000013107 -0.000014866 -0.000015303 7 6 -0.000001721 0.000004670 0.000003980 8 1 0.000001502 0.000000050 0.000000787 9 6 0.000007461 -0.000006161 0.000003272 10 1 0.000004852 -0.000001088 0.000000684 11 6 -0.000003375 0.000002292 -0.000001840 12 1 -0.000000438 -0.000001241 -0.000003009 13 1 -0.000002221 0.000000893 -0.000000665 14 6 -0.000002032 -0.000001371 -0.000002906 15 1 0.000000097 -0.000000450 -0.000001512 16 1 -0.000001161 0.000000342 -0.000000204 17 1 -0.000001301 -0.000006250 -0.000002679 18 1 -0.000003686 -0.000001720 -0.000001261 19 8 -0.000016856 0.000063037 0.000007150 20 8 0.000052177 0.000064994 0.000011841 21 6 0.000004327 -0.000093543 -0.000008789 22 1 0.000003732 -0.000017570 -0.000000728 23 1 0.000001147 0.000009879 0.000001956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093543 RMS 0.000017975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059985 RMS 0.000008205 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 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03850 0.00047 0.00192 0.00357 0.00499 Eigenvalues --- 0.01344 0.01453 0.01495 0.01604 0.02315 Eigenvalues --- 0.02432 0.02538 0.02801 0.03199 0.03560 Eigenvalues --- 0.03635 0.04080 0.04361 0.04658 0.05140 Eigenvalues --- 0.05192 0.05470 0.06658 0.07208 0.07468 Eigenvalues --- 0.07507 0.07957 0.08523 0.09108 0.09554 Eigenvalues --- 0.09680 0.10275 0.10658 0.11027 0.11806 Eigenvalues --- 0.11868 0.12675 0.14574 0.18604 0.18950 Eigenvalues --- 0.23143 0.25492 0.25846 0.25891 0.28659 Eigenvalues --- 0.29293 0.29885 0.30412 0.31513 0.31882 Eigenvalues --- 0.31915 0.32791 0.34001 0.35269 0.35270 Eigenvalues --- 0.35973 0.36065 0.37598 0.38793 0.39154 Eigenvalues --- 0.41552 0.41587 0.43835 Eigenvectors required to have negative eigenvalues: R7 R10 D22 D24 D37 1 -0.56305 -0.56225 0.17533 -0.17419 -0.15526 D49 R6 D10 D13 D20 1 0.15470 0.12242 -0.11627 0.11624 0.11316 RFO step: Lambda0=5.113728191D-10 Lambda=-1.53601826D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056642 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66724 R3 2.61303 0.00000 0.00000 0.00002 0.00002 2.61305 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61306 R6 2.61419 0.00000 0.00000 0.00005 0.00005 2.61424 R7 4.34933 -0.00001 0.00000 -0.00071 -0.00071 4.34862 R8 2.04353 0.00000 0.00000 0.00002 0.00002 2.04356 R9 2.63205 -0.00001 0.00000 0.00008 0.00008 2.63214 R10 4.34766 0.00000 0.00000 0.00043 0.00043 4.34809 R11 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R12 2.63214 -0.00002 0.00000 0.00005 0.00005 2.63219 R13 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R17 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R19 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68469 -0.00006 0.00000 -0.00044 -0.00044 2.68425 R23 2.68418 0.00006 0.00000 0.00035 0.00035 2.68453 R24 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 R25 2.06658 0.00000 0.00000 -0.00004 -0.00004 2.06654 A1 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A2 2.09666 0.00000 0.00000 0.00000 0.00000 2.09665 A3 2.06897 0.00000 0.00000 -0.00001 -0.00001 2.06896 A4 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A5 2.06889 0.00000 0.00000 0.00003 0.00003 2.06891 A6 2.09672 0.00000 0.00000 -0.00002 -0.00002 2.09670 A7 1.86819 0.00000 0.00000 0.00013 0.00013 1.86832 A8 2.22111 -0.00001 0.00000 -0.00021 -0.00021 2.22089 A9 1.90154 0.00001 0.00000 0.00002 0.00002 1.90157 A10 1.54562 0.00000 0.00000 0.00034 0.00034 1.54596 A11 1.78529 -0.00001 0.00000 -0.00038 -0.00038 1.78491 A12 2.03256 0.00000 0.00000 0.00012 0.00012 2.03267 A13 1.86855 0.00000 0.00000 -0.00011 -0.00011 1.86844 A14 2.22074 0.00000 0.00000 0.00020 0.00020 2.22094 A15 1.90167 0.00000 0.00000 -0.00016 -0.00016 1.90150 A16 1.54610 0.00000 0.00000 -0.00004 -0.00004 1.54606 A17 1.78494 -0.00001 0.00000 -0.00018 -0.00018 1.78476 A18 2.03249 0.00000 0.00000 0.00015 0.00015 2.03264 A19 1.69841 0.00000 0.00000 0.00001 0.00001 1.69842 A20 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A21 2.10619 0.00000 0.00000 -0.00005 -0.00005 2.10614 A22 1.73636 0.00000 0.00000 -0.00002 -0.00002 1.73634 A23 1.64360 0.00000 0.00000 0.00020 0.00020 1.64380 A24 2.02367 0.00000 0.00000 0.00000 0.00000 2.02367 A25 1.69886 0.00000 0.00000 -0.00029 -0.00029 1.69857 A26 2.07695 0.00000 0.00000 0.00003 0.00003 2.07697 A27 2.10589 0.00000 0.00000 0.00010 0.00010 2.10599 A28 1.73601 0.00000 0.00000 0.00013 0.00013 1.73614 A29 1.64414 0.00000 0.00000 -0.00008 -0.00008 1.64405 A30 2.02373 0.00000 0.00000 -0.00002 -0.00002 2.02370 A31 1.88590 0.00000 0.00000 0.00002 0.00002 1.88592 A32 1.92280 0.00000 0.00000 -0.00003 -0.00003 1.92277 A33 1.96917 0.00000 0.00000 0.00002 0.00002 1.96919 A34 1.83829 0.00000 0.00000 -0.00002 -0.00002 1.83826 A35 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A36 1.93666 0.00000 0.00000 0.00001 0.00001 1.93666 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92271 0.00000 0.00000 0.00001 0.00001 1.92272 A39 1.88603 0.00000 0.00000 -0.00003 -0.00003 1.88601 A40 1.93670 0.00000 0.00000 -0.00002 -0.00002 1.93668 A41 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.83820 0.00000 0.00000 0.00003 0.00003 1.83823 A43 1.84733 0.00001 0.00000 -0.00010 -0.00010 1.84723 A44 1.84753 -0.00003 0.00000 -0.00040 -0.00040 1.84713 A45 1.87267 0.00001 0.00000 -0.00012 -0.00012 1.87256 A46 1.91800 -0.00002 0.00000 -0.00007 -0.00007 1.91793 A47 1.91209 0.00001 0.00000 0.00020 0.00020 1.91229 A48 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A49 1.91233 -0.00001 0.00000 -0.00019 -0.00019 1.91214 A50 1.92995 0.00000 0.00000 0.00013 0.00013 1.93008 D1 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00008 D2 2.89318 0.00000 0.00000 -0.00012 -0.00012 2.89306 D3 -2.89293 0.00000 0.00000 0.00009 0.00009 -2.89283 D4 0.00011 0.00000 0.00000 0.00003 0.00003 0.00014 D5 -1.74005 0.00000 0.00000 0.00030 0.00030 -1.73974 D6 0.09493 0.00000 0.00000 0.00028 0.00028 0.09521 D7 2.81026 0.00000 0.00000 0.00007 0.00007 2.81033 D8 1.15209 0.00000 0.00000 0.00014 0.00014 1.15223 D9 2.98706 0.00000 0.00000 0.00012 0.00012 2.98718 D10 -0.58080 0.00000 0.00000 -0.00009 -0.00009 -0.58089 D11 -1.15244 0.00000 0.00000 -0.00001 -0.00001 -1.15245 D12 -2.98727 0.00000 0.00000 0.00001 0.00001 -2.98726 D13 0.58129 0.00000 0.00000 -0.00026 -0.00026 0.58103 D14 1.73965 0.00000 0.00000 -0.00007 -0.00007 1.73958 D15 -0.09518 0.00000 0.00000 -0.00005 -0.00005 -0.09523 D16 -2.80981 0.00000 0.00000 -0.00032 -0.00032 -2.81013 D17 0.00059 0.00000 0.00000 -0.00029 -0.00029 0.00030 D18 -1.77240 0.00000 0.00000 -0.00024 -0.00024 -1.77264 D19 1.91879 -0.00001 0.00000 -0.00063 -0.00063 1.91817 D20 1.77281 0.00001 0.00000 0.00017 0.00017 1.77298 D21 -0.00018 0.00000 0.00000 0.00022 0.00022 0.00004 D22 -2.59217 0.00000 0.00000 -0.00017 -0.00017 -2.59234 D23 -1.91778 0.00001 0.00000 0.00007 0.00007 -1.91770 D24 2.59241 0.00001 0.00000 0.00013 0.00013 2.59254 D25 0.00042 0.00000 0.00000 -0.00026 -0.00026 0.00016 D26 -0.99696 0.00000 0.00000 0.00020 0.00020 -0.99676 D27 -3.11113 0.00000 0.00000 0.00023 0.00023 -3.11090 D28 1.12665 0.00000 0.00000 0.00019 0.00019 1.12685 D29 3.03938 0.00000 0.00000 0.00028 0.00028 3.03966 D30 0.92521 0.00000 0.00000 0.00031 0.00031 0.92551 D31 -1.12019 0.00000 0.00000 0.00027 0.00027 -1.11992 D32 1.00111 0.00000 0.00000 0.00011 0.00011 1.00122 D33 -1.11306 0.00000 0.00000 0.00014 0.00014 -1.11292 D34 3.12472 0.00000 0.00000 0.00010 0.00010 3.12483 D35 -0.18651 0.00000 0.00000 -0.00104 -0.00104 -0.18755 D36 -2.15999 0.00000 0.00000 -0.00102 -0.00102 -2.16101 D37 2.47268 0.00000 0.00000 -0.00124 -0.00124 2.47144 D38 0.99595 0.00000 0.00000 0.00030 0.00030 0.99625 D39 3.11013 0.00000 0.00000 0.00029 0.00029 3.11042 D40 -1.12754 0.00000 0.00000 0.00026 0.00026 -1.12728 D41 -3.04053 0.00000 0.00000 0.00048 0.00048 -3.04005 D42 -0.92635 0.00000 0.00000 0.00046 0.00046 -0.92589 D43 1.11917 0.00000 0.00000 0.00044 0.00044 1.11961 D44 -1.00225 0.00000 0.00000 0.00061 0.00061 -1.00164 D45 1.11194 0.00000 0.00000 0.00059 0.00059 1.11253 D46 -3.12573 0.00000 0.00000 0.00057 0.00057 -3.12517 D47 0.18580 0.00001 0.00000 0.00153 0.00153 0.18733 D48 2.15957 0.00000 0.00000 0.00126 0.00126 2.16082 D49 -2.47275 0.00000 0.00000 0.00116 0.00116 -2.47159 D50 0.54958 0.00000 0.00000 0.00038 0.00038 0.54996 D51 2.72454 0.00000 0.00000 0.00036 0.00036 2.72490 D52 -1.55901 0.00000 0.00000 0.00039 0.00039 -1.55862 D53 -1.21404 0.00000 0.00000 0.00025 0.00025 -1.21379 D54 0.96092 0.00000 0.00000 0.00024 0.00024 0.96115 D55 2.96056 0.00000 0.00000 0.00026 0.00026 2.96082 D56 -3.00590 0.00000 0.00000 0.00017 0.00017 -3.00573 D57 -0.83094 0.00000 0.00000 0.00016 0.00016 -0.83078 D58 1.16870 0.00000 0.00000 0.00018 0.00018 1.16888 D59 1.55696 0.00000 0.00000 0.00058 0.00058 1.55754 D60 -2.72651 0.00000 0.00000 0.00054 0.00054 -2.72596 D61 -0.55153 0.00000 0.00000 0.00054 0.00054 -0.55099 D62 -2.96180 0.00000 0.00000 0.00021 0.00021 -2.96159 D63 -0.96209 0.00000 0.00000 0.00017 0.00017 -0.96191 D64 1.21289 0.00000 0.00000 0.00017 0.00017 1.21307 D65 -1.17005 0.00000 0.00000 0.00030 0.00030 -1.16975 D66 0.82966 0.00000 0.00000 0.00027 0.00027 0.82993 D67 3.00464 0.00000 0.00000 0.00027 0.00027 3.00491 D68 0.00124 0.00000 0.00000 -0.00057 -0.00057 0.00068 D69 -2.16605 0.00000 0.00000 -0.00056 -0.00056 -2.16662 D70 2.09863 0.00000 0.00000 -0.00059 -0.00059 2.09803 D71 -2.09597 0.00000 0.00000 -0.00061 -0.00061 -2.09658 D72 2.01992 0.00000 0.00000 -0.00061 -0.00061 2.01931 D73 0.00141 0.00000 0.00000 -0.00064 -0.00064 0.00078 D74 2.16863 0.00000 0.00000 -0.00059 -0.00059 2.16804 D75 0.00133 0.00000 0.00000 -0.00058 -0.00058 0.00075 D76 -2.01717 0.00000 0.00000 -0.00061 -0.00061 -2.01779 D77 -0.29964 -0.00001 0.00000 -0.00219 -0.00219 -0.30184 D78 1.78507 0.00001 0.00000 -0.00226 -0.00226 1.78282 D79 -2.37437 0.00000 0.00000 -0.00201 -0.00201 -2.37638 D80 0.29992 0.00000 0.00000 0.00200 0.00200 0.30192 D81 -1.78485 0.00001 0.00000 0.00213 0.00213 -1.78272 D82 2.37449 0.00001 0.00000 0.00207 0.00207 2.37656 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003336 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-7.654779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785492 0.705537 1.529359 2 1 0 0.318831 1.245010 2.349684 3 6 0 0.785347 -0.705904 1.529036 4 1 0 0.318511 -1.245667 2.349069 5 6 0 -0.716752 0.691931 -0.870771 6 6 0 -0.716470 -0.691467 -0.871262 7 6 0 1.107987 1.366474 0.358375 8 1 0 0.970623 2.445438 0.306135 9 6 0 1.107880 -1.366318 0.357764 10 1 0 0.970395 -2.445238 0.304961 11 6 0 2.115766 -0.778565 -0.608061 12 1 0 3.113049 -1.139395 -0.320963 13 1 0 1.944898 -1.171560 -1.619328 14 6 0 2.115458 0.779097 -0.608106 15 1 0 1.943678 1.171985 -1.619266 16 1 0 3.112817 1.140344 -0.321804 17 1 0 -0.388990 1.346814 -1.666468 18 1 0 -0.388418 -1.345691 -1.667381 19 8 0 -1.780298 -1.144248 -0.094461 20 8 0 -1.780595 1.143801 -0.093512 21 6 0 -2.578805 -0.000530 0.173785 22 1 0 -3.467443 -0.000415 -0.482198 23 1 0 -2.877462 -0.000932 1.225779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087077 0.000000 3 C 1.411441 2.167294 0.000000 4 H 2.167301 2.490677 1.087077 0.000000 5 C 2.831527 3.427777 3.157422 3.897875 0.000000 6 C 3.157608 3.898240 2.831447 3.427660 1.383398 7 C 1.382767 2.145421 2.401935 3.377783 2.301190 8 H 2.134902 2.458038 3.385376 4.268851 2.703169 9 C 2.401905 3.377776 1.382769 2.145450 3.012469 10 H 3.385369 4.268882 2.134920 2.458109 3.751085 11 C 2.922456 4.009001 2.518427 3.491838 3.202270 12 H 3.499284 4.541520 3.004764 3.866499 4.280586 13 H 3.844729 4.923104 3.387268 4.289383 3.334264 14 C 2.518526 3.491914 2.922635 4.009186 2.845699 15 H 3.387153 4.289291 3.844476 4.922793 2.805099 16 H 3.005379 3.867061 3.500193 4.542550 3.894616 17 H 3.464672 4.079319 3.975419 4.831775 1.081403 18 H 3.975518 4.832053 3.464698 4.079415 2.212305 19 O 3.555527 4.011077 3.067641 3.222750 2.259501 20 O 3.067668 3.222892 3.555014 4.010237 1.392868 21 C 3.695214 3.831736 3.694831 3.831014 2.244514 22 H 4.757329 4.889428 4.756995 4.888780 2.862976 23 H 3.742792 3.609961 3.742342 3.609071 3.089377 6 7 8 9 10 6 C 0.000000 7 C 3.012601 0.000000 8 H 3.751362 1.088927 0.000000 9 C 2.300909 2.732791 3.814575 0.000000 10 H 2.702726 3.814568 4.890676 1.088926 0.000000 11 C 2.845773 2.559455 3.541370 1.514630 2.218847 12 H 3.894700 3.280420 4.223064 2.129053 2.586112 13 H 2.805882 3.324656 4.211804 2.155788 2.504955 14 C 3.201816 1.514627 2.218823 2.559477 3.541355 15 H 3.332919 2.155752 2.505132 3.324182 4.211203 16 H 4.280289 2.129113 2.585841 3.280996 4.223648 17 H 2.212280 2.518196 2.635656 3.701245 4.484876 18 H 1.081403 3.701182 4.484910 2.518044 2.635433 19 O 1.392896 3.853696 4.540252 2.931790 3.068945 20 O 2.259527 2.932181 3.069719 3.853263 4.539595 21 C 2.244506 3.936395 4.312623 3.935845 4.311685 22 H 2.863001 4.848660 5.128361 4.848175 5.127493 23 H 3.089386 4.301859 4.651691 4.301242 4.650650 11 12 13 14 15 11 C 0.000000 12 H 1.098725 0.000000 13 H 1.098318 1.746815 0.000000 14 C 1.557662 2.181341 2.203797 0.000000 15 H 2.203814 2.897498 2.343545 1.098323 0.000000 16 H 2.181345 2.279739 2.896982 1.098723 1.746796 17 H 3.451270 4.500655 3.433870 2.777534 2.339686 18 H 2.777540 3.757083 2.340298 3.450534 3.432154 19 O 3.946748 4.898588 4.025301 4.374929 4.643055 20 O 4.375144 5.404856 4.644169 3.946777 4.024789 21 C 4.822408 5.825718 5.005043 4.822373 5.004266 22 H 5.638580 6.680280 5.653147 5.638464 5.652227 23 H 5.375873 6.290846 5.720154 5.375950 5.719564 16 17 18 19 20 16 H 0.000000 17 H 3.756781 0.000000 18 H 4.499955 2.692505 0.000000 19 O 5.404963 3.257658 2.109973 0.000000 20 O 4.898736 2.109969 3.257728 2.288050 0.000000 21 C 5.825956 3.161828 3.161826 1.420444 1.420592 22 H 6.680335 3.562919 3.562979 2.074886 2.075033 23 H 6.291341 4.046481 4.046492 2.062517 2.062537 21 22 23 21 C 0.000000 22 H 1.104532 0.000000 23 H 1.093567 1.807004 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 -0.813922 -0.705995 1.466637 2 1 0 -0.370815 -1.245859 2.299668 3 6 0 -0.813550 0.705445 1.466864 4 1 0 -0.370094 1.244819 2.300026 5 6 0 0.755844 -0.691720 -0.889881 6 6 0 0.755789 0.691678 -0.889845 7 6 0 -1.103151 -1.366431 0.286715 8 1 0 -0.964526 -2.445398 0.237978 9 6 0 -1.102606 1.366360 0.287165 10 1 0 -0.963511 2.445278 0.238703 11 6 0 -2.082763 0.779143 -0.707106 12 1 0 -3.087737 1.140028 -0.448291 13 1 0 -1.883199 1.172496 -1.712963 14 6 0 -2.082694 -0.778519 -0.707744 15 1 0 -1.882343 -1.171049 -1.713773 16 1 0 -3.087833 -1.139710 -0.450006 17 1 0 0.450698 -1.346245 -1.694814 18 1 0 0.450567 1.346260 -1.694701 19 8 0 1.797210 1.143987 -0.082986 20 8 0 1.797127 -1.144063 -0.082914 21 6 0 2.587605 0.000034 0.207374 22 1 0 3.494504 0.000023 -0.423123 23 1 0 2.856283 -0.000015 1.267421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534515 0.9990394 0.9274158 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 649.1446665243 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 0.000153 -0.000025 -0.000045 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 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003900 -0.000001114 -0.000003219 2 1 0.000001992 0.000000094 0.000000599 3 6 -0.000000301 0.000001474 0.000000062 4 1 0.000002207 0.000000317 0.000000397 5 6 -0.000008083 0.000004402 -0.000000571 6 6 -0.000014839 0.000005398 0.000012811 7 6 0.000003135 -0.000000245 0.000002152 8 1 -0.000001307 0.000000081 -0.000001113 9 6 0.000000440 -0.000000475 -0.000000461 10 1 0.000002114 -0.000000332 0.000001989 11 6 0.000001695 -0.000000364 -0.000001067 12 1 -0.000000410 -0.000000654 -0.000003085 13 1 -0.000002323 0.000000412 -0.000001097 14 6 -0.000000667 -0.000000867 -0.000000395 15 1 -0.000000152 0.000000077 -0.000001074 16 1 -0.000000342 0.000000150 -0.000001070 17 1 0.000001876 0.000002009 0.000002687 18 1 -0.000004046 0.000002894 -0.000002211 19 8 0.000022482 -0.000035623 -0.000000248 20 8 -0.000012696 -0.000027316 -0.000004119 21 6 0.000011811 0.000045783 -0.000007296 22 1 -0.000001272 0.000007972 0.000004898 23 1 0.000002588 -0.000004074 0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045783 RMS 0.000009117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031218 RMS 0.000004179 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 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03839 0.00026 0.00180 0.00357 0.00503 Eigenvalues --- 0.01344 0.01451 0.01495 0.01607 0.02318 Eigenvalues --- 0.02434 0.02539 0.02779 0.03199 0.03554 Eigenvalues --- 0.03632 0.04080 0.04360 0.04664 0.05115 Eigenvalues --- 0.05194 0.05467 0.06446 0.07209 0.07461 Eigenvalues --- 0.07507 0.07960 0.08523 0.09088 0.09547 Eigenvalues --- 0.09761 0.10297 0.10659 0.11046 0.11807 Eigenvalues --- 0.11868 0.12679 0.14574 0.18607 0.18929 Eigenvalues --- 0.23175 0.25490 0.25841 0.25891 0.28659 Eigenvalues --- 0.29294 0.29885 0.30412 0.31513 0.31862 Eigenvalues --- 0.31915 0.32799 0.34002 0.35269 0.35270 Eigenvalues --- 0.35973 0.36065 0.37622 0.38793 0.39162 Eigenvalues --- 0.41551 0.41585 0.43835 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D49 1 -0.56250 -0.56185 0.17575 -0.17550 0.15442 D37 R6 D13 