Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10028251/Gau-48149.inp" -scrdir="/home/scan-user-1/run/10028251/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 48150. 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 20-Mar-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3884486.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=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=101,11=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=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 -1.30031 0.72755 0. C -1.30052 3.4409 -0.0007 C -2.91332 1.38439 -1.24702 H -2.58604 0.6697 -1.97772 C -2.91316 2.78368 -1.24709 H -2.58593 3.49821 -1.97802 H -1.455 4.51426 -0.10309 H -1.45475 -0.34584 -0.1018 C -0.2097 2.85535 -0.86544 H -0.27172 3.24109 -1.8998 H 0.76371 3.22082 -0.47319 C -0.20994 1.31279 -0.86545 H -0.27288 0.92713 -1.8998 H 0.76367 0.94697 -0.47403 C -1.69043 1.38054 1.16143 H -2.15194 0.83527 1.97944 C -1.69058 2.78848 1.16109 H -2.15221 3.33409 1.97879 O -4.0401 0.91992 -0.53513 O -4.03999 3.24839 -0.53527 C -4.69469 2.08424 0.03696 H -4.52813 2.08429 1.12211 H -5.74032 2.08426 -0.29531 Add virtual bond connecting atoms C3 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.142 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.1415 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3993 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(5,20) 1.4115 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.086 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4079 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.086 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 98.1062 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 95.2351 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 97.5386 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.5138 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 120.1222 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 120.0037 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 98.1012 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 95.2599 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 97.5416 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.5124 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 120.1246 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 119.9934 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 87.8525 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.8537 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 101.9247 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 131.7484 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 111.574 calculate D2E/DX2 analytically ! ! A18 A(5,3,19) 109.2196 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.8758 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 87.8481 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 101.924 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 131.7452 calculate D2E/DX2 analytically ! ! A23 A(3,5,20) 109.2155 calculate D2E/DX2 analytically ! ! A24 A(6,5,20) 111.571 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 111.094 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.6426 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.8076 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.3431 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.4168 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.2085 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 112.8084 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 111.0913 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 107.6474 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.4143 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 109.2108 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.3405 calculate D2E/DX2 analytically ! ! A37 A(1,15,16) 120.8886 calculate D2E/DX2 analytically ! ! A38 A(1,15,17) 118.0448 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 120.1469 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.0403 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.8903 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 120.1498 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 107.1291 calculate D2E/DX2 analytically ! ! A44 A(5,20,21) 107.1287 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4957 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7139 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0656 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7152 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0671 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -47.2643 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 179.2666 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,19) 64.3376 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 69.4761 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -63.993 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,19) -178.9219 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -169.2819 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 57.2491 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,19) -57.6799 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 68.1334 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -56.4608 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -171.3114 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 169.7072 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 45.113 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -69.7376 calculate D2E/DX2 analytically ! ! D16 D(15,1,12,9) -33.6983 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -158.2924 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 86.8569 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 103.9507 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -65.0884 calculate D2E/DX2 analytically ! ! D21 D(8,1,15,16) -0.0083 calculate D2E/DX2 analytically ! ! D22 D(8,1,15,17) -169.0474 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,16) -155.5225 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,17) 35.4384 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -179.2787 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 47.2518 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,20) -64.3462 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 63.9781 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -69.4914 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,20) 178.9106 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) -57.2591 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) 169.2714 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,20) 57.6734 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 56.5111 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 171.3635 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -68.0879 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -45.0694 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 69.783 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -169.6684 calculate D2E/DX2 analytically ! ! D40 D(17,2,9,10) 158.3593 calculate D2E/DX2 analytically ! ! D41 D(17,2,9,11) -86.7884 calculate D2E/DX2 analytically ! ! D42 D(17,2,9,12) 33.7602 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,15) 65.1016 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,18) -103.9391 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,15) 169.0573 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,18) 0.0165 calculate D2E/DX2 analytically ! ! D47 D(9,2,17,15) -35.4539 calculate D2E/DX2 analytically ! ! D48 D(9,2,17,18) 155.5054 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.004 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 103.5919 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,20) -110.0141 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -103.57 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0179 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,20) 146.4119 calculate D2E/DX2 analytically ! ! D55 D(19,3,5,2) 110.0139 calculate D2E/DX2 analytically ! ! D56 D(19,3,5,6) -146.3981 calculate D2E/DX2 analytically ! ! D57 D(19,3,5,20) -0.0041 calculate D2E/DX2 analytically ! ! D58 D(1,3,19,21) 108.3828 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) -159.1919 calculate D2E/DX2 analytically ! ! D60 D(5,3,19,21) -5.5377 calculate D2E/DX2 analytically ! ! D61 D(2,5,20,21) -108.3991 calculate D2E/DX2 analytically ! ! D62 D(3,5,20,21) 5.5444 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,21) 159.1812 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) -0.0395 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 124.9241 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -119.6961 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -125.008 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0444 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 115.3354 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 119.6091 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -115.4274 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.0476 calculate D2E/DX2 analytically ! ! D73 D(1,15,17,2) -0.0029 calculate D2E/DX2 analytically ! ! D74 D(1,15,17,18) 169.1221 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -169.1263 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0014 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) 8.7638 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) -108.2132 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) 124.6643 calculate D2E/DX2 analytically ! ! D80 D(5,20,21,19) -8.7662 calculate D2E/DX2 analytically ! ! D81 D(5,20,21,22) 108.2099 calculate D2E/DX2 analytically ! ! D82 D(5,20,21,23) -124.6657 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 -1.300310 0.727554 0.000000 2 6 0 -1.300522 3.440903 -0.000704 3 6 0 -2.913317 1.384390 -1.247017 4 1 0 -2.586036 0.669697 -1.977719 5 6 0 -2.913164 2.783675 -1.247085 6 1 0 -2.585927 3.498208 -1.978022 7 1 0 -1.454997 4.514262 -0.103089 8 1 0 -1.454747 -0.345840 -0.101799 9 6 0 -0.209703 2.855354 -0.865441 10 1 0 -0.271719 3.241086 -1.899802 11 1 0 0.763708 3.220822 -0.473193 12 6 0 -0.209940 1.312785 -0.865453 13 1 0 -0.272878 0.927129 -1.899801 14 1 0 0.763667 0.946971 -0.474026 15 6 0 -1.690431 1.380541 1.161433 16 1 0 -2.151936 0.835271 1.979437 17 6 0 -1.690583 2.788479 1.161092 18 1 0 -2.152208 3.334089 1.978790 19 8 0 -4.040104 0.919916 -0.535132 20 8 0 -4.039988 3.248393 -0.535271 21 6 0 -4.694693 2.084239 0.036964 22 1 0 -4.528128 2.084285 1.122114 23 1 0 -5.740319 2.084258 -0.295311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713349 0.000000 3 C 2.142026 2.895453 0.000000 4 H 2.359621 3.638780 1.073231 0.000000 5 C 2.895540 2.141501 1.399285 2.260474 0.000000 6 H 3.638943 2.359097 2.260482 2.828511 1.073271 7 H 3.791268 1.089240 3.637495 4.424270 2.535727 8 H 1.089215 3.791230 2.536266 2.414582 3.637654 9 C 2.542822 1.510140 3.101429 3.414852 2.731207 10 H 3.314376 2.169086 3.294160 3.460372 2.759075 11 H 3.271157 2.129020 4.182320 4.471311 3.782776 12 C 1.510103 2.542842 2.731111 2.701209 3.101061 13 H 2.169030 3.313862 2.758103 2.328743 3.293009 14 H 2.129048 3.271790 3.782732 3.682185 4.182127 15 C 1.388349 2.397433 2.701129 3.340910 3.043817 16 H 2.157554 3.381595 3.360244 3.984337 3.845282 17 C 2.397469 1.388371 3.043934 3.891427 2.700749 18 H 3.381622 2.157585 3.845315 4.789693 3.359803 19 O 2.798185 3.761157 1.411441 2.063487 2.291390 20 O 3.761247 2.797766 2.291392 3.293069 1.411515 21 C 3.655653 3.655455 2.304712 3.241344 2.304743 22 H 3.676774 3.676761 2.951313 3.921957 2.951332 23 H 4.652046 4.651782 3.063903 3.844604 3.063962 6 7 8 9 10 6 H 0.000000 7 H 2.413865 0.000000 8 H 4.424532 4.860102 0.000000 9 C 2.701396 2.209958 3.518654 0.000000 10 H 2.329762 2.499860 4.183110 1.105684 0.000000 11 H 3.682595 2.594728 4.216699 1.111285 1.762876 12 C 3.414557 3.518639 2.209921 1.542569 2.189073 13 H 3.459301 4.182476 2.500015 2.189051 2.313957 14 H 4.471084 4.217301 2.594470 2.177747 2.892719 15 C 3.891350 3.387426 2.152137 2.911331 3.852990 16 H 4.789683 4.284579 2.492517 3.993286 4.936766 17 C 3.340568 2.152204 3.387398 2.510839 3.403983 18 H 3.983894 2.492615 4.284528 3.477379 4.311423 19 O 3.293046 4.448456 2.911011 4.304300 4.631509 20 O 2.063548 2.910564 4.448582 3.864528 4.007724 21 C 3.241353 4.052192 4.052381 4.639406 4.965084 22 H 3.922010 4.104881 4.104771 4.815986 5.346698 23 H 3.844601 4.930097 4.930411 5.613141 5.815344 11 12 13 14 15 11 H 0.000000 12 C 2.177720 0.000000 13 H 2.893225 1.105698 0.000000 14 H 2.273851 1.111281 1.762854 0.000000 15 C 3.475836 2.510918 3.403850 2.980823 0.000000 16 H 4.495245 3.477466 4.311355 3.812178 1.086019 17 C 2.980160 2.911505 3.852736 3.476795 1.407938 18 H 3.811511 3.993469 4.936477 4.496328 2.167409 19 O 5.326783 3.864403 4.006790 4.804236 2.934531 20 O 4.804176 4.304052 4.630478 5.326856 3.447911 21 C 5.598770 4.639236 4.964112 5.598945 3.284085 22 H 5.642716 4.815847 5.345852 5.643070 2.923923 23 H 6.604982 5.612960 5.814314 6.605089 4.361068 16 17 18 19 20 16 H 0.000000 17 C 2.167385 0.000000 18 H 2.498818 1.086010 0.000000 19 O 3.145696 3.448036 3.963860 0.000000 20 O 3.963793 2.934088 3.145085 2.328477 0.000000 21 C 3.434929 3.283945 3.434682 1.453076 1.453047 22 H 2.818036 2.923879 2.817960 2.083360 2.083351 23 H 4.428424 4.360894 4.428109 2.074593 2.074588 21 22 23 21 C 0.000000 22 H 1.097859 0.000000 23 H 1.097151 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 -0.990522 1.356644 0.291255 2 6 0 -0.990310 -1.356705 0.290551 3 6 0 0.622485 0.699808 -0.955762 4 1 0 0.295204 1.414501 -1.686464 5 6 0 0.622332 -0.699477 -0.955830 6 1 0 0.295095 -1.414010 -1.686767 7 1 0 -0.835835 -2.430064 0.188166 8 1 0 -0.836085 2.430038 0.189456 9 6 0 -2.081129 -0.771156 -0.574186 10 1 0 -2.019113 -1.156888 -1.608547 11 1 0 -3.054540 -1.136624 -0.181938 12 6 0 -2.080892 0.771413 -0.574198 13 1 0 -2.017954 1.157069 -1.608546 14 1 0 -3.054499 1.137227 -0.182771 15 6 0 -0.600401 0.703657 1.452688 16 1 0 -0.138896 1.248927 2.270692 17 6 0 -0.600249 -0.704281 1.452347 18 1 0 -0.138624 -1.249891 2.270045 19 8 0 1.749272 1.164282 -0.243877 20 8 0 1.749156 -1.164195 -0.244016 21 6 0 2.403861 -0.000041 0.328219 22 1 0 2.237296 -0.000087 1.413369 23 1 0 3.449487 -0.000060 -0.004056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533945 1.0814943 0.9943446 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6146115298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.502803702 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.78D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.19D-02 3.63D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.30D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 9.61D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.85D-09 5.95D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-12 1.83D-07. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.78D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16433 -19.16432 -10.28707 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18753 -10.18730 -10.18715 -10.16938 Alpha occ. eigenvalues -- -10.16887 -1.08261 -0.99365 -0.83755 -0.75782 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63845 -0.60795 -0.60491 Alpha occ. eigenvalues -- -0.58878 -0.52749 -0.50045 -0.49132 -0.47289 Alpha occ. eigenvalues -- -0.45533 -0.44236 -0.42493 -0.41079 -0.39850 Alpha occ. eigenvalues -- -0.39236 -0.38363 -0.36018 -0.35573 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32293 -0.31906 -0.27366 -0.19922 Alpha occ. eigenvalues -- -0.18734 Alpha virt. eigenvalues -- 0.00513 0.01801 0.07794 0.10055 0.10620 Alpha virt. eigenvalues -- 0.11318 0.12915 0.13646 0.14024 0.14519 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17670 0.18569 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20463 0.24239 0.24286 0.24497 Alpha virt. eigenvalues -- 0.30749 0.31135 0.32557 0.35944 0.43195 Alpha virt. eigenvalues -- 0.46479 0.47445 0.49327 0.50302 0.52212 Alpha virt. eigenvalues -- 0.53455 0.53476 0.56330 0.56647 0.57231 Alpha virt. eigenvalues -- 0.58069 0.60219 0.63130 0.64816 0.65668 Alpha virt. eigenvalues -- 0.68538 0.69456 0.71991 0.73731 0.76395 Alpha virt. eigenvalues -- 0.76608 0.78927 0.80245 0.82114 0.82673 Alpha virt. eigenvalues -- 0.83230 0.83318 0.84295 0.84890 0.86849 Alpha virt. eigenvalues -- 0.86987 0.87583 0.87855 0.89257 0.92220 Alpha virt. eigenvalues -- 0.92836 0.92964 0.95234 0.96915 1.02313 Alpha virt. eigenvalues -- 1.04769 1.06968 1.10423 1.12725 1.13630 Alpha virt. eigenvalues -- 1.17156 1.20904 1.21402 1.23384 1.27710 Alpha virt. eigenvalues -- 1.30262 1.35076 1.37201 1.37803 1.40942 Alpha virt. eigenvalues -- 1.41763 1.44792 1.47903 1.55660 1.60167 Alpha virt. eigenvalues -- 1.60215 1.61101 1.65219 1.67926 1.69251 Alpha virt. eigenvalues -- 1.70467 1.71422 1.76483 1.81354 1.84069 Alpha virt. eigenvalues -- 1.84409 1.87430 1.89662 1.91119 1.91388 Alpha virt. eigenvalues -- 1.91685 1.93297 1.93759 1.95458 1.97500 Alpha virt. eigenvalues -- 1.98479 2.01524 2.02020 2.02235 2.04664 Alpha virt. eigenvalues -- 2.06395 2.08326 2.09823 2.15825 2.18577 Alpha virt. eigenvalues -- 2.19186 2.24728 2.25164 2.26398 2.28998 Alpha virt. eigenvalues -- 2.30833 2.32406 2.33482 2.36012 2.38979 Alpha virt. eigenvalues -- 2.39851 2.41650 2.41965 2.45532 2.45812 Alpha virt. eigenvalues -- 2.46407 2.47996 2.48736 2.51259 2.53066 Alpha virt. eigenvalues -- 2.55608 2.56896 2.57182 2.58732 2.59179 Alpha virt. eigenvalues -- 2.61367 2.62282 2.64055 2.69672 2.73211 Alpha virt. eigenvalues -- 2.73552 2.75779 2.76209 2.77374 2.77861 Alpha virt. eigenvalues -- 2.79961 2.84721 2.86186 2.89294 2.92136 Alpha virt. eigenvalues -- 2.96393 2.97691 3.06253 3.09971 3.11281 Alpha virt. eigenvalues -- 3.21657 3.25731 3.25763 3.28151 3.29238 Alpha virt. eigenvalues -- 3.32459 3.34407 3.38648 3.39552 3.47323 Alpha virt. eigenvalues -- 3.52775 3.68837 3.76760 4.06929 4.22728 Alpha virt. eigenvalues -- 4.26001 4.38128 4.42795 4.53427 4.54764 Alpha virt. eigenvalues -- 4.60416 4.70814 4.82272 5.07905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004314 -0.024668 0.160573 -0.033440 -0.014106 0.002187 2 C -0.024668 5.004496 -0.014119 0.002186 0.160635 -0.033483 3 C 0.160573 -0.014119 4.871797 0.380606 0.469745 -0.040075 4 H -0.033440 0.002186 0.380606 0.592148 -0.040087 -0.001583 5 C -0.014106 0.160635 0.469745 -0.040087 4.871890 0.380603 6 H 0.002187 -0.033483 -0.040075 -0.001583 0.380603 0.592180 7 H 0.000252 0.372719 0.001734 -0.000063 -0.014297 -0.001185 8 H 0.372730 0.000252 -0.014276 -0.001180 0.001731 -0.000063 9 C -0.040435 0.365480 -0.012417 0.000167 -0.024630 -0.003409 10 H 0.002132 -0.038652 0.000668 -0.000560 -0.006915 0.008096 11 H 0.002216 -0.033606 0.000512 0.000024 0.002818 -0.000322 12 C 0.365540 -0.040411 -0.024592 -0.003419 -0.012415 0.000165 13 H -0.038676 0.002124 -0.006938 0.008108 0.000668 -0.000562 14 H -0.033607 0.002226 0.002817 -0.000322 0.000513 0.000024 15 C 0.521522 -0.044826 -0.021816 0.000161 -0.035840 0.001376 16 H -0.048433 0.005782 0.000473 -0.000177 0.000555 0.000013 17 C -0.044821 0.521429 -0.035854 0.001376 -0.021859 0.000163 18 H 0.005780 -0.048434 0.000555 0.000013 0.000473 -0.000177 19 O -0.032848 -0.000131 0.222201 -0.033632 -0.036902 0.002067 20 O -0.000130 -0.032872 -0.036897 0.002068 0.222185 -0.033630 21 C 0.000281 0.000280 -0.051619 0.005374 -0.051619 0.005374 22 H 0.001388 0.001389 0.003622 -0.000342 0.003622 -0.000342 23 H -0.000129 -0.000129 0.003990 0.000056 0.003991 0.000056 7 8 9 10 11 12 1 C 0.000252 0.372730 -0.040435 0.002132 0.002216 0.365540 2 C 0.372719 0.000252 0.365480 -0.038652 -0.033606 -0.040411 3 C 0.001734 -0.014276 -0.012417 0.000668 0.000512 -0.024592 4 H -0.000063 -0.001180 0.000167 -0.000560 0.000024 -0.003419 5 C -0.014297 0.001731 -0.024630 -0.006915 0.002818 -0.012415 6 H -0.001185 -0.000063 -0.003409 0.008096 -0.000322 0.000165 7 H 0.638529 -0.000004 -0.049668 -0.001876 -0.001196 0.005548 8 H -0.000004 0.638520 0.005548 -0.000183 -0.000125 -0.049677 9 C -0.049668 0.005548 4.977446 0.366958 0.372293 0.338320 10 H -0.001876 -0.000183 0.366958 0.662813 -0.042981 -0.030954 11 H -0.001196 -0.000125 0.372293 -0.042981 0.644001 -0.035483 12 C 0.005548 -0.049677 0.338320 -0.030954 -0.035483 4.977404 13 H -0.000183 -0.001869 -0.030953 -0.013834 0.005079 0.366955 14 H -0.000125 -0.001201 -0.035480 0.005075 -0.012782 0.372285 15 C 0.006851 -0.035721 -0.027810 0.000784 0.002393 -0.029311 16 H -0.000147 -0.007882 -0.000072 0.000016 0.000005 0.004988 17 C -0.035718 0.006852 -0.029303 0.004205 -0.006446 -0.027827 18 H -0.007879 -0.000147 0.004986 -0.000184 -0.000014 -0.000071 19 O -0.000021 0.001618 0.000272 -0.000006 -0.000001 0.000797 20 O 0.001619 -0.000021 0.000801 0.000192 -0.000044 0.000272 21 C -0.000111 -0.000111 -0.000023 -0.000011 0.000001 -0.000023 22 H -0.000002 -0.000002 -0.000039 -0.000003 0.000002 -0.000039 23 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 13 14 15 16 17 18 1 C -0.038676 -0.033607 0.521522 -0.048433 -0.044821 0.005780 2 C 0.002124 0.002226 -0.044826 0.005782 0.521429 -0.048434 3 C -0.006938 0.002817 -0.021816 0.000473 -0.035854 0.000555 4 H 0.008108 -0.000322 0.000161 -0.000177 0.001376 0.000013 5 C 0.000668 0.000513 -0.035840 0.000555 -0.021859 0.000473 6 H -0.000562 0.000024 0.001376 0.000013 0.000163 -0.000177 7 H -0.000183 -0.000125 0.006851 -0.000147 -0.035718 -0.007879 8 H -0.001869 -0.001201 -0.035721 -0.007882 0.006852 -0.000147 9 C -0.030953 -0.035480 -0.027810 -0.000072 -0.029303 0.004986 10 H -0.013834 0.005075 0.000784 0.000016 0.004205 -0.000184 11 H 0.005079 -0.012782 0.002393 0.000005 -0.006446 -0.000014 12 C 0.366955 0.372285 -0.029311 0.004988 -0.027827 -0.000071 13 H 0.662877 -0.042995 0.004202 -0.000184 0.000785 0.000016 14 H -0.042995 0.644041 -0.006434 -0.000014 0.002387 0.000005 15 C 0.004202 -0.006434 4.837319 0.378919 0.551369 -0.048861 16 H -0.000184 -0.000014 0.378919 0.644223 -0.048872 -0.007766 17 C 0.000785 0.002387 0.551369 -0.048872 4.837477 0.378924 18 H 0.000016 0.000005 -0.048861 -0.007766 0.378924 0.644201 19 O 0.000193 -0.000044 0.003015 0.000169 0.002978 -0.000045 20 O -0.000006 -0.000001 0.002971 -0.000045 0.003019 0.000170 21 C -0.000011 0.000001 -0.000290 -0.000266 -0.000291 -0.000266 22 H -0.000003 0.000002 -0.000761 0.001079 -0.000765 0.001078 23 H 0.000000 0.000000 0.000448 -0.000004 0.000448 -0.000004 19 20 21 22 23 1 C -0.032848 -0.000130 0.000281 0.001388 -0.000129 2 C -0.000131 -0.032872 0.000280 0.001389 -0.000129 3 C 0.222201 -0.036897 -0.051619 0.003622 0.003990 4 H -0.033632 0.002068 0.005374 -0.000342 0.000056 5 C -0.036902 0.222185 -0.051619 0.003622 0.003991 6 H 0.002067 -0.033630 0.005374 -0.000342 0.000056 7 H -0.000021 0.001619 -0.000111 -0.000002 0.000001 8 H 0.001618 -0.000021 -0.000111 -0.000002 0.000001 9 C 0.000272 0.000801 -0.000023 -0.000039 0.000005 10 H -0.000006 0.000192 -0.000011 -0.000003 0.000000 11 H -0.000001 -0.000044 0.000001 0.000002 0.000000 12 C 0.000797 0.000272 -0.000023 -0.000039 0.000005 13 H 0.000193 -0.000006 -0.000011 -0.000003 0.000000 14 H -0.000044 -0.000001 0.000001 0.000002 0.000000 15 C 0.003015 0.002971 -0.000290 -0.000761 0.000448 16 H 0.000169 -0.000045 -0.000266 0.001079 -0.000004 17 C 0.002978 0.003019 -0.000291 -0.000765 0.000448 18 H -0.000045 0.000170 -0.000266 0.001078 -0.000004 19 O 8.254172 -0.040790 0.249476 -0.044563 -0.037257 20 O -0.040790 8.254206 0.249499 -0.044568 -0.037260 21 C 0.249476 0.249499 4.552310 0.372100 0.366019 22 H -0.044563 -0.044568 0.372100 0.656622 -0.061513 23 H -0.037257 -0.037260 0.366019 -0.061513 0.652104 Mulliken charges: 1 1 C -0.127623 2 C -0.127668 3 C 0.139310 4 H 0.122516 5 C 0.139241 6 H 0.122527 7 H 0.085222 8 H 0.085209 9 C -0.178038 10 H 0.085220 11 H 0.103654 12 C -0.178056 13 H 0.085208 14 H 0.103629 15 C -0.059659 16 H 0.077638 17 C -0.059656 18 H 0.077645 19 O -0.510719 20 O -0.510738 21 C 0.303926 22 H 0.112040 23 H 0.109170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042414 2 C -0.042445 3 C 0.261826 5 C 0.261768 9 C 0.010837 12 C 0.010781 15 C 0.017979 17 C 0.017989 19 O -0.510719 20 O -0.510738 21 C 0.525135 APT charges: 1 1 C -0.464449 2 C -0.464390 3 C -0.315521 4 H 0.451524 5 C -0.315583 6 H 0.451509 7 H 0.438688 8 H 0.438711 9 C -0.885235 10 H 0.373809 11 H 0.536295 12 C -0.885090 13 H 0.373550 14 H 0.536393 15 C -0.465521 16 H 0.459118 17 C -0.465552 18 H 0.459112 19 O -0.341188 20 O -0.341288 21 C -0.458016 22 H 0.270520 23 H 0.612603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025738 2 C -0.025702 3 C 0.136003 5 C 0.135926 9 C 0.024870 12 C 0.024853 15 C -0.006403 17 C -0.006439 19 O -0.341188 20 O -0.341288 21 C 0.425107 Electronic spatial extent (au): = 1410.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4530 Y= 0.0000 Z= -0.6671 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5653 YY= -66.3130 ZZ= -62.8126 XY= -0.0004 XZ= 3.8586 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0017 YY= -1.7494 ZZ= 1.7510 XY= -0.0004 XZ= 3.8586 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3064 YYY= 0.0014 ZZZ= -3.1587 XYY= -4.4021 XXY= -0.0003 XXZ= 2.2314 XZZ= 9.7436 YZZ= 0.0002 YYZ= -2.9896 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5007 YYYY= -455.7445 ZZZZ= -374.9621 XXXY= -0.0043 XXXZ= 9.6089 YYYX= -0.0023 YYYZ= 0.0021 ZZZX= 10.4954 ZZZY= 0.0039 XXYY= -266.5130 XXZZ= -239.5218 YYZZ= -133.5019 XXYZ= -0.0005 YYXZ= 2.6775 ZZXY= 0.0022 N-N= 6.586146115298D+02 E-N=-2.482341633097D+03 KE= 4.958069230207D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.675 0.006 175.855 -16.430 -0.011 167.664 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 -0.010735097 0.001158302 -0.018209417 2 6 -0.010726942 -0.001166482 -0.018208357 3 6 -0.004606738 -0.014967845 0.019979231 4 1 -0.000028615 0.004239723 -0.011466852 5 6 -0.004600493 0.015008940 0.019946780 6 1 -0.000048436 -0.004265643 -0.011460269 7 1 0.001753471 -0.000289753 0.003669293 8 1 0.001750608 0.000275870 0.003659598 9 6 0.014232801 0.008983290 -0.000325147 10 1 -0.000670233 0.000042311 0.005427400 11 1 -0.006176246 -0.002657588 -0.003903193 12 6 0.014238116 -0.008984220 -0.000354036 13 1 -0.000661349 -0.000045954 0.005433220 14 1 -0.006172784 0.002665150 -0.003895867 15 6 0.004679376 0.015158815 0.013862604 16 1 -0.001195968 -0.000123273 -0.000528341 17 6 0.004697359 -0.015145981 0.013870226 18 1 -0.001198569 0.000121693 -0.000524728 19 8 -0.003886693 0.018069962 -0.000488867 20 8 -0.003875881 -0.018074073 -0.000498256 21 6 0.022388713 -0.000002968 -0.021003081 22 1 -0.008361326 -0.000001369 -0.002543729 23 1 -0.000795074 0.000001094 0.007561786 ------------------------------------------------------------------- Cartesian Forces: Max 0.022388713 RMS 0.009259713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015155817 RMS 0.003565195 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04151 0.00021 0.00189 0.00242 0.00407 Eigenvalues --- 0.01337 0.01400 0.01494 0.01571 0.02274 Eigenvalues --- 0.02364 0.02511 0.02868 0.03305 0.03471 Eigenvalues --- 0.03553 0.03984 0.04272 0.04618 0.05130 Eigenvalues --- 0.05138 0.05480 0.07110 0.07204 0.07367 Eigenvalues --- 0.07576 0.07775 0.08408 0.09210 0.09437 Eigenvalues --- 0.09545 0.10027 0.10478 0.10880 0.11689 Eigenvalues --- 0.11740 0.12639 0.14490 0.18559 0.19083 Eigenvalues --- 0.23532 0.25292 0.25726 0.26071 0.28467 Eigenvalues --- 0.29689 0.29919 0.30246 0.31297 0.31681 Eigenvalues --- 0.32050 0.32542 0.33699 0.35080 0.35087 Eigenvalues --- 0.35790 0.35867 0.37342 0.38571 0.38935 Eigenvalues --- 0.41351 0.41594 0.43710 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.55284 0.55272 -0.18526 0.18519 0.14126 D59 R10 D47 D24 D48 1 -0.14118 -0.13192 0.12199 -0.12195 0.12061 RFO step: Lambda0=4.028253683D-03 Lambda=-1.19944413D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.03930439 RMS(Int)= 0.00050289 Iteration 2 RMS(Cart)= 0.00049793 RMS(Int)= 0.00016656 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04784 0.00096 0.00000 0.18226 0.18239 4.23023 R2 2.05832 -0.00086 0.00000 -0.00167 -0.00167 2.05665 R3 2.85368 0.00341 0.00000 0.00529 0.00524 2.85893 R4 2.62360 0.01174 0.00000 -0.00424 -0.00438 2.61922 R5 4.04685 0.00097 0.00000 0.18243 0.18256 4.22941 R6 2.05837 -0.00088 0.00000 -0.00170 -0.00170 2.05666 R7 2.85375 0.00340 0.00000 0.00525 0.00520 2.85895 R8 2.62364 0.01173 0.00000 -0.00426 -0.00440 2.61924 R9 2.02811 0.00498 0.00000 0.00834 0.00834 2.03645 R10 2.64427 0.00242 0.00000 -0.02234 -0.02217 2.62209 R11 2.66724 -0.00870 0.00000 -0.03092 -0.03101 2.63623 R12 2.02819 0.00495 0.00000 0.00829 0.00829 2.03648 R13 2.66738 -0.00871 0.00000 -0.03099 -0.03107 2.63630 R14 2.08944 -0.00503 0.00000 -0.01143 -0.01143 2.07801 R15 2.10002 -0.00766 0.00000 -0.01891 -0.01891 2.08112 R16 2.91503 0.00313 0.00000 0.01817 0.01804 2.93308 R17 2.08947 -0.00503 0.00000 -0.01144 -0.01144 2.07802 R18 2.10002 -0.00766 0.00000 -0.01890 -0.01890 2.08112 R19 2.05228 0.00017 0.00000 0.00087 0.00087 2.05315 R20 2.66062 -0.01173 0.00000 0.00194 0.00164 2.66226 R21 2.05226 0.00018 0.00000 0.00088 0.00088 2.05314 R22 2.74591 -0.01516 0.00000 -0.04339 -0.04318 2.70273 R23 2.74586 -0.01515 0.00000 -0.04336 -0.04316 2.70270 R24 2.07465 -0.00378 0.00000 -0.00157 -0.00157 2.07308 R25 2.07331 -0.00153 0.00000 0.00263 0.00263 2.07594 A1 1.71228 0.00002 0.00000 0.00373 0.00392 1.71619 A2 1.66217 0.00107 0.00000 -0.01194 -0.01211 1.65006 A3 1.70237 0.00247 0.00000 0.00324 0.00325 1.70562 A4 2.01610 -0.00077 0.00000 0.00434 0.00433 2.02043 A5 2.09653 -0.00072 0.00000 -0.00768 -0.00782 2.08871 A6 2.09446 0.00000 0.00000 0.00537 0.00553 2.09999 A7 1.71219 0.00002 0.00000 0.00371 0.00390 1.71609 A8 1.66260 0.00107 0.00000 -0.01199 -0.01215 1.65044 A9 1.70242 0.00247 0.00000 0.00326 0.00327 1.70569 A10 2.01607 -0.00077 0.00000 0.00435 0.00434 2.02041 A11 2.09657 -0.00072 0.00000 -0.00769 -0.00783 2.08874 A12 2.09428 0.00000 0.00000 0.00539 0.00555 2.09983 A13 1.53332 0.00215 0.00000 0.00118 0.00028 1.53360 A14 1.88240 -0.00063 0.00000 -0.00886 -0.00864 1.87376 A15 1.77892 0.00561 0.00000 0.01745 0.01735 1.79627 A16 2.29944 -0.00325 0.00000 -0.04017 -0.04026 2.25918 A17 1.94733 0.00317 0.00000 0.04046 0.04059 1.98792 A18 1.90624 -0.00309 0.00000 -0.00155 -0.00163 1.90461 A19 1.88279 -0.00065 0.00000 -0.00895 -0.00874 1.87405 A20 1.53324 0.00217 0.00000 0.00128 0.00038 1.53362 A21 1.77891 0.00562 0.00000 0.01742 0.01733 1.79624 A22 2.29939 -0.00325 0.00000 -0.04018 -0.04027 2.25912 A23 1.90617 -0.00309 0.00000 -0.00153 -0.00161 1.90456 A24 1.94728 0.00317 0.00000 0.04046 0.04059 1.98787 A25 1.93896 -0.00145 0.00000 -0.00822 -0.00815 1.93081 A26 1.87872 0.00161 0.00000 0.00265 0.00271 1.88143 A27 1.96886 -0.00146 0.00000 -0.00023 -0.00043 1.96843 A28 1.83858 -0.00054 0.00000 -0.00067 -0.00070 1.83788 A29 1.92714 0.00169 0.00000 0.00948 0.00947 1.93661 A30 1.90605 0.00024 0.00000 -0.00321 -0.00308 1.90297 A31 1.96888 -0.00147 0.00000 -0.00027 -0.00047 1.96841 A32 1.93891 -0.00144 0.00000 -0.00822 -0.00815 1.93076 A33 1.87880 0.00162 0.00000 0.00268 0.00273 1.88153 A34 1.92709 0.00169 0.00000 0.00951 0.00951 1.93660 A35 1.90609 0.00024 0.00000 -0.00323 -0.00309 1.90299 A36 1.83854 -0.00055 0.00000 -0.00067 -0.00070 1.83784 A37 2.10990 -0.00013 0.00000 -0.00769 -0.00777 2.10214 A38 2.06027 -0.00026 0.00000 0.00496 0.00481 2.06508 A39 2.09696 0.00014 0.00000 -0.00185 -0.00196 2.09499 A40 2.06019 -0.00027 0.00000 0.00496 0.00481 2.06500 A41 2.10993 -0.00013 0.00000 -0.00768 -0.00775 2.10218 A42 2.09701 0.00014 0.00000 -0.00187 -0.00199 2.09502 A43 1.86976 0.00139 0.00000 -0.00244 -0.00244 1.86731 A44 1.86975 0.00140 0.00000 -0.00243 -0.00243 1.86732 A45 1.85870 0.00329 0.00000 0.01158 0.01149 1.87019 A46 1.89742 0.00174 0.00000 0.01568 0.01537 1.91279 A47 1.88610 0.00086 0.00000 0.01926 0.01887 1.90497 A48 1.89744 0.00174 0.00000 0.01568 0.01538 1.91281 A49 1.88613 0.00086 0.00000 0.01925 0.01885 1.90498 A50 2.03079 -0.00760 0.00000 -0.07479 -0.07471 1.95608 D1 -0.82492 -0.00355 0.00000 -0.05519 -0.05524 -0.88015 D2 3.12879 -0.00075 0.00000 -0.01001 -0.00999 3.11880 D3 1.12290 0.00040 0.00000 -0.01279 -0.01265 1.11026 D4 1.21259 -0.00411 0.00000 -0.05255 -0.05262 1.15996 D5 -1.11689 -0.00131 0.00000 -0.00737 -0.00738 -1.12427 D6 -3.12278 -0.00016 0.00000 -0.01015 -0.01003 -3.13281 D7 -2.95453 -0.00342 0.00000 -0.04894 -0.04889 -3.00342 D8 0.99919 -0.00063 0.00000 -0.00376 -0.00365 0.99554 D9 -1.00670 0.00053 0.00000 -0.00654 -0.00630 -1.01301 D10 1.18915 0.00058 0.00000 0.01585 0.01565 1.20481 D11 -0.98543 0.00058 0.00000 0.00984 0.00976 -0.97566 D12 -2.98995 0.00107 0.00000 0.01346 0.01335 -2.97660 D13 2.96195 0.00100 0.00000 0.01483 0.01472 2.97667 D14 0.78737 0.00100 0.00000 0.00883 0.00883 0.79620 D15 -1.21715 0.00149 0.00000 0.01244 0.01241 -1.20474 D16 -0.58815 -0.00297 0.00000 0.01816 0.01808 -0.57006 D17 -2.76272 -0.00298 0.00000 0.01216 0.01219 -2.75053 D18 1.51594 -0.00249 0.00000 0.01577 0.01578 1.53172 D19 1.81428 -0.00074 0.00000 -0.03379 -0.03364 1.78064 D20 -1.13601 0.00073 0.00000 -0.00663 -0.00643 -1.14244 D21 -0.00014 -0.00212 0.00000 -0.03812 -0.03812 -0.03826 D22 -2.95043 -0.00065 0.00000 -0.01096 -0.01091 -2.96134 D23 -2.71438 0.00204 0.00000 -0.04460 -0.04461 -2.75899 D24 0.61852 0.00351 0.00000 -0.01744 -0.01740 0.60112 D25 -3.12900 0.00076 0.00000 0.01010 0.01009 -3.11892 D26 0.82470 0.00355 0.00000 0.05528 0.05533 0.88003 D27 -1.12305 -0.00040 0.00000 0.01287 0.01272 -1.11033 D28 1.11663 0.00132 0.00000 0.00746 0.00747 1.12410 D29 -1.21285 0.00411 0.00000 0.05264 0.05272 -1.16014 D30 3.12258 0.00016 0.00000 0.01022 0.01011 3.13268 D31 -0.99936 0.00063 0.00000 0.00384 0.00373 -0.99563 D32 2.95434 0.00342 0.00000 0.04902 0.04898 3.00332 D33 1.00659 -0.00052 0.00000 0.00660 0.00637 1.01296 D34 0.98631 -0.00058 0.00000 -0.00993 -0.00985 0.97646 D35 2.99086 -0.00107 0.00000 -0.01355 -0.01344 2.97742 D36 -1.18836 -0.00058 0.00000 -0.01592 -0.01572 -1.20408 D37 -0.78661 -0.00100 0.00000 -0.00887 -0.00887 -0.79548 D38 1.21794 -0.00149 0.00000 -0.01250 -0.01247 1.20548 D39 -2.96127 -0.00100 0.00000 -0.01486 -0.01474 -2.97601 D40 2.76389 0.00298 0.00000 -0.01224 -0.01228 2.75161 D41 -1.51474 0.00249 0.00000 -0.01587 -0.01587 -1.53062 D42 0.58923 0.00297 0.00000 -0.01823 -0.01815 0.57108 D43 1.13624 -0.00073 0.00000 0.00660 0.00640 1.14264 D44 -1.81408 0.00074 0.00000 0.03380 0.03364 -1.78044 D45 2.95061 0.00065 0.00000 0.01092 0.01087 2.96148 D46 0.00029 0.00212 0.00000 0.03812 0.03811 0.03840 D47 -0.61879 -0.00351 0.00000 0.01745 0.01741 -0.60137 D48 2.71408 -0.00204 0.00000 0.04464 0.04466 2.75874 D49 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D50 1.80802 0.00071 0.00000 -0.02911 -0.02875 1.77927 D51 -1.92011 -0.00474 0.00000 -0.01514 -0.01508 -1.93519 D52 -1.80764 -0.00071 0.00000 0.02903 0.02867 -1.77897 D53 0.00031 0.00000 0.00000 -0.00003 -0.00003 0.00028 D54 2.55537 -0.00545 0.00000 0.01393 0.01364 2.56901 D55 1.92011 0.00474 0.00000 0.01511 0.01504 1.93515 D56 -2.55513 0.00546 0.00000 -0.01395 -0.01366 -2.56879 D57 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D58 1.89164 0.00057 0.00000 0.01045 0.01053 1.90217 D59 -2.77842 0.00593 0.00000 0.02804 0.02815 -2.75028 D60 -0.09665 -0.00019 0.00000 0.01274 0.01265 -0.08400 D61 -1.89192 -0.00056 0.00000 -0.01036 -0.01044 -1.90236 D62 0.09677 0.00019 0.00000 -0.01276 -0.01267 0.08410 D63 2.77824 -0.00594 0.00000 -0.02805 -0.02815 2.75009 D64 -0.00069 0.00000 0.00000 0.00004 0.00004 -0.00064 D65 2.18034 -0.00169 0.00000 -0.00363 -0.00370 2.17664 D66 -2.08909 -0.00126 0.00000 -0.00095 -0.00099 -2.09008 D67 -2.18180 0.00169 0.00000 0.00371 0.00378 -2.17802 D68 -0.00078 0.00000 0.00000 0.00004 0.00004 -0.00073 D69 2.01298 0.00043 0.00000 0.00272 0.00275 2.01574 D70 2.08757 0.00126 0.00000 0.00105 0.00108 2.08866 D71 -2.01459 -0.00043 0.00000 -0.00262 -0.00266 -2.01724 D72 -0.00083 0.00000 0.00000 0.00005 0.00005 -0.00078 D73 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D74 2.95174 -0.00148 0.00000 -0.02765 -0.02778 2.92395 D75 -2.95181 0.00149 0.00000 0.02763 0.02776 -2.92405 D76 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D77 0.15296 0.00081 0.00000 -0.01899 -0.01899 0.13397 D78 -1.88868 -0.00386 0.00000 -0.05139 -0.05161 -1.94029 D79 2.17580 0.00390 0.00000 0.01858 0.01886 2.19467 D80 -0.15300 -0.00081 0.00000 0.01899 0.01899 -0.13401 D81 1.88862 0.00385 0.00000 0.05140 0.05162 1.94024 D82 -2.17583 -0.00390 0.00000 -0.01859 -0.01887 -2.19469 Item Value Threshold Converged? Maximum Force 0.015156 0.000450 NO RMS Force 0.003565 0.000300 NO Maximum Displacement 0.191245 0.001800 NO RMS Displacement 0.039254 0.001200 NO Predicted change in Energy=-4.136010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259026 0.722335 0.033143 2 6 0 -1.259233 3.446124 0.032493 3 6 0 -2.963476 1.390251 -1.255192 4 1 0 -2.609802 0.705529 -2.008445 5 6 0 -2.963346 2.777802 -1.255321 6 1 0 -2.609733 3.462277 -2.008848 7 1 0 -1.410370 4.520656 -0.051305 8 1 0 -1.410099 -0.352243 -0.050102 9 6 0 -0.192354 2.860135 -0.865968 10 1 0 -0.287964 3.253510 -1.888373 11 1 0 0.784790 3.219123 -0.506613 12 6 0 -0.192566 1.308018 -0.865989 13 1 0 -0.289033 0.914704 -1.888345 14 1 0 0.784750 0.948728 -0.507406 15 6 0 -1.634101 1.380092 1.194072 16 1 0 -2.109544 0.836420 2.005747 17 6 0 -1.634247 2.788899 1.193757 18 1 0 -2.109832 3.332861 2.005148 19 8 0 -4.080740 0.933333 -0.555860 20 8 0 -4.080618 3.234998 -0.556107 21 6 0 -4.732966 2.084268 -0.012269 22 1 0 -4.629330 2.084367 1.079853 23 1 0 -5.785425 2.084284 -0.327106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723790 0.000000 3 C 2.238541 2.964657 0.000000 4 H 2.448052 3.674279 1.077645 0.000000 5 C 2.964759 2.238106 1.387551 2.233048 0.000000 6 H 3.674428 2.447689 2.233030 2.756749 1.077660 7 H 3.802273 1.088340 3.696068 4.452441 2.626582 8 H 1.088333 3.802259 2.627071 2.528492 3.696256 9 C 2.552720 1.512894 3.160881 3.433895 2.799424 10 H 3.322956 2.161062 3.321297 3.449283 2.790112 11 H 3.271464 2.126075 4.237292 4.482957 3.847578 12 C 1.512878 2.552753 2.799318 2.740662 3.160549 13 H 2.161020 3.322498 2.789206 2.333270 3.320212 14 H 2.126139 3.272055 3.847509 3.719576 4.237112 15 C 1.386031 2.399642 2.786797 3.415134 3.117694 16 H 2.151177 3.380432 3.416087 4.047360 3.890052 17 C 2.399688 1.386043 3.117758 3.942871 2.786505 18 H 3.380462 2.151212 3.890021 4.823046 3.415733 19 O 2.890244 3.823765 1.395033 2.079797 2.267130 20 O 3.823882 2.889851 2.267117 3.266619 1.395071 21 C 3.731646 3.731417 2.271038 3.223890 2.271062 22 H 3.782814 3.782711 2.951153 3.939197 2.951168 23 H 4.740567 4.740288 3.050644 3.848695 3.050685 6 7 8 9 10 6 H 0.000000 7 H 2.527966 0.000000 8 H 4.452681 4.872899 0.000000 9 C 2.740889 2.214627 3.530993 0.000000 10 H 2.334247 2.498055 4.199986 1.099635 0.000000 11 H 3.720030 2.592300 4.216705 1.101280 1.749641 12 C 3.433608 3.530978 2.214616 1.552117 2.199843 13 H 3.448232 4.199405 2.498216 2.199841 2.338806 14 H 4.482720 4.217256 2.592107 2.176413 2.893062 15 C 3.942848 3.385877 2.144558 2.917693 3.850098 16 H 4.823099 4.277137 2.475612 4.002223 4.932003 17 C 3.414921 2.144593 3.385882 2.515273 3.395271 18 H 4.047074 2.475702 4.277109 3.484752 4.299419 19 O 3.266587 4.500481 3.006795 4.350664 4.641547 20 O 2.079811 3.006321 4.500667 3.918563 4.019888 21 C 3.223872 4.120334 4.120614 4.684862 4.964367 22 H 3.939224 4.192461 4.192530 4.906607 5.387460 23 H 3.848654 5.015285 5.015662 5.672280 5.833243 11 12 13 14 15 11 H 0.000000 12 C 2.176396 0.000000 13 H 2.893549 1.099642 0.000000 14 H 2.270396 1.101280 1.749617 0.000000 15 C 3.482155 2.515367 3.395157 2.988636 0.000000 16 H 4.512915 3.484835 4.299342 3.834774 1.086481 17 C 2.987991 2.917877 3.849877 3.483063 1.408808 18 H 3.834151 4.002415 4.931742 4.513936 2.167365 19 O 5.375932 3.918477 4.019068 4.865755 3.041035 20 O 4.865686 4.350429 4.640554 5.375984 3.534013 21 C 5.654901 4.684724 4.963475 5.655069 3.399130 22 H 5.754759 4.906516 5.386696 5.755114 3.079033 23 H 6.669918 5.672130 5.832299 6.670022 4.476981 16 17 18 19 20 16 H 0.000000 17 C 2.167351 0.000000 18 H 2.496441 1.086476 0.000000 19 O 3.233703 3.534064 4.025043 0.000000 20 O 4.025097 3.040684 3.233203 2.301664 0.000000 21 C 3.537210 3.398980 3.536918 1.430224 1.430209 22 H 2.960401 3.078939 2.960199 2.073978 2.073983 23 H 4.528959 4.476805 4.528613 2.069533 2.069529 21 22 23 21 C 0.000000 22 H 1.097028 0.000000 23 H 1.098541 1.821013 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042043 1.361868 0.294202 2 6 0 -1.041801 -1.361922 0.293635 3 6 0 0.698637 0.693927 -0.944732 4 1 0 0.366694 1.378625 -1.707832 5 6 0 0.698519 -0.693625 -0.944825 6 1 0 0.366654 -1.378124 -1.708158 7 1 0 -0.888318 -2.436455 0.214235 8 1 0 -0.888652 2.436443 0.215291 9 6 0 -2.082494 -0.775965 -0.635053 10 1 0 -1.957616 -1.169368 -1.654286 11 1 0 -3.069534 -1.134950 -0.303842 12 6 0 -2.082290 0.776152 -0.635111 13 1 0 -1.956563 1.169437 -1.654293 14 1 0 -3.069485 1.135445 -0.304698 15 6 0 -0.700393 0.704146 1.465423 16 1 0 -0.248413 1.247844 2.290376 17 6 0 -0.700230 -0.704662 1.465152 18 1 0 -0.248094 -1.248598 2.289856 19 8 0 1.795395 1.150871 -0.213676 20 8 0 1.795294 -1.150793 -0.213862 21 6 0 2.431779 -0.000044 0.348418 22 1 0 2.296883 -0.000112 1.437121 23 1 0 3.492830 -0.000062 0.063877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383536 1.0404527 0.9659825 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9676277976 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.77D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000013 0.013835 -0.000002 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=329172976. 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) = -500.506942132 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.004444609 0.000575228 -0.006689332 2 6 -0.004440368 -0.000578348 -0.006686237 3 6 -0.000589101 -0.006650659 0.006694939 4 1 0.000002088 0.002544994 -0.004462319 5 6 -0.000587442 0.006664008 0.006678235 6 1 -0.000003283 -0.002554885 -0.004461566 7 1 0.000921612 0.000050292 0.001939693 8 1 0.000920873 -0.000053302 0.001934695 9 6 0.004662730 0.002832729 0.000148863 10 1 -0.000394025 -0.000006285 0.001475572 11 1 -0.001569505 -0.000623516 -0.001120410 12 6 0.004664301 -0.002832292 0.000141052 13 1 -0.000389361 0.000004289 0.001477421 14 1 -0.001568964 0.000626798 -0.001116311 15 6 0.002813309 0.004591073 0.004884471 16 1 -0.000813090 0.000015291 -0.000394124 17 6 0.002819855 -0.004588629 0.004887091 18 1 -0.000814238 -0.000016219 -0.000393212 19 8 -0.001758568 0.004350362 -0.000196190 20 8 -0.001757520 -0.004350250 -0.000198304 21 6 0.005746293 -0.000000939 -0.006427757 22 1 -0.002896408 -0.000000271 -0.000578012 23 1 -0.000524579 0.000000531 0.002461741 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694939 RMS 0.003147840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003763807 RMS 0.001151191 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 --- -0.04015 0.00021 0.00189 0.00249 0.00407 Eigenvalues --- 0.01337 0.01398 0.01493 0.01575 0.02272 Eigenvalues --- 0.02364 0.02511 0.02847 0.03233 0.03471 Eigenvalues --- 0.03553 0.03984 0.04265 0.04617 0.05129 Eigenvalues --- 0.05137 0.05433 0.07109 0.07208 0.07367 Eigenvalues --- 0.07573 0.07789 0.08408 0.09179 0.09435 Eigenvalues --- 0.09510 0.10005 0.10477 0.10878 0.11685 Eigenvalues --- 0.11734 0.12636 0.14488 0.18556 0.19061 Eigenvalues --- 0.23530 0.25305 0.25725 0.26064 0.28473 Eigenvalues --- 0.29689 0.29917 0.30248 0.31297 0.31682 Eigenvalues --- 0.32011 0.32542 0.33699 0.35080 0.35087 Eigenvalues --- 0.35790 0.35867 0.37431 0.38571 0.38936 Eigenvalues --- 0.41349 0.41610 0.43692 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.55972 -0.55958 0.17847 -0.17842 -0.14490 D59 R10 D47 D24 D48 1 0.14483 0.12732 -0.11984 0.11979 -0.11642 RFO step: Lambda0=5.389001851D-04 Lambda=-2.32984926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03429162 RMS(Int)= 0.00046271 Iteration 2 RMS(Cart)= 0.00050872 RMS(Int)= 0.00009384 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23023 0.00090 0.00000 0.10688 0.10692 4.33715 R2 2.05665 -0.00022 0.00000 -0.00037 -0.00037 2.05628 R3 2.85893 0.00114 0.00000 0.00281 0.00281 2.86173 R4 2.61922 0.00376 0.00000 -0.00421 -0.00426 2.61496 R5 4.22941 0.00091 0.00000 0.10724 0.10728 4.33669 R6 2.05666 -0.00023 0.00000 -0.00038 -0.00038 2.05628 R7 2.85895 0.00114 0.00000 0.00279 0.00278 2.86174 R8 2.61924 0.00376 0.00000 -0.00423 -0.00428 2.61496 R9 2.03645 0.00150 0.00000 0.00424 0.00424 2.04070 R10 2.62209 0.00185 0.00000 -0.00943 -0.00936 2.61273 R11 2.63623 -0.00135 0.00000 -0.01125 -0.01127 2.62496 R12 2.03648 0.00150 0.00000 0.00422 0.00422 2.04070 R13 2.63630 -0.00135 0.00000 -0.01129 -0.01131 2.62499 R14 2.07801 -0.00134 0.00000 -0.00413 -0.00413 2.07388 R15 2.08112 -0.00196 0.00000 -0.00653 -0.00653 2.07459 R16 2.93308 0.00099 0.00000 0.00980 0.00977 2.94285 R17 2.07802 -0.00134 0.00000 -0.00414 -0.00414 2.07388 R18 2.08112 -0.00196 0.00000 -0.00653 -0.00653 2.07458 R19 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R20 2.66226 -0.00346 0.00000 0.00302 0.00292 2.66518 R21 2.05314 0.00005 0.00000 0.00041 0.00041 2.05355 R22 2.70273 -0.00344 0.00000 -0.01144 -0.01139 2.69134 R23 2.70270 -0.00344 0.00000 -0.01142 -0.01138 2.69132 R24 2.07308 -0.00085 0.00000 0.00084 0.00084 2.07393 R25 2.07594 -0.00020 0.00000 0.00265 0.00265 2.07859 A1 1.71619 0.00007 0.00000 0.01368 0.01377 1.72996 A2 1.65006 0.00033 0.00000 -0.00863 -0.00871 1.64135 A3 1.70562 0.00109 0.00000 0.00277 0.00280 1.70842 A4 2.02043 -0.00019 0.00000 0.00420 0.00422 2.02465 A5 2.08871 -0.00031 0.00000 -0.00994 -0.01004 2.07867 A6 2.09999 -0.00012 0.00000 0.00269 0.00275 2.10274 A7 1.71609 0.00007 0.00000 0.01368 0.01376 1.72985 A8 1.65044 0.00033 0.00000 -0.00879 -0.00887 1.64157 A9 1.70569 0.00109 0.00000 0.00277 0.00280 1.70849 A10 2.02041 -0.00019 0.00000 0.00422 0.00424 2.02466 A11 2.08874 -0.00031 0.00000 -0.00995 -0.01006 2.07868 A12 2.09983 -0.00012 0.00000 0.00275 0.00281 2.10264 A13 1.53360 0.00088 0.00000 0.00963 0.00925 1.54285 A14 1.87376 -0.00034 0.00000 -0.00503 -0.00497 1.86880 A15 1.79627 0.00235 0.00000 0.01287 0.01285 1.80912 A16 2.25918 -0.00152 0.00000 -0.03896 -0.03892 2.22026 A17 1.98792 0.00122 0.00000 0.02904 0.02896 2.01689 A18 1.90461 -0.00103 0.00000 0.00218 0.00207 1.90668 A19 1.87405 -0.00034 0.00000 -0.00518 -0.00511 1.86894 A20 1.53362 0.00088 0.00000 0.00966 0.00927 1.54289 A21 1.79624 0.00235 0.00000 0.01283 0.01281 1.80905 A22 2.25912 -0.00152 0.00000 -0.03893 -0.03889 2.22023 A23 1.90456 -0.00103 0.00000 0.00222 0.00211 1.90667 A24 1.98787 0.00121 0.00000 0.02906 0.02899 2.01686 A25 1.93081 -0.00056 0.00000 -0.00560 -0.00557 1.92523 A26 1.88143 0.00056 0.00000 0.00269 0.00272 1.88414 A27 1.96843 -0.00042 0.00000 0.00024 0.00017 1.96860 A28 1.83788 -0.00013 0.00000 0.00022 0.00021 1.83809 A29 1.93661 0.00053 0.00000 0.00192 0.00192 1.93853 A30 1.90297 0.00005 0.00000 0.00067 0.00070 1.90367 A31 1.96841 -0.00042 0.00000 0.00025 0.00017 1.96858 A32 1.93076 -0.00056 0.00000 -0.00559 -0.00556 1.92520 A33 1.88153 0.00057 0.00000 0.00266 0.00268 1.88421 A34 1.93660 0.00053 0.00000 0.00193 0.00194 1.93854 A35 1.90299 0.00005 0.00000 0.00065 0.00069 1.90368 A36 1.83784 -0.00013 0.00000 0.00023 0.00022 1.83806 A37 2.10214 -0.00008 0.00000 -0.00570 -0.00586 2.09627 A38 2.06508 -0.00010 0.00000 0.00307 0.00301 2.06810 A39 2.09499 0.00005 0.00000 -0.00306 -0.00324 2.09176 A40 2.06500 -0.00010 0.00000 0.00311 0.00305 2.06805 A41 2.10218 -0.00008 0.00000 -0.00572 -0.00588 2.09631 A42 2.09502 0.00005 0.00000 -0.00308 -0.00326 2.09177 A43 1.86731 0.00060 0.00000 -0.00231 -0.00270 1.86461 A44 1.86732 0.00060 0.00000 -0.00232 -0.00271 1.86461 A45 1.87019 0.00084 0.00000 0.00782 0.00747 1.87767 A46 1.91279 0.00062 0.00000 0.00461 0.00464 1.91743 A47 1.90497 0.00035 0.00000 0.00997 0.00990 1.91487 A48 1.91281 0.00062 0.00000 0.00460 0.00464 1.91745 A49 1.90498 0.00035 0.00000 0.00997 0.00990 1.91487 A50 1.95608 -0.00264 0.00000 -0.03502 -0.03501 1.92107 D1 -0.88015 -0.00166 0.00000 -0.04812 -0.04813 -0.92828 D2 3.11880 -0.00029 0.00000 -0.00896 -0.00894 3.10986 D3 1.11026 -0.00006 0.00000 -0.01522 -0.01507 1.09519 D4 1.15996 -0.00177 0.00000 -0.04335 -0.04340 1.11657 D5 -1.12427 -0.00040 0.00000 -0.00420 -0.00421 -1.12847 D6 -3.13281 -0.00017 0.00000 -0.01045 -0.01034 3.14004 D7 -3.00342 -0.00164 0.00000 -0.04190 -0.04190 -3.04532 D8 0.99554 -0.00027 0.00000 -0.00275 -0.00271 0.99283 D9 -1.01301 -0.00004 0.00000 -0.00900 -0.00884 -1.02185 D10 1.20481 0.00032 0.00000 0.00968 0.00963 1.21444 D11 -0.97566 0.00036 0.00000 0.01128 0.01125 -0.96441 D12 -2.97660 0.00050 0.00000 0.01245 0.01242 -2.96419 D13 2.97667 0.00054 0.00000 0.02144 0.02144 2.99810 D14 0.79620 0.00058 0.00000 0.02303 0.02305 0.81925 D15 -1.20474 0.00072 0.00000 0.02420 0.02422 -1.18052 D16 -0.57006 -0.00114 0.00000 0.01117 0.01115 -0.55891 D17 -2.75053 -0.00110 0.00000 0.01277 0.01277 -2.73776 D18 1.53172 -0.00096 0.00000 0.01394 0.01393 1.54565 D19 1.78064 -0.00042 0.00000 -0.03272 -0.03266 1.74798 D20 -1.14244 0.00027 0.00000 -0.00314 -0.00306 -1.14549 D21 -0.03826 -0.00110 0.00000 -0.04784 -0.04779 -0.08605 D22 -2.96134 -0.00041 0.00000 -0.01826 -0.01819 -2.97953 D23 -2.75899 0.00062 0.00000 -0.04057 -0.04058 -2.79957 D24 0.60112 0.00131 0.00000 -0.01099 -0.01098 0.59014 D25 -3.11892 0.00029 0.00000 0.00918 0.00915 -3.10977 D26 0.88003 0.00166 0.00000 0.04833 0.04834 0.92837 D27 -1.11033 0.00006 0.00000 0.01541 0.01525 -1.09508 D28 1.12410 0.00041 0.00000 0.00442 0.00443 1.12853 D29 -1.16014 0.00178 0.00000 0.04357 0.04362 -1.11652 D30 3.13268 0.00018 0.00000 0.01065 0.01053 -3.13997 D31 -0.99563 0.00027 0.00000 0.00294 0.00290 -0.99272 D32 3.00332 0.00164 0.00000 0.04209 0.04209 3.04541 D33 1.01296 0.00004 0.00000 0.00917 0.00901 1.02196 D34 0.97646 -0.00037 0.00000 -0.01156 -0.01153 0.96493 D35 2.97742 -0.00050 0.00000 -0.01273 -0.01270 2.96472 D36 -1.20408 -0.00032 0.00000 -0.00993 -0.00988 -1.21395 D37 -0.79548 -0.00058 0.00000 -0.02323 -0.02325 -0.81872 D38 1.20548 -0.00072 0.00000 -0.02440 -0.02441 1.18106 D39 -2.97601 -0.00054 0.00000 -0.02160 -0.02159 -2.99761 D40 2.75161 0.00110 0.00000 -0.01313 -0.01313 2.73848 D41 -1.53062 0.00096 0.00000 -0.01431 -0.01430 -1.54492 D42 0.57108 0.00114 0.00000 -0.01150 -0.01148 0.55960 D43 1.14264 -0.00027 0.00000 0.00308 0.00300 1.14564 D44 -1.78044 0.00042 0.00000 0.03266 0.03261 -1.74783 D45 2.96148 0.00041 0.00000 0.01819 0.01811 2.97959 D46 0.03840 0.00110 0.00000 0.04777 0.04772 0.08612 D47 -0.60137 -0.00131 0.00000 0.01111 0.01110 -0.59027 D48 2.75874 -0.00062 0.00000 0.04069 0.04070 2.79944 D49 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D50 1.77927 0.00016 0.00000 -0.01063 -0.01057 1.76869 D51 -1.93519 -0.00207 0.00000 -0.01344 -0.01339 -1.94858 D52 -1.77897 -0.00016 0.00000 0.01034 0.01028 -1.76869 D53 0.00028 0.00000 0.00000 -0.00020 -0.00020 0.00008 D54 2.56901 -0.00223 0.00000 -0.00300 -0.00301 2.56600 D55 1.93515 0.00207 0.00000 0.01334 0.01329 1.94844 D56 -2.56879 0.00223 0.00000 0.00280 0.00281 -2.56598 D57 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D58 1.90217 0.00031 0.00000 0.03106 0.03103 1.93320 D59 -2.75028 0.00269 0.00000 0.05521 0.05549 -2.69478 D60 -0.08400 -0.00002 0.00000 0.02970 0.02959 -0.05441 D61 -1.90236 -0.00031 0.00000 -0.03089 -0.03086 -1.93322 D62 0.08410 0.00002 0.00000 -0.02970 -0.02959 0.05450 D63 2.75009 -0.00269 0.00000 -0.05506 -0.05533 2.69475 D64 -0.00064 0.00000 0.00000 0.00020 0.00020 -0.00044 D65 2.17664 -0.00064 0.00000 -0.00551 -0.00553 2.17112 D66 -2.09008 -0.00047 0.00000 -0.00375 -0.00375 -2.09383 D67 -2.17802 0.00064 0.00000 0.00594 0.00596 -2.17206 D68 -0.00073 0.00000 0.00000 0.00023 0.00023 -0.00050 D69 2.01574 0.00017 0.00000 0.00199 0.00201 2.01774 D70 2.08866 0.00047 0.00000 0.00420 0.00420 2.09286 D71 -2.01724 -0.00017 0.00000 -0.00151 -0.00152 -2.01877 D72 -0.00078 0.00000 0.00000 0.00025 0.00025 -0.00053 D73 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D74 2.92395 -0.00070 0.00000 -0.02982 -0.02988 2.89407 D75 -2.92405 0.00070 0.00000 0.02979 0.02985 -2.89420 D76 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D77 0.13397 0.00015 0.00000 -0.04691 -0.04689 0.08708 D78 -1.94029 -0.00142 0.00000 -0.05944 -0.05943 -1.99972 D79 2.19467 0.00122 0.00000 -0.02539 -0.02534 2.16932 D80 -0.13401 -0.00015 0.00000 0.04691 0.04689 -0.08712 D81 1.94024 0.00142 0.00000 0.05944 0.05943 1.99967 D82 -2.19469 -0.00122 0.00000 0.02538 0.02534 -2.16936 Item Value Threshold Converged? Maximum Force 0.003764 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.211461 0.001800 NO RMS Displacement 0.034261 0.001200 NO Predicted change in Energy=-9.764302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226873 0.718933 0.055623 2 6 0 -1.227042 3.449508 0.055096 3 6 0 -2.991934 1.392708 -1.247514 4 1 0 -2.627141 0.739473 -2.026214 5 6 0 -2.991834 2.775307 -1.247752 6 1 0 -2.627000 3.428194 -2.026727 7 1 0 -1.368501 4.526616 -0.007094 8 1 0 -1.368215 -0.358217 -0.006111 9 6 0 -0.181039 2.862742 -0.869505 10 1 0 -0.306684 3.257265 -1.885851 11 1 0 0.802422 3.221391 -0.538764 12 6 0 -0.181172 1.305453 -0.869471 13 1 0 -0.307392 0.910899 -1.885738 14 1 0 0.802399 0.946640 -0.539234 15 6 0 -1.585784 1.379257 1.217514 16 1 0 -2.075958 0.838504 2.022632 17 6 0 -1.585912 2.789612 1.217246 18 1 0 -2.076233 3.330592 2.022122 19 8 0 -4.105069 0.935065 -0.553965 20 8 0 -4.104963 3.233336 -0.554417 21 6 0 -4.777087 2.084336 -0.048103 22 1 0 -4.741230 2.084541 1.048786 23 1 0 -5.822023 2.084316 -0.391594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730575 0.000000 3 C 2.295120 3.007003 0.000000 4 H 2.509026 3.692752 1.079890 0.000000 5 C 3.007082 2.294875 1.382599 2.209892 0.000000 6 H 3.692781 2.508850 2.209877 2.688721 1.079893 7 H 3.810832 1.088136 3.741063 4.472524 2.691008 8 H 1.088137 3.810833 2.691335 2.621189 3.741227 9 C 2.558426 1.514365 3.194529 3.439427 2.837478 10 H 3.325537 2.156685 3.330858 3.426878 2.801693 11 H 3.276222 2.126836 4.271247 4.487129 3.885619 12 C 1.514363 2.558445 2.837413 2.764263 3.194274 13 H 2.156659 3.325226 2.801113 2.330312 3.330055 14 H 2.126887 3.276615 3.885563 3.743764 4.271091 15 C 1.383776 2.401218 2.837922 3.466340 3.162825 16 H 2.145780 3.377751 3.440932 4.087391 3.909660 17 C 2.401247 1.383778 3.162796 3.975834 2.837787 18 H 3.377764 2.145799 3.909529 4.838018 3.440747 19 O 2.949970 3.869939 1.389071 2.095243 2.259895 20 O 3.870112 2.949689 2.259895 3.251076 1.389086 21 C 3.805142 3.804887 2.259139 3.216186 2.259144 22 H 3.898970 3.898727 2.968445 3.966636 2.968439 23 H 4.814528 4.814264 3.036499 3.832474 3.036519 6 7 8 9 10 6 H 0.000000 7 H 2.620928 0.000000 8 H 4.472621 4.884833 0.000000 9 C 2.764349 2.218624 3.539691 0.000000 10 H 2.330864 2.503684 4.210936 1.097449 0.000000 11 H 3.744027 2.588280 4.220069 1.097823 1.745293 12 C 3.439091 3.539680 2.218617 1.557289 2.204167 13 H 3.425965 4.210541 2.503797 2.204174 2.346366 14 H 4.486817 4.220451 2.588134 2.178916 2.895243 15 C 3.975849 3.384190 2.136215 2.920562 3.846282 16 H 4.838125 4.268777 2.459439 4.006584 4.925137 17 C 3.466267 2.136225 3.384202 2.516653 3.388854 18 H 4.087303 2.459487 4.268762 3.488860 4.290562 19 O 3.251063 4.548309 3.076214 4.383323 4.646963 20 O 2.095242 3.075770 4.548591 3.953960 4.024948 21 C 3.216175 4.193432 4.193834 4.733315 4.973689 22 H 3.966630 4.295802 4.296174 5.008071 5.445417 23 H 3.832472 5.093774 5.094210 5.714459 5.833316 11 12 13 14 15 11 H 0.000000 12 C 2.178909 0.000000 13 H 2.895583 1.097452 0.000000 14 H 2.274752 1.097823 1.745276 0.000000 15 C 3.490201 2.516722 3.388778 2.996121 0.000000 16 H 4.530340 3.488914 4.290504 3.854840 1.086692 17 C 2.995687 2.920687 3.846126 3.490816 1.410355 18 H 3.854441 4.006714 4.924944 4.531036 2.166942 19 O 5.413963 3.953948 4.024494 4.907504 3.111630 20 O 4.907425 4.383164 4.646253 5.414001 3.594942 21 C 5.715293 4.733259 4.973131 5.715438 3.504759 22 H 5.877485 5.008075 5.444978 5.877793 3.237705 23 H 6.722936 5.714385 5.832712 6.723025 4.586072 16 17 18 19 20 16 H 0.000000 17 C 2.166937 0.000000 18 H 2.492088 1.086692 0.000000 19 O 3.281078 3.594814 4.060906 0.000000 20 O 4.061190 3.111478 3.280816 2.298271 0.000000 21 C 3.624381 3.504586 3.624031 1.424195 1.424186 22 H 3.099139 3.237520 3.098748 2.072392 2.072396 23 H 4.627476 4.585897 4.627113 2.072456 2.072451 21 22 23 21 C 0.000000 22 H 1.097474 0.000000 23 H 1.099944 1.800780 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078524 1.365287 0.294786 2 6 0 -1.078264 -1.365288 0.294682 3 6 0 0.742265 0.691372 -0.929200 4 1 0 0.412125 1.344478 -1.723318 5 6 0 0.742210 -0.691227 -0.929233 6 1 0 0.412075 -1.344244 -1.723430 7 1 0 -0.934175 -2.442401 0.238948 8 1 0 -0.934626 2.442432 0.239178 9 6 0 -2.082520 -0.778694 -0.675205 10 1 0 -1.912199 -1.173367 -1.684967 11 1 0 -3.079592 -1.137325 -0.388070 12 6 0 -2.082428 0.778595 -0.675402 13 1 0 -1.911556 1.172999 -1.685179 14 1 0 -3.079605 1.137426 -0.388883 15 6 0 -0.771147 0.705148 1.471465 16 1 0 -0.316942 1.246038 2.297320 17 6 0 -0.770972 -0.705207 1.471416 18 1 0 -0.316583 -1.246050 2.297200 19 8 0 1.823745 1.149154 -0.187342 20 8 0 1.823716 -1.149117 -0.187449 21 6 0 2.472846 -0.000020 0.347818 22 1 0 2.388687 -0.000061 1.442061 23 1 0 3.531904 -0.000018 0.050708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292333 1.0121600 0.9436212 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2917163625 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000060 0.008427 -0.000008 Ang= 0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.507971945 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494265 0.000000121 -0.000888126 2 6 -0.000494277 0.000000847 -0.000888269 3 6 0.000630987 -0.001143960 0.000484309 4 1 -0.000208679 0.000250447 -0.000487287 5 6 0.000633378 0.001145915 0.000479639 6 1 -0.000209984 -0.000252322 -0.000489438 7 1 0.000207195 0.000044234 0.000254061 8 1 0.000205943 -0.000043691 0.000252104 9 6 0.000477420 0.000106347 0.000190838 10 1 -0.000087308 -0.000017822 0.000020707 11 1 0.000049162 0.000022740 -0.000072820 12 6 0.000476242 -0.000106009 0.000191201 13 1 -0.000085349 0.000017254 0.000020462 14 1 0.000048970 -0.000021888 -0.000070668 15 6 0.000388751 0.000421182 0.000555923 16 1 0.000031618 0.000000567 0.000051006 17 6 0.000389406 -0.000423453 0.000558475 18 1 0.000032088 -0.000000775 0.000051240 19 8 -0.000631734 0.000158782 0.000069139 20 8 -0.000633423 -0.000158346 0.000068762 21 6 -0.000483530 -0.000000128 0.000056074 22 1 -0.000180638 -0.000000152 -0.000188940 23 1 -0.000061973 0.000000108 -0.000218391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145915 RMS 0.000379698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795277 RMS 0.000230202 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03888 0.00021 0.00188 0.00247 0.00407 Eigenvalues --- 0.01336 0.01419 0.01493 0.01590 0.02271 Eigenvalues --- 0.02363 0.02510 0.02803 0.03158 0.03470 Eigenvalues --- 0.03553 0.03984 0.04260 0.04616 0.05129 Eigenvalues --- 0.05136 0.05411 0.07105 0.07187 0.07366 Eigenvalues --- 0.07477 0.07815 0.08406 0.09139 0.09431 Eigenvalues --- 0.09472 0.09975 0.10477 0.10873 0.11674 Eigenvalues --- 0.11712 0.12628 0.14482 0.18550 0.18981 Eigenvalues --- 0.23521 0.25299 0.25724 0.26046 0.28472 Eigenvalues --- 0.29686 0.29902 0.30248 0.31297 0.31680 Eigenvalues --- 0.31961 0.32540 0.33697 0.35080 0.35086 Eigenvalues --- 0.35789 0.35866 0.37421 0.38571 0.38921 Eigenvalues --- 0.41344 0.41605 0.43677 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.56264 0.56253 -0.17336 0.17336 0.15317 D59 R10 D47 D24 D16 1 -0.15315 -0.12480 0.11794 -0.11792 0.11222 RFO step: Lambda0=6.049780767D-06 Lambda=-1.71115743D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02246512 RMS(Int)= 0.00040713 Iteration 2 RMS(Cart)= 0.00048885 RMS(Int)= 0.00009889 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33715 0.00050 0.00000 0.01920 0.01919 4.35634 R2 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R3 2.86173 0.00018 0.00000 0.00064 0.00066 2.86239 R4 2.61496 0.00047 0.00000 -0.00030 -0.00032 2.61464 R5 4.33669 0.00051 0.00000 0.02003 0.02002 4.35671 R6 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R7 2.86174 0.00018 0.00000 0.00061 0.00063 2.86237 R8 2.61496 0.00047 0.00000 -0.00033 -0.00035 2.61461 R9 2.04070 