D10 D18 1 -0.15426 0.12237 0.11636 -0.11597 -0.11272 RFO step: Lambda0=7.939305463D-11 Lambda=-4.16159229D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077387 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.61305 0.00000 0.00000 0.00002 0.00002 2.61307 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61306 0.00000 0.00000 -0.00002 -0.00002 2.61304 R6 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R7 4.34862 0.00000 0.00000 -0.00069 -0.00069 4.34793 R8 2.04356 0.00000 0.00000 0.00001 0.00001 2.04356 R9 2.63214 -0.00001 0.00000 0.00006 0.00006 2.63220 R10 4.34809 0.00000 0.00000 0.00065 0.00065 4.34873 R11 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R12 2.63219 -0.00001 0.00000 -0.00008 -0.00008 2.63212 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R16 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07552 0.00000 0.00000 0.00002 0.00002 2.07554 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94356 R20 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68425 0.00003 0.00000 0.00030 0.00030 2.68455 R23 2.68453 -0.00003 0.00000 -0.00032 -0.00032 2.68421 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08727 R25 2.06654 0.00000 0.00000 -0.00001 -0.00001 2.06653 A1 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A2 2.09665 0.00000 0.00000 0.00007 0.00007 2.09672 A3 2.06896 0.00000 0.00000 -0.00006 -0.00006 2.06890 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06891 0.00000 0.00000 0.00006 0.00006 2.06898 A6 2.09670 0.00000 0.00000 -0.00006 -0.00006 2.09664 A7 1.86832 0.00000 0.00000 0.00016 0.00016 1.86848 A8 2.22089 0.00000 0.00000 -0.00002 -0.00002 2.22087 A9 1.90157 0.00000 0.00000 -0.00007 -0.00007 1.90149 A10 1.54596 0.00000 0.00000 0.00031 0.00031 1.54627 A11 1.78491 0.00000 0.00000 -0.00029 -0.00029 1.78462 A12 2.03267 0.00000 0.00000 -0.00002 -0.00002 2.03265 A13 1.86844 0.00000 0.00000 -0.00016 -0.00016 1.86828 A14 2.22094 0.00000 0.00000 0.00000 0.00000 2.22094 A15 1.90150 0.00001 0.00000 0.00007 0.00007 1.90157 A16 1.54606 0.00000 0.00000 -0.00026 -0.00026 1.54580 A17 1.78476 0.00000 0.00000 0.00017 0.00017 1.78493 A18 2.03264 0.00000 0.00000 0.00009 0.00009 2.03273 A19 1.69842 0.00000 0.00000 0.00019 0.00019 1.69861 A20 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A21 2.10614 0.00000 0.00000 -0.00021 -0.00021 2.10593 A22 1.73634 0.00000 0.00000 -0.00018 -0.00018 1.73617 A23 1.64380 0.00000 0.00000 0.00038 0.00038 1.64418 A24 2.02367 0.00000 0.00000 0.00005 0.00005 2.02372 A25 1.69857 0.00000 0.00000 -0.00023 -0.00023 1.69834 A26 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07695 A27 2.10599 0.00000 0.00000 0.00023 0.00023 2.10623 A28 1.73614 0.00000 0.00000 0.00021 0.00021 1.73635 A29 1.64405 0.00000 0.00000 -0.00036 -0.00036 1.64369 A30 2.02370 0.00000 0.00000 -0.00004 -0.00004 2.02366 A31 1.88592 0.00000 0.00000 0.00013 0.00013 1.88606 A32 1.92277 0.00000 0.00000 -0.00009 -0.00009 1.92268 A33 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A34 1.83826 0.00000 0.00000 -0.00006 -0.00006 1.83821 A35 1.90561 0.00000 0.00000 0.00002 0.00002 1.90564 A36 1.93666 0.00000 0.00000 0.00002 0.00002 1.93668 A37 1.96917 0.00000 0.00000 0.00002 0.00002 1.96918 A38 1.92272 0.00000 0.00000 0.00007 0.00007 1.92279 A39 1.88601 0.00000 0.00000 -0.00012 -0.00012 1.88589 A40 1.93668 0.00000 0.00000 -0.00003 -0.00003 1.93665 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83823 0.00000 0.00000 0.00006 0.00006 1.83829 A43 1.84723 -0.00002 0.00000 -0.00018 -0.00018 1.84705 A44 1.84713 0.00000 0.00000 0.00006 0.00006 1.84718 A45 1.87256 0.00001 0.00000 0.00000 0.00000 1.87255 A46 1.91793 0.00001 0.00000 0.00005 0.00005 1.91798 A47 1.91229 -0.00001 0.00000 -0.00019 -0.00019 1.91210 A48 1.91795 -0.00001 0.00000 -0.00002 -0.00002 1.91793 A49 1.91214 0.00000 0.00000 0.00017 0.00017 1.91231 A50 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 D1 0.00008 0.00000 0.00000 -0.00026 -0.00026 -0.00018 D2 2.89306 0.00000 0.00000 -0.00026 -0.00026 2.89280 D3 -2.89283 0.00000 0.00000 -0.00035 -0.00035 -2.89318 D4 0.00014 0.00000 0.00000 -0.00034 -0.00034 -0.00020 D5 -1.73974 0.00000 0.00000 0.00018 0.00018 -1.73956 D6 0.09521 0.00000 0.00000 0.00009 0.00009 0.09530 D7 2.81033 0.00000 0.00000 -0.00033 -0.00033 2.80999 D8 1.15223 0.00000 0.00000 0.00026 0.00026 1.15249 D9 2.98718 0.00000 0.00000 0.00017 0.00017 2.98735 D10 -0.58089 0.00000 0.00000 -0.00025 -0.00025 -0.58114 D11 -1.15245 0.00000 0.00000 0.00023 0.00023 -1.15222 D12 -2.98726 0.00000 0.00000 0.00014 0.00014 -2.98712 D13 0.58103 0.00000 0.00000 -0.00029 -0.00029 0.58074 D14 1.73958 0.00000 0.00000 0.00024 0.00024 1.73982 D15 -0.09523 0.00000 0.00000 0.00015 0.00015 -0.09509 D16 -2.81013 0.00000 0.00000 -0.00028 -0.00028 -2.81041 D17 0.00030 0.00000 0.00000 -0.00088 -0.00088 -0.00058 D18 -1.77264 0.00000 0.00000 -0.00040 -0.00040 -1.77304 D19 1.91817 0.00000 0.00000 -0.00073 -0.00073 1.91743 D20 1.77298 0.00000 0.00000 -0.00035 -0.00035 1.77264 D21 0.00004 0.00000 0.00000 0.00014 0.00014 0.00018 D22 -2.59234 0.00000 0.00000 -0.00020 -0.00020 -2.59253 D23 -1.91770 0.00000 0.00000 -0.00059 -0.00059 -1.91830 D24 2.59254 0.00000 0.00000 -0.00011 -0.00011 2.59243 D25 0.00016 0.00000 0.00000 -0.00044 -0.00044 -0.00028 D26 -0.99676 0.00000 0.00000 0.00074 0.00074 -0.99602 D27 -3.11090 0.00000 0.00000 0.00073 0.00073 -3.11017 D28 1.12685 0.00000 0.00000 0.00063 0.00063 1.12747 D29 3.03966 0.00000 0.00000 0.00061 0.00061 3.04027 D30 0.92551 0.00000 0.00000 0.00061 0.00061 0.92612 D31 -1.11992 0.00000 0.00000 0.00050 0.00050 -1.11942 D32 1.00122 0.00000 0.00000 0.00059 0.00059 1.00181 D33 -1.11292 0.00000 0.00000 0.00059 0.00059 -1.11234 D34 3.12483 0.00000 0.00000 0.00048 0.00048 3.12530 D35 -0.18755 0.00000 0.00000 0.00010 0.00010 -0.18745 D36 -2.16101 0.00000 0.00000 0.00009 0.00009 -2.16093 D37 2.47144 0.00000 0.00000 -0.00011 -0.00011 2.47133 D38 0.99625 0.00000 0.00000 0.00076 0.00076 0.99701 D39 3.11042 0.00000 0.00000 0.00072 0.00072 3.11114 D40 -1.12728 0.00000 0.00000 0.00063 0.00063 -1.12665 D41 -3.04005 0.00000 0.00000 0.00063 0.00063 -3.03943 D42 -0.92589 0.00000 0.00000 0.00059 0.00059 -0.92530 D43 1.11961 0.00000 0.00000 0.00050 0.00050 1.12010 D44 -1.00164 0.00000 0.00000 0.00067 0.00067 -1.00097 D45 1.11253 0.00000 0.00000 0.00063 0.00063 1.11316 D46 -3.12517 0.00000 0.00000 0.00054 0.00054 -3.12462 D47 0.18733 0.00000 0.00000 0.00054 0.00054 0.18787 D48 2.16082 0.00000 0.00000 0.00047 0.00047 2.16129 D49 -2.47159 0.00000 0.00000 0.00028 0.00028 -2.47131 D50 0.54996 0.00000 0.00000 0.00153 0.00153 0.55149 D51 2.72490 0.00000 0.00000 0.00156 0.00156 2.72646 D52 -1.55862 0.00000 0.00000 0.00160 0.00160 -1.55702 D53 -1.21379 0.00000 0.00000 0.00111 0.00111 -1.21268 D54 0.96115 0.00000 0.00000 0.00114 0.00114 0.96230 D55 2.96082 0.00000 0.00000 0.00118 0.00118 2.96200 D56 -3.00573 0.00000 0.00000 0.00111 0.00111 -3.00462 D57 -0.83078 0.00000 0.00000 0.00114 0.00114 -0.82964 D58 1.16888 0.00000 0.00000 0.00118 0.00118 1.17006 D59 1.55754 0.00000 0.00000 0.00167 0.00167 1.55921 D60 -2.72596 0.00000 0.00000 0.00162 0.00162 -2.72434 D61 -0.55099 0.00000 0.00000 0.00156 0.00156 -0.54943 D62 -2.96159 0.00000 0.00000 0.00121 0.00121 -2.96038 D63 -0.96191 0.00000 0.00000 0.00117 0.00117 -0.96074 D64 1.21307 0.00000 0.00000 0.00110 0.00110 1.21417 D65 -1.16975 0.00000 0.00000 0.00125 0.00125 -1.16849 D66 0.82993 0.00000 0.00000 0.00121 0.00121 0.83115 D67 3.00491 0.00000 0.00000 0.00115 0.00115 3.00606 D68 0.00068 0.00000 0.00000 -0.00201 -0.00201 -0.00134 D69 -2.16662 0.00000 0.00000 -0.00210 -0.00210 -2.16872 D70 2.09803 0.00000 0.00000 -0.00215 -0.00215 2.09588 D71 -2.09658 0.00000 0.00000 -0.00219 -0.00219 -2.09877 D72 2.01931 0.00000 0.00000 -0.00227 -0.00227 2.01704 D73 0.00078 0.00000 0.00000 -0.00233 -0.00233 -0.00155 D74 2.16804 0.00000 0.00000 -0.00214 -0.00214 2.16590 D75 0.00075 0.00000 0.00000 -0.00223 -0.00223 -0.00148 D76 -2.01779 0.00000 0.00000 -0.00228 -0.00228 -2.02007 D77 -0.30184 0.00000 0.00000 -0.00048 -0.00048 -0.30232 D78 1.78282 0.00000 0.00000 -0.00048 -0.00048 1.78234 D79 -2.37638 0.00000 0.00000 -0.00057 -0.00057 -2.37695 D80 0.30192 0.00000 0.00000 0.00024 0.00024 0.30216 D81 -1.78272 -0.00001 0.00000 0.00019 0.00019 -1.78252 D82 2.37656 0.00000 0.00000 0.00010 0.00010 2.37667 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003733 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-2.077006D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785118 0.705438 1.529298 2 1 0 0.318094 1.244736 2.349529 3 6 0 0.785751 -0.705999 1.529098 4 1 0 0.319353 -1.245945 2.349262 5 6 0 -0.716575 0.691492 -0.871046 6 6 0 -0.716672 -0.691908 -0.870860 7 6 0 1.107461 1.366379 0.358265 8 1 0 0.969678 2.445283 0.305897 9 6 0 1.108433 -1.366408 0.357878 10 1 0 0.971384 -2.445394 0.305241 11 6 0 2.115518 -0.778359 -0.608598 12 1 0 3.113022 -1.139715 -0.322939 13 1 0 1.943362 -1.170648 -1.619931 14 6 0 2.115698 0.779304 -0.607608 15 1 0 1.945127 1.172886 -1.618693 16 1 0 3.112847 1.140050 -0.319942 17 1 0 -0.388727 1.345881 -1.667121 18 1 0 -0.388789 -1.346606 -1.666655 19 8 0 -1.780317 -1.144093 -0.093534 20 8 0 -1.780440 1.143946 -0.094098 21 6 0 -2.578810 0.000062 0.173736 22 1 0 -3.467289 -0.000085 -0.482465 23 1 0 -2.877725 0.000203 1.225654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087076 0.000000 3 C 1.411437 2.167297 0.000000 4 H 2.167296 2.490682 1.087078 0.000000 5 C 2.831418 3.427642 3.157635 3.898358 0.000000 6 C 3.157325 3.897721 2.831478 3.427753 1.383400 7 C 1.382775 2.145467 2.401894 3.377783 2.300823 8 H 2.134908 2.458111 3.385355 4.268891 2.702670 9 C 2.401937 3.377778 1.382759 2.145407 3.012617 10 H 3.385373 4.268836 2.134896 2.458017 3.751388 11 C 2.922707 4.009260 2.518583 3.491960 3.201577 12 H 3.500644 4.543051 3.005718 3.867367 4.280135 13 H 3.844329 4.922620 3.387085 4.289239 3.332216 14 C 2.518385 3.491800 2.922396 4.008936 2.845853 15 H 3.387326 4.289427 3.844860 4.923266 2.806310 16 H 3.004480 3.866224 3.498889 4.541061 3.894791 17 H 3.464848 4.079621 3.975604 4.832212 1.081408 18 H 3.975305 4.831612 3.464499 4.079116 2.212303 19 O 3.554688 4.009787 3.067502 3.222770 2.259523 20 O 3.067538 3.222626 3.555615 4.011324 1.392901 21 C 3.694741 3.830841 3.695375 3.832075 2.244452 22 H 4.756881 4.888650 4.757420 4.889735 2.862813 23 H 3.742456 3.609047 3.743241 3.610635 3.089434 6 7 8 9 10 6 C 0.000000 7 C 3.012433 0.000000 8 H 3.751066 1.088926 0.000000 9 C 2.301250 2.732787 3.814569 0.000000 10 H 2.703231 3.814569 4.890677 1.088928 0.000000 11 C 2.845620 2.559473 3.541344 1.514627 2.218817 12 H 3.894522 3.281283 4.223927 2.129149 2.585734 13 H 2.804653 3.323928 4.210918 2.155726 2.505195 14 C 3.202512 1.514631 2.218859 2.559458 3.541387 15 H 3.334949 2.155803 2.504903 3.324891 4.212083 16 H 4.280747 2.129029 2.586210 3.280159 4.222810 17 H 2.212275 2.518172 2.635669 3.701164 4.484849 18 H 1.081401 3.701263 4.484954 2.518094 2.635484 19 O 1.392856 3.853032 4.539343 2.932248 3.069897 20 O 2.259496 2.931567 3.068652 3.853797 4.540415 21 C 2.244452 3.935666 4.311420 3.936612 4.312937 22 H 2.862754 4.847926 5.127184 4.848737 5.128531 23 H 3.089423 4.301222 4.650471 4.302339 4.652284 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.098327 1.746782 0.000000 14 C 1.557664 2.181359 2.203818 0.000000 15 H 2.203789 2.896736 2.343535 1.098314 0.000000 16 H 2.181348 2.279767 2.897756 1.098725 1.746826 17 H 3.450234 4.499695 3.431295 2.777719 2.340758 18 H 2.777399 3.756468 2.339246 3.451598 3.434721 19 O 3.946719 4.898716 4.024473 4.375233 4.644721 20 O 4.374753 5.404946 4.642437 3.946713 4.025553 21 C 4.822313 5.826039 5.003783 4.822460 5.005430 22 H 5.638205 6.680172 5.651477 5.638515 5.653417 23 H 5.376162 6.291788 5.719364 5.376069 5.720612 16 17 18 19 20 16 H 0.000000 17 H 3.757430 0.000000 18 H 4.500950 2.692487 0.000000 19 O 5.404778 3.257709 2.109993 0.000000 20 O 4.898498 2.109987 3.257680 2.288039 0.000000 21 C 5.825655 3.161716 3.161764 1.420604 1.420422 22 H 6.680158 3.562664 3.562666 2.075065 2.074872 23 H 6.290873 4.046493 4.046498 2.062516 2.062505 21 22 23 21 C 0.000000 22 H 1.104534 0.000000 23 H 1.093563 1.807002 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 -0.813402 -0.705231 1.466942 2 1 0 -0.369838 -1.244426 2.300161 3 6 0 -0.814002 0.706205 1.466535 4 1 0 -0.371042 1.246255 2.299523 5 6 0 0.755761 -0.691633 -0.889850 6 6 0 0.755878 0.691767 -0.889847 7 6 0 -1.102418 -1.366325 0.287328 8 1 0 -0.963225 -2.445239 0.239034 9 6 0 -1.103327 1.366461 0.286545 10 1 0 -0.964820 2.445438 0.237671 11 6 0 -2.082608 0.778297 -0.708023 12 1 0 -3.087805 1.139706 -0.450817 13 1 0 -1.881833 1.170447 -1.714120 14 6 0 -2.082845 -0.779366 -0.706829 15 1 0 -1.883676 -1.173087 -1.712617 16 1 0 -3.087759 -1.140058 -0.447510 17 1 0 0.450609 -1.346124 -1.694814 18 1 0 0.450708 1.346363 -1.694709 19 8 0 1.797060 1.144041 -0.082730 20 8 0 1.797155 -1.143998 -0.082982 21 6 0 2.587630 -0.000090 0.207232 22 1 0 3.494361 -0.000044 -0.423508 23 1 0 2.856592 -0.000092 1.267204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534767 0.9990578 0.9274279 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 649.1480712493 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 0.000217 -0.000004 -0.000068 Ang= 0.03 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) = -500.490586511 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000641 -0.000000058 -0.000001620 2 1 0.000001188 0.000000157 -0.000000115 3 6 0.000002831 0.000000199 0.000002161 4 1 0.000000533 0.000000398 -0.000000482 5 6 -0.000005733 -0.000006632 0.000006384 6 6 -0.000000498 -0.000007553 0.000000413 7 6 0.000002473 0.000002529 0.000004202 8 1 0.000000807 -0.000000111 -0.000001203 9 6 0.000000833 -0.000001044 -0.000003324 10 1 0.000000377 -0.000000130 -0.000000083 11 6 -0.000000580 0.000000425 -0.000001662 12 1 -0.000000340 0.000000929 0.000000795 13 1 0.000001582 -0.000000333 -0.000000982 14 6 -0.000001380 -0.000002344 -0.000001471 15 1 -0.000002929 -0.000000651 -0.000001042 16 1 0.000000024 0.000000381 -0.000003357 17 1 -0.000000549 -0.000000723 0.000001088 18 1 -0.000002021 -0.000001578 0.000000362 19 8 -0.000020165 0.000035917 -0.000009595 20 8 0.000016664 0.000038987 -0.000000195 21 6 0.000004896 -0.000053034 0.000005201 22 1 0.000000405 -0.000011375 0.000002494 23 1 0.000002223 0.000005645 0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053034 RMS 0.000010010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034718 RMS 0.000004522 Search for a saddle point. Step number 17 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 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03830 0.00048 0.00180 0.00369 0.00500 Eigenvalues --- 0.01343 0.01448 0.01494 0.01607 0.02315 Eigenvalues --- 0.02435 0.02540 0.02759 0.03198 0.03542 Eigenvalues --- 0.03627 0.04079 0.04360 0.04662 0.05096 Eigenvalues --- 0.05194 0.05464 0.06332 0.07209 0.07458 Eigenvalues --- 0.07507 0.07964 0.08522 0.09081 0.09545 Eigenvalues --- 0.09812 0.10321 0.10660 0.11049 0.11807 Eigenvalues --- 0.11868 0.12683 0.14574 0.18606 0.18914 Eigenvalues --- 0.23144 0.25491 0.25854 0.25892 0.28659 Eigenvalues --- 0.29298 0.29885 0.30412 0.31513 0.31857 Eigenvalues --- 0.31916 0.32808 0.34008 0.35269 0.35270 Eigenvalues --- 0.35973 0.36065 0.37666 0.38793 0.39175 Eigenvalues --- 0.41550 0.41591 0.43835 Eigenvectors required to have negative eigenvalues: R10 R7 D24 D22 D49 1 -0.56382 -0.55998 -0.17647 0.17552 0.15494 D37 R6 D13 D10 D18 1 -0.15366 0.12225 0.11675 -0.11562 -0.11252 RFO step: Lambda0=8.444250507D-11 Lambda=-5.25622858D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064980 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R6 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R7 4.34793 0.00000 0.00000 0.00054 0.00054 4.34847 R8 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R9 2.63220 0.00000 0.00000 -0.00009 -0.00009 2.63211 R10 4.34873 0.00000 0.00000 -0.00049 -0.00049 4.34824 R11 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R12 2.63212 -0.00001 0.00000 0.00001 0.00001 2.63212 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07552 R19 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68455 -0.00003 0.00000 -0.00011 -0.00011 2.68444 R23 2.68421 0.00003 0.00000 0.00015 0.00015 2.68436 R24 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08725 R25 2.06653 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.09672 0.00000 0.00000 -0.00005 -0.00005 2.09667 A3 2.06890 0.00000 0.00000 0.00004 0.00004 2.06894 A4 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A5 2.06898 0.00000 0.00000 -0.00005 -0.00005 2.06893 A6 2.09664 0.00000 0.00000 0.00005 0.00005 2.09669 A7 1.86848 0.00000 0.00000 -0.00013 -0.00013 1.86835 A8 2.22087 0.00000 0.00000 0.00004 0.00004 2.22091 A9 1.90149 0.00000 0.00000 0.00006 0.00006 1.90155 A10 1.54627 0.00000 0.00000 -0.00027 -0.00027 1.54600 A11 1.78462 0.00000 0.00000 0.00027 0.00027 1.78490 A12 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A13 1.86828 0.00000 0.00000 0.00012 0.00012 1.86841 A14 2.22094 0.00000 0.00000 -0.00006 -0.00006 2.22087 A15 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A16 1.54580 0.00000 0.00000 0.00025 0.00025 1.54605 A17 1.78493 0.00000 0.00000 -0.00010 -0.00010 1.78483 A18 2.03273 0.00000 0.00000 -0.00010 -0.00010 2.03263 A19 1.69861 0.00000 0.00000 -0.00013 -0.00013 1.69848 A20 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A21 2.10593 0.00000 0.00000 0.00016 0.00016 2.10609 A22 1.73617 0.00000 0.00000 0.00012 0.00012 1.73629 A23 1.64418 0.00000 0.00000 -0.00030 -0.00030 1.64388 A24 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A25 1.69834 0.00000 0.00000 0.00020 0.00020 1.69854 A26 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A27 2.10623 0.00000 0.00000 -0.00019 -0.00019 2.10604 A28 1.73635 0.00000 0.00000 -0.00014 -0.00014 1.73622 A29 1.64369 0.00000 0.00000 0.00028 0.00028 1.64397 A30 2.02366 0.00000 0.00000 0.00003 0.00003 2.02369 A31 1.88606 0.00000 0.00000 -0.00010 -0.00010 1.88596 A32 1.92268 0.00000 0.00000 0.00007 0.00007 1.92275 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A34 1.83821 0.00000 0.00000 0.00005 0.00005 1.83825 A35 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A36 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93666 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92279 0.00000 0.00000 -0.00006 -0.00006 1.92273 A39 1.88589 0.00000 0.00000 0.00009 0.00009 1.88598 A40 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83829 0.00000 0.00000 -0.00005 -0.00005 1.83824 A43 1.84705 0.00001 0.00000 0.00016 0.00016 1.84721 A44 1.84718 -0.00001 0.00000 0.00007 0.00007 1.84725 A45 1.87255 0.00000 0.00000 0.00006 0.00006 1.87261 A46 1.91798 -0.00001 0.00000 -0.00002 -0.00002 1.91796 A47 1.91210 0.00000 0.00000 0.00008 0.00008 1.91218 A48 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A49 1.91231 -0.00001 0.00000 -0.00009 -0.00009 1.91222 A50 1.93008 0.00000 0.00000 -0.00004 -0.00004 1.93004 D1 -0.00018 0.00000 0.00000 0.00020 0.00020 0.00003 D2 2.89280 0.00000 0.00000 0.00022 0.00022 2.89302 D3 -2.89318 0.00000 0.00000 0.00022 0.00022 -2.89296 D4 -0.00020 0.00000 0.00000 0.00024 0.00024 0.00004 D5 -1.73956 0.00000 0.00000 -0.00018 -0.00018 -1.73974 D6 0.09530 0.00000 0.00000 -0.00012 -0.00012 0.09518 D7 2.80999 0.00000 0.00000 0.00022 0.00022 2.81021 D8 1.15249 0.00000 0.00000 -0.00019 -0.00019 1.15230 D9 2.98735 0.00000 0.00000 -0.00013 -0.00013 2.98722 D10 -0.58114 0.00000 0.00000 0.00020 0.00020 -0.58094 D11 -1.15222 0.00000 0.00000 -0.00016 -0.00016 -1.15237 D12 -2.98712 0.00000 0.00000 -0.00012 -0.00012 -2.98724 D13 0.58074 0.00000 0.00000 0.00026 0.00026 0.58100 D14 1.73982 0.00000 0.00000 -0.00014 -0.00014 1.73968 D15 -0.09509 0.00000 0.00000 -0.00010 -0.00010 -0.09519 D16 -2.81041 0.00000 0.00000 0.00027 0.00027 -2.81014 D17 -0.00058 0.00000 0.00000 0.00068 0.00068 0.00010 D18 -1.77304 0.00000 0.00000 0.00028 0.00028 -1.77276 D19 1.91743 0.00000 0.00000 0.00063 0.00063 1.91806 D20 1.77264 0.00000 0.00000 0.00024 0.00024 1.77287 D21 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00001 D22 -2.59253 0.00000 0.00000 0.00018 0.00018 -2.59235 D23 -1.91830 0.00000 0.00000 0.00040 0.00040 -1.91789 D24 2.59243 0.00000 0.00000 -0.00001 -0.00001 2.59243 D25 -0.00028 0.00000 0.00000 0.00035 0.00035 0.00006 D26 -0.99602 0.00000 0.00000 -0.00057 -0.00057 -0.99659 D27 -3.11017 0.00000 0.00000 -0.00057 -0.00057 -3.11074 D28 1.12747 0.00000 0.00000 -0.00048 -0.00048 1.12699 D29 3.04027 0.00000 0.00000 -0.00049 -0.00049 3.03978 D30 0.92612 0.00000 0.00000 -0.00048 -0.00048 0.92564 D31 -1.11942 0.00000 0.00000 -0.00040 -0.00040 -1.11982 D32 1.00181 0.00000 0.00000 -0.00044 -0.00044 1.00138 D33 -1.11234 0.00000 0.00000 -0.00043 -0.00043 -1.11277 D34 3.12530 0.00000 0.00000 -0.00035 -0.00035 3.12496 D35 -0.18745 0.00000 0.00000 0.00032 0.00032 -0.18713 D36 -2.16093 0.00000 0.00000 0.00031 0.00031 -2.16061 D37 2.47133 0.00000 0.00000 0.00048 0.00048 2.47181 D38 0.99701 0.00000 0.00000 -0.00060 -0.00060 0.99642 D39 3.11114 0.00000 0.00000 -0.00057 -0.00057 3.11057 D40 -1.12665 0.00000 0.00000 -0.00049 -0.00049 -1.12714 D41 -3.03943 0.00000 0.00000 -0.00054 -0.00054 -3.03997 D42 -0.92530 0.00000 0.00000 -0.00052 -0.00052 -0.92582 D43 1.12010 0.00000 0.00000 -0.00044 -0.00044 1.11966 D44 -1.00097 0.00000 0.00000 -0.00060 -0.00060 -1.00157 D45 1.11316 0.00000 0.00000 -0.00057 -0.00057 1.11259 D46 -3.12462 0.00000 0.00000 -0.00050 -0.00050 -3.12512 D47 0.18787 0.00000 0.00000 -0.00085 -0.00085 0.18702 D48 2.16129 0.00000 0.00000 -0.00075 -0.00075 2.16054 D49 -2.47131 0.00000 0.00000 -0.00055 -0.00055 -2.47186 D50 0.55149 0.00000 0.00000 -0.00118 -0.00118 0.55031 D51 2.72646 0.00000 0.00000 -0.00121 -0.00121 2.72525 D52 -1.55702 0.00000 0.00000 -0.00124 -0.00124 -1.55826 D53 -1.21268 0.00000 0.00000 -0.00087 -0.00087 -1.21355 D54 0.96230 0.00000 0.00000 -0.00090 -0.00090 0.96140 D55 2.96200 0.00000 0.00000 -0.00093 -0.00093 2.96107 D56 -3.00462 0.00000 0.00000 -0.00084 -0.00084 -3.00546 D57 -0.82964 0.00000 0.00000 -0.00087 -0.00087 -0.83052 D58 1.17006 0.00000 0.00000 -0.00091 -0.00091 1.16915 D59 1.55921 0.00000 0.00000 -0.00131 -0.00131 1.55790 D60 -2.72434 0.00000 0.00000 -0.00127 -0.00127 -2.72561 D61 -0.54943 0.00000 0.00000 -0.00123 -0.00123 -0.55066 D62 -2.96038 0.00000 0.00000 -0.00094 -0.00094 -2.96132 D63 -0.96074 0.00000 0.00000 -0.00090 -0.00090 -0.96164 D64 1.21417 0.00000 0.00000 -0.00086 -0.00086 1.21331 D65 -1.16849 0.00000 0.00000 -0.00094 -0.00094 -1.16943 D66 0.83115 0.00000 0.00000 -0.00090 -0.00090 0.83024 D67 3.00606 0.00000 0.00000 -0.00086 -0.00086 3.00520 D68 -0.00134 0.00000 0.00000 0.00156 0.00156 0.00023 D69 -2.16872 0.00000 0.00000 0.00164 0.00164 -2.16708 D70 2.09588 0.00000 0.00000 0.00168 0.00168 2.09756 D71 -2.09877 0.00000 0.00000 0.00169 0.00169 -2.09707 D72 2.01704 0.00000 0.00000 0.00177 0.00177 2.01880 D73 -0.00155 0.00000 0.00000 0.00181 0.00181 0.00026 D74 2.16590 0.00000 0.00000 0.00165 0.00165 2.16756 D75 -0.00148 0.00000 0.00000 0.00173 0.00173 0.00025 D76 -2.02007 0.00000 0.00000 0.00177 0.00177 -2.01830 D77 -0.30232 0.00000 0.00000 0.00105 0.00105 -0.30127 D78 1.78234 0.00001 0.00000 0.00109 0.00109 1.78343 D79 -2.37695 0.00000 0.00000 0.00108 0.00108 -2.37587 D80 0.30216 0.00000 0.00000 -0.00085 -0.00085 0.30131 D81 -1.78252 0.00000 0.00000 -0.00087 -0.00087 -1.78339 D82 2.37667 0.00000 0.00000 -0.00077 -0.00077 2.37589 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003138 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-2.623950D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785261 0.705516 1.529309 2 1 0 0.318493 1.244958 2.349595 3 6 0 0.785308 -0.705920 1.529022 4 1 0 0.318556 -1.245729 2.349075 5 6 0 -0.716688 0.691828 -0.870993 6 6 0 -0.716490 -0.691569 -0.871326 7 6 0 1.107800 1.366447 0.358330 8 1 0 0.970333 2.445396 0.306037 9 6 0 1.107942 -1.366337 0.357777 10 1 0 0.970578 -2.445276 0.305027 11 6 0 2.115722 -0.778526 -0.608124 12 1 0 3.113034 -1.139472 -0.321278 13 1 0 1.944635 -1.171364 -1.619417 14 6 0 2.115516 0.779136 -0.607940 15 1 0 1.944075 1.172174 -1.619097 16 1 0 3.112807 1.140279 -0.321267 17 1 0 -0.388827 1.346615 -1.666727 18 1 0 -0.388425 -1.345845 -1.667396 19 8 0 -1.780340 -1.144277 -0.094579 20 8 0 -1.780621 1.143827 -0.093958 21 6 0 -2.578682 -0.000368 0.173884 22 1 0 -3.467670 -0.000284 -0.481616 23 1 0 -2.876814 -0.000708 1.226031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087078 0.000000 3 C 1.411436 2.167298 0.000000 4 H 2.167299 2.490687 1.087078 0.000000 5 C 2.831517 3.427789 3.157493 3.898037 0.000000 6 C 3.157554 3.898160 2.831479 3.427739 1.383397 7 C 1.382770 2.145437 2.401921 3.377785 2.301109 8 H 2.134907 2.458063 3.385368 4.268866 2.703042 9 C 2.401913 3.377785 1.382772 2.145447 3.012506 10 H 3.385366 4.268875 2.134912 2.458084 3.751175 11 C 2.922520 4.009067 2.518464 3.491863 3.202122 12 H 3.499597 4.541864 3.004977 3.866676 4.280492 13 H 3.844646 4.923008 3.387233 4.289358 3.333806 14 C 2.518497 3.491889 2.922575 4.009124 2.845733 15 H 3.387194 4.289328 3.844559 4.922901 2.805361 16 H 3.005182 3.866866 3.499896 4.542202 3.894654 17 H 3.464699 4.079396 3.975463 4.831905 1.081402 18 H 3.975493 4.831998 3.464714 4.079446 2.212267 19 O 3.555426 4.010926 3.067701 3.222903 2.259526 20 O 3.067713 3.222957 3.555224 4.010602 1.392853 21 C 3.694802 3.831211 3.694676 3.830975 2.244533 22 H 4.757037 4.888907 4.756933 4.888707 2.863309 23 H 3.741861 3.608886 3.741693 3.608558 3.089217 6 7 8 9 10 6 C 0.000000 7 C 3.012560 0.000000 8 H 3.751280 1.088927 0.000000 9 C 2.300990 2.732784 3.814567 0.000000 10 H 2.702868 3.814565 4.890672 1.088927 0.000000 11 C 2.845744 2.559462 3.541367 1.514631 2.218841 12 H 3.894666 3.280619 4.223265 2.129080 2.586021 13 H 2.805607 3.324494 4.211602 2.155775 2.505020 14 C 3.201968 1.514629 2.218833 2.559467 3.541359 15 H 3.333363 2.155763 2.505077 3.324333 4.211401 16 H 4.280391 2.129097 2.585930 3.280809 4.223458 17 H 2.212288 2.518163 2.635609 3.701222 4.484890 18 H 1.081403 3.701187 4.484882 2.518106 2.635544 19 O 1.392859 3.853598 4.540093 2.931912 3.069175 20 O 2.259503 2.932082 3.069499 3.853412 4.539818 21 C 2.244545 3.936033 4.312161 3.935846 4.311847 22 H 2.863344 4.848546 5.128120 4.848392 5.127850 23 H 3.089206 4.301066 4.650844 4.300824 4.650440 11 12 13 14 15 11 C 0.000000 12 H 1.098724 0.000000 13 H 1.098320 1.746808 0.000000 14 C 1.557662 2.181346 2.203801 0.000000 15 H 2.203806 2.897327 2.343539 1.098322 0.000000 16 H 2.181348 2.279751 2.897156 1.098724 1.746801 17 H 3.451034 4.500433 3.433294 2.777553 2.339900 18 H 2.777527 3.756972 2.340067 3.450755 3.432682 19 O 3.946746 4.898625 4.025084 4.375014 4.643422 20 O 4.375076 5.404904 4.643777 3.946778 4.024949 21 C 4.822292 5.825666 5.004754 4.822279 5.004495 22 H 5.638788 6.680504 5.653235 5.638743 5.652920 23 H 5.375364 6.290408 5.719561 5.375403 5.719386 16 17 18 19 20 16 H 0.000000 17 H 3.756897 0.000000 18 H 4.500167 2.692460 0.000000 19 O 5.404949 3.257683 2.109932 0.000000 20 O 4.898706 2.109932 3.257665 2.288104 0.000000 21 C 5.825744 3.161910 3.161937 1.420546 1.420501 22 H 6.680514 3.563411 3.563476 2.074994 2.074947 23 H 6.290591 4.046407 4.046405 2.062527 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806979 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 -0.813725 -0.705836 1.466712 2 1 0 -0.370514 -1.245558 2.299781 3 6 0 -0.813592 0.705600 1.466808 4 1 0 -0.370260 1.245129 2.299937 5 6 0 0.755811 -0.691698 -0.889948 6 6 0 0.755791 0.691699 -0.889909 7 6 0 -1.102948 -1.366410 0.286863 8 1 0 -0.964182 -2.445363 0.238203 9 6 0 -1.102740 1.366374 0.287050 10 1 0 -0.963802 2.445309 0.238517 11 6 0 -2.082744 0.778953 -0.707252 12 1 0 -3.087759 1.139950 -0.448757 13 1 0 -1.882948 1.172040 -1.713169 14 6 0 -2.082734 -0.778709 -0.707485 15 1 0 -1.882683 -1.171498 -1.713471 16 1 0 -3.087810 -1.139800 -0.449359 17 1 0 0.450609 -1.346229 -1.694853 18 1 0 0.450554 1.346231 -1.694801 19 8 0 1.797200 1.144061 -0.083130 20 8 0 1.797184 -1.144043 -0.083123 21 6 0 2.587454 -0.000023 0.207594 22 1 0 3.494705 -0.000047 -0.422386 23 1 0 2.855574 -0.000005 1.267787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534086 0.9990581 0.9274363 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 649.1458332870 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 -0.000170 0.000000 0.000051 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) = -500.490586540 A.U. after 7 cycles NFock= 7 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 0.000000056 0.000000242 -0.000001037 2 1 0.000001131 -0.000000067 -0.000000223 3 6 0.000000784 -0.000000052 0.000000009 4 1 0.000000945 0.000000124 -0.000000250 5 6 -0.000002447 -0.000002307 0.000000578 6 6 -0.000000620 -0.000001348 -0.000002459 7 6 0.000000821 0.000000917 0.000000920 8 1 -0.000000006 -0.000000093 -0.000000590 9 6 0.000001117 -0.000000702 -0.000000191 10 1 0.000000994 -0.000000197 0.000000278 11 6 -0.000000484 0.000000197 -0.000001169 12 1 -0.000000233 -0.000000210 -0.000001846 13 1 -0.000001195 0.000000234 -0.000000953 14 6 -0.000000808 -0.000000304 -0.000001368 15 1 -0.000000618 0.000000054 -0.000000994 16 1 -0.000000330 -0.000000076 -0.000001307 17 1 -0.000000435 -0.000000423 0.000000523 18 1 -0.000001462 -0.000000174 -0.000000223 19 8 -0.000004967 0.000010299 0.000001678 20 8 0.000006578 0.000010518 0.000002205 21 6 0.000000666 -0.000015143 0.000002861 22 1 0.000000622 -0.000002894 0.000001540 23 1 -0.000000108 0.000001407 0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015143 RMS 0.000002932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009776 RMS 0.000001276 Search for a saddle point. Step number 18 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 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03823 0.00029 0.00162 0.00361 0.00503 Eigenvalues --- 0.01343 0.01443 0.01493 0.01608 0.02312 Eigenvalues --- 0.02433 0.02535 0.02741 0.03196 0.03527 Eigenvalues --- 0.03623 0.04078 0.04359 0.04669 0.05076 Eigenvalues --- 0.05196 0.05461 0.06227 0.07207 0.07456 Eigenvalues --- 0.07507 0.07966 0.08522 0.09073 0.09543 Eigenvalues --- 0.09905 0.10343 0.10661 0.11095 0.11808 Eigenvalues --- 0.11868 0.12688 0.14574 0.18612 0.18901 Eigenvalues --- 0.23221 0.25488 0.25863 0.25891 0.28659 Eigenvalues --- 0.29315 0.29885 0.30412 0.31513 0.31842 Eigenvalues --- 0.31916 0.32814 0.34013 0.35269 0.35270 Eigenvalues --- 0.35973 0.36065 0.37717 0.38794 0.39192 Eigenvalues --- 0.41549 0.41593 0.43834 Eigenvectors required to have negative eigenvalues: R10 R7 D24 D22 D49 1 -0.56373 -0.55993 -0.17616 0.17576 0.15663 D37 R6 D13 D10 D20 1 -0.15607 0.12216 0.11643 -0.11594 0.11162 RFO step: Lambda0=3.394703615D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022027 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R7 4.34847 0.00000 0.00000 -0.00021 -0.00021 4.34826 R8 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R9 2.63211 0.00000 0.00000 0.00002 0.00002 2.63213 R10 4.34824 0.00000 0.00000 0.00017 0.00017 4.34841 R11 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R12 2.63212 0.00000 0.00000 -0.00002 -0.00002 2.63210 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68444 -0.00001 0.00000 -0.00008 -0.00008 2.68436 R23 2.68436 0.00001 0.00000 0.00008 0.00008 2.68444 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A2 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 A3 2.06894 0.00000 0.00000 -0.00002 -0.00002 2.06892 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06893 0.00000 0.00000 0.00002 0.00002 2.06894 A6 2.09669 0.00000 0.00000 -0.00002 -0.00002 2.09667 A7 1.86835 0.00000 0.00000 0.00005 0.00005 1.86840 A8 2.22091 0.00000 0.00000 -0.00004 -0.00004 2.22087 A9 1.90155 0.00000 0.00000 0.00002 0.00002 1.90157 A10 1.54600 0.00000 0.00000 0.00009 0.00009 1.54609 A11 1.78490 0.00000 0.00000 -0.00008 -0.00008 1.78481 A12 2.03264 0.00000 0.00000 -0.00002 -0.00002 2.03262 A13 1.86841 0.00000 0.00000 -0.00004 -0.00004 1.86836 A14 2.22087 0.00000 0.00000 0.00004 0.00004 2.22091 A15 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A16 1.54605 0.00000 0.00000 -0.00006 -0.00006 1.54599 A17 1.78483 0.00000 0.00000 0.00007 0.00007 1.78490 A18 2.03263 0.00000 0.00000 0.00001 0.00001 2.03263 A19 1.69848 0.00000 0.00000 0.00005 0.00005 1.69853 A20 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A21 2.10609 0.00000 0.00000 -0.00006 -0.00006 2.10603 A22 1.73629 0.00000 0.00000 -0.00005 -0.00005 1.73623 A23 1.64388 0.00000 0.00000 0.00010 0.00010 1.64398 A24 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A25 1.69854 0.00000 0.00000 -0.00006 -0.00006 1.69847 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 2.10604 0.00000 0.00000 0.00006 0.00006 2.10610 A28 1.73622 0.00000 0.00000 0.00007 0.00007 1.73628 A29 1.64397 0.00000 0.00000 -0.00009 -0.00009 1.64388 A30 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A31 1.88596 0.00000 0.00000 0.00003 0.00003 1.88599 A32 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A35 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A36 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A38 1.92273 0.00000 0.00000 0.00002 0.00002 1.92275 A39 1.88598 0.00000 0.00000 -0.00003 -0.00003 1.88595 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00002 0.00002 1.83826 A43 1.84721 0.00000 0.00000 0.00005 0.00005 1.84726 A44 1.84725 0.00000 0.00000 -0.00002 -0.00002 1.84723 A45 1.87261 0.00000 0.00000 0.00000 0.00000 1.87262 A46 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 A47 1.91218 0.00000 0.00000 0.00004 0.00004 1.91222 A48 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A49 1.91222 0.00000 0.00000 -0.00003 -0.00003 1.91219 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93003 D1 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D2 2.89302 0.00000 0.00000 -0.00008 -0.00008 2.89294 D3 -2.89296 0.00000 0.00000 -0.00008 -0.00008 -2.89304 D4 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D5 -1.73974 0.00000 0.00000 0.00006 0.00006 -1.73968 D6 0.09518 0.00000 0.00000 0.00003 0.00003 0.09521 D7 2.81021 0.00000 0.00000 -0.00009 -0.00009 2.81012 D8 1.15230 0.00000 0.00000 0.00007 0.00007 1.15237 D9 2.98722 