0.00013 0.00000 0.00081 0.00081 2.04151 R10 2.61273 0.00080 0.00000 0.00042 0.00042 2.61316 R11 2.62496 0.00071 0.00000 0.00078 0.00078 2.62575 R12 2.04070 0.00013 0.00000 0.00080 0.00080 2.04150 R13 2.62499 0.00071 0.00000 0.00069 0.00070 2.62569 R14 2.07388 -0.00002 0.00000 0.00007 0.00007 2.07395 R15 2.07459 0.00003 0.00000 0.00013 0.00013 2.07471 R16 2.94285 0.00000 0.00000 0.00063 0.00069 2.94354 R17 2.07388 -0.00001 0.00000 0.00006 0.00006 2.07394 R18 2.07458 0.00003 0.00000 0.00012 0.00012 2.07471 R19 2.05355 0.00002 0.00000 0.00001 0.00001 2.05357 R20 2.66518 -0.00027 0.00000 0.00066 0.00062 2.66580 R21 2.05355 0.00002 0.00000 0.00002 0.00002 2.05357 R22 2.69134 0.00006 0.00000 -0.00009 -0.00011 2.69123 R23 2.69132 0.00006 0.00000 -0.00004 -0.00006 2.69127 R24 2.07393 -0.00019 0.00000 -0.00021 -0.00021 2.07371 R25 2.07859 0.00013 0.00000 0.00190 0.00190 2.08049 A1 1.72996 -0.00001 0.00000 0.00541 0.00542 1.73539 A2 1.64135 -0.00003 0.00000 -0.00097 -0.00101 1.64034 A3 1.70842 0.00033 0.00000 0.00014 0.00017 1.70859 A4 2.02465 0.00000 0.00000 -0.00015 -0.00013 2.02452 A5 2.07867 -0.00001 0.00000 -0.00176 -0.00179 2.07687 A6 2.10274 -0.00012 0.00000 0.00007 0.00006 2.10280 A7 1.72985 -0.00001 0.00000 0.00549 0.00550 1.73536 A8 1.64157 -0.00003 0.00000 -0.00129 -0.00133 1.64024 A9 1.70849 0.00033 0.00000 -0.00002 0.00000 1.70849 A10 2.02466 0.00000 0.00000 -0.00015 -0.00012 2.02454 A11 2.07868 -0.00001 0.00000 -0.00177 -0.00180 2.07688 A12 2.10264 -0.00012 0.00000 0.00024 0.00023 2.10287 A13 1.54285 -0.00003 0.00000 0.00315 0.00312 1.54596 A14 1.86880 -0.00011 0.00000 -0.00094 -0.00093 1.86786 A15 1.80912 0.00078 0.00000 0.00223 0.00233 1.81145 A16 2.22026 -0.00005 0.00000 -0.00592 -0.00587 2.21439 A17 2.01689 0.00004 0.00000 0.00333 0.00342 2.02030 A18 1.90668 -0.00029 0.00000 0.00025 0.00007 1.90675 A19 1.86894 -0.00011 0.00000 -0.00118 -0.00117 1.86777 A20 1.54289 -0.00003 0.00000 0.00294 0.00291 1.54580 A21 1.80905 0.00078 0.00000 0.00227 0.00237 1.81141 A22 2.22023 -0.00005 0.00000 -0.00581 -0.00575 2.21447 A23 1.90667 -0.00029 0.00000 0.00030 0.00013 1.90679 A24 2.01686 0.00004 0.00000 0.00341 0.00349 2.02035 A25 1.92523 -0.00006 0.00000 -0.00130 -0.00130 1.92393 A26 1.88414 0.00006 0.00000 0.00083 0.00084 1.88498 A27 1.96860 0.00000 0.00000 0.00037 0.00036 1.96896 A28 1.83809 0.00000 0.00000 -0.00006 -0.00006 1.83803 A29 1.93853 0.00002 0.00000 -0.00101 -0.00100 1.93753 A30 1.90367 -0.00002 0.00000 0.00124 0.00123 1.90491 A31 1.96858 0.00000 0.00000 0.00040 0.00039 1.96897 A32 1.92520 -0.00006 0.00000 -0.00126 -0.00126 1.92394 A33 1.88421 0.00006 0.00000 0.00073 0.00073 1.88495 A34 1.93854 0.00002 0.00000 -0.00103 -0.00102 1.93752 A35 1.90368 -0.00002 0.00000 0.00124 0.00123 1.90491 A36 1.83806 0.00000 0.00000 -0.00001 -0.00001 1.83805 A37 2.09627 0.00003 0.00000 0.00032 0.00031 2.09658 A38 2.06810 0.00000 0.00000 0.00057 0.00059 2.06868 A39 2.09176 -0.00003 0.00000 -0.00044 -0.00045 2.09131 A40 2.06805 0.00000 0.00000 0.00065 0.00066 2.06871 A41 2.09631 0.00003 0.00000 0.00027 0.00026 2.09657 A42 2.09177 -0.00003 0.00000 -0.00046 -0.00047 2.09130 A43 1.86461 0.00037 0.00000 0.00217 0.00149 1.86610 A44 1.86461 0.00037 0.00000 0.00217 0.00148 1.86610 A45 1.87767 -0.00016 0.00000 0.00150 0.00097 1.87863 A46 1.91743 0.00009 0.00000 -0.00157 -0.00144 1.91600 A47 1.91487 -0.00001 0.00000 0.00084 0.00097 1.91584 A48 1.91745 0.00009 0.00000 -0.00162 -0.00149 1.91596 A49 1.91487 -0.00001 0.00000 0.00084 0.00097 1.91584 A50 1.92107 0.00000 0.00000 0.00004 0.00003 1.92110 D1 -0.92828 -0.00012 0.00000 -0.00617 -0.00617 -0.93446 D2 3.10986 -0.00003 0.00000 -0.00082 -0.00087 3.10900 D3 1.09519 -0.00002 0.00000 -0.00173 -0.00162 1.09356 D4 1.11657 -0.00012 0.00000 -0.00566 -0.00564 1.11092 D5 -1.12847 -0.00003 0.00000 -0.00032 -0.00034 -1.12881 D6 3.14004 -0.00002 0.00000 -0.00122 -0.00109 3.13894 D7 -3.04532 -0.00020 0.00000 -0.00577 -0.00576 -3.05108 D8 0.99283 -0.00011 0.00000 -0.00042 -0.00046 0.99237 D9 -1.02185 -0.00009 0.00000 -0.00133 -0.00121 -1.02306 D10 1.21444 0.00014 0.00000 0.00130 0.00131 1.21575 D11 -0.96441 0.00016 0.00000 0.00332 0.00333 -0.96108 D12 -2.96419 0.00016 0.00000 0.00359 0.00360 -2.96059 D13 2.99810 0.00011 0.00000 0.00687 0.00688 3.00498 D14 0.81925 0.00013 0.00000 0.00889 0.00889 0.82815 D15 -1.18052 0.00013 0.00000 0.00916 0.00916 -1.17136 D16 -0.55891 -0.00021 0.00000 0.00171 0.00172 -0.55719 D17 -2.73776 -0.00019 0.00000 0.00374 0.00374 -2.73402 D18 1.54565 -0.00019 0.00000 0.00401 0.00401 1.54966 D19 1.74798 0.00005 0.00000 0.00090 0.00092 1.74890 D20 -1.14549 0.00008 0.00000 -0.00107 -0.00104 -1.14653 D21 -0.08605 -0.00013 0.00000 -0.00506 -0.00506 -0.09111 D22 -2.97953 -0.00010 0.00000 -0.00703 -0.00702 -2.98654 D23 -2.79957 0.00020 0.00000 -0.00015 -0.00015 -2.79973 D24 0.59014 0.00023 0.00000 -0.00211 -0.00211 0.58802 D25 -3.10977 0.00003 0.00000 0.00064 0.00068 -3.10909 D26 0.92837 0.00012 0.00000 0.00599 0.00599 0.93436 D27 -1.09508 0.00002 0.00000 0.00152 0.00142 -1.09366 D28 1.12853 0.00003 0.00000 0.00018 0.00020 1.12873 D29 -1.11652 0.00012 0.00000 0.00553 0.00551 -1.11101 D30 -3.13997 0.00002 0.00000 0.00106 0.00093 -3.13903 D31 -0.99272 0.00011 0.00000 0.00021 0.00024 -0.99249 D32 3.04541 0.00020 0.00000 0.00556 0.00555 3.05096 D33 1.02196 0.00010 0.00000 0.00109 0.00097 1.02294 D34 0.96493 -0.00016 0.00000 -0.00401 -0.00401 0.96092 D35 2.96472 -0.00016 0.00000 -0.00430 -0.00430 2.96042 D36 -1.21395 -0.00014 0.00000 -0.00195 -0.00196 -1.21591 D37 -0.81872 -0.00013 0.00000 -0.00951 -0.00951 -0.82823 D38 1.18106 -0.00013 0.00000 -0.00980 -0.00980 1.17126 D39 -2.99761 -0.00011 0.00000 -0.00745 -0.00746 -3.00507 D40 2.73848 0.00019 0.00000 -0.00478 -0.00478 2.73370 D41 -1.54492 0.00019 0.00000 -0.00507 -0.00507 -1.54999 D42 0.55960 0.00021 0.00000 -0.00273 -0.00273 0.55687 D43 1.14564 -0.00008 0.00000 0.00092 0.00089 1.14653 D44 -1.74783 -0.00005 0.00000 -0.00108 -0.00110 -1.74893 D45 2.97959 0.00010 0.00000 0.00688 0.00686 2.98645 D46 0.08612 0.00013 0.00000 0.00487 0.00487 0.09099 D47 -0.59027 -0.00023 0.00000 0.00241 0.00241 -0.58787 D48 2.79944 -0.00020 0.00000 0.00041 0.00041 2.79986 D49 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00007 D50 1.76869 -0.00016 0.00000 0.00039 0.00038 1.76908 D51 -1.94858 -0.00072 0.00000 -0.00204 -0.00207 -1.95065 D52 -1.76869 0.00016 0.00000 -0.00053 -0.00052 -1.76921 D53 0.00008 0.00000 0.00000 -0.00028 -0.00028 -0.00020 D54 2.56600 -0.00056 0.00000 -0.00271 -0.00273 2.56326 D55 1.94844 0.00072 0.00000 0.00238 0.00241 1.95085 D56 -2.56598 0.00056 0.00000 0.00262 0.00265 -2.56333 D57 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00013 D58 1.93320 0.00019 0.00000 0.03823 0.03822 1.97142 D59 -2.69478 0.00056 0.00000 0.04390 0.04394 -2.65084 D60 -0.05441 0.00005 0.00000 0.03811 0.03811 -0.01629 D61 -1.93322 -0.00019 0.00000 -0.03831 -0.03830 -1.97152 D62 0.05450 -0.00005 0.00000 -0.03842 -0.03842 0.01608 D63 2.69475 -0.00056 0.00000 -0.04378 -0.04382 2.65093 D64 -0.00044 0.00000 0.00000 0.00063 0.00063 0.00019 D65 2.17112 -0.00007 0.00000 -0.00152 -0.00152 2.16959 D66 -2.09383 -0.00007 0.00000 -0.00139 -0.00139 -2.09521 D67 -2.17206 0.00007 0.00000 0.00286 0.00285 -2.16920 D68 -0.00050 0.00000 0.00000 0.00070 0.00070 0.00020 D69 2.01774 0.00000 0.00000 0.00084 0.00084 2.01858 D70 2.09286 0.00007 0.00000 0.00277 0.00277 2.09563 D71 -2.01877 0.00000 0.00000 0.00061 0.00061 -2.01816 D72 -0.00053 0.00000 0.00000 0.00075 0.00075 0.00022 D73 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D74 2.89407 -0.00002 0.00000 0.00212 0.00211 2.89618 D75 -2.89420 0.00002 0.00000 -0.00206 -0.00205 -2.89624 D76 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00002 D77 0.08708 -0.00009 0.00000 -0.06116 -0.06115 0.02593 D78 -1.99972 -0.00015 0.00000 -0.05920 -0.05911 -2.05883 D79 2.16932 -0.00020 0.00000 -0.05879 -0.05886 2.11046 D80 -0.08712 0.00009 0.00000 0.06127 0.06126 -0.02585 D81 1.99967 0.00015 0.00000 0.05934 0.05926 2.05893 D82 -2.16936 0.00020 0.00000 0.05890 0.05898 -2.11038 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.167216 0.001800 NO RMS Displacement 0.022429 0.001200 NO Predicted change in Energy=-8.537945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214305 0.718131 0.061288 2 6 0 -1.214112 3.450383 0.060923 3 6 0 -2.998216 1.392673 -1.233682 4 1 0 -2.638406 0.744298 -2.019328 5 6 0 -2.998265 2.775496 -1.233883 6 1 0 -2.638369 3.423736 -2.019593 7 1 0 -1.350782 4.528509 0.004715 8 1 0 -1.351010 -0.360009 0.005419 9 6 0 -0.177425 2.862897 -0.874199 10 1 0 -0.315719 3.256210 -1.889411 11 1 0 0.809632 3.222989 -0.555740 12 6 0 -0.177430 1.305242 -0.873881 13 1 0 -0.315523 0.911524 -1.888961 14 1 0 0.809550 0.945268 -0.555058 15 6 0 -1.563881 1.379095 1.225458 16 1 0 -2.046292 0.838801 2.035568 17 6 0 -1.563803 2.789776 1.225246 18 1 0 -2.046170 3.330358 2.035192 19 8 0 -4.107589 0.934661 -0.533547 20 8 0 -4.107535 3.233676 -0.533759 21 6 0 -4.806517 2.084217 -0.066437 22 1 0 -4.829717 2.084339 1.030678 23 1 0 -5.832382 2.084201 -0.466043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732253 0.000000 3 C 2.305275 3.015493 0.000000 4 H 2.521450 3.698507 1.080321 0.000000 5 C 3.015416 2.305471 1.382822 2.207303 0.000000 6 H 3.698422 2.521461 2.207343 2.679438 1.080316 7 H 3.813241 1.088206 3.752483 4.480510 2.705805 8 H 1.088207 3.813254 2.705652 2.641302 3.752427 9 C 2.559351 1.514699 3.201195 3.443285 2.845023 10 H 3.324835 2.156066 3.331447 3.423661 2.803009 11 H 3.278926 2.127798 4.278945 4.491655 3.893612 12 C 1.514711 2.559336 2.844985 2.771842 3.201306 13 H 2.156080 3.324953 2.803166 2.332540 3.331760 14 H 2.127784 3.278757 3.893558 3.751383 4.279019 15 C 1.383607 2.401815 2.846905 3.476522 3.171080 16 H 2.145821 3.378181 3.449772 4.098989 3.917442 17 C 2.401804 1.383594 3.171083 3.983216 2.846964 18 H 3.378170 2.145801 3.917467 4.845367 3.449812 19 O 2.961724 3.880007 1.389486 2.098161 2.260473 20 O 3.879798 2.961841 2.260480 3.249963 1.389454 21 C 3.845321 3.845517 2.260673 3.210899 2.260657 22 H 3.984652 3.984859 2.993346 3.987492 2.993351 23 H 4.844674 4.844850 3.016616 3.795987 3.016568 6 7 8 9 10 6 H 0.000000 7 H 2.641255 0.000000 8 H 4.480479 4.888517 0.000000 9 C 2.771771 2.218900 3.540925 0.000000 10 H 2.332320 2.505557 4.211798 1.097486 0.000000 11 H 3.751251 2.585707 4.221509 1.097890 1.745336 12 C 3.443385 3.540923 2.218900 1.557656 2.203793 13 H 3.424016 4.211929 2.505535 2.203786 2.344686 14 H 4.491750 4.221374 2.585711 2.180201 2.896064 15 C 3.983144 3.384440 2.135015 2.921042 3.844981 16 H 4.845284 4.268728 2.458062 4.007041 4.923841 17 C 3.476433 2.135010 3.384435 2.516955 3.387679 18 H 4.098866 2.458041 4.268727 3.489310 4.289810 19 O 3.249990 4.561299 3.092795 4.390937 4.648250 20 O 2.098160 3.092932 4.561109 3.962214 4.026931 21 C 3.210918 4.233406 4.233194 4.763120 4.986388 22 H 3.987499 4.373735 4.373488 5.087095 5.502398 23 H 3.795997 5.126499 5.126318 5.722893 5.816627 11 12 13 14 15 11 H 0.000000 12 C 2.180197 0.000000 13 H 2.895915 1.097484 0.000000 14 H 2.277721 1.097889 1.745344 0.000000 15 C 3.493733 2.516927 3.387717 2.998603 0.000000 16 H 4.533821 3.489284 4.289846 3.857268 1.086700 17 C 2.998796 2.920994 3.845038 3.493494 1.410681 18 H 3.857468 4.006993 4.923908 4.533563 2.166956 19 O 5.423651 3.962235 4.027089 4.917198 3.124431 20 O 4.917228 4.390930 4.648475 5.423559 3.606174 21 C 5.751291 4.763110 4.986565 5.751189 3.561022 22 H 5.967873 5.087054 5.502521 5.967695 3.346789 23 H 6.739528 5.722901 5.816838 6.739463 4.645262 16 17 18 19 20 16 H 0.000000 17 C 2.166961 0.000000 18 H 2.491557 1.086701 0.000000 19 O 3.295222 3.606335 4.072742 0.000000 20 O 4.072541 3.124375 3.295160 2.299015 0.000000 21 C 3.686235 3.561103 3.686357 1.424139 1.424156 22 H 3.210705 3.346894 3.210879 2.071238 2.071228 23 H 4.705695 4.645328 4.705793 2.073864 2.073880 21 22 23 21 C 0.000000 22 H 1.097361 0.000000 23 H 1.100947 1.801531 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089846 1.366112 0.293080 2 6 0 -1.090066 -1.366141 0.292937 3 6 0 0.751379 0.691437 -0.918943 4 1 0 0.427864 1.339750 -1.720268 5 6 0 0.751415 -0.691386 -0.919025 6 1 0 0.427796 -1.339688 -1.720310 7 1 0 -0.950988 -2.444273 0.243125 8 1 0 -0.950712 2.444245 0.243427 9 6 0 -2.082919 -0.778722 -0.688641 10 1 0 -1.898374 -1.172122 -1.696438 11 1 0 -3.083506 -1.138773 -0.415599 12 6 0 -2.082903 0.778934 -0.688454 13 1 0 -1.898552 1.172564 -1.696195 14 1 0 -3.083418 1.138948 -0.415106 15 6 0 -0.793856 0.705242 1.472066 16 1 0 -0.348967 1.245599 2.303334 17 6 0 -0.793948 -0.705439 1.471971 18 1 0 -0.349113 -1.245958 2.303163 19 8 0 1.827599 1.149494 -0.168873 20 8 0 1.827517 -1.149521 -0.168893 21 6 0 2.504428 -0.000031 0.329791 22 1 0 2.477458 -0.000059 1.426820 23 1 0 3.547486 -0.000061 -0.022509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302562 1.0030357 0.9351237 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0420919289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000025 0.002144 0.000021 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=329172976. 