0.00000 0.00000 0.00004 0.00004 2.98726 D10 -0.58094 0.00000 0.00000 -0.00007 -0.00007 -0.58101 D11 -1.15237 0.00000 0.00000 0.00007 0.00007 -1.15230 D12 -2.98724 0.00000 0.00000 0.00003 0.00003 -2.98721 D13 0.58100 0.00000 0.00000 -0.00006 -0.00006 0.58093 D14 1.73968 0.00000 0.00000 0.00005 0.00005 1.73973 D15 -0.09519 0.00000 0.00000 0.00001 0.00001 -0.09518 D16 -2.81014 0.00000 0.00000 -0.00008 -0.00008 -2.81022 D17 0.00010 0.00000 0.00000 -0.00025 -0.00025 -0.00015 D18 -1.77276 0.00000 0.00000 -0.00015 -0.00015 -1.77291 D19 1.91806 0.00000 0.00000 -0.00020 -0.00020 1.91786 D20 1.77287 0.00000 0.00000 -0.00011 -0.00011 1.77276 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -2.59235 0.00000 0.00000 -0.00006 -0.00006 -2.59241 D23 -1.91789 0.00000 0.00000 -0.00019 -0.00019 -1.91808 D24 2.59243 0.00000 0.00000 -0.00009 -0.00009 2.59234 D25 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00007 D26 -0.99659 0.00000 0.00000 0.00021 0.00021 -0.99638 D27 -3.11074 0.00000 0.00000 0.00021 0.00021 -3.11053 D28 1.12699 0.00000 0.00000 0.00018 0.00018 1.12717 D29 3.03978 0.00000 0.00000 0.00021 0.00021 3.04000 D30 0.92564 0.00000 0.00000 0.00021 0.00021 0.92584 D31 -1.11982 0.00000 0.00000 0.00018 0.00018 -1.11964 D32 1.00138 0.00000 0.00000 0.00022 0.00022 1.00160 D33 -1.11277 0.00000 0.00000 0.00021 0.00021 -1.11256 D34 3.12496 0.00000 0.00000 0.00019 0.00019 3.12514 D35 -0.18713 0.00000 0.00000 0.00018 0.00018 -0.18696 D36 -2.16061 0.00000 0.00000 0.00015 0.00015 -2.16046 D37 2.47181 0.00000 0.00000 0.00010 0.00010 2.47191 D38 0.99642 0.00000 0.00000 0.00022 0.00022 0.99664 D39 3.11057 0.00000 0.00000 0.00021 0.00021 3.11078 D40 -1.12714 0.00000 0.00000 0.00019 0.00019 -1.12695 D41 -3.03997 0.00000 0.00000 0.00022 0.00022 -3.03975 D42 -0.92582 0.00000 0.00000 0.00021 0.00021 -0.92560 D43 1.11966 0.00000 0.00000 0.00019 0.00019 1.11985 D44 -1.00157 0.00000 0.00000 0.00022 0.00022 -1.00134 D45 1.11259 0.00000 0.00000 0.00021 0.00021 1.11280 D46 -3.12512 0.00000 0.00000 0.00019 0.00019 -3.12493 D47 0.18702 0.00000 0.00000 0.00005 0.00005 0.18708 D48 2.16054 0.00000 0.00000 0.00003 0.00003 2.16057 D49 -2.47186 0.00000 0.00000 0.00000 0.00000 -2.47186 D50 0.55031 0.00000 0.00000 0.00042 0.00042 0.55072 D51 2.72525 0.00000 0.00000 0.00043 0.00043 2.72569 D52 -1.55826 0.00000 0.00000 0.00044 0.00044 -1.55782 D53 -1.21355 0.00000 0.00000 0.00030 0.00030 -1.21324 D54 0.96140 0.00000 0.00000 0.00031 0.00031 0.96172 D55 2.96107 0.00000 0.00000 0.00033 0.00033 2.96140 D56 -3.00546 0.00000 0.00000 0.00031 0.00031 -3.00515 D57 -0.83052 0.00000 0.00000 0.00032 0.00032 -0.83019 D58 1.16915 0.00000 0.00000 0.00033 0.00033 1.16948 D59 1.55790 0.00000 0.00000 0.00043 0.00043 1.55833 D60 -2.72561 0.00000 0.00000 0.00042 0.00042 -2.72519 D61 -0.55066 0.00000 0.00000 0.00041 0.00041 -0.55024 D62 -2.96132 0.00000 0.00000 0.00031 0.00031 -2.96101 D63 -0.96164 0.00000 0.00000 0.00030 0.00030 -0.96134 D64 1.21331 0.00000 0.00000 0.00029 0.00029 1.21360 D65 -1.16943 0.00000 0.00000 0.00034 0.00034 -1.16909 D66 0.83024 0.00000 0.00000 0.00033 0.00033 0.83057 D67 3.00520 0.00000 0.00000 0.00032 0.00032 3.00552 D68 0.00023 0.00000 0.00000 -0.00054 -0.00054 -0.00032 D69 -2.16708 0.00000 0.00000 -0.00057 -0.00057 -2.16765 D70 2.09756 0.00000 0.00000 -0.00058 -0.00058 2.09698 D71 -2.09707 0.00000 0.00000 -0.00058 -0.00058 -2.09766 D72 2.01880 0.00000 0.00000 -0.00061 -0.00061 2.01819 D73 0.00026 0.00000 0.00000 -0.00062 -0.00062 -0.00036 D74 2.16756 0.00000 0.00000 -0.00057 -0.00057 2.16699 D75 0.00025 0.00000 0.00000 -0.00060 -0.00060 -0.00035 D76 -2.01830 0.00000 0.00000 -0.00061 -0.00061 -2.01891 D77 -0.30127 0.00000 0.00000 0.00005 0.00005 -0.30122 D78 1.78343 0.00000 0.00000 0.00006 0.00006 1.78348 D79 -2.37587 0.00000 0.00000 0.00006 0.00006 -2.37581 D80 0.30131 0.00000 0.00000 -0.00014 -0.00014 0.30117 D81 -1.78339 0.00000 0.00000 -0.00013 -0.00013 -1.78352 D82 2.37589 0.00000 0.00000 -0.00011 -0.00011 2.37578 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.988815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3828 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(3,9) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3834 -DE/DX = 0.0 ! ! R7 R(5,7) 2.3011 -DE/DX = 0.0 ! ! R8 R(5,17) 1.0814 -DE/DX = 0.0 ! ! R9 R(5,20) 1.3929 -DE/DX = 0.0 ! ! R10 R(6,9) 2.301 -DE/DX = 0.0 ! ! R11 R(6,18) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,19) 1.3929 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R14 R(7,14) 1.5146 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0889 -DE/DX = 0.0 ! ! R16 R(9,11) 1.5146 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0987 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.762 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1306 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.5415 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7622 -DE/DX = 0.0 ! ! A5 A(1,3,9) 118.5408 -DE/DX = 0.0 ! ! A6 A(4,3,9) 120.1314 -DE/DX = 0.0 ! ! A7 A(6,5,7) 107.0488 -DE/DX = 0.0 ! ! A8 A(6,5,17) 127.2488 -DE/DX = 0.0 ! ! A9 A(6,5,20) 108.9508 -DE/DX = 0.0 ! ! A10 A(7,5,17) 88.5794 -DE/DX = 0.0 ! ! A11 A(7,5,20) 102.267 -DE/DX = 0.0 ! ! A12 A(17,5,20) 116.4615 -DE/DX = 0.0 ! ! A13 A(5,6,9) 107.0518 -DE/DX = 0.0 ! ! A14 A(5,6,18) 127.2465 -DE/DX = 0.0 ! ! A15 A(5,6,19) 108.9521 -DE/DX = 0.0 ! ! A16 A(9,6,18) 88.5822 -DE/DX = 0.0 ! ! A17 A(9,6,19) 102.2633 -DE/DX = 0.0 ! ! A18 A(18,6,19) 116.4608 -DE/DX = 0.0 ! ! A19 A(1,7,5) 97.3156 -DE/DX = 0.0 ! ! A20 A(1,7,8) 119.0005 -DE/DX = 0.0 ! ! A21 A(1,7,14) 120.6702 -DE/DX = 0.0 ! ! A22 A(5,7,8) 99.4819 -DE/DX = 0.0 ! ! A23 A(5,7,14) 94.1874 -DE/DX = 0.0 ! ! A24 A(8,7,14) 115.9483 -DE/DX = 0.0 ! ! A25 A(3,9,6) 97.3189 -DE/DX = 0.0 ! ! A26 A(3,9,10) 119.0008 -DE/DX = 0.0 ! ! A27 A(3,9,11) 120.6674 -DE/DX = 0.0 ! ! A28 A(6,9,10) 99.4778 -DE/DX = 0.0 ! ! A29 A(6,9,11) 94.1926 -DE/DX = 0.0 ! ! A30 A(10,9,11) 115.9489 -DE/DX = 0.0 ! ! A31 A(9,11,12) 108.0574 -DE/DX = 0.0 ! ! A32 A(9,11,13) 110.1654 -DE/DX = 0.0 ! ! A33 A(9,11,14) 112.8255 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3241 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.184 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.9627 -DE/DX = 0.0 ! ! A37 A(7,14,11) 112.8253 -DE/DX = 0.0 ! ! A38 A(7,14,15) 110.1644 -DE/DX = 0.0 ! ! A39 A(7,14,16) 108.0588 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.963 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.1841 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3234 -DE/DX = 0.0 ! ! A43 A(6,19,21) 105.8375 -DE/DX = 0.0 ! ! A44 A(5,20,21) 105.8395 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2927 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.891 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5598 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8903 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5619 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5831 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0014 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 165.758 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -165.7542 -DE/DX = 0.0 ! ! D4 D(7,1,3,9) 0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -99.6797 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 5.4533 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 161.0131 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) 66.0219 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) 171.155 -DE/DX = 0.0 ! ! D10 D(3,1,7,14) -33.2852 -DE/DX = 0.0 ! ! D11 D(1,3,9,6) -66.0261 -DE/DX = 0.0 ! ! D12 D(1,3,9,10) -171.1565 -DE/DX = 0.0 ! ! D13 D(1,3,9,11) 33.2886 -DE/DX = 0.0 ! ! D14 D(4,3,9,6) 99.6763 -DE/DX = 0.0 ! ! D15 D(4,3,9,10) -5.4541 -DE/DX = 0.0 ! ! D16 D(4,3,9,11) -161.009 -DE/DX = 0.0 ! ! D17 D(7,5,6,9) 0.0059 -DE/DX = 0.0 ! ! D18 D(7,5,6,18) -101.5717 -DE/DX = 0.0 ! ! D19 D(7,5,6,19) 109.8968 -DE/DX = 0.0 ! ! D20 D(17,5,6,9) 101.5782 -DE/DX = 0.0 ! ! D21 D(17,5,6,18) 0.0006 -DE/DX = 0.0 ! ! D22 D(17,5,6,19) -148.5309 -DE/DX = 0.0 ! ! D23 D(20,5,6,9) -109.8873 -DE/DX = 0.0 ! ! D24 D(20,5,6,18) 148.5351 -DE/DX = 0.0 ! ! D25 D(20,5,6,19) 0.0037 -DE/DX = 0.0 ! ! D26 D(6,5,7,1) -57.1004 -DE/DX = 0.0 ! ! D27 D(6,5,7,8) -178.2322 -DE/DX = 0.0 ! ! D28 D(6,5,7,14) 64.5718 -DE/DX = 0.0 ! ! D29 D(17,5,7,1) 174.1668 -DE/DX = 0.0 ! ! D30 D(17,5,7,8) 53.0351 -DE/DX = 0.0 ! ! D31 D(17,5,7,14) -64.161 -DE/DX = 0.0 ! ! D32 D(20,5,7,1) 57.3747 -DE/DX = 0.0 ! ! D33 D(20,5,7,8) -63.7571 -DE/DX = 0.0 ! ! D34 D(20,5,7,14) 179.0469 -DE/DX = 0.0 ! ! D35 D(6,5,20,21) -10.7218 -DE/DX = 0.0 ! ! D36 D(7,5,20,21) -123.794 -DE/DX = 0.0 ! ! D37 D(17,5,20,21) 141.6241 -DE/DX = 0.0 ! ! D38 D(5,6,9,3) 57.0905 -DE/DX = 0.0 ! ! D39 D(5,6,9,10) 178.2226 -DE/DX = 0.0 ! ! D40 D(5,6,9,11) -64.5802 -DE/DX = 0.0 ! ! D41 D(18,6,9,3) -174.1775 -DE/DX = 0.0 ! ! D42 D(18,6,9,10) -53.0454 -DE/DX = 0.0 ! ! D43 D(18,6,9,11) 64.1518 -DE/DX = 0.0 ! ! D44 D(19,6,9,3) -57.3856 -DE/DX = 0.0 ! ! D45 D(19,6,9,10) 63.7464 -DE/DX = 0.0 ! ! D46 D(19,6,9,11) -179.0564 -DE/DX = 0.0 ! ! D47 D(5,6,19,21) 10.7156 -DE/DX = 0.0 ! ! D48 D(9,6,19,21) 123.7899 -DE/DX = 0.0 ! ! D49 D(18,6,19,21) -141.627 -DE/DX = 0.0 ! ! D50 D(1,7,14,11) 31.5303 -DE/DX = 0.0 ! ! D51 D(1,7,14,15) 156.1456 -DE/DX = 0.0 ! ! D52 D(1,7,14,16) -89.2819 -DE/DX = 0.0 ! ! D53 D(5,7,14,11) -69.531 -DE/DX = 0.0 ! ! D54 D(5,7,14,15) 55.0843 -DE/DX = 0.0 ! ! D55 D(5,7,14,16) 169.6567 -DE/DX = 0.0 ! ! D56 D(8,7,14,11) -172.2003 -DE/DX = 0.0 ! ! D57 D(8,7,14,15) -47.585 -DE/DX = 0.0 ! ! D58 D(8,7,14,16) 66.9874 -DE/DX = 0.0 ! ! D59 D(3,9,11,12) 89.261 -DE/DX = 0.0 ! ! D60 D(3,9,11,13) -156.166 -DE/DX = 0.0 ! ! D61 D(3,9,11,14) -31.5502 -DE/DX = 0.0 ! ! D62 D(6,9,11,12) -169.6711 -DE/DX = 0.0 ! ! D63 D(6,9,11,13) -55.0981 -DE/DX = 0.0 ! ! D64 D(6,9,11,14) 69.5176 -DE/DX = 0.0 ! ! D65 D(10,9,11,12) -67.0036 -DE/DX = 0.0 ! ! D66 D(10,9,11,13) 47.5694 -DE/DX = 0.0 ! ! D67 D(10,9,11,14) 172.1851 -DE/DX = 0.0 ! ! D68 D(9,11,14,7) 0.013 -DE/DX = 0.0 ! ! D69 D(9,11,14,15) -124.1646 -DE/DX = 0.0 ! ! D70 D(9,11,14,16) 120.1813 -DE/DX = 0.0 ! ! D71 D(12,11,14,7) -120.1535 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 115.6689 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 0.0148 -DE/DX = 0.0 ! ! D74 D(13,11,14,7) 124.1919 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) 0.0142 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -115.6398 -DE/DX = 0.0 ! ! D77 D(6,19,21,20) -17.2615 -DE/DX = 0.0 ! ! D78 D(6,19,21,22) 102.1828 -DE/DX = 0.0 ! ! D79 D(6,19,21,23) -136.1276 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) 17.2639 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) -102.1808 -DE/DX = 0.0 ! ! D82 D(5,20,21,23) 136.1286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785261 0.705516 1.529309 2 1 0 0.318493 1.244958 2.349595 3 6 0 0.785308 -0.705920 1.529022 4 1 0 0.318556 -1.245729 2.349075 5 6 0 -0.716688 0.691828 -0.870993 6 6 0 -0.716490 -0.691569 -0.871326 7 6 0 1.107800 1.366447 0.358330 8 1 0 0.970333 2.445396 0.306037 9 6 0 1.107942 -1.366337 0.357777 10 1 0 0.970578 -2.445276 0.305027 11 6 0 2.115722 -0.778526 -0.608124 12 1 0 3.113034 -1.139472 -0.321278 13 1 0 1.944635 -1.171364 -1.619417 14 6 0 2.115516 0.779136 -0.607940 15 1 0 1.944075 1.172174 -1.619097 16 1 0 3.112807 1.140279 -0.321267 17 1 0 -0.388827 1.346615 -1.666727 18 1 0 -0.388425 -1.345845 -1.667396 19 8 0 -1.780340 -1.144277 -0.094579 20 8 0 -1.780621 1.143827 -0.093958 21 6 0 -2.578682 -0.000368 0.173884 22 1 0 -3.467670 -0.000284 -0.481616 23 1 0 -2.876814 -0.000708 1.226031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087078 0.000000 3 C 1.411436 2.167298 0.000000 4 H 2.167299 2.490687 1.087078 0.000000 5 C 2.831517 3.427789 3.157493 3.898037 0.000000 6 C 3.157554 3.898160 2.831479 3.427739 1.383397 7 C 1.382770 2.145437 2.401921 3.377785 2.301109 8 H 2.134907 2.458063 3.385368 4.268866 2.703042 9 C 2.401913 3.377785 1.382772 2.145447 3.012506 10 H 3.385366 4.268875 2.134912 2.458084 3.751175 11 C 2.922520 4.009067 2.518464 3.491863 3.202122 12 H 3.499597 4.541864 3.004977 3.866676 4.280492 13 H 3.844646 4.923008 3.387233 4.289358 3.333806 14 C 2.518497 3.491889 2.922575 4.009124 2.845733 15 H 3.387194 4.289328 3.844559 4.922901 2.805361 16 H 3.005182 3.866866 3.499896 4.542202 3.894654 17 H 3.464699 4.079396 3.975463 4.831905 1.081402 18 H 3.975493 4.831998 3.464714 4.079446 2.212267 19 O 3.555426 4.010926 3.067701 3.222903 2.259526 20 O 3.067713 3.222957 3.555224 4.010602 1.392853 21 C 3.694802 3.831211 3.694676 3.830975 2.244533 22 H 4.757037 4.888907 4.756933 4.888707 2.863309 23 H 3.741861 3.608886 3.741693 3.608558 3.089217 6 7 8 9 10 6 C 0.000000 7 C 3.012560 0.000000 8 H 3.751280 1.088927 0.000000 9 C 2.300990 2.732784 3.814567 0.000000 10 H 2.702868 3.814565 4.890672 1.088927 0.000000 11 C 2.845744 2.559462 3.541367 1.514631 2.218841 12 H 3.894666 3.280619 4.223265 2.129080 2.586021 13 H 2.805607 3.324494 4.211602 2.155775 2.505020 14 C 3.201968 1.514629 2.218833 2.559467 3.541359 15 H 3.333363 2.155763 2.505077 3.324333 4.211401 16 H 4.280391 2.129097 2.585930 3.280809 4.223458 17 H 2.212288 2.518163 2.635609 3.701222 4.484890 18 H 1.081403 3.701187 4.484882 2.518106 2.635544 19 O 1.392859 3.853598 4.540093 2.931912 3.069175 20 O 2.259503 2.932082 3.069499 3.853412 4.539818 21 C 2.244545 3.936033 4.312161 3.935846 4.311847 22 H 2.863344 4.848546 5.128120 4.848392 5.127850 23 H 3.089206 4.301066 4.650844 4.300824 4.650440 11 12 13 14 15 11 C 0.000000 12 H 1.098724 0.000000 13 H 1.098320 1.746808 0.000000 14 C 1.557662 2.181346 2.203801 0.000000 15 H 2.203806 2.897327 2.343539 1.098322 0.000000 16 H 2.181348 2.279751 2.897156 1.098724 1.746801 17 H 3.451034 4.500433 3.433294 2.777553 2.339900 18 H 2.777527 3.756972 2.340067 3.450755 3.432682 19 O 3.946746 4.898625 4.025084 4.375014 4.643422 20 O 4.375076 5.404904 4.643777 3.946778 4.024949 21 C 4.822292 5.825666 5.004754 4.822279 5.004495 22 H 5.638788 6.680504 5.653235 5.638743 5.652920 23 H 5.375364 6.290408 5.719561 5.375403 5.719386 16 17 18 19 20 16 H 0.000000 17 H 3.756897 0.000000 18 H 4.500167 2.692460 0.000000 19 O 5.404949 3.257683 2.109932 0.000000 20 O 4.898706 2.109932 3.257665 2.288104 0.000000 21 C 5.825744 3.161910 3.161937 1.420546 1.420501 22 H 6.680514 3.563411 3.563476 2.074994 2.074947 23 H 6.290591 4.046407 4.046405 2.062527 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806979 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 -0.813725 -0.705836 1.466712 2 1 0 -0.370514 -1.245558 2.299781 3 6 0 -0.813592 0.705600 1.466808 4 1 0 -0.370260 1.245129 2.299937 5 6 0 0.755811 -0.691698 -0.889948 6 6 0 0.755791 0.691699 -0.889909 7 6 0 -1.102948 -1.366410 0.286863 8 1 0 -0.964182 -2.445363 0.238203 9 6 0 -1.102740 1.366374 0.287050 10 1 0 -0.963802 2.445309 0.238517 11 6 0 -2.082744 0.778953 -0.707252 12 1 0 -3.087759 1.139950 -0.448757 13 1 0 -1.882948 1.172040 -1.713169 14 6 0 -2.082734 -0.778709 -0.707485 15 1 0 -1.882683 -1.171498 -1.713471 16 1 0 -3.087810 -1.139800 -0.449359 17 1 0 0.450609 -1.346229 -1.694853 18 1 0 0.450554 1.346231 -1.694801 19 8 0 1.797200 1.144061 -0.083130 20 8 0 1.797184 -1.144043 -0.083123 21 6 0 2.587454 -0.000023 0.207594 22 1 0 3.494705 -0.000047 -0.422386 23 1 0 2.855574 -0.000005 1.267787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534086 0.9990581 0.9274363 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -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 -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67987 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18125 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80345 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01190 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863724 0.366953 0.513836 -0.050070 -0.014273 -0.027135 2 H 0.366953 0.612038 -0.050071 -0.007056 0.000047 0.000247 3 C 0.513836 -0.050071 4.863764 0.366955 -0.027140 -0.014279 4 H -0.050070 -0.007056 0.366955 0.612035 0.000247 0.000047 5 C -0.014273 0.000047 -0.027140 0.000247 4.925805 0.511391 6 C -0.027135 0.000247 -0.014279 0.000047 0.511391 4.925812 7 C 0.567573 -0.049076 -0.040452 0.005863 0.108673 -0.005098 8 H -0.038390 -0.007911 0.007059 -0.000146 -0.008924 0.000944 9 C -0.040453 0.005863 0.567554 -0.049077 -0.005098 0.108681 10 H 0.007059 -0.000146 -0.038391 -0.007911 0.000945 -0.008927 11 C -0.030115 -0.000116 -0.024796 0.005622 -0.008677 -0.016334 12 H 0.001828 -0.000002 -0.005808 -0.000064 0.000388 0.002106 13 H 0.000899 0.000016 0.003490 -0.000185 0.000464 -0.005287 14 C -0.024796 0.005622 -0.030120 -0.000116 -0.016326 -0.008676 15 H 0.003489 -0.000185 0.000899 0.000016 -0.005290 0.000464 16 H -0.005804 -0.000064 0.001826 -0.000002 0.002106 0.000388 17 H -0.000242 -0.000105 0.001155 0.000012 0.363412 -0.045550 18 H 0.001155 0.000012 -0.000241 -0.000105 -0.045549 0.363412 19 O 0.002493 -0.000013 0.001624 0.000455 -0.040896 0.232652 20 O 0.001625 0.000454 0.002496 -0.000013 0.232656 -0.040897 21 C 0.002093 0.000109 0.002094 0.000109 -0.062515 -0.062511 22 H 0.000173 0.000002 0.000173 0.000002 0.005053 0.005053 23 H -0.000027 0.000088 -0.000027 0.000088 0.005086 0.005085 7 8 9 10 11 12 1 C 0.567573 -0.038390 -0.040453 0.007059 -0.030115 0.001828 2 H -0.049076 -0.007911 0.005863 -0.000146 -0.000116 -0.000002 3 C -0.040452 0.007059 0.567554 -0.038391 -0.024796 -0.005808 4 H 0.005863 -0.000146 -0.049077 -0.007911 0.005622 -0.000064 5 C 0.108673 -0.008924 -0.005098 0.000945 -0.008677 0.000388 6 C -0.005098 0.000944 0.108681 -0.008927 -0.016334 0.002106 7 C 4.996729 0.361727 -0.023077 0.000197 -0.035093 0.002204 8 H 0.361727 0.610159 0.000197 -0.000003 0.005215 -0.000109 9 C -0.023077 0.000197 4.996762 0.361728 0.371233 -0.034291 10 H 0.000197 -0.000003 0.361728 0.610154 -0.053190 -0.000541 11 C -0.035093 0.005215 0.371233 -0.053190 5.075086 0.368642 12 H 0.002204 -0.000109 -0.034291 -0.000541 0.368642 0.601472 13 H 0.001630 -0.000165 -0.037706 -0.001212 0.356913 -0.043448 14 C 0.371244 -0.053192 -0.035089 0.005215 0.329147 -0.035155 15 H -0.037712 -0.001210 0.001628 -0.000165 -0.028743 0.004712 16 H -0.034288 -0.000543 0.002207 -0.000109 -0.035154 -0.010679 17 H -0.025383 0.000007 0.001566 -0.000045 0.000178 0.000014 18 H 0.001566 -0.000045 -0.025387 0.000007 -0.002064 -0.000275 19 O -0.000063 -0.000014 -0.020447 0.000695 0.000367 -0.000024 20 O -0.020440 0.000694 -0.000064 -0.000014 0.000172 -0.000001 21 C 0.001062 -0.000074 0.001062 -0.000074 0.000003 0.000000 22 H -0.000104 0.000000 -0.000104 0.000000 0.000003 0.000000 23 H 0.000223 0.000003 0.000223 0.000003 -0.000003 0.000000 13 14 15 16 17 18 1 C 0.000899 -0.024796 0.003489 -0.005804 -0.000242 0.001155 2 H 0.000016 0.005622 -0.000185 -0.000064 -0.000105 0.000012 3 C 0.003490 -0.030120 0.000899 0.001826 0.001155 -0.000241 4 H -0.000185 -0.000116 0.000016 -0.000002 0.000012 -0.000105 5 C 0.000464 -0.016326 -0.005290 0.002106 0.363412 -0.045549 6 C -0.005287 -0.008676 0.000464 0.000388 -0.045550 0.363412 7 C 0.001630 0.371244 -0.037712 -0.034288 -0.025383 0.001566 8 H -0.000165 -0.053192 -0.001210 -0.000543 0.000007 -0.000045 9 C -0.037706 -0.035089 0.001628 0.002207 0.001566 -0.025387 10 H -0.001212 0.005215 -0.000165 -0.000109 -0.000045 0.000007 11 C 0.356913 0.329147 -0.028743 -0.035154 0.000178 -0.002064 12 H -0.043448 -0.035155 0.004712 -0.010679 0.000014 -0.000275 13 H 0.625239 -0.028745 -0.011487 0.004710 -0.000510 0.007911 14 C -0.028745 5.075084 0.356907 0.368641 -0.002068 0.000177 15 H -0.011487 0.356907 0.625255 -0.043451 0.007914 -0.000511 16 H 0.004710 0.368641 -0.043451 0.601475 -0.000275 0.000014 17 H -0.000510 -0.002068 0.007914 -0.000275 0.566942 -0.000242 18 H 0.007911 0.000177 -0.000511 0.000014 -0.000242 0.566950 19 O 0.000142 0.000172 -0.000004 -0.000001 0.002095 -0.034866 20 O -0.000004 0.000367 0.000142 -0.000024 -0.034865 0.002095 21 C -0.000011 0.000003 -0.000011 0.000000 0.005511 0.005511 22 H 0.000001 0.000003 0.000001 0.000000 0.000721 0.000721 23 H -0.000001 -0.000003 -0.000001 0.000000 -0.000316 -0.000316 19 20 21 22 23 1 C 0.002493 0.001625 0.002093 0.000173 -0.000027 2 H -0.000013 0.000454 0.000109 0.000002 0.000088 3 C 0.001624 0.002496 0.002094 0.000173 -0.000027 4 H 0.000455 -0.000013 0.000109 0.000002 0.000088 5 C -0.040896 0.232656 -0.062515 0.005053 0.005086 6 C 0.232652 -0.040897 -0.062511 0.005053 0.005085 7 C -0.000063 -0.020440 0.001062 -0.000104 0.000223 8 H -0.000014 0.000694 -0.000074 0.000000 0.000003 9 C -0.020447 -0.000064 0.001062 -0.000104 0.000223 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000367 0.000172 0.000003 0.000003 -0.000003 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 14 C 0.000172 0.000367 0.000003 0.000003 -0.000003 15 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 16 H -0.000001 -0.000024 0.000000 0.000000 0.000000 17 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 18 H -0.034866 0.002095 0.005511 0.000721 -0.000316 19 O 8.198883 -0.046013 0.265662 -0.050466 -0.034084 20 O -0.046013 8.198840 0.265678 -0.050470 -0.034085 21 C 0.265662 0.265678 4.653393 0.344926 0.370048 22 H -0.050466 -0.050470 0.344926 0.685946 -0.067651 23 H -0.034084 -0.034085 0.370048 -0.067651 0.603089 Mulliken charges: 1 1 C -0.101593 2 H 0.123297 3 C -0.101600 4 H 0.123297 5 C 0.078416 6 C 0.078412 7 C -0.147905 8 H 0.124721 9 C -0.147912 10 H 0.124727 11 C -0.278294 12 H 0.149029 13 H 0.127346 14 C -0.278296 15 H 0.127343 16 H 0.149025 17 H 0.160073 18 H 0.160070 19 O -0.478349 20 O -0.478331 21 C 0.207930 22 H 0.126019 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021704 3 C 0.021697 5 C 0.238488 6 C 0.238481 7 C -0.023184 9 C -0.023185 11 C -0.001918 14 C -0.001928 19 O -0.478349 20 O -0.478331 21 C 0.486525 Electronic spatial extent (au): = 1485.1621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1438 XY= -0.0003 XZ= 2.8245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= -0.0003 XZ= 2.8245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7691 YYY= -0.0006 ZZZ= -0.9040 XYY= -4.0792 XXY= -0.0009 XXZ= 0.4501 XZZ= 11.0204 YZZ= -0.0005 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8896 YYYY= -453.5197 ZZZZ= -374.8244 XXXY= -0.0027 XXXZ= 18.8577 YYYX= 0.0012 YYYZ= -0.0004 ZZZX= 10.3950 ZZZY= -0.0015 XXYY= -281.2206 XXZZ= -255.2271 YYZZ= -134.5012 XXYZ= 0.0018 YYXZ= 1.1867 ZZXY= -0.0003 N-N= 6.491458332870D+02 E-N=-2.463399389221D+03 KE= 4.958692851782D+02 1\1\GINC-CX1-102-17-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\14-Nov-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,0.7852609166,0.70 55161075,1.5293088521\H,0.318492624,1.2449576261,2.3495946944\C,0.7853 080824,-0.7059199217,1.5290216644\H,0.3185561026,-1.2457290569,2.34907 45194\C,-0.7166875893,0.691828413,-0.8709930783\C,-0.7164901129,-0.691 568601,-0.8713257023\C,1.1078004214,1.3664468659,0.3583300989\H,0.9703 328939,2.4453957334,0.3060371492\C,1.1079415867,-1.3663372444,0.357777 0123\H,0.9705780709,-2.4452764008,0.3050274809\C,2.1157216881,-0.77852 60144,-0.6081239277\H,3.1130342485,-1.1394717301,-0.321278448\H,1.9446 347685,-1.1713642987,-1.6194172819\C,2.115515971,0.7791358215,-0.60793 95365\H,1.9440749129,1.1721742198,-1.6190972363\H,3.1128066239,1.14027 92448,-0.3212670023\H,-0.3888274987,1.3466153022,-1.6667269514\H,-0.38 84249317,-1.3458449069,-1.6673962466\O,-1.7803401974,-1.1442771564,-0. 0945790873\O,-1.7806210635,1.1438268235,-0.0939578521\C,-2.5786823964, -0.000368218,0.1738839047\H,-3.467670309,-0.0002839435,-0.4816163588\H ,-2.8768138125,-0.000707665,1.2260313334\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-500.4905865\RMSD=9.778e-09\RMSF=2.932e-06\Dipole=0.0623434, 0.000158,-0.4248457\Quadrupole=0.4500139,-1.7111349,1.261121,0.0006253 ,-2.1264408,-0.0011027\PG=C01 [X(C9H12O2)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 1 hours 24 minutes 53.2 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 21:22:41 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" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7852609166,0.7055161075,1.5293088521 H,0,0.318492624,1.2449576261,2.3495946944 C,0,0.7853080824,-0.7059199217,1.5290216644 H,0,0.3185561026,-1.2457290569,2.3490745194 C,0,-0.7166875893,0.691828413,-0.8709930783 C,0,-0.7164901129,-0.691568601,-0.8713257023 C,0,1.1078004214,1.3664468659,0.3583300989 H,0,0.9703328939,2.4453957334,0.3060371492 C,0,1.1079415867,-1.3663372444,0.3577770123 H,0,0.9705780709,-2.4452764008,0.3050274809 C,0,2.1157216881,-0.7785260144,-0.6081239277 H,0,3.1130342485,-1.1394717301,-0.321278448 H,0,1.9446347685,-1.1713642987,-1.6194172819 C,0,2.115515971,0.7791358215,-0.6079395365 H,0,1.9440749129,1.1721742198,-1.6190972363 H,0,3.1128066239,1.1402792448,-0.3212670023 H,0,-0.3888274987,1.3466153022,-1.6667269514 H,0,-0.3884249317,-1.3458449069,-1.6673962466 O,0,-1.7803401974,-1.1442771564,-0.0945790873 O,0,-1.7806210635,1.1438268235,-0.0939578521 C,0,-2.5786823964,-0.000368218,0.1738839047 H,0,-3.467670309,-0.0002839435,-0.4816163588 H,0,-2.8768138125,-0.000707665,1.2260313334 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3828 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0871 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3834 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.3011 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.0814 calculate D2E/DX2 analytically ! ! R9 R(5,20) 1.3929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.301 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(6,19) 1.3929 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.5146 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.5146 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.762 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1306 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.5415 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7622 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 118.5408 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 120.1314 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.0488 calculate D2E/DX2 analytically ! ! A8 A(6,5,17) 127.2488 calculate D2E/DX2 analytically ! ! A9 A(6,5,20) 108.9508 calculate D2E/DX2 analytically ! ! A10 A(7,5,17) 88.5794 calculate D2E/DX2 analytically ! ! A11 A(7,5,20) 102.267 calculate D2E/DX2 analytically ! ! A12 A(17,5,20) 116.4615 calculate D2E/DX2 analytically ! ! A13 A(5,6,9) 107.0518 calculate D2E/DX2 analytically ! ! A14 A(5,6,18) 127.2465 calculate D2E/DX2 analytically ! ! A15 A(5,6,19) 108.9521 calculate D2E/DX2 analytically ! ! A16 A(9,6,18) 88.5822 calculate D2E/DX2 analytically ! ! A17 A(9,6,19) 102.2633 calculate D2E/DX2 analytically ! ! A18 A(18,6,19) 116.4608 calculate D2E/DX2 analytically ! ! A19 A(1,7,5) 97.3156 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 119.0005 calculate D2E/DX2 analytically ! ! A21 A(1,7,14) 120.6702 calculate D2E/DX2 analytically ! ! A22 A(5,7,8) 99.4819 calculate D2E/DX2 analytically ! ! A23 A(5,7,14) 94.1874 calculate D2E/DX2 analytically ! ! A24 A(8,7,14) 115.9483 calculate D2E/DX2 analytically ! ! A25 A(3,9,6) 97.3189 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 119.0008 calculate D2E/DX2 analytically ! ! A27 A(3,9,11) 120.6674 calculate D2E/DX2 analytically ! ! A28 A(6,9,10) 99.4778 calculate D2E/DX2 analytically ! ! A29 A(6,9,11) 94.1926 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 115.9489 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 108.0574 calculate D2E/DX2 analytically ! ! A32 A(9,11,13) 110.1654 calculate D2E/DX2 analytically ! ! A33 A(9,11,14) 112.8255 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.3241 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 109.184 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.9627 calculate D2E/DX2 analytically ! ! A37 A(7,14,11) 112.8253 calculate D2E/DX2 analytically ! ! A38 A(7,14,15) 110.1644 calculate D2E/DX2 analytically ! ! A39 A(7,14,16) 108.0588 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.963 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.1841 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3234 calculate D2E/DX2 analytically ! ! A43 A(6,19,21) 105.8375 calculate D2E/DX2 analytically ! ! A44 A(5,20,21) 105.8395 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2927 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.891 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5598 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8903 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5619 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5831 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0014 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 165.758 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -165.7542 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,9) 0.0023 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) -99.6797 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) 5.4533 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,14) 161.0131 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,5) 66.0219 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) 171.155 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,14) -33.2852 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,6) -66.0261 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,10) -171.1565 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,11) 33.2886 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,6) 99.6763 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,10) -5.4541 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,11) -161.009 calculate D2E/DX2 analytically ! ! D17 D(7,5,6,9) 0.0059 calculate D2E/DX2 analytically ! ! D18 D(7,5,6,18) -101.5717 calculate D2E/DX2 analytically ! ! D19 D(7,5,6,19) 109.8968 calculate D2E/DX2 analytically ! ! D20 D(17,5,6,9) 101.5782 calculate D2E/DX2 analytically ! ! D21 D(17,5,6,18) 0.0006 calculate D2E/DX2 analytically ! ! D22 D(17,5,6,19) -148.5309 calculate D2E/DX2 analytically ! ! D23 D(20,5,6,9) -109.8873 calculate D2E/DX2 analytically ! ! D24 D(20,5,6,18) 148.5351 calculate D2E/DX2 analytically ! ! D25 D(20,5,6,19) 0.0037 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,1) -57.1004 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,8) -178.2322 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,14) 64.5718 calculate D2E/DX2 analytically ! ! D29 D(17,5,7,1) 174.1668 calculate D2E/DX2 analytically ! ! D30 D(17,5,7,8) 53.0351 calculate D2E/DX2 analytically ! ! D31 D(17,5,7,14) -64.161 calculate D2E/DX2 analytically ! ! D32 D(20,5,7,1) 57.3747 calculate D2E/DX2 analytically ! ! D33 D(20,5,7,8) -63.7571 calculate D2E/DX2 analytically ! ! D34 D(20,5,7,14) 179.0469 calculate D2E/DX2 analytically ! ! D35 D(6,5,20,21) -10.7218 calculate D2E/DX2 analytically ! ! D36 D(7,5,20,21) -123.794 calculate D2E/DX2 analytically ! ! D37 D(17,5,20,21) 141.6241 calculate D2E/DX2 analytically ! ! D38 D(5,6,9,3) 57.0905 calculate D2E/DX2 analytically ! ! D39 D(5,6,9,10) 178.2226 calculate D2E/DX2 analytically ! ! D40 D(5,6,9,11) -64.5802 calculate D2E/DX2 analytically ! ! D41 D(18,6,9,3) -174.1775 calculate D2E/DX2 analytically ! ! D42 D(18,6,9,10) -53.0454 calculate D2E/DX2 analytically ! ! D43 D(18,6,9,11) 64.1518 calculate D2E/DX2 analytically ! ! D44 D(19,6,9,3) -57.3856 calculate D2E/DX2 analytically ! ! D45 D(19,6,9,10) 63.7464 calculate D2E/DX2 analytically ! ! D46 D(19,6,9,11) -179.0564 calculate D2E/DX2 analytically ! ! D47 D(5,6,19,21) 10.7156 calculate D2E/DX2 analytically ! ! D48 D(9,6,19,21) 123.7899 calculate D2E/DX2 analytically ! ! D49 D(18,6,19,21) -141.627 calculate D2E/DX2 analytically ! ! D50 D(1,7,14,11) 31.5303 calculate D2E/DX2 analytically ! ! D51 D(1,7,14,15) 156.1456 calculate D2E/DX2 analytically ! ! D52 D(1,7,14,16) -89.2819 calculate D2E/DX2 analytically ! ! D53 D(5,7,14,11) -69.531 calculate D2E/DX2 analytically ! ! D54 D(5,7,14,15) 55.0843 calculate D2E/DX2 analytically ! ! D55 D(5,7,14,16) 169.6567 calculate D2E/DX2 analytically ! ! D56 D(8,7,14,11) -172.2003 calculate D2E/DX2 analytically ! ! D57 D(8,7,14,15) -47.585 calculate D2E/DX2 analytically ! ! D58 D(8,7,14,16) 66.9874 calculate D2E/DX2 analytically ! ! D59 D(3,9,11,12) 89.261 calculate D2E/DX2 analytically ! ! D60 D(3,9,11,13) -156.166 calculate D2E/DX2 analytically ! ! D61 D(3,9,11,14) -31.5502 calculate D2E/DX2 analytically ! ! D62 D(6,9,11,12) -169.6711 calculate D2E/DX2 analytically ! ! D63 D(6,9,11,13) -55.0981 calculate D2E/DX2 analytically ! ! D64 D(6,9,11,14) 69.5176 calculate D2E/DX2 analytically ! ! D65 D(10,9,11,12) -67.0036 calculate D2E/DX2 analytically ! ! D66 D(10,9,11,13) 47.5694 calculate D2E/DX2 analytically ! ! D67 D(10,9,11,14) 172.1851 calculate D2E/DX2 analytically ! ! D68 D(9,11,14,7) 0.013 calculate D2E/DX2 analytically ! ! D69 D(9,11,14,15) -124.1646 calculate D2E/DX2 analytically ! ! D70 D(9,11,14,16) 120.1813 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,7) -120.1535 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 115.6689 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 0.0148 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,7) 124.1919 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) 0.0142 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -115.6398 calculate D2E/DX2 analytically ! ! D77 D(6,19,21,20) -17.2615 calculate D2E/DX2 analytically ! ! D78 D(6,19,21,22) 102.1828 calculate D2E/DX2 analytically ! ! D79 D(6,19,21,23) -136.1276 calculate D2E/DX2 analytically ! ! D80 D(5,20,21,19) 17.2639 calculate D2E/DX2 analytically ! ! D81 D(5,20,21,22) -102.1808 calculate D2E/DX2 analytically ! ! D82 D(5,20,21,23) 136.1286 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 0.785261 0.705516 1.529309 2 1 0 0.318493 1.244958 2.349595 3 6 0 0.785308 -0.705920 1.529022 4 1 0 0.318556 -1.245729 2.349075 5 6 0 -0.716688 0.691828 -0.870993 6 6 0 -0.716490 -0.691569 -0.871326 7 6 0 1.107800 1.366447 0.358330 8 1 0 0.970333 2.445396 0.306037 9 6 0 1.107942 -1.366337 0.357777 10 1 0 0.970578 -2.445276 0.305027 11 6 0 2.115722 -0.778526 -0.608124 12 1 0 3.113034 -1.139472 -0.321278 13 1 0 1.944635 -1.171364 -1.619417 14 6 0 2.115516 0.779136 -0.607940 15 