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) = -500.508086595 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050268 -0.000017783 0.000073808 2 6 0.000043680 0.000020951 0.000069058 3 6 -0.000080853 0.000165757 -0.000053360 4 1 0.000039692 -0.000072338 0.000092727 5 6 -0.000067960 -0.000165887 -0.000045015 6 1 0.000037426 0.000071815 0.000090180 7 1 -0.000003522 -0.000011996 -0.000035510 8 1 -0.000006069 0.000012296 -0.000037009 9 6 -0.000051067 -0.000068010 -0.000029805 10 1 0.000023542 -0.000013371 0.000011946 11 1 -0.000040042 -0.000016265 0.000013015 12 6 -0.000055856 0.000066444 -0.000030204 13 1 0.000023253 0.000013172 0.000011350 14 1 -0.000039508 0.000016398 0.000012884 15 6 0.000108984 -0.000055955 -0.000087484 16 1 0.000002034 -0.000016607 -0.000019170 17 6 0.000111183 0.000054619 -0.000083187 18 1 0.000003502 0.000016817 -0.000018708 19 8 0.000057227 0.000146321 0.000137829 20 8 0.000047170 -0.000148360 0.000136331 21 6 -0.000043547 0.000002181 0.000296825 22 1 -0.000159533 -0.000000367 -0.000342800 23 1 -0.000000005 0.000000168 -0.000163700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342800 RMS 0.000087998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338912 RMS 0.000067846 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03895 0.00021 0.00090 0.00188 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02275 Eigenvalues --- 0.02363 0.02510 0.02790 0.03171 0.03469 Eigenvalues --- 0.03553 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05133 0.05422 0.07104 0.07153 0.07366 Eigenvalues --- 0.07440 0.07817 0.08406 0.09130 0.09426 Eigenvalues --- 0.09470 0.09963 0.10476 0.10871 0.11675 Eigenvalues --- 0.11715 0.12623 0.14481 0.18547 0.18954 Eigenvalues --- 0.23495 0.25298 0.25723 0.26021 0.28472 Eigenvalues --- 0.29676 0.29866 0.30247 0.31296 0.31679 Eigenvalues --- 0.31952 0.32523 0.33679 0.35080 0.35086 Eigenvalues --- 0.35789 0.35866 0.37402 0.38571 0.38917 Eigenvalues --- 0.41342 0.41592 0.43669 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D59 1 0.56247 0.56237 -0.17303 0.17303 -0.15183 D63 R10 D47 D24 D16 1 0.15182 -0.12488 0.11785 -0.11784 0.11213 RFO step: Lambda0=1.494313761D-07 Lambda=-1.30943270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03584783 RMS(Int)= 0.00143153 Iteration 2 RMS(Cart)= 0.00172568 RMS(Int)= 0.00039846 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00039846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35634 0.00003 0.00000 0.00035 0.00032 4.35666 R2 2.05641 -0.00001 0.00000 0.00007 0.00007 2.05648 R3 2.86239 -0.00005 0.00000 -0.00025 -0.00016 2.86223 R4 2.61464 -0.00013 0.00000 -0.00017 -0.00023 2.61441 R5 4.35671 0.00004 0.00000 -0.00570 -0.00573 4.35098 R6 2.05641 -0.00001 0.00000 0.00008 0.00008 2.05650 R7 2.86237 -0.00005 0.00000 0.00000 0.00009 2.86246 R8 2.61461 -0.00013 0.00000 0.00017 0.00011 2.61473 R9 2.04151 -0.00001 0.00000 0.00043 0.00043 2.04195 R10 2.61316 -0.00007 0.00000 -0.00003 -0.00005 2.61310 R11 2.62575 0.00005 0.00000 -0.00049 -0.00048 2.62527 R12 2.04150 -0.00001 0.00000 0.00057 0.00057 2.04207 R13 2.62569 0.00005 0.00000 0.00029 0.00033 2.62602 R14 2.07395 -0.00002 0.00000 0.00004 0.00004 2.07399 R15 2.07471 -0.00004 0.00000 -0.00021 -0.00021 2.07450 R16 2.94354 -0.00010 0.00000 -0.00079 -0.00056 2.94299 R17 2.07394 -0.00002 0.00000 0.00009 0.00009 2.07403 R18 2.07471 -0.00004 0.00000 -0.00016 -0.00016 2.07455 R19 2.05357 -0.00001 0.00000 -0.00028 -0.00028 2.05329 R20 2.66580 0.00004 0.00000 -0.00017 -0.00030 2.66550 R21 2.05357 -0.00001 0.00000 -0.00030 -0.00030 2.05327 R22 2.69123 -0.00009 0.00000 -0.00214 -0.00222 2.68902 R23 2.69127 -0.00009 0.00000 -0.00258 -0.00264 2.68862 R24 2.07371 -0.00034 0.00000 -0.00221 -0.00221 2.07150 R25 2.08049 0.00006 0.00000 0.00364 0.00364 2.08413 A1 1.73539 -0.00001 0.00000 0.00132 0.00135 1.73674 A2 1.64034 -0.00006 0.00000 0.00103 0.00090 1.64124 A3 1.70859 0.00007 0.00000 -0.00305 -0.00295 1.70563 A4 2.02452 0.00000 0.00000 -0.00074 -0.00062 2.02390 A5 2.07687 0.00002 0.00000 0.00011 0.00002 2.07689 A6 2.10280 -0.00002 0.00000 0.00097 0.00095 2.10375 A7 1.73536 0.00000 0.00000 0.00129 0.00131 1.73667 A8 1.64024 -0.00006 0.00000 0.00245 0.00231 1.64256 A9 1.70849 0.00007 0.00000 -0.00158 -0.00148 1.70701 A10 2.02454 0.00000 0.00000 -0.00092 -0.00080 2.02374 A11 2.07688 0.00002 0.00000 -0.00007 -0.00015 2.07673 A12 2.10287 -0.00002 0.00000 0.00012 0.00009 2.10296 A13 1.54596 -0.00014 0.00000 -0.00260 -0.00269 1.54328 A14 1.86786 0.00000 0.00000 -0.00068 -0.00065 1.86721 A15 1.81145 0.00019 0.00000 -0.00532 -0.00490 1.80655 A16 2.21439 0.00008 0.00000 0.00142 0.00161 2.21601 A17 2.02030 -0.00004 0.00000 0.00366 0.00403 2.02433 A18 1.90675 -0.00006 0.00000 -0.00028 -0.00100 1.90575 A19 1.86777 0.00000 0.00000 0.00085 0.00086 1.86863 A20 1.54580 -0.00014 0.00000 -0.00037 -0.00046 1.54534 A21 1.81141 0.00019 0.00000 -0.00520 -0.00477 1.80664 A22 2.21447 0.00008 0.00000 0.00030 0.00050 2.21497 A23 1.90679 -0.00006 0.00000 -0.00080 -0.00150 1.90530 A24 2.02035 -0.00004 0.00000 0.00303 0.00340 2.02375 A25 1.92393 0.00002 0.00000 -0.00011 -0.00010 1.92384 A26 1.88498 -0.00002 0.00000 -0.00013 -0.00011 1.88486 A27 1.96896 0.00001 0.00000 0.00001 -0.00003 1.96894 A28 1.83803 0.00000 0.00000 0.00002 0.00002 1.83805 A29 1.93753 -0.00001 0.00000 -0.00010 -0.00007 1.93745 A30 1.90491 0.00000 0.00000 0.00031 0.00030 1.90520 A31 1.96897 0.00001 0.00000 -0.00001 -0.00005 1.96892 A32 1.92394 0.00002 0.00000 -0.00020 -0.00019 1.92375 A33 1.88495 -0.00002 0.00000 0.00020 0.00021 1.88516 A34 1.93752 -0.00001 0.00000 0.00001 0.00004 1.93756 A35 1.90491 0.00000 0.00000 0.00021 0.00020 1.90511 A36 1.83805 0.00000 0.00000 -0.00021 -0.00021 1.83784 A37 2.09658 -0.00003 0.00000 0.00029 0.00026 2.09684 A38 2.06868 0.00000 0.00000 0.00005 0.00011 2.06880 A39 2.09131 0.00002 0.00000 0.00038 0.00033 2.09164 A40 2.06871 0.00000 0.00000 -0.00036 -0.00029 2.06842 A41 2.09657 -0.00003 0.00000 0.00049 0.00046 2.09702 A42 2.09130 0.00002 0.00000 0.00048 0.00043 2.09173 A43 1.86610 0.00012 0.00000 0.00208 -0.00070 1.86541 A44 1.86610 0.00012 0.00000 0.00215 -0.00058 1.86552 A45 1.87863 -0.00012 0.00000 0.00066 -0.00149 1.87714 A46 1.91600 0.00007 0.00000 -0.00184 -0.00128 1.91472 A47 1.91584 -0.00001 0.00000 0.00176 0.00227 1.91811 A48 1.91596 0.00007 0.00000 -0.00141 -0.00084 1.91512 A49 1.91584 -0.00001 0.00000 0.00177 0.00228 1.91812 A50 1.92110 -0.00001 0.00000 -0.00091 -0.00094 1.92016 D1 -0.93446 0.00004 0.00000 0.00215 0.00215 -0.93231 D2 3.10900 0.00000 0.00000 0.00174 0.00155 3.11055 D3 1.09356 -0.00002 0.00000 0.00476 0.00517 1.09873 D4 1.11092 0.00003 0.00000 0.00184 0.00194 1.11286 D5 -1.12881 -0.00001 0.00000 0.00143 0.00134 -1.12747 D6 3.13894 -0.00003 0.00000 0.00445 0.00496 -3.13928 D7 -3.05108 0.00000 0.00000 0.00254 0.00259 -3.04848 D8 0.99237 -0.00003 0.00000 0.00213 0.00200 0.99437 D9 -1.02306 -0.00005 0.00000 0.00515 0.00562 -1.01744 D10 1.21575 0.00003 0.00000 0.00007 0.00012 1.21587 D11 -0.96108 0.00002 0.00000 0.00022 0.00024 -0.96084 D12 -2.96059 0.00002 0.00000 0.00046 0.00048 -2.96011 D13 3.00498 -0.00001 0.00000 0.00196 0.00199 3.00697 D14 0.82815 -0.00002 0.00000 0.00211 0.00211 0.83026 D15 -1.17136 -0.00002 0.00000 0.00235 0.00235 -1.16901 D16 -0.55719 -0.00001 0.00000 0.00284 0.00286 -0.55433 D17 -2.73402 -0.00001 0.00000 0.00298 0.00299 -2.73104 D18 1.54966 -0.00002 0.00000 0.00323 0.00322 1.55288 D19 1.74890 0.00003 0.00000 0.00199 0.00207 1.75097 D20 -1.14653 0.00004 0.00000 -0.00130 -0.00119 -1.14772 D21 -0.09111 -0.00001 0.00000 0.00227 0.00228 -0.08883 D22 -2.98654 0.00000 0.00000 -0.00103 -0.00097 -2.98752 D23 -2.79973 -0.00001 0.00000 0.00156 0.00152 -2.79820 D24 0.58802 0.00000 0.00000 -0.00174 -0.00173 0.58629 D25 -3.10909 0.00000 0.00000 -0.00009 0.00009 -3.10900 D26 0.93436 -0.00004 0.00000 -0.00045 -0.00045 0.93391 D27 -1.09366 0.00002 0.00000 -0.00300 -0.00341 -1.09707 D28 1.12873 0.00001 0.00000 0.00009 0.00018 1.12891 D29 -1.11101 -0.00003 0.00000 -0.00027 -0.00036 -1.11137 D30 -3.13903 0.00003 0.00000 -0.00282 -0.00332 3.14083 D31 -0.99249 0.00003 0.00000 -0.00026 -0.00014 -0.99262 D32 3.05096 0.00000 0.00000 -0.00062 -0.00068 3.05028 D33 1.02294 0.00005 0.00000 -0.00317 -0.00363 1.01930 D34 0.96092 -0.00002 0.00000 0.00170 0.00167 0.96259 D35 2.96042 -0.00002 0.00000 0.00160 0.00158 2.96199 D36 -1.21591 -0.00003 0.00000 0.00191 0.00186 -1.21406 D37 -0.82823 0.00002 0.00000 -0.00085 -0.00086 -0.82909 D38 1.17126 0.00002 0.00000 -0.00095 -0.00095 1.17031 D39 -3.00507 0.00001 0.00000 -0.00064 -0.00067 -3.00574 D40 2.73370 0.00001 0.00000 0.00137 0.00137 2.73507 D41 -1.54999 0.00002 0.00000 0.00127 0.00128 -1.54871 D42 0.55687 0.00001 0.00000 0.00158 0.00156 0.55842 D43 1.14653 -0.00005 0.00000 0.00166 0.00155 1.14808 D44 -1.74893 -0.00003 0.00000 -0.00117 -0.00125 -1.75018 D45 2.98645 0.00000 0.00000 0.00220 0.00215 2.98860 D46 0.09099 0.00001 0.00000 -0.00064 -0.00065 0.09034 D47 -0.58787 -0.00001 0.00000 -0.00028 -0.00029 -0.58816 D48 2.79986 0.00001 0.00000 -0.00312 -0.00309 2.79677 D49 0.00007 0.00000 0.00000 -0.00108 -0.00108 -0.00102 D50 1.76908 -0.00014 0.00000 -0.00074 -0.00075 1.76832 D51 -1.95065 -0.00019 0.00000 0.00489 0.00471 -1.94594 D52 -1.76921 0.00014 0.00000 0.00228 0.00230 -1.76691 D53 -0.00020 0.00000 0.00000 0.00263 0.00263 0.00243 D54 2.56326 -0.00005 0.00000 0.00825 0.00809 2.57135 D55 1.95085 0.00019 0.00000 -0.00771 -0.00754 1.94331 D56 -2.56333 0.00005 0.00000 -0.00737 -0.00721 -2.57054 D57 0.00013 0.00000 0.00000 -0.00174 -0.00175 -0.00161 D58 1.97142 0.00013 0.00000 0.07491 0.07478 2.04620 D59 -2.65084 0.00005 0.00000 0.07029 0.07037 -2.58047 D60 -0.01629 0.00006 0.00000 0.07840 0.07834 0.06205 D61 -1.97152 -0.00012 0.00000 -0.07373 -0.07361 -2.04513 D62 0.01608 -0.00006 0.00000 -0.07564 -0.07559 -0.05950 D63 2.65093 -0.00005 0.00000 -0.07155 -0.07164 2.57929 D64 0.00019 0.00000 0.00000 -0.00263 -0.00263 -0.00244 D65 2.16959 0.00002 0.00000 -0.00289 -0.00288 2.16672 D66 -2.09521 0.00002 0.00000 -0.00301 -0.00300 -2.09821 D67 -2.16920 -0.00002 0.00000 -0.00241 -0.00243 -2.17163 D68 0.00020 0.00000 0.00000 -0.00267 -0.00267 -0.00247 D69 2.01858 0.00000 0.00000 -0.00280 -0.00280 2.01578 D70 2.09563 -0.00002 0.00000 -0.00257 -0.00258 2.09304 D71 -2.01816 0.00000 0.00000 -0.00283 -0.00283 -2.02099 D72 0.00022 0.00000 0.00000 -0.00295 -0.00295 -0.00273 D73 -0.00004 0.00000 0.00000 0.00047 0.00047 0.00043 D74 2.89618 -0.00002 0.00000 0.00330 0.00326 2.89944 D75 -2.89624 0.00002 0.00000 -0.00280 -0.00276 -2.89901 D76 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D77 0.02593 -0.00010 0.00000 -0.12371 -0.12364 -0.09771 D78 -2.05883 -0.00015 0.00000 -0.12136 -0.12102 -2.17985 D79 2.11046 -0.00018 0.00000 -0.12018 -0.12049 1.98997 D80 -0.02585 0.00009 0.00000 0.12267 0.12260 0.09675 D81 2.05893 0.00015 0.00000 0.12004 0.11971 2.17864 D82 -2.11038 0.00017 0.00000 0.11915 0.11946 -1.99092 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.274634 0.001800 NO RMS Displacement 0.035751 0.001200 NO Predicted change in Energy=-7.339893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199406 0.717941 0.064221 2 6 0 -1.201627 3.449787 0.063102 3 6 0 -3.002187 1.392448 -1.204673 4 1 0 -2.652257 0.742143 -1.993496 5 6 0 -3.001072 2.775243 -1.205051 6 1 0 -2.651718 3.423697 -1.995744 7 1 0 -1.337802 4.528128 0.008984 8 1 0 -1.335118 -0.360463 0.010381 9 6 0 -0.175310 2.862902 -0.883841 10 1 0 -0.324983 3.256849 -1.897215 11 1 0 0.815032 3.222998 -0.576153 12 6 0 -0.175405 1.305541 -0.884586 13 1 0 -0.327630 0.912467 -1.897945 14 1 0 0.815784 0.945123 -0.579932 15 6 0 -1.536276 1.378819 1.232034 16 1 0 -2.006350 0.838002 2.048825 17 6 0 -1.537223 2.789341 1.231726 18 1 0 -2.007981 3.329968 2.048232 19 8 0 -4.097007 0.936848 -0.480954 20 8 0 -4.096807 3.232535 -0.483029 21 6 0 -4.840823 2.085240 -0.090099 22 1 0 -4.975047 2.086012 0.997841 23 1 0 -5.823051 2.084898 -0.591661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731847 0.000000 3 C 2.305444 3.013621 0.000000 4 H 2.519040 3.696655 1.080551 0.000000 5 C 3.014887 2.302439 1.382796 2.208351 0.000000 6 H 3.697807 2.518390 2.207849 2.681555 1.080619 7 H 3.813099 1.088251 3.751750 4.480111 2.704247 8 H 1.088243 3.812952 2.707059 2.639340 3.753042 9 C 2.558994 1.514748 3.202562 3.444447 2.845310 10 H 3.325342 2.156055 3.335120 3.427713 2.805795 11 H 3.277704 2.127673 4.279850 4.492838 3.893411 12 C 1.514624 2.559109 2.846174 2.771623 3.201112 13 H 2.155905 3.323788 2.804329 2.332815 3.331265 14 H 2.127801 3.279754 3.894523 3.750557 4.278844 15 C 1.383484 2.401521 2.843699 3.472005 3.167809 16 H 2.145746 3.378179 3.447368 4.094721 3.915365 17 C 2.401643 1.383653 3.167566 3.979495 2.842699 18 H 3.378280 2.145997 3.914565 4.842261 3.446418 19 O 2.956557 3.872220 1.389234 2.100713 2.259444 20 O 3.875254 2.954239 2.259398 3.251198 1.389628 21 C 3.892716 3.889629 2.258942 3.196350 2.259183 22 H 4.122952 4.119748 3.037149 4.018636 3.037162 23 H 4.865886 4.863044 2.968593 3.717804 2.969240 6 7 8 9 10 6 H 0.000000 7 H 2.639143 0.000000 8 H 4.480830 4.888591 0.000000 9 C 2.771897 2.218445 3.540462 0.000000 10 H 2.334789 2.505104 4.212391 1.097507 0.000000 11 H 3.751516 2.584655 4.219995 1.097779 1.745275 12 C 3.442875 3.540438 2.218438 1.557362 2.203496 13 H 3.423043 4.210680 2.505412 2.203589 2.344384 14 H 4.491261 4.221691 2.584454 2.180025 2.894938 15 C 3.980489 3.384285 2.134948 2.920901 3.845313 16 H 4.843640 4.269067 2.458073 4.006676 4.924332 17 C 3.472905 2.135005 3.384346 2.517110 3.387973 18 H 4.095964 2.458304 4.269059 3.489109 4.290032 19 O 3.250826 4.555277 3.090705 4.387677 4.649340 20 O 2.100745 3.087515 4.558510 3.959219 4.028296 21 C 3.196112 4.271847 4.275690 4.796019 5.003114 22 H 4.018559 4.491250 4.495487 5.213613 5.601367 23 H 3.717685 5.142723 5.146240 5.708558 5.771195 11 12 13 14 15 11 H 0.000000 12 C 2.180077 0.000000 13 H 2.896785 1.097531 0.000000 14 H 2.277878 1.097803 1.745171 0.000000 15 C 3.492733 2.517424 3.387489 3.000584 0.000000 16 H 4.531987 3.489391 4.289596 3.858274 1.086553 17 C 2.998264 2.921471 3.844556 3.495696 1.410523 18 H 3.855936 4.007251 4.923433 4.535238 2.166948 19 O 5.418826 3.959523 4.026991 4.913796 3.112397 20 O 4.912731 4.387704 4.646654 5.419889 3.596390 21 C 5.789598 4.796381 5.001261 5.791115 3.628650 22 H 6.106981 5.214330 5.600113 6.109397 3.518539 23 H 6.734958 5.708687 5.768936 6.735975 4.711778 16 17 18 19 20 16 H 0.000000 17 C 2.166899 0.000000 18 H 2.491966 1.086541 0.000000 19 O 3.283352 3.594093 4.060522 0.000000 20 O 4.063752 3.112600 3.283286 2.295688 0.000000 21 C 3.763620 3.627225 3.761224 1.422966 1.422758 22 H 3.387515 3.516819 3.384410 2.068422 2.068525 23 H 4.805634 4.710553 4.803539 2.075934 2.075762 21 22 23 21 C 0.000000 22 H 1.096189 0.000000 23 H 1.102876 1.801563 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099035 1.366189 0.288613 2 6 0 -1.095549 -1.365654 0.291097 3 6 0 0.754231 0.690976 -0.904938 4 1 0 0.436427 1.340107 -1.708194 5 6 0 0.753750 -0.691819 -0.903584 6 1 0 0.437179 -1.341448 -1.707015 7 1 0 -0.956801 -2.443994 0.243956 8 1 0 -0.961725 2.444592 0.238959 9 6 0 -2.082710 -0.780481 -0.697613 10 1 0 -1.891713 -1.175636 -1.703543 11 1 0 -3.084601 -1.140681 -0.430050 12 6 0 -2.083281 0.776878 -0.700355 13 1 0 -1.890086 1.168744 -1.707177 14 1 0 -3.086217 1.137187 -0.436784 15 6 0 -0.809711 0.706959 1.470026 16 1 0 -0.373535 1.249044 2.304587 17 6 0 -0.808122 -0.703562 1.471570 18 1 0 -0.370767 -1.242920 2.307264 19 8 0 1.818464 1.148038 -0.137818 20 8 0 1.819374 -1.147649 -0.136948 21 6 0 2.546257 0.000514 0.284482 22 1 0 2.636061 0.001186 1.376987 23 1 0 3.548097 0.000710 -0.176660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9395927 0.9984454 0.9294454 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7243588321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000563 0.000566 -0.000211 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=329172976. 