1 0 1.944075 1.172174 -1.619097 16 1 0 3.112807 1.140279 -0.321267 17 1 0 -0.388827 1.346615 -1.666727 18 1 0 -0.388425 -1.345845 -1.667396 19 8 0 -1.780340 -1.144277 -0.094579 20 8 0 -1.780621 1.143827 -0.093958 21 6 0 -2.578682 -0.000368 0.173884 22 1 0 -3.467670 -0.000284 -0.481616 23 1 0 -2.876814 -0.000708 1.226031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087078 0.000000 3 C 1.411436 2.167298 0.000000 4 H 2.167299 2.490687 1.087078 0.000000 5 C 2.831517 3.427789 3.157493 3.898037 0.000000 6 C 3.157554 3.898160 2.831479 3.427739 1.383397 7 C 1.382770 2.145437 2.401921 3.377785 2.301109 8 H 2.134907 2.458063 3.385368 4.268866 2.703042 9 C 2.401913 3.377785 1.382772 2.145447 3.012506 10 H 3.385366 4.268875 2.134912 2.458084 3.751175 11 C 2.922520 4.009067 2.518464 3.491863 3.202122 12 H 3.499597 4.541864 3.004977 3.866676 4.280492 13 H 3.844646 4.923008 3.387233 4.289358 3.333806 14 C 2.518497 3.491889 2.922575 4.009124 2.845733 15 H 3.387194 4.289328 3.844559 4.922901 2.805361 16 H 3.005182 3.866866 3.499896 4.542202 3.894654 17 H 3.464699 4.079396 3.975463 4.831905 1.081402 18 H 3.975493 4.831998 3.464714 4.079446 2.212267 19 O 3.555426 4.010926 3.067701 3.222903 2.259526 20 O 3.067713 3.222957 3.555224 4.010602 1.392853 21 C 3.694802 3.831211 3.694676 3.830975 2.244533 22 H 4.757037 4.888907 4.756933 4.888707 2.863309 23 H 3.741861 3.608886 3.741693 3.608558 3.089217 6 7 8 9 10 6 C 0.000000 7 C 3.012560 0.000000 8 H 3.751280 1.088927 0.000000 9 C 2.300990 2.732784 3.814567 0.000000 10 H 2.702868 3.814565 4.890672 1.088927 0.000000 11 C 2.845744 2.559462 3.541367 1.514631 2.218841 12 H 3.894666 3.280619 4.223265 2.129080 2.586021 13 H 2.805607 3.324494 4.211602 2.155775 2.505020 14 C 3.201968 1.514629 2.218833 2.559467 3.541359 15 H 3.333363 2.155763 2.505077 3.324333 4.211401 16 H 4.280391 2.129097 2.585930 3.280809 4.223458 17 H 2.212288 2.518163 2.635609 3.701222 4.484890 18 H 1.081403 3.701187 4.484882 2.518106 2.635544 19 O 1.392859 3.853598 4.540093 2.931912 3.069175 20 O 2.259503 2.932082 3.069499 3.853412 4.539818 21 C 2.244545 3.936033 4.312161 3.935846 4.311847 22 H 2.863344 4.848546 5.128120 4.848392 5.127850 23 H 3.089206 4.301066 4.650844 4.300824 4.650440 11 12 13 14 15 11 C 0.000000 12 H 1.098724 0.000000 13 H 1.098320 1.746808 0.000000 14 C 1.557662 2.181346 2.203801 0.000000 15 H 2.203806 2.897327 2.343539 1.098322 0.000000 16 H 2.181348 2.279751 2.897156 1.098724 1.746801 17 H 3.451034 4.500433 3.433294 2.777553 2.339900 18 H 2.777527 3.756972 2.340067 3.450755 3.432682 19 O 3.946746 4.898625 4.025084 4.375014 4.643422 20 O 4.375076 5.404904 4.643777 3.946778 4.024949 21 C 4.822292 5.825666 5.004754 4.822279 5.004495 22 H 5.638788 6.680504 5.653235 5.638743 5.652920 23 H 5.375364 6.290408 5.719561 5.375403 5.719386 16 17 18 19 20 16 H 0.000000 17 H 3.756897 0.000000 18 H 4.500167 2.692460 0.000000 19 O 5.404949 3.257683 2.109932 0.000000 20 O 4.898706 2.109932 3.257665 2.288104 0.000000 21 C 5.825744 3.161910 3.161937 1.420546 1.420501 22 H 6.680514 3.563411 3.563476 2.074994 2.074947 23 H 6.290591 4.046407 4.046405 2.062527 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806979 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 -0.813725 -0.705836 1.466712 2 1 0 -0.370514 -1.245558 2.299781 3 6 0 -0.813592 0.705600 1.466808 4 1 0 -0.370260 1.245129 2.299937 5 6 0 0.755811 -0.691698 -0.889948 6 6 0 0.755791 0.691699 -0.889909 7 6 0 -1.102948 -1.366410 0.286863 8 1 0 -0.964182 -2.445363 0.238203 9 6 0 -1.102740 1.366374 0.287050 10 1 0 -0.963802 2.445309 0.238517 11 6 0 -2.082744 0.778953 -0.707252 12 1 0 -3.087759 1.139950 -0.448757 13 1 0 -1.882948 1.172040 -1.713169 14 6 0 -2.082734 -0.778709 -0.707485 15 1 0 -1.882683 -1.171498 -1.713471 16 1 0 -3.087810 -1.139800 -0.449359 17 1 0 0.450609 -1.346229 -1.694853 18 1 0 0.450554 1.346231 -1.694801 19 8 0 1.797200 1.144061 -0.083130 20 8 0 1.797184 -1.144043 -0.083123 21 6 0 2.587454 -0.000023 0.207594 22 1 0 3.494705 -0.000047 -0.422386 23 1 0 2.855574 -0.000005 1.267787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534086 0.9990581 0.9274363 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 649.1458332870 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) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.70D-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 8.85D-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. 55 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= 6.76D-13 9.87D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -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 -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67987 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18125 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80345 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01190 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863726 0.366953 0.513836 -0.050070 -0.014274 -0.027135 2 H 0.366953 0.612038 -0.050071 -0.007056 0.000047 0.000247 3 C 0.513836 -0.050071 4.863764 0.366955 -0.027140 -0.014279 4 H -0.050070 -0.007056 0.366955 0.612035 0.000247 0.000047 5 C -0.014274 0.000047 -0.027140 0.000247 4.925806 0.511391 6 C -0.027135 0.000247 -0.014279 0.000047 0.511391 4.925810 7 C 0.567573 -0.049076 -0.040452 0.005863 0.108673 -0.005098 8 H -0.038390 -0.007911 0.007059 -0.000146 -0.008924 0.000944 9 C -0.040453 0.005863 0.567554 -0.049077 -0.005098 0.108681 10 H 0.007059 -0.000146 -0.038391 -0.007911 0.000945 -0.008927 11 C -0.030115 -0.000116 -0.024796 0.005622 -0.008677 -0.016334 12 H 0.001828 -0.000002 -0.005808 -0.000064 0.000388 0.002106 13 H 0.000899 0.000016 0.003490 -0.000185 0.000464 -0.005287 14 C -0.024796 0.005622 -0.030120 -0.000116 -0.016326 -0.008676 15 H 0.003489 -0.000185 0.000899 0.000016 -0.005290 0.000464 16 H -0.005804 -0.000064 0.001826 -0.000002 0.002106 0.000388 17 H -0.000242 -0.000105 0.001155 0.000012 0.363412 -0.045550 18 H 0.001155 0.000012 -0.000241 -0.000105 -0.045549 0.363413 19 O 0.002493 -0.000013 0.001624 0.000455 -0.040896 0.232652 20 O 0.001625 0.000454 0.002496 -0.000013 0.232656 -0.040897 21 C 0.002093 0.000109 0.002094 0.000109 -0.062515 -0.062511 22 H 0.000173 0.000002 0.000173 0.000002 0.005053 0.005053 23 H -0.000027 0.000088 -0.000027 0.000088 0.005086 0.005085 7 8 9 10 11 12 1 C 0.567573 -0.038390 -0.040453 0.007059 -0.030115 0.001828 2 H -0.049076 -0.007911 0.005863 -0.000146 -0.000116 -0.000002 3 C -0.040452 0.007059 0.567554 -0.038391 -0.024796 -0.005808 4 H 0.005863 -0.000146 -0.049077 -0.007911 0.005622 -0.000064 5 C 0.108673 -0.008924 -0.005098 0.000945 -0.008677 0.000388 6 C -0.005098 0.000944 0.108681 -0.008927 -0.016334 0.002106 7 C 4.996728 0.361727 -0.023077 0.000197 -0.035093 0.002204 8 H 0.361727 0.610159 0.000197 -0.000003 0.005215 -0.000109 9 C -0.023077 0.000197 4.996761 0.361728 0.371233 -0.034291 10 H 0.000197 -0.000003 0.361728 0.610154 -0.053190 -0.000541 11 C -0.035093 0.005215 0.371233 -0.053190 5.075086 0.368642 12 H 0.002204 -0.000109 -0.034291 -0.000541 0.368642 0.601472 13 H 0.001630 -0.000165 -0.037706 -0.001212 0.356913 -0.043448 14 C 0.371244 -0.053192 -0.035089 0.005215 0.329147 -0.035155 15 H -0.037712 -0.001210 0.001628 -0.000165 -0.028743 0.004712 16 H -0.034288 -0.000543 0.002207 -0.000109 -0.035154 -0.010679 17 H -0.025383 0.000007 0.001566 -0.000045 0.000178 0.000014 18 H 0.001566 -0.000045 -0.025387 0.000007 -0.002064 -0.000275 19 O -0.000063 -0.000014 -0.020447 0.000695 0.000367 -0.000024 20 O -0.020440 0.000694 -0.000064 -0.000014 0.000172 -0.000001 21 C 0.001062 -0.000074 0.001062 -0.000074 0.000003 0.000000 22 H -0.000104 0.000000 -0.000104 0.000000 0.000003 0.000000 23 H 0.000223 0.000003 0.000223 0.000003 -0.000003 0.000000 13 14 15 16 17 18 1 C 0.000899 -0.024796 0.003489 -0.005804 -0.000242 0.001155 2 H 0.000016 0.005622 -0.000185 -0.000064 -0.000105 0.000012 3 C 0.003490 -0.030120 0.000899 0.001826 0.001155 -0.000241 4 H -0.000185 -0.000116 0.000016 -0.000002 0.000012 -0.000105 5 C 0.000464 -0.016326 -0.005290 0.002106 0.363412 -0.045549 6 C -0.005287 -0.008676 0.000464 0.000388 -0.045550 0.363413 7 C 0.001630 0.371244 -0.037712 -0.034288 -0.025383 0.001566 8 H -0.000165 -0.053192 -0.001210 -0.000543 0.000007 -0.000045 9 C -0.037706 -0.035089 0.001628 0.002207 0.001566 -0.025387 10 H -0.001212 0.005215 -0.000165 -0.000109 -0.000045 0.000007 11 C 0.356913 0.329147 -0.028743 -0.035154 0.000178 -0.002064 12 H -0.043448 -0.035155 0.004712 -0.010679 0.000014 -0.000275 13 H 0.625239 -0.028745 -0.011487 0.004710 -0.000510 0.007911 14 C -0.028745 5.075084 0.356907 0.368641 -0.002068 0.000177 15 H -0.011487 0.356907 0.625255 -0.043451 0.007914 -0.000511 16 H 0.004710 0.368641 -0.043451 0.601475 -0.000275 0.000014 17 H -0.000510 -0.002068 0.007914 -0.000275 0.566942 -0.000242 18 H 0.007911 0.000177 -0.000511 0.000014 -0.000242 0.566951 19 O 0.000142 0.000172 -0.000004 -0.000001 0.002095 -0.034866 20 O -0.000004 0.000367 0.000142 -0.000024 -0.034865 0.002095 21 C -0.000011 0.000003 -0.000011 0.000000 0.005511 0.005511 22 H 0.000001 0.000003 0.000001 0.000000 0.000721 0.000721 23 H -0.000001 -0.000003 -0.000001 0.000000 -0.000316 -0.000316 19 20 21 22 23 1 C 0.002493 0.001625 0.002093 0.000173 -0.000027 2 H -0.000013 0.000454 0.000109 0.000002 0.000088 3 C 0.001624 0.002496 0.002094 0.000173 -0.000027 4 H 0.000455 -0.000013 0.000109 0.000002 0.000088 5 C -0.040896 0.232656 -0.062515 0.005053 0.005086 6 C 0.232652 -0.040897 -0.062511 0.005053 0.005085 7 C -0.000063 -0.020440 0.001062 -0.000104 0.000223 8 H -0.000014 0.000694 -0.000074 0.000000 0.000003 9 C -0.020447 -0.000064 0.001062 -0.000104 0.000223 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000367 0.000172 0.000003 0.000003 -0.000003 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 14 C 0.000172 0.000367 0.000003 0.000003 -0.000003 15 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 16 H -0.000001 -0.000024 0.000000 0.000000 0.000000 17 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 18 H -0.034866 0.002095 0.005511 0.000721 -0.000316 19 O 8.198883 -0.046013 0.265662 -0.050466 -0.034084 20 O -0.046013 8.198840 0.265678 -0.050470 -0.034085 21 C 0.265662 0.265678 4.653394 0.344926 0.370047 22 H -0.050466 -0.050470 0.344926 0.685946 -0.067651 23 H -0.034084 -0.034085 0.370047 -0.067651 0.603089 Mulliken charges: 1 1 C -0.101594 2 H 0.123297 3 C -0.101601 4 H 0.123297 5 C 0.078415 6 C 0.078413 7 C -0.147905 8 H 0.124721 9 C -0.147910 10 H 0.124726 11 C -0.278294 12 H 0.149029 13 H 0.127346 14 C -0.278296 15 H 0.127343 16 H 0.149025 17 H 0.160073 18 H 0.160070 19 O -0.478349 20 O -0.478331 21 C 0.207930 22 H 0.126019 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021702 3 C 0.021696 5 C 0.238488 6 C 0.238483 7 C -0.023184 9 C -0.023184 11 C -0.001918 14 C -0.001928 19 O -0.478349 20 O -0.478331 21 C 0.486525 APT charges: 1 1 C -0.068031 2 H 0.007984 3 C -0.068080 4 H 0.007985 5 C 0.311559 6 C 0.311553 7 C 0.096359 8 H -0.023352 9 C 0.096376 10 H -0.023343 11 C 0.094286 12 H -0.051919 13 H -0.045912 14 C 0.094286 15 H -0.045915 16 H -0.051915 17 H 0.010282 18 H 0.010286 19 O -0.647126 20 O -0.647157 21 C 0.812939 22 H -0.128393 23 H -0.052753 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060047 3 C -0.060095 5 C 0.321841 6 C 0.321839 7 C 0.073007 9 C 0.073034 11 C -0.003544 14 C -0.003545 19 O -0.647126 20 O -0.647157 21 C 0.631793 Electronic spatial extent (au): = 1485.1621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1438 XY= -0.0003 XZ= 2.8245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= -0.0003 XZ= 2.8245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7691 YYY= -0.0006 ZZZ= -0.9041 XYY= -4.0792 XXY= -0.0009 XXZ= 0.4501 XZZ= 11.0204 YZZ= -0.0005 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8897 YYYY= -453.5198 ZZZZ= -374.8244 XXXY= -0.0027 XXXZ= 18.8576 YYYX= 0.0012 YYYZ= -0.0004 ZZZX= 10.3950 ZZZY= -0.0015 XXYY= -281.2206 XXZZ= -255.2271 YYZZ= -134.5012 XXYZ= 0.0018 YYXZ= 1.1867 ZZXY= -0.0003 N-N= 6.491458332870D+02 E-N=-2.463399382297D+03 KE= 4.958692838226D+02 Exact polarizability: 113.355 0.001 96.187 -1.770 0.001 95.221 Approx polarizability: 162.475 0.003 176.001 -16.890 0.003 166.126 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 --- -520.9176 -6.3979 -4.6912 -4.6017 0.0006 0.0010 Low frequencies --- 0.0012 65.8777 111.0692 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1849182 6.7624080 5.4584590 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 -- -520.9176 65.8673 111.0685 Red. masses -- 7.0575 3.4204 2.2869 Frc consts -- 1.1283 0.0087 0.0166 IR Inten -- 0.5115 0.3409 1.2885 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 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 3 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 4 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 5 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 6 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 7 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 8 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 9 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 10 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 11 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 12 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 13 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 14 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 15 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 16 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 17 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 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 -- 131.8501 162.6243 167.6008 Red. masses -- 4.4021 2.6032 4.6597 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0827 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 1 0.13 0.04 -0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 3 6 -0.08 0.04 0.04 -0.03 -0.09 0.03 0.22 0.00 -0.13 4 1 -0.13 0.04 0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 5 6 -0.07 -0.05 0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 6 6 0.07 -0.05 -0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 7 6 0.24 0.10 -0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 8 1 0.32 0.11 -0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 9 6 -0.24 0.10 0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 10 1 -0.32 0.11 0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 11 6 -0.14 0.02 0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 12 1 -0.20 -0.18 0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 13 1 -0.22 0.16 0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 14 6 0.14 0.02 -0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 15 1 0.22 0.16 -0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 16 1 0.20 -0.18 -0.12 -0.10 0.18 0.39 -0.05 0.00 0.14 17 1 0.00 -0.04 0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 18 1 0.00 -0.04 -0.03 0.00 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 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5606 264.5655 391.1400 Red. masses -- 4.1727 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5619 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 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 3 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 4 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 5 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 6 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 7 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 9 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 10 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 11 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 14 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 15 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 16 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 17 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 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 -- 527.5241 549.2867 582.5731 Red. masses -- 3.2829 5.4810 3.8358 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1341 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 2 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 3 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 4 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 0.00 0.09 5 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 6 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 7 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 8 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 9 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 10 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 11 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 12 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 13 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 14 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 15 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 16 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 17 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 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 -- 597.3784 700.9924 744.6246 Red. masses -- 5.4915 1.1696 6.5802 Frc consts -- 1.1546 0.3386 2.1496 IR Inten -- 2.4056 19.8450 1.5306 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 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 3 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 4 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 5 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 6 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 7 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 8 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 9 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 10 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 11 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 12 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 13 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 14 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 15 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 16 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 17 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 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 -- 781.1979 817.5835 818.3739 Red. masses -- 1.1467 1.6027 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4379 0.9687 26.6021 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 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 3 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 4 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 5 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 6 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 7 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 8 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 9 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 10 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 11 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 12 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 13 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 14 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 15 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 16 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 17 1 0.38 0.18 -0.33 0.00 0.02 0.04 -0.40 -0.20 0.48 18 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 0.40 -0.20 -0.48 19 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 0.01 -0.03 0.01 20 8 0.00 -0.01 0.00 0.03 -0.03 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 -- 837.5983 849.3891 866.8391 Red. masses -- 1.9910 1.6200 3.8480 Frc consts -- 0.8230 0.6886 1.7036 IR Inten -- 0.6362 1.7943 11.9647 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 1 0.09 0.02 0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 3 6 0.02 0.01 0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 4 1 0.09 -0.02 0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 5 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 6 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 7 6 0.01 -0.07 0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 8 1 0.17 -0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 9 6 0.01 0.07 0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 10 1 0.17 0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 11 6 -0.02 0.12 -0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 12 1 -0.04 -0.18 0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 13 1 -0.34 0.41 -0.08 -0.18 0.16 0.06 0.02 0.00 0.01 14 6 -0.02 -0.12 -0.13 0.11 0.08 0.02 0.01 0.00 -0.01 15 1 -0.34 -0.41 -0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 16 1 -0.04 0.18 0.22 0.09 0.31 0.29 0.02 0.01 0.04 17 1 0.10 0.06 -0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 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 -- 925.8625 961.4557 961.7332 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1787 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 2 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.53 -0.12 0.32 3 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 4 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 0.53 -0.12 -0.32 5 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 6 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 7 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 8 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 9 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 10 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 11 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 13 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 14 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 15 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 16 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 17 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 18 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 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 -- 972.1201 1008.1348 1016.8889 Red. masses -- 3.5434 1.7772 5.8220 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0221 6.3568 2.3041 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 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 3 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 4 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 5 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 6 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 7 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 8 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 9 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 10 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 11 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 12 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 13 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 14 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 15 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 16 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 17 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 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 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9476 1051.8555 1072.3461 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6114 5.3945 82.5833 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 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 3 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 0.01 -0.03 -0.01 4 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 5 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 6 6 0.02 -0.02 0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 7 6 -0.04 0.14 0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 8 1 0.19 0.16 0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 9 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 10 1 0.19 -0.16 0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 11 6 0.03 0.15 0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 12 1 0.04 0.18 0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 13 1 0.18 0.30 0.14 0.40 -0.13 0.19 0.02 0.05 0.04 14 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 15 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 16 1 0.04 -0.18 0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 17 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 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 -- 1080.2204 1111.3730 1163.9616 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0760 1.2708 1.2019 IR Inten -- 1.4118 4.7895 9.4383 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 2 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 3 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 4 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 5 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 6 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 7 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 8 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 9 6 0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 10 1 0.02 0.01 0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 11 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 12 1 -0.01 0.03 -0.05 0.08 0.24 0.07 -0.01 -0.02 -0.01 13 1 0.03 -0.03 0.01 0.11 0.18 0.08 0.02 0.04 0.02 14 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 15 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 16 1 0.01 0.03 0.05 0.08 -0.24 0.07 -0.01 0.02 -0.01 17 1 0.60 0.07 -0.07 0.05 -0.08 0.02 0.07 -0.13 0.07 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 -- 1187.6607 1191.3274 1198.8642 Red. masses -- 1.1787 1.1627 1.9787 Frc consts -- 0.9796 0.9723 1.6756 IR Inten -- 65.1765 0.0073 235.8127 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 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.13 3 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 4 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.12 5 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 6 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 7 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 8 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 9 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 10 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 11 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 13 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 14 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 16 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 17 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 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 -- 1212.5617 1233.9261 1290.5951 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3203 4.8102 3.6962 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 1 0.00 -0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 4 1 0.00 -0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 5 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 6 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 0.01 7 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 10 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 11 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 12 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 13 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 14 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 15 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 16 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 17 1 -0.03 0.08 -0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 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 -- 1305.0133 1324.0183 1370.2916 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8595 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 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 3 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 4 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 5 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 6 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 8 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 9 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 10 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 11 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 12 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 13 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 14 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 15 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 16 1 -0.02 0.06 -0.03 -0.13 0.27 -0.13 0.13 -0.29 0.13 17 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 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 -- 1405.1404 1459.6470 1461.2626 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7882 5.4398 58.7605 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 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 3 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 4 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 5 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 6 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 7 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 8 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 9 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 10 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 11 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 12 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 13 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 14 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 15 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 16 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 17 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 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 -- 1483.5655 1518.1606 1539.0070 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7033 0.8049 9.8845 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 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 3 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 4 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 6 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 7 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 8 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 9 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 10 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 11 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 12 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 13 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 14 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 15 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 16 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 17 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 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 -- 1568.9777 1573.4764 1613.1475 Red. masses -- 2.6975 1.2339 3.8025 Frc consts -- 3.9124 1.7999 5.8300 IR Inten -- 18.6354 1.2082 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 0.05 0.02 0.07 0.12 0.22 2 1 -0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 3 6 0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 0.12 -0.21 4 1 -0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 5 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 6 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 7 6 -0.03 -0.08 -0.09 -0.01 -0.02 -0.02 -0.08 -0.09 -0.21 8 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 0.24 9 6 -0.03 0.08 -0.09 -0.01 0.02 -0.02 0.08 -0.09 0.21 10 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 -0.24 11 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 12 1 0.06 -0.04 0.26 0.01 0.00 0.06 -0.03 0.05 -0.13 13 1 0.31 -0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 14 6 -0.02 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.03 15 1 0.31 0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 16 1 0.06 0.04 0.26 0.01 0.00 0.06 0.03 0.05 0.13 17 1 0.08 -0.05 0.13 0.04 -0.02 0.04 -0.02 -0.01 0.02 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 0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 0.38 0.00 -0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7255 3016.5003 3032.3277 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7006 36.2163 76.4979 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 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 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 12 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 13 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.41 14 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 15 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.16 0.42 16 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 17 1 0.00 0.01 0.01 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 -- 3033.4171 3058.2833 3111.4563 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2503 IR Inten -- 3.7263 54.7749 40.9735 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 12 1 -0.35 0.13 0.08 -0.42 0.15 0.10 0.00 0.00 0.00 13 1 -0.11 -0.21 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 14 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.11 -0.20 -0.53 -0.10 0.19 0.49 0.00 0.00 0.00 16 1 0.36 0.13 -0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -- 3160.3527 3163.3307 3182.8022 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0019 2.4069 29.6895 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 1 0.13 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 3 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 4 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 -0.26 -0.31 -0.49 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 8 1 -0.09 0.62 0.03 -0.09 0.66 0.03 0.04 -0.31 -0.02 9 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 10 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 16 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 -0.01 -0.01 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 -- 3198.6342 3240.2395 3259.6217 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2847 0.3585 8.2278 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 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 6 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.21 0.43 0.51 0.20 0.44 0.51 18 1 0.00 0.00 0.00 -0.21 0.43 -0.52 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.893341806.442691945.94627 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 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): 1.95341 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.8 (Joules/Mol) 121.38761 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.80 189.70 233.98 241.14 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.97 1176.32 1177.46 1205.12 1222.08 1247.19 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.90 1744.60 1775.34 1856.88 1877.62 1904.96 1971.54 2021.68 2100.10 2102.43 2134.52 2184.29 2214.29 2257.41 2263.88 2320.96 4268.45 4340.07 4362.84 4364.41 4400.18 4476.69 4547.04 4551.32 4579.34 4602.12 4661.98 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 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 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133168D-72 -72.875599 -167.802269 Total V=0 0.126483D+17 16.102033 37.076302 Vib (Bot) 0.280018D-86 -86.552814 -199.295218 Vib (Bot) 1 0.313289D+01 0.495946 1.141957 Vib (Bot) 2 0.184359D+01 0.265665 0.611716 Vib (Bot) 3 0.154547D+01 0.189060 0.435327 Vib (Bot) 4 0.124213D+01 0.094169 0.216831 Vib (Bot) 5 0.120335D+01 0.080393 0.185111 Vib (Bot) 6 0.845959D+00 -0.072651 -0.167284 Vib (Bot) 7 0.732493D+00 -0.135196 -0.311301 Vib (Bot) 8 0.458620D+00 -0.338547 -0.779534 Vib (Bot) 9 0.303868D+00 -0.517316 -1.191163 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252120 Vib (Bot) 11 0.260893D+00 -0.583537 -1.343645 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265962D+03 2.424819 5.583353 Vib (V=0) 1 0.367254D+01 0.564967 1.300884 Vib (V=0) 2 0.241019D+01 0.382052 0.879706 Vib (V=0) 3 0.212434D+01 0.327224 0.753460 Vib (V=0) 4 0.183899D+01 0.264580 0.609217 Vib (V=0) 5 0.180309D+01 0.256018 0.589504 Vib (V=0) 6 0.148267D+01 0.171046 0.393847 Vib (V=0) 7 0.138687D+01 0.142037 0.327053 Vib (V=0) 8 0.117848D+01 0.071321 0.164224 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 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 0.645112D+06 5.809635 13.377179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000111 0.000000221 -0.000000973 2 1 0.000001088 -0.000000009 -0.000000145 3 6 0.000000816 -0.000000231 -0.000000183 4 1 0.000000927 0.000000142 -0.000000215 5 6 -0.000002377 -0.000002553 0.000000525 6 6 -0.000000661 -0.000001348 -0.000002465 7 6 0.000000873 0.000000923 0.000000776 8 1 -0.000000015 -0.000000041 -0.000000573 9 6 0.000001095 -0.000000652 -0.000000145 10 1 0.000001004 -0.000000128 0.000000291 11 6 -0.000000584 0.000000125 -0.000001143 12 1 -0.000000224 -0.000000196 -0.000001849 13 1 -0.000001169 0.000000261 -0.000000915 14 6 -0.000000838 -0.000000316 -0.000001374 15 1 -0.000000615 0.000000061 -0.000000977 16 1 -0.000000313 -0.000000060 -0.000001297 17 1 -0.000000454 -0.000000403 0.000000527 18 1 -0.000001509 -0.000000083 -0.000000119 19 8 -0.000004808 0.000010336 0.000001571 20 8 0.000006525 0.000010590 0.000002236 21 6 0.000000626 -0.000015178 0.000002816 22 1 0.000000618 -0.000002881 0.000001558 23 1 -0.000000118 0.000001419 0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015178 RMS 0.000002935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009782 RMS 0.000001277 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D49 1 -0.56946 -0.56943 0.17308 -0.17307 0.15253 D37 D13 D10 D61 D50 1 -0.15253 0.12040 -0.12039 -0.11463 0.11463 Angle between quadratic step and forces= 81.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009682 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R7 4.34847 0.00000 0.00000 -0.00014 -0.00014 4.34832 R8 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R9 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R10 4.34824 0.00000 0.00000 0.00008 0.00008 4.34832 R11 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R12 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68444 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R23 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A8 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A9 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A10 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A11 1.78490 0.00000 0.00000 -0.00006 -0.00006 1.78483 A12 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A13 1.86841 0.00000 0.00000 -0.00002 -0.00002 1.86838 A14 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A15 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90156 A16 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A17 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A18 2.03263 0.00000 0.00000 0.00002 0.00002 2.03264 A19 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A20 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A21 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A22 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A23 1.64388 0.00000 0.00000 0.00005 0.00005 1.64394 A24 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A25 1.69854 0.00000 0.00000 -0.00004 -0.00004 1.69849 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A28 1.73622 0.00000 0.00000 0.00005 0.00005 1.73626 A29 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64394 A30 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A31 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A32 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A35 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A36 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 A45 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A46 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91222 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 2.89302 0.00000 0.00000 -0.00004 -0.00004 2.89298 D3 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73970 D6 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D7 2.81021 0.00000 0.00000 -0.00003 -0.00003 2.81018 D8 1.15230 0.00000 0.00000 0.00004 0.00004 1.15234 D9 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D10 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D11 -1.15237 0.00000 0.00000 0.00003 0.00003 -1.15234 D12 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D13 0.58100 0.00000 0.00000 -0.00004 -0.00004 0.58096 D14 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D15 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D16 -2.81014 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D17 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D18 -1.77276 0.00000 0.00000 -0.00009 -0.00009 -1.77285 D19 1.91806 0.00000 0.00000 -0.00012 -0.00012 1.91794 D20 1.77287 0.00000 0.00000 -0.00002 -0.00002 1.77285 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -2.59235 0.00000 0.00000 -0.00004 -0.00004 -2.59239 D23 -1.91789 0.00000 0.00000 -0.00005 -0.00005 -1.91794 D24 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 D25 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D26 -0.99659 0.00000 0.00000 0.00008 0.00008 -0.99651 D27 -3.11074 0.00000 0.00000 0.00008 0.00008 -3.11066 D28 1.12699 0.00000 0.00000 0.00007 0.00007 1.12706 D29 3.03978 0.00000 0.00000 0.00008 0.00008 3.03987 D30 0.92564 0.00000 0.00000 0.00008 0.00008 0.92572 D31 -1.11982 0.00000 0.00000 0.00007 0.00007 -1.11975 D32 1.00138 0.00000 0.00000 0.00007 0.00007 1.00145 D33 -1.11277 0.00000 0.00000 0.00007 0.00007 -1.11270 D34 3.12496 0.00000 0.00000 0.00006 0.00006 3.12502 D35 -0.18713 0.00000 0.00000 -0.00004 -0.00004 -0.18717 D36 -2.16061 0.00000 0.00000 -0.00004 -0.00004 -2.16065 D37 2.47181 0.00000 0.00000 -0.00007 -0.00007 2.47174 D38 0.99642 0.00000 0.00000 0.00009 0.00009 0.99651 D39 3.11057 0.00000 0.00000 0.00009 0.00009 3.11066 D40 -1.12714 0.00000 0.00000 0.00008 0.00008 -1.12706 D41 -3.03997 0.00000 0.00000 0.00010 0.00010 -3.03987 D42 -0.92582 0.00000 0.00000 0.00010 0.00010 -0.92572 D43 1.11966 0.00000 0.00000 0.00009 0.00009 1.11975 D44 -1.00157 0.00000 0.00000 0.00012 0.00012 -1.00145 D45 1.11259 0.00000 0.00000 0.00011 0.00011 1.11270 D46 -3.12512 0.00000 0.00000 0.00011 0.00011 -3.12502 D47 0.18702 0.00000 0.00000 0.00014 0.00014 0.18717 D48 2.16054 0.00000 0.00000 0.00011 0.00011 2.16065 D49 -2.47186 0.00000 0.00000 0.00011 0.00011 -2.47174 D50 0.55031 0.00000 0.00000 0.00017 0.00017 0.55048 D51 2.72525 0.00000 0.00000 0.00017 0.00017 2.72543 D52 -1.55826 0.00000 0.00000 0.00018 0.00018 -1.55809 D53 -1.21355 0.00000 0.00000 0.00012 0.00012 -1.21342 D54 0.96140 0.00000 0.00000 0.00013 0.00013 0.96153 D55 2.96107 0.00000 0.00000 0.00013 0.00013 2.96120 D56 -3.00546 0.00000 0.00000 0.00012 0.00012 -3.00534 D57 -0.83052 0.00000 0.00000 0.00012 0.00012 -0.83039 D58 1.16915 0.00000 0.00000 0.00013 0.00013 1.16928 D59 1.55790 0.00000 0.00000 0.00019 0.00019 1.55809 D60 -2.72561 0.00000 0.00000 0.00019 0.00019 -2.72543 D61 -0.55066 0.00000 0.00000 0.00018 0.00018 -0.55048 D62 -2.96132 0.00000 0.00000 0.00012 0.00012 -2.96120 D63 -0.96164 0.00000 0.00000 0.00012 0.00012 -0.96153 D64 1.21331 0.00000 0.00000 0.00011 0.00011 1.21342 D65 -1.16943 0.00000 0.00000 0.00015 0.00015 -1.16928 D66 0.83024 0.00000 0.00000 0.00015 0.00015 0.83039 D67 3.00520 0.00000 0.00000 0.00014 0.00014 3.00534 D68 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D69 -2.16708 0.00000 0.00000 -0.00024 -0.00024 -2.16732 D70 2.09756 0.00000 0.00000 -0.00024 -0.00024 2.09732 D71 -2.09707 0.00000 0.00000 -0.00024 -0.00024 -2.09732 D72 2.01880 0.00000 0.00000 -0.00025 -0.00025 2.01855 D73 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D74 2.16756 0.00000 0.00000 -0.00024 -0.00024 2.16732 D75 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D76 -2.01830 0.00000 0.00000 -0.00025 -0.00025 -2.01855 D77 -0.30127 0.00000 0.00000 -0.00017 -0.00017 -0.30144 D78 1.78343 0.00000 0.00000 -0.00018 -0.00018 1.78325 D79 -2.37587 0.00000 0.00000 -0.00016 -0.00016 -2.37603 D80 0.30131 0.00000 0.00000 0.00013 0.00013 0.30144 D81 -1.78339 0.00000 0.00000 0.00014 0.00014 -1.78325 D82 2.37589 0.00000 0.00000 0.00014 0.00014 2.37603 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000425 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.310976D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3828 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(3,9) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3834 -DE/DX = 0.0 ! ! R7 R(5,7) 2.3011 -DE/DX = 0.0 ! ! R8 R(5,17) 1.0814 -DE/DX = 0.0 ! ! R9 R(5,20) 1.3929 -DE/DX = 0.0 ! ! R10 R(6,9) 2.301 -DE/DX = 0.0 ! ! R11 R(6,18) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,19) 1.3929 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R14 R(7,14) 1.5146 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0889 -DE/DX = 0.0 ! ! R16 R(9,11) 1.5146 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0987 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.762 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1306 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.5415 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7622 -DE/DX = 0.0 ! ! A5 A(1,3,9) 118.5408 -DE/DX = 0.0 ! ! A6 A(4,3,9) 120.1314 -DE/DX = 0.0 ! ! A7 A(6,5,7) 107.0488 -DE/DX = 0.0 ! ! A8 A(6,5,17) 127.2488 -DE/DX = 0.0 ! ! A9 A(6,5,20) 108.9508 -DE/DX = 0.0 ! ! A10 A(7,5,17) 88.5794 -DE/DX = 0.0 ! ! A11 A(7,5,20) 102.267 -DE/DX = 0.0 ! ! A12 A(17,5,20) 116.4615 -DE/DX = 0.0 ! ! A13 A(5,6,9) 107.0518 -DE/DX = 0.0 ! ! A14 A(5,6,18) 127.2465 -DE/DX = 0.0 ! ! A15 A(5,6,19) 108.9521 -DE/DX = 0.0 ! ! A16 A(9,6,18) 88.5822 -DE/DX = 0.0 ! ! A17 A(9,6,19) 102.2633 -DE/DX = 0.0 ! ! A18 A(18,6,19) 116.4608 -DE/DX = 0.0 ! ! A19 A(1,7,5) 97.3156 -DE/DX = 0.0 ! ! A20 A(1,7,8) 119.0005 -DE/DX = 0.0 ! ! A21 A(1,7,14) 120.6702 -DE/DX = 0.0 ! ! A22 A(5,7,8) 99.4819 -DE/DX = 0.0 ! ! A23 A(5,7,14) 94.1874 -DE/DX = 0.0 ! ! A24 A(8,7,14) 115.9483 -DE/DX = 0.0 ! ! A25 A(3,9,6) 97.3189 -DE/DX = 0.0 ! ! A26 A(3,9,10) 119.0008 -DE/DX = 0.0 ! ! A27 A(3,9,11) 120.6674 -DE/DX = 0.0 ! ! A28 A(6,9,10) 99.4778 -DE/DX = 0.0 ! ! A29 A(6,9,11) 94.1926 -DE/DX = 0.0 ! ! A30 A(10,9,11) 115.9489 -DE/DX = 0.0 ! ! A31 A(9,11,12) 108.0574 -DE/DX = 0.0 ! ! A32 A(9,11,13) 110.1654 -DE/DX = 0.0 ! ! A33 A(9,11,14) 112.8255 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3241 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.184 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.9627 -DE/DX = 0.0 ! ! A37 A(7,14,11) 112.8253 -DE/DX = 0.0 ! ! A38 A(7,14,15) 110.1644 -DE/DX = 0.0 ! ! A39 A(7,14,16) 108.0588 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.963 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.1841 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3234 -DE/DX = 0.0 ! ! A43 A(6,19,21) 105.8375 -DE/DX = 0.0 ! ! A44 A(5,20,21) 105.8395 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2927 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.891 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5598 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8903 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5619 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5831 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0014 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 165.758 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -165.7542 -DE/DX = 0.0 ! ! D4 D(7,1,3,9) 0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -99.6797 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 5.4533 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 161.0131 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) 66.0219 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) 171.155 -DE/DX = 0.0 ! ! D10 D(3,1,7,14) -33.2852 -DE/DX = 0.0 ! ! D11 D(1,3,9,6) -66.0261 -DE/DX = 0.0 ! ! D12 D(1,3,9,10) -171.1565 -DE/DX = 0.0 ! ! D13 D(1,3,9,11) 33.2886 -DE/DX = 0.0 ! ! D14 D(4,3,9,6) 99.6763 -DE/DX = 0.0 ! ! D15 D(4,3,9,10) -5.4541 -DE/DX = 0.0 ! ! D16 D(4,3,9,11) -161.009 -DE/DX = 0.0 ! ! D17 D(7,5,6,9) 0.0059 -DE/DX = 0.0 ! ! D18 D(7,5,6,18) -101.5717 -DE/DX = 0.0 ! ! D19 D(7,5,6,19) 109.8968 -DE/DX = 0.0 ! ! D20 D(17,5,6,9) 101.5782 -DE/DX = 0.0 ! ! D21 D(17,5,6,18) 0.0006 -DE/DX = 0.0 ! ! D22 D(17,5,6,19) -148.5309 -DE/DX = 0.0 ! ! D23 D(20,5,6,9) -109.8873 -DE/DX = 0.0 ! ! D24 D(20,5,6,18) 148.5351 -DE/DX = 0.0 ! ! D25 D(20,5,6,19) 0.0037 -DE/DX = 0.0 ! ! D26 D(6,5,7,1) -57.1004 -DE/DX = 0.0 ! ! D27 D(6,5,7,8) -178.2322 -DE/DX = 0.0 ! ! D28 D(6,5,7,14) 64.5718 -DE/DX = 0.0 ! ! D29 D(17,5,7,1) 174.1668 -DE/DX = 0.0 ! ! D30 D(17,5,7,8) 53.0351 -DE/DX = 0.0 ! ! D31 D(17,5,7,14) -64.161 -DE/DX = 0.0 ! ! D32 D(20,5,7,1) 57.3747 -DE/DX = 0.0 ! ! D33 D(20,5,7,8) -63.7571 -DE/DX = 0.0 ! ! D34 D(20,5,7,14) 179.0469 -DE/DX = 0.0 ! ! D35 D(6,5,20,21) -10.7218 -DE/DX = 0.0 ! ! D36 D(7,5,20,21) -123.794 -DE/DX = 0.0 ! ! D37 D(17,5,20,21) 141.6241 -DE/DX = 0.0 ! ! D38 D(5,6,9,3) 57.0905 -DE/DX = 0.0 ! ! D39 D(5,6,9,10) 178.2226 -DE/DX = 0.0 ! ! D40 D(5,6,9,11) -64.5802 -DE/DX = 0.0 ! ! D41 D(18,6,9,3) -174.1775 -DE/DX = 0.0 ! ! D42 D(18,6,9,10) -53.0454 -DE/DX = 0.0 ! ! D43 D(18,6,9,11) 64.1518 -DE/DX = 0.0 ! ! D44 D(19,6,9,3) -57.3856 -DE/DX = 0.0 ! ! D45 D(19,6,9,10) 63.7464 -DE/DX = 0.0 ! ! D46 D(19,6,9,11) -179.0564 -DE/DX = 0.0 ! ! D47 D(5,6,19,21) 10.7156 -DE/DX = 0.0 ! ! D48 D(9,6,19,21) 123.7899 -DE/DX = 0.0 ! ! D49 D(18,6,19,21) -141.627 -DE/DX = 0.0 ! ! D50 D(1,7,14,11) 31.5303 -DE/DX = 0.0 ! ! D51 D(1,7,14,15) 156.1456 -DE/DX = 0.0 ! ! D52 D(1,7,14,16) -89.2819 -DE/DX = 0.0 ! ! D53 D(5,7,14,11) -69.531 -DE/DX = 0.0 ! ! D54 D(5,7,14,15) 55.0843 -DE/DX = 0.0 ! ! D55 D(5,7,14,16) 169.6567 -DE/DX = 0.0 ! ! D56 D(8,7,14,11) -172.2003 -DE/DX = 0.0 ! ! D57 D(8,7,14,15) -47.585 -DE/DX = 0.0 ! ! D58 D(8,7,14,16) 66.9874 -DE/DX = 0.0 ! ! D59 D(3,9,11,12) 89.261 -DE/DX = 0.0 ! ! D60 D(3,9,11,13) -156.166 -DE/DX = 0.0 ! ! D61 D(3,9,11,14) -31.5502 -DE/DX = 0.0 ! ! D62 D(6,9,11,12) -169.6711 -DE/DX = 0.0 ! ! D63 D(6,9,11,13) -55.0981 -DE/DX = 0.0 ! ! D64 D(6,9,11,14) 69.5176 -DE/DX = 0.0 ! ! D65 D(10,9,11,12) -67.0036 -DE/DX = 0.0 ! ! D66 D(10,9,11,13) 47.5694 -DE/DX = 0.0 ! ! D67 D(10,9,11,14) 172.1851 -DE/DX = 0.0 ! ! D68 D(9,11,14,7) 0.013 -DE/DX = 0.0 ! ! D69 D(9,11,14,15) -124.1646 -DE/DX = 0.0 ! ! D70 D(9,11,14,16) 120.1813 -DE/DX = 0.0 ! ! D71 D(12,11,14,7) -120.1535 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 115.6689 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 0.0148 -DE/DX = 0.0 ! ! D74 D(13,11,14,7) 124.1919 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) 0.0142 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -115.6398 -DE/DX = 0.0 ! ! D77 D(6,19,21,20) -17.2615 -DE/DX = 0.0 ! ! D78 D(6,19,21,22) 102.1828 -DE/DX = 0.0 ! ! D79 D(6,19,21,23) -136.1276 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) 17.2639 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) -102.1808 -DE/DX = 0.0 ! ! 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REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 30 minutes 25.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 21:26:34 2017.