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) = -500.508206252 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032347 -0.000052620 0.000084604 2 6 0.000028588 0.000028493 0.000142079 3 6 0.000181445 -0.000033703 -0.000485426 4 1 0.000150958 0.000027063 0.000051962 5 6 0.000025800 0.000035874 -0.000559146 6 1 0.000173520 -0.000020832 0.000075324 7 1 -0.000038481 -0.000012497 -0.000009312 8 1 -0.000016223 0.000007912 0.000004461 9 6 -0.000202842 -0.000055670 -0.000058153 10 1 -0.000007992 -0.000016041 0.000000192 11 1 0.000003055 0.000022411 0.000030372 12 6 -0.000155127 0.000064925 -0.000054768 13 1 -0.000007464 0.000016982 0.000003738 14 1 -0.000002096 -0.000023494 0.000029691 15 6 0.000095829 -0.000144286 -0.000087225 16 1 -0.000112158 0.000002097 -0.000053073 17 6 0.000082648 0.000161551 -0.000138172 18 1 -0.000121707 -0.000003840 -0.000055905 19 8 -0.000158157 -0.000391990 0.000699624 20 8 -0.000045958 0.000415792 0.000706018 21 6 -0.000066444 -0.000027493 0.000148661 22 1 0.000062137 0.000003592 -0.000207112 23 1 0.000163018 -0.000004223 -0.000268435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706018 RMS 0.000186552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396599 RMS 0.000092022 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00007 0.00022 0.00189 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02275 Eigenvalues --- 0.02362 0.02510 0.02790 0.03173 0.03469 Eigenvalues --- 0.03553 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05133 0.05422 0.07104 0.07153 0.07366 Eigenvalues --- 0.07439 0.07815 0.08406 0.09129 0.09409 Eigenvalues --- 0.09464 0.09953 0.10476 0.10867 0.11676 Eigenvalues --- 0.11717 0.12609 0.14480 0.18537 0.18943 Eigenvalues --- 0.23391 0.25296 0.25723 0.25909 0.28471 Eigenvalues --- 0.29586 0.29775 0.30246 0.31295 0.31678 Eigenvalues --- 0.31916 0.32521 0.33676 0.35079 0.35086 Eigenvalues --- 0.35789 0.35865 0.37335 0.38570 0.38905 Eigenvalues --- 0.41340 0.41540 0.43667 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 0.56243 0.56224 0.17341 -0.17335 0.15163 D59 R10 D24 D47 D16 1 -0.15152 -0.12469 -0.11789 0.11786 0.11219 RFO step: Lambda0=1.069077188D-10 Lambda=-4.12654133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05969027 RMS(Int)= 0.03300393 Iteration 2 RMS(Cart)= 0.04456770 RMS(Int)= 0.00460237 Iteration 3 RMS(Cart)= 0.00276589 RMS(Int)= 0.00389019 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00389019 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00389019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35666 -0.00025 0.00000 -0.04790 -0.04825 4.30841 R2 2.05648 -0.00001 0.00000 0.00025 0.00025 2.05674 R3 2.86223 -0.00007 0.00000 0.00030 0.00120 2.86343 R4 2.61441 -0.00011 0.00000 0.00050 0.00002 2.61443 R5 4.35098 -0.00025 0.00000 0.00870 0.00827 4.35925 R6 2.05650 -0.00001 0.00000 0.00004 0.00004 2.05654 R7 2.86246 -0.00009 0.00000 -0.00197 -0.00110 2.86136 R8 2.61473 -0.00015 0.00000 -0.00285 -0.00331 2.61142 R9 2.04195 -0.00001 0.00000 0.00193 0.00193 2.04388 R10 2.61310 0.00016 0.00000 0.00118 0.00072 2.61382 R11 2.62527 0.00040 0.00000 0.01010 0.01067 2.63594 R12 2.04207 -0.00001 0.00000 0.00067 0.00067 2.04274 R13 2.62602 0.00033 0.00000 0.00264 0.00261 2.62863 R14 2.07399 0.00000 0.00000 0.00036 0.00036 2.07435 R15 2.07450 0.00002 0.00000 0.00043 0.00043 2.07493 R16 2.94299 0.00002 0.00000 -0.00054 0.00175 2.94473 R17 2.07403 -0.00001 0.00000 0.00010 0.00010 2.07413 R18 2.07455 0.00001 0.00000 -0.00009 -0.00009 2.07446 R19 2.05329 0.00001 0.00000 -0.00094 -0.00094 2.05234 R20 2.66550 0.00016 0.00000 -0.00028 -0.00126 2.66424 R21 2.05327 0.00001 0.00000 -0.00069 -0.00069 2.05257 R22 2.68902 0.00006 0.00000 -0.00689 -0.00733 2.68168 R23 2.68862 0.00010 0.00000 -0.00263 -0.00355 2.68507 R24 2.07150 -0.00021 0.00000 -0.00705 -0.00705 2.06444 R25 2.08413 -0.00002 0.00000 0.00988 0.00988 2.09402 A1 1.73674 0.00001 0.00000 0.00053 0.00079 1.73753 A2 1.64124 -0.00004 0.00000 0.01173 0.01050 1.65174 A3 1.70563 -0.00004 0.00000 -0.00466 -0.00383 1.70180 A4 2.02390 0.00003 0.00000 -0.00141 -0.00031 2.02360 A5 2.07689 0.00000 0.00000 -0.00162 -0.00232 2.07458 A6 2.10375 -0.00001 0.00000 -0.00003 -0.00040 2.10335 A7 1.73667 0.00000 0.00000 0.00037 0.00067 1.73734 A8 1.64256 -0.00004 0.00000 0.00062 -0.00063 1.64193 A9 1.70701 -0.00004 0.00000 -0.01769 -0.01686 1.69015 A10 2.02374 0.00003 0.00000 0.00064 0.00173 2.02547 A11 2.07673 0.00000 0.00000 0.00033 -0.00047 2.07626 A12 2.10296 0.00000 0.00000 0.00635 0.00593 2.10889 A13 1.54328 0.00000 0.00000 0.00755 0.00699 1.55026 A14 1.86721 0.00001 0.00000 0.00818 0.00835 1.87556 A15 1.80655 -0.00017 0.00000 -0.02896 -0.02439 1.78216 A16 2.21601 -0.00002 0.00000 -0.00125 0.00020 2.21620 A17 2.02433 0.00006 0.00000 0.01455 0.01820 2.04253 A18 1.90575 0.00004 0.00000 -0.00695 -0.01371 1.89204 A19 1.86863 0.00001 0.00000 -0.00623 -0.00590 1.86273 A20 1.54534 -0.00001 0.00000 -0.01162 -0.01204 1.53330 A21 1.80664 -0.00019 0.00000 -0.03158 -0.02726 1.77938 A22 2.21497 -0.00001 0.00000 0.00897 0.01024 2.22521 A23 1.90530 0.00006 0.00000 -0.00197 -0.00936 1.89593 A24 2.02375 0.00005 0.00000 0.02031 0.02366 2.04741 A25 1.92384 0.00000 0.00000 -0.00114 -0.00104 1.92280 A26 1.88486 -0.00004 0.00000 0.00170 0.00181 1.88667 A27 1.96894 0.00003 0.00000 -0.00012 -0.00046 1.96848 A28 1.83805 0.00001 0.00000 -0.00095 -0.00100 1.83705 A29 1.93745 -0.00001 0.00000 0.00033 0.00060 1.93806 A30 1.90520 -0.00001 0.00000 0.00018 0.00011 1.90531 A31 1.96892 0.00002 0.00000 -0.00025 -0.00056 1.96837 A32 1.92375 0.00000 0.00000 -0.00104 -0.00094 1.92282 A33 1.88516 -0.00003 0.00000 -0.00012 -0.00004 1.88512 A34 1.93756 0.00000 0.00000 -0.00058 -0.00032 1.93724 A35 1.90511 0.00000 0.00000 0.00128 0.00120 1.90631 A36 1.83784 0.00001 0.00000 0.00083 0.00079 1.83862 A37 2.09684 -0.00003 0.00000 0.00080 0.00051 2.09735 A38 2.06880 0.00001 0.00000 -0.00195 -0.00133 2.06746 A39 2.09164 0.00001 0.00000 0.00008 -0.00033 2.09130 A40 2.06842 0.00002 0.00000 0.00159 0.00224 2.07066 A41 2.09702 -0.00003 0.00000 -0.00063 -0.00093 2.09609 A42 2.09173 0.00000 0.00000 -0.00088 -0.00130 2.09043 A43 1.86541 -0.00023 0.00000 -0.01416 -0.03968 1.82573 A44 1.86552 -0.00022 0.00000 -0.01538 -0.04211 1.82341 A45 1.87714 0.00033 0.00000 -0.00573 -0.02718 1.84996 A46 1.91472 -0.00012 0.00000 -0.00394 0.00210 1.91682 A47 1.91811 -0.00014 0.00000 0.00564 0.01014 1.92825 A48 1.91512 -0.00012 0.00000 -0.00807 -0.00201 1.91311 A49 1.91812 -0.00014 0.00000 0.00553 0.01006 1.92819 A50 1.92016 0.00018 0.00000 0.00626 0.00595 1.92612 D1 -0.93231 -0.00002 0.00000 -0.00103 -0.00118 -0.93349 D2 3.11055 -0.00001 0.00000 -0.00417 -0.00582 3.10473 D3 1.09873 0.00002 0.00000 0.01335 0.01710 1.11583 D4 1.11286 0.00000 0.00000 0.00024 0.00104 1.11390 D5 -1.12747 0.00002 0.00000 -0.00289 -0.00361 -1.13108 D6 -3.13928 0.00004 0.00000 0.01463 0.01931 -3.11997 D7 -3.04848 -0.00002 0.00000 0.00182 0.00211 -3.04638 D8 0.99437 0.00000 0.00000 -0.00132 -0.00254 0.99183 D9 -1.01744 0.00002 0.00000 0.01620 0.02038 -0.99706 D10 1.21587 0.00000 0.00000 -0.00890 -0.00852 1.20734 D11 -0.96084 -0.00001 0.00000 -0.00716 -0.00698 -0.96782 D12 -2.96011 -0.00001 0.00000 -0.00753 -0.00740 -2.96751 D13 3.00697 -0.00001 0.00000 -0.00252 -0.00227 3.00470 D14 0.83026 -0.00002 0.00000 -0.00078 -0.00072 0.82954 D15 -1.16901 -0.00002 0.00000 -0.00115 -0.00114 -1.17015 D16 -0.55433 0.00007 0.00000 -0.01064 -0.01041 -0.56474 D17 -2.73104 0.00006 0.00000 -0.00889 -0.00886 -2.73990 D18 1.55288 0.00006 0.00000 -0.00927 -0.00928 1.54359 D19 1.75097 -0.00004 0.00000 -0.01242 -0.01172 1.73925 D20 -1.14772 0.00000 0.00000 -0.00748 -0.00639 -1.15411 D21 -0.08883 -0.00003 0.00000 -0.00971 -0.00964 -0.09847 D22 -2.98752 0.00001 0.00000 -0.00478 -0.00431 -2.99183 D23 -2.79820 -0.00011 0.00000 -0.00142 -0.00175 -2.79996 D24 0.58629 -0.00007 0.00000 0.00352 0.00357 0.58986 D25 -3.10900 0.00001 0.00000 -0.00667 -0.00503 -3.11402 D26 0.93391 0.00002 0.00000 -0.01061 -0.01036 0.92355 D27 -1.09707 -0.00001 0.00000 -0.02575 -0.02967 -1.12674 D28 1.12891 -0.00001 0.00000 -0.00753 -0.00678 1.12213 D29 -1.11137 0.00000 0.00000 -0.01147 -0.01211 -1.12349 D30 3.14083 -0.00003 0.00000 -0.02661 -0.03142 3.10941 D31 -0.99262 0.00000 0.00000 -0.01117 -0.00996 -1.00259 D32 3.05028 0.00001 0.00000 -0.01511 -0.01530 3.03499 D33 1.01930 -0.00002 0.00000 -0.03025 -0.03461 0.98470 D34 0.96259 0.00001 0.00000 -0.00149 -0.00165 0.96094 D35 2.96199 0.00000 0.00000 -0.00228 -0.00239 2.95961 D36 -1.21406 -0.00001 0.00000 -0.00097 -0.00130 -1.21536 D37 -0.82909 0.00003 0.00000 -0.00234 -0.00239 -0.83148 D38 1.17031 0.00003 0.00000 -0.00313 -0.00313 1.16718 D39 -3.00574 0.00001 0.00000 -0.00182 -0.00205 -3.00778 D40 2.73507 -0.00006 0.00000 -0.02070 -0.02077 2.71430 D41 -1.54871 -0.00006 0.00000 -0.02149 -0.02151 -1.57022 D42 0.55842 -0.00007 0.00000 -0.02017 -0.02043 0.53799 D43 1.14808 0.00001 0.00000 0.00501 0.00384 1.15192 D44 -1.75018 0.00005 0.00000 0.00476 0.00399 -1.74619 D45 2.98860 -0.00001 0.00000 -0.00530 -0.00577 2.98283 D46 0.09034 0.00002 0.00000 -0.00555 -0.00562 0.08472 D47 -0.58816 0.00008 0.00000 0.01374 0.01372 -0.57444 D48 2.79677 0.00012 0.00000 0.01349 0.01387 2.81064 D49 -0.00102 0.00000 0.00000 0.00728 0.00729 0.00627 D50 1.76832 -0.00001 0.00000 -0.00922 -0.00904 1.75928 D51 -1.94594 0.00019 0.00000 0.04781 0.04565 -1.90028 D52 -1.76691 0.00000 0.00000 -0.00898 -0.00911 -1.77602 D53 0.00243 -0.00002 0.00000 -0.02548 -0.02544 -0.02301 D54 2.57135 0.00019 0.00000 0.03155 0.02926 2.60061 D55 1.94331 -0.00018 0.00000 -0.02539 -0.02309 1.92022 D56 -2.57054 -0.00019 0.00000 -0.04189 -0.03942 -2.60995 D57 -0.00161 0.00002 0.00000 0.01514 0.01528 0.01367 D58 2.04620 0.00001 0.00000 0.21745 0.21439 2.26060 D59 -2.58047 -0.00007 0.00000 0.21547 0.21467 -2.36580 D60 0.06205 0.00006 0.00000 0.22509 0.22186 0.28390 D61 -2.04513 -0.00002 0.00000 -0.22571 -0.22231 -2.26745 D62 -0.05950 -0.00009 0.00000 -0.24895 -0.24541 -0.30491 D63 2.57929 0.00007 0.00000 -0.20204 -0.20056 2.37874 D64 -0.00244 0.00000 0.00000 0.01766 0.01764 0.01521 D65 2.16672 0.00002 0.00000 0.01566 0.01575 2.18246 D66 -2.09821 0.00003 0.00000 0.01710 0.01723 -2.08098 D67 -2.17163 -0.00002 0.00000 0.01900 0.01890 -2.15273 D68 -0.00247 0.00000 0.00000 0.01700 0.01700 0.01453 D69 2.01578 0.00001 0.00000 0.01843 0.01848 2.03426 D70 2.09304 -0.00002 0.00000 0.01986 0.01971 2.11275 D71 -2.02099 -0.00001 0.00000 0.01785 0.01781 -2.00318 D72 -0.00273 0.00000 0.00000 0.01929 0.01929 0.01656 D73 0.00043 -0.00001 0.00000 -0.00563 -0.00562 -0.00520 D74 2.89944 -0.00005 0.00000 -0.00534 -0.00572 2.89372 D75 -2.89901 0.00004 0.00000 -0.00081 -0.00044 -2.89944 D76 0.00001 0.00000 0.00000 -0.00053 -0.00054 -0.00053 D77 -0.09771 -0.00013 0.00000 -0.37521 -0.37310 -0.47081 D78 -2.17985 -0.00012 0.00000 -0.35991 -0.35618 -2.53603 D79 1.98997 -0.00018 0.00000 -0.36874 -0.37153 1.61844 D80 0.09675 0.00014 0.00000 0.38418 0.38201 0.47876 D81 2.17864 0.00013 0.00000 0.37152 0.36781 2.54645 D82 -1.99092 0.00019 0.00000 0.37765 0.38039 -1.61053 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.700045 0.001800 NO RMS Displacement 0.101314 0.001200 NO Predicted change in Energy=-4.429329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179237 0.721773 0.067225 2 6 0 -1.161769 3.453166 0.072434 3 6 0 -3.009836 1.392483 -1.114747 4 1 0 -2.698687 0.743489 -1.922086 5 6 0 -3.019392 2.775624 -1.115664 6 1 0 -2.701180 3.435290 -1.910702 7 1 0 -1.299763 4.531546 0.023499 8 1 0 -1.318825 -0.356579 0.019914 9 6 0 -0.179728 2.862836 -0.917422 10 1 0 -0.376001 3.253752 -1.924203 11 1 0 0.824393 3.223555 -0.658122 12 6 0 -0.180717 1.304559 -0.912231 13 1 0 -0.362902 0.908057 -1.919348 14 1 0 0.817923 0.943414 -0.634101 15 6 0 -1.473728 1.382226 1.246691 16 1 0 -1.923222 0.844040 2.076043 17 6 0 -1.467419 2.792068 1.246819 18 1 0 -1.912792 3.333349 2.076537 19 8 0 -4.057739 0.945340 -0.309979 20 8 0 -4.058080 3.213341 -0.300532 21 6 0 -4.899529 2.077472 -0.156777 22 1 0 -5.345496 2.075350 0.840505 23 1 0 -5.690540 2.080321 -0.932787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731454 0.000000 3 C 2.279913 3.011838 0.000000 4 H 2.503309 3.698996 1.081574 0.000000 5 C 3.000617 2.306817 1.383174 2.209692 0.000000 6 H 3.686690 2.510565 2.214018 2.691826 1.080973 7 H 3.811930 1.088274 3.751490 4.482373 2.708890 8 H 1.088378 3.813343 2.684435 2.624030 3.740610 9 C 2.559824 1.514169 3.195370 3.441821 2.847911 10 H 3.319923 2.154937 3.325151 3.419984 2.805327 11 H 3.286270 2.128678 4.273481 4.490035 3.896751 12 C 1.515261 2.559012 2.837720 2.770338 3.203668 13 H 2.155824 3.329109 2.808614 2.341576 3.345244 14 H 2.128293 3.273718 3.883867 3.750389 4.279473 15 C 1.383497 2.401040 2.817113 3.456828 3.148232 16 H 2.145650 3.376655 3.415063 4.073879 3.888393 17 C 2.400128 1.381902 3.148791 3.969213 2.826697 18 H 3.375762 2.143553 3.892911 4.828456 3.424291 19 O 2.911707 3.849945 1.394879 2.118173 2.253272 20 O 3.825035 2.930058 2.253283 3.252315 1.391010 21 C 3.965938 3.989476 2.226624 3.120822 2.223015 22 H 4.448353 4.471228 3.121637 4.051093 3.118932 23 H 4.816381 4.837865 2.773518 3.423013 2.766210 6 7 8 9 10 6 H 0.000000 7 H 2.628095 0.000000 8 H 4.473975 4.888164 0.000000 9 C 2.769842 2.219099 3.541296 0.000000 10 H 2.332294 2.505921 4.207493 1.097700 0.000000 11 H 3.747459 2.586017 4.227348 1.098004 1.744940 12 C 3.448143 3.541370 2.218911 1.558286 2.204898 13 H 3.443040 4.216876 2.504762 2.204217 2.345737 14 H 4.497026 4.218024 2.585229 2.181688 2.903012 15 C 3.961167 3.382999 2.133640 2.924043 3.842159 16 H 4.818084 4.266068 2.456511 4.009506 4.919611 17 C 3.450483 2.133167 3.382507 2.519344 3.385221 18 H 4.065713 2.454882 4.265918 3.491229 4.286488 19 O 3.256136 4.536355 3.050487 4.368609 4.635696 20 O 2.117330 3.074245 4.511156 3.942717 4.024382 21 C 3.122925 4.360424 4.333274 4.844780 4.996972 22 H 4.051047 4.802953 4.775115 5.513220 5.807591 23 H 3.424694 5.118780 5.094900 5.566112 5.532103 11 12 13 14 15 11 H 0.000000 12 C 2.181138 0.000000 13 H 2.891693 1.097583 0.000000 14 H 2.280277 1.097755 1.745697 0.000000 15 C 3.507159 2.517708 3.388595 2.996931 0.000000 16 H 4.548311 3.489726 4.289737 3.855986 1.086054 17 C 3.011209 2.920579 3.846306 3.489724 1.409857 18 H 3.870735 4.006096 4.924561 4.529476 2.165249 19 O 5.398766 3.939929 4.030295 4.886424 3.048148 20 O 4.895561 4.364810 4.646422 5.388807 3.525020 21 C 5.859021 4.841001 5.005514 5.848349 3.766856 22 H 6.452269 5.508279 5.814258 6.437660 3.954238 23 H 6.620179 5.564204 5.543575 6.613763 4.797809 16 17 18 19 20 16 H 0.000000 17 C 2.165683 0.000000 18 H 2.489330 1.086174 0.000000 19 O 3.203049 3.541720 3.999856 0.000000 20 O 3.977350 3.046849 3.204235 2.268021 0.000000 21 C 3.919852 3.776255 3.935164 1.419086 1.420879 22 H 3.841176 3.964625 3.859248 2.063699 2.062626 23 H 4.977361 4.805415 4.989738 2.083773 2.085283 21 22 23 21 C 0.000000 22 H 1.092456 0.000000 23 H 1.108106 1.806556 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094592 1.363608 0.288885 2 6 0 -1.122418 -1.367645 0.270823 3 6 0 0.759470 0.695518 -0.857462 4 1 0 0.468902 1.352402 -1.666087 5 6 0 0.763856 -0.687595 -0.869751 6 1 0 0.461042 -1.339390 -1.677199 7 1 0 -0.987409 -2.446117 0.215953 8 1 0 -0.949936 2.441757 0.253741 9 6 0 -2.079840 -0.765267 -0.735750 10 1 0 -1.862555 -1.148592 -1.741133 11 1 0 -3.090858 -1.124166 -0.501984 12 6 0 -2.073122 0.792898 -0.717486 13 1 0 -1.866960 1.197016 -1.716924 14 1 0 -3.076375 1.155655 -0.458725 15 6 0 -0.829048 0.692245 1.469065 16 1 0 -0.396210 1.221762 2.312732 17 6 0 -0.840646 -0.717514 1.457241 18 1 0 -0.415986 -1.267404 2.292141 19 8 0 1.790772 1.131844 -0.025761 20 8 0 1.782394 -1.136141 -0.035307 21 6 0 2.624669 -0.004825 0.136725 22 1 0 3.048213 -0.012727 1.143705 23 1 0 3.432831 -0.004355 -0.621413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9694644 0.9968122 0.9246690 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6614144137 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004669 0.000932 0.001835 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.507879206 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174148 -0.000135919 0.000018685 2 6 -0.000335014 0.000337701 -0.000519314 3 6 0.001361091 -0.001626260 -0.000995666 4 1 0.000072037 -0.000007033 0.000017625 5 6 0.003340901 0.001566798 -0.000482636 6 1 -0.000110968 -0.000071059 -0.000164483 7 1 0.000235509 0.000011275 0.000003237 8 1 0.000031897 0.000033895 -0.000108475 9 6 0.000048147 -0.000463306 0.000000736 10 1 -0.000050465 -0.000126765 0.000105140 11 1 -0.000139978 -0.000001739 0.000071696 12 6 -0.000404843 0.000392155 -0.000013387 13 1 -0.000022196 0.000121036 0.000079604 14 1 -0.000091055 0.000015439 0.000093160 15 6 0.000166522 -0.000209510 0.000085845 16 1 -0.000187957 0.000019227 -0.000058651 17 6 0.000294841 0.000056413 0.000634305 18 1 -0.000113190 -0.000004590 -0.000039363 19 8 -0.003673264 -0.001854469 -0.000999841 20 8 -0.005193983 0.001656920 -0.001103343 21 6 0.001634105 0.000325217 0.002715769 22 1 0.000773675 -0.000143381 0.000475855 23 1 0.002190039 0.000107956 0.000183502 ------------------------------------------------------------------- Cartesian Forces: Max 0.005193983 RMS 0.001116192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002694091 RMS 0.000532280 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00021 0.00183 0.00240 0.00408 Eigenvalues --- 0.01336 0.01434 0.01493 0.01592 0.02275 Eigenvalues --- 0.02360 0.02510 0.02791 0.03173 0.03466 Eigenvalues --- 0.03552 0.03984 0.04262 0.04613 0.05128 Eigenvalues --- 0.05133 0.05421 0.07104 0.07153 0.07365 Eigenvalues --- 0.07440 0.07815 0.08406 0.09125 0.09291 Eigenvalues --- 0.09467 0.09907 0.10476 0.10858 0.11675 Eigenvalues --- 0.11715 0.12491 0.14470 0.18462 0.18915 Eigenvalues --- 0.22698 0.25194 0.25312 0.25720 0.28394 Eigenvalues --- 0.28471 0.29730 0.30241 0.31290 0.31673 Eigenvalues --- 0.31687 0.32529 0.33681 0.35076 0.35082 Eigenvalues --- 0.35788 0.35865 0.36882 0.38567 0.38840 Eigenvalues --- 0.41309 0.41327 0.43664 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D59 1 0.56308 0.56181 -0.17388 0.17337 -0.15472 D63 R10 D47 D24 D16 1 0.15364 -0.12389 0.11801 -0.11795 0.11225 RFO step: Lambda0=8.325429534D-06 Lambda=-1.40821226D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05485081 RMS(Int)= 0.00359882 Iteration 2 RMS(Cart)= 0.00435927 RMS(Int)= 0.00117299 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00117298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30841 -0.00022 0.00000 0.03500 0.03492 4.34333 R2 2.05674 -0.00003 0.00000 -0.00031 -0.00031 2.05643 R3 2.86343 -0.00027 0.00000 -0.00218 -0.00189 2.86154 R4 2.61443 0.00024 0.00000 -0.00065 -0.00083 2.61360 R5 4.35925 -0.00021 0.00000 -0.01047 -0.01060 4.34865 R6 2.05654 -0.00002 0.00000 -0.00007 -0.00007 2.05647 R7 2.86136 -0.00011 0.00000 -0.00006 0.00020 2.86156 R8 2.61142 0.00061 0.00000 0.00243 0.00228 2.61370 R9 2.04388 0.00001 0.00000 -0.00130 -0.00130 2.04257 R10 2.61382 0.00201 0.00000 0.00170 0.00153 2.61535 R11 2.63594 0.00184 0.00000 -0.00273 -0.00252 2.63342 R12 2.04274 0.00005 0.00000 -0.00028 -0.00028 2.04246 R13 2.62863 0.00269 0.00000 0.00532 0.00524 2.63387 R14 2.07435 -0.00013 0.00000 -0.00038 -0.00038 2.07397 R15 2.07493 -0.00011 0.00000 -0.00037 -0.00037 2.07455 R16 2.94473 -0.00021 0.00000 -0.00329 -0.00258 2.94216 R17 2.07413 -0.00011 0.00000 -0.00032 -0.00032 2.07381 R18 2.07446 -0.00006 0.00000 0.00016 0.00016 2.07461 R19 2.05234 0.00002 0.00000 0.00056 0.00056 2.05290 R20 2.66424 0.00050 0.00000 0.00252 0.00219 2.66643 R21 2.05257 0.00001 0.00000 0.00033 0.00033 2.05290 R22 2.68168 -0.00030 0.00000 0.00458 0.00453 2.68621 R23 2.68507 -0.00077 0.00000 0.00048 0.00022 2.68529 R24 2.06444 0.00012 0.00000 0.00322 0.00322 2.06766 R25 2.09402 -0.00169 0.00000 -0.00755 -0.00755 2.08646 A1 1.73753 -0.00011 0.00000 -0.00167 -0.00160 1.73593 A2 1.65174 -0.00012 0.00000 -0.00582 -0.00620 1.64553 A3 1.70180 0.00019 0.00000 -0.00101 -0.00073 1.70106 A4 2.02360 0.00012 0.00000 0.00010 0.00043 2.02402 A5 2.07458 0.00010 0.00000 0.00285 0.00262 2.07719 A6 2.10335 -0.00021 0.00000 0.00062 0.00050 2.10385 A7 1.73734 0.00001 0.00000 -0.00009 0.00000 1.73734 A8 1.64193 -0.00012 0.00000 0.00065 0.00025 1.64218 A9 1.69015 0.00016 0.00000 0.00911 0.00938 1.69953 A10 2.02547 0.00014 0.00000 -0.00218 -0.00183 2.02364 A11 2.07626 0.00011 0.00000 0.00126 0.00099 2.07726 A12 2.10889 -0.00027 0.00000 -0.00313 -0.00325 2.10564 A13 1.55026 0.00028 0.00000 -0.00457 -0.00480 1.54547 A14 1.87556 -0.00016 0.00000 -0.00682 -0.00679 1.86877 A15 1.78216 0.00002 0.00000 0.00568 0.00710 1.78925 A16 2.21620 -0.00020 0.00000 0.00071 0.00119 2.21739 A17 2.04253 0.00007 0.00000 -0.01018 -0.00910 2.03343 A18 1.89204 0.00005 0.00000 0.01221 0.01018 1.90222 A19 1.86273 -0.00007 0.00000 0.00513 0.00525 1.86797 A20 1.53330 0.00034 0.00000 0.01020 0.01006 1.54336 A21 1.77938 0.00029 0.00000 0.01153 0.01274 1.79212 A22 2.22521 -0.00024 0.00000 -0.00733 -0.00695 2.21826 A23 1.89593 -0.00019 0.00000 0.00798 0.00569 1.90163 A24 2.04741 0.00017 0.00000 -0.01504 -0.01398 2.03343 A25 1.92280 -0.00004 0.00000 0.00001 0.00005 1.92284 A26 1.88667 -0.00012 0.00000 -0.00138 -0.00135 1.88532 A27 1.96848 0.00020 0.00000 0.00103 0.00091 1.96939 A28 1.83705 0.00008 0.00000 0.00085 0.00083 1.83788 A29 1.93806 -0.00007 0.00000 -0.00090 -0.00081 1.93725 A30 1.90531 -0.00005 0.00000 0.00037 0.00035 1.90566 A31 1.96837 0.00030 0.00000 0.00126 0.00118 1.96954 A32 1.92282 -0.00004 0.00000 0.00089 0.00091 1.92373 A33 1.88512 -0.00016 0.00000 -0.00102 -0.00099 1.88413 A34 1.93724 -0.00010 0.00000 -0.00026 -0.00018 1.93706 A35 1.90631 -0.00010 0.00000 -0.00078 -0.00081 1.90549 A36 1.83862 0.00009 0.00000 -0.00025 -0.00026 1.83836 A37 2.09735 -0.00004 0.00000 -0.00059 -0.00068 2.09667 A38 2.06746 0.00008 0.00000 0.00110 0.00129 2.06876 A39 2.09130 -0.00003 0.00000 -0.00045 -0.00057 2.09073 A40 2.07066 -0.00006 0.00000 -0.00181 -0.00160 2.06906 A41 2.09609 0.00001 0.00000 0.00028 0.00018 2.09627 A42 2.09043 0.00005 0.00000 0.00052 0.00038 2.09082 A43 1.82573 -0.00069 0.00000 0.03283 0.02515 1.85088 A44 1.82341 -0.00074 0.00000 0.03617 0.02789 1.85130 A45 1.84996 0.00244 0.00000 0.03010 0.02373 1.87369 A46 1.91682 -0.00034 0.00000 -0.00389 -0.00234 1.91447 A47 1.92825 -0.00148 0.00000 -0.01465 -0.01309 1.91516 A48 1.91311 -0.00019 0.00000 0.00081 0.00238 1.91549 A49 1.92819 -0.00159 0.00000 -0.01515 -0.01358 1.91461 A50 1.92612 0.00118 0.00000 0.00362 0.00347 1.92959 D1 -0.93349 -0.00004 0.00000 0.00195 0.00193 -0.93155 D2 3.10473 0.00011 0.00000 0.00448 0.00396 3.10869 D3 1.11583 0.00010 0.00000 -0.00905 -0.00792 1.10791 D4 1.11390 0.00004 0.00000 0.00040 0.00068 1.11457 D5 -1.13108 0.00018 0.00000 0.00294 0.00270 -1.12837 D6 -3.11997 0.00018 0.00000 -0.01060 -0.00918 -3.12915 D7 -3.04638 -0.00016 0.00000 -0.00033 -0.00019 -3.04657 D8 0.99183 -0.00002 0.00000 0.00221 0.00184 0.99367 D9 -0.99706 -0.00002 0.00000 -0.01133 -0.01004 -1.00711 D10 1.20734 0.00016 0.00000 0.00171 0.00184 1.20918 D11 -0.96782 0.00011 0.00000 0.00043 0.00050 -0.96732 D12 -2.96751 0.00012 0.00000 0.00083 0.00088 -2.96663 D13 3.00470 0.00000 0.00000 -0.00318 -0.00309 3.00161 D14 0.82954 -0.00005 0.00000 -0.00445 -0.00443 0.82511 D15 -1.17015 -0.00005 0.00000 -0.00405 -0.00405 -1.17420 D16 -0.56474 0.00006 0.00000 0.00637 0.00643 -0.55831 D17 -2.73990 0.00001 0.00000 0.00510 0.00510 -2.73481 D18 1.54359 0.00001 0.00000 0.00549 0.00548 1.54907 D19 1.73925 -0.00007 0.00000 0.00184 0.00205 1.74130 D20 -1.15411 -0.00007 0.00000 0.00162 0.00194 -1.15217 D21 -0.09847 -0.00008 0.00000 0.00360 0.00363 -0.09484 D22 -2.99183 -0.00009 0.00000 0.00338 0.00352 -2.98831 D23 -2.79996 -0.00014 0.00000 -0.00554 -0.00564 -2.80560 D24 0.58986 -0.00015 0.00000 -0.00576 -0.00574 0.58412 D25 -3.11402 -0.00009 0.00000 0.00067 0.00121 -3.11282 D26 0.92355 0.00006 0.00000 0.00385 0.00391 0.92746 D27 -1.12674 -0.00021 0.00000 0.01624 0.01500 -1.11175 D28 1.12213 -0.00020 0.00000 0.00278 0.00303 1.12516 D29 -1.12349 -0.00006 0.00000 0.00596 0.00574 -1.11775 D30 3.10941 -0.00032 0.00000 0.01834 0.01682 3.12623 D31 -1.00259 0.00007 0.00000 0.00441 0.00479 -0.99779 D32 3.03499 0.00022 0.00000 0.00759 0.00749 3.04248 D33 0.98470 -0.00005 0.00000 0.01998 0.01858 1.00328 D34 0.96094 -0.00006 0.00000 -0.00256 -0.00261 0.95833 D35 2.95961 -0.00006 0.00000 -0.00231 -0.00235 2.95726 D36 -1.21536 -0.00008 0.00000 -0.00215 -0.00226 -1.21762 D37 -0.83148 -0.00004 0.00000 -0.00240 -0.00241 -0.83389 D38 1.16718 -0.00004 0.00000 -0.00215 -0.00214 1.16504 D39 -3.00778 -0.00006 0.00000 -0.00199 -0.00205 -3.00984 D40 2.71430 0.00000 0.00000 0.00801 0.00799 2.72229 D41 -1.57022 0.00000 0.00000 0.00826 0.00825 -1.56197 D42 0.53799 -0.00002 0.00000 0.00842 0.00834 0.54634 D43 1.15192 -0.00003 0.00000 -0.00134 -0.00171 1.15021 D44 -1.74619 0.00000 0.00000 0.00319 0.00295 -1.74324 D45 2.98283 0.00011 0.00000 0.00441 0.00427 2.98710 D46 0.08472 0.00014 0.00000 0.00895 0.00893 0.09365 D47 -0.57444 0.00007 0.00000 -0.00711 -0.00712 -0.58156 D48 2.81064 0.00010 0.00000 -0.00257 -0.00246 2.80817 D49 0.00627 0.00001 0.00000 -0.00377 -0.00377 0.00249 D50 1.75928 0.00030 0.00000 0.01088 0.01089 1.77017 D51 -1.90028 -0.00020 0.00000 -0.02279 -0.02338 -1.92366 D52 -1.77602 -0.00014 0.00000 0.00773 0.00775 -1.76827 D53 -0.02301 0.00015 0.00000 0.02238 0.02242 -0.00059 D54 2.60061 -0.00035 0.00000 -0.01128 -0.01185 2.58877 D55 1.92022 -0.00002 0.00000 0.00509 0.00578 1.92600 D56 -2.60995 0.00027 0.00000 0.01975 0.02045 -2.58951 D57 0.01367 -0.00023 0.00000 -0.01392 -0.01382 -0.00015 D58 2.26060 -0.00116 0.00000 -0.11333 -0.11401 2.14658 D59 -2.36580 -0.00081 0.00000 -0.11823 -0.11818 -2.48398 D60 0.28390 -0.00101 0.00000 -0.11288 -0.11356 0.17034 D61 -2.26745 0.00135 0.00000 0.11998 0.12080 -2.14664 D62 -0.30491 0.00133 0.00000 0.13386 0.13473 -0.17018 D63 2.37874 0.00077 0.00000 0.10580 0.10613 2.48486 D64 0.01521 -0.00003 0.00000 -0.00748 -0.00749 0.00772 D65 2.18246 0.00006 0.00000 -0.00556 -0.00553 2.17693 D66 -2.08098 0.00005 0.00000 -0.00648 -0.00644 -2.08742 D67 -2.15273 -0.00006 0.00000 -0.00758 -0.00761 -2.16034 D68 0.01453 0.00002 0.00000 -0.00566 -0.00566 0.00887 D69 2.03426 0.00002 0.00000 -0.00658 -0.00656 2.02770 D70 2.11275 -0.00009 0.00000 -0.00831 -0.00836 2.10439 D71 -2.00318 0.00000 0.00000 -0.00639 -0.00641 -2.00959 D72 0.01656 -0.00001 0.00000 -0.00731 -0.00731 0.00925 D73 -0.00520 0.00005 0.00000 0.00618 0.00618 0.00099 D74 2.89372 0.00001 0.00000 0.00163 0.00151 2.89523 D75 -2.89944 0.00005 0.00000 0.00598 0.00609 -2.89335 D76 -0.00053 0.00001 0.00000 0.00143 0.00142 0.00090 D77 -0.47081 0.00105 0.00000 0.19658 0.19686 -0.27395 D78 -2.53603 0.00007 0.00000 0.18066 0.18165 -2.35438 D79 1.61844 -0.00021 0.00000 0.18835 0.18736 1.80580 D80 0.47876 -0.00124 0.00000 -0.20453 -0.20486 0.27391 D81 2.54645 -0.00037 0.00000 -0.19182 -0.19276 2.35368 D82 -1.61053 -0.00004 0.00000 -0.19662 -0.19567 -1.80620 Item Value Threshold Converged? Maximum Force 0.002694 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.362748 0.001800 NO RMS Displacement 0.054703 0.001200 NO Predicted change in Energy=-9.212987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186801 0.718321 0.065515 2 6 0 -1.182789 3.450915 0.066183 3 6 0 -3.005820 1.393463 -1.166539 4 1 0 -2.672796 0.743459 -1.963346 5 6 0 -3.006697 2.777446 -1.164817 6 1 0 -2.674263 3.430557 -1.959243 7 1 0 -1.318159 4.529433 0.013947 8 1 0 -1.325093 -0.359775 0.012620 9 6 0 -0.176763 2.861882 -0.900243 10 1 0 -0.349803 3.252245 -1.911270 11 1 0 0.819687 3.224643 -0.616217 12 6 0 -0.174850 1.304967 -0.896142 13 1 0 -0.337960 0.909084 -1.906582 14 1 0 0.819896 0.946342 -0.600984 15 6 0 -1.508129 1.379174 1.237214 16 1 0 -1.974304 0.840088 2.057103 17 6 0 -1.505439 2.790185 1.237644 18 1 0 -1.968796 3.330625 2.058238 19 8 0 -4.076209 0.938389 -0.398986 20 8 0 -4.078179 3.228550 -0.396011 21 6 0 -4.869787 2.082722 -0.113768 22 1 0 -5.153537 2.080536 0.942954 23 1 0 -5.767674 2.083218 -0.756304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732596 0.000000 3 C 2.298392 3.012665 0.000000 4 H 2.514973 3.697218 1.080884 0.000000 5 C 3.010936 2.301208 1.383984 2.210484 0.000000 6 H 3.697082 2.515405 2.210896 2.687101 1.080823 7 H 3.813723 1.088235 3.751807 4.480884 2.703720 8 H 1.088216 3.813722 2.699833 2.633983 3.749173 9 C 2.558851 1.514275 3.198551 3.442104 2.843528 10 H 3.320996 2.154914 3.326277 3.419505 2.800305 11 H 3.282133 2.127623 4.276748 4.490931 3.891292 12 C 1.514260 2.558731 2.845231 2.773796 3.203082 13 H 2.155479 3.326626 2.810651 2.341391 3.341129 14 H 2.126746 3.275476 3.893055 3.754476 4.279447 15 C 1.383060 2.401930 2.832192 3.464702 3.157629 16 H 2.145090 3.377377 3.429595 4.081818 3.898713 17 C 2.401673 1.383108 3.159441 3.974687 2.832976 18 H 3.377364 2.144892 3.902205 4.833443 3.430937 19 O 2.934770 3.860188 1.393544 2.110637 2.261081 20 O 3.856725 2.940468 2.260800 3.256888 1.393784 21 C 3.931681 3.936786 2.248950 3.168806 2.249100 22 H 4.284919 4.291096 3.087835 4.048263 3.088254 23 H 4.850024 4.854714 2.876091 3.581924 2.876080 6 7 8 9 10 6 H 0.000000 7 H 2.634393 0.000000 8 H 4.480526 4.889212 0.000000 9 C 2.771711 2.217939 3.539923 0.000000 10 H 2.331784 2.505071 4.207045 1.097497 0.000000 11 H 3.748841 2.582628 4.224164 1.097806 1.745173 12 C 3.448969 3.540141 2.218169 1.556921 2.202949 13 H 3.437864 4.213804 2.503551 2.202753 2.343195 14 H 4.497260 4.217577 2.585233 2.179949 2.898660 15 C 3.973082 3.384760 2.134731 2.922273 3.842273 16 H 4.830270 4.268053 2.457856 4.008080 4.919907 17 C 3.463569 2.134828 3.384591 2.518151 3.385949 18 H 4.080175 2.457558 4.268250 3.490518 4.287689 19 O 3.257416 4.546752 3.069737 4.376844 4.639724 20 O 2.110801 3.078648 4.541204 3.950917 4.024595 21 C 3.169031 4.314715 4.306578 4.821836 5.002904 22 H 4.048717 4.644382 4.634395 5.364342 5.709235 23 H 3.582119 5.135703 5.127961 5.646709 5.661617 11 12 13 14 15 11 H 0.000000 12 C 2.180049 0.000000 13 H 2.892576 1.097413 0.000000 14 H 2.278351 1.097839 1.745453 0.000000 15 C 3.501383 2.516813 3.387289 2.997669 0.000000 16 H 4.543031 3.489385 4.288727 3.858014 1.086348 17 C 3.005289 2.920511 3.845478 3.491059 1.411013 18 H 3.865175 4.006232 4.923747 4.531344 2.166669 19 O 5.407767 3.949956 4.030907 4.900277 3.076764 20 O 4.902815 4.380215 4.653062 5.407553 3.562692 21 C 5.824650 4.822805 5.012889 5.822476 3.690647 22 H 6.278487 5.363871 5.716812 6.273122 3.723909 23 H 6.686987 5.648444 5.673053 6.686756 4.755367 16 17 18 19 20 16 H 0.000000 17 C 2.166616 0.000000 18 H 2.490543 1.086347 0.000000 19 O 3.234199 3.566029 4.025163 0.000000 20 O 4.018558 3.078958 3.237785 2.290164 0.000000 21 C 3.826309 3.694002 3.832834 1.421483 1.420994 22 H 3.589925 3.728145 3.598494 2.065415 2.065710 23 H 4.883676 4.758390 4.889698 2.073491 2.072677 21 22 23 21 C 0.000000 22 H 1.094158 0.000000 23 H 1.104108 1.806834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100289 1.366048 0.287280 2 6 0 -1.105386 -1.366544 0.285803 3 6 0 0.754604 0.691053 -0.890158 4 1 0 0.445885 1.341774 -1.696113 5 6 0 0.754888 -0.692931 -0.889435 6 1 0 0.446179 -1.345326 -1.693959 7 1 0 -0.968932 -2.445079 0.236853 8 1 0 -0.960050 2.444125 0.239354 9 6 0 -2.081741 -0.776392 -0.709928 10 1 0 -1.878605 -1.166089 -1.715598 11 1 0 -3.086403 -1.138948 -0.456187 12 6 0 -2.083168 0.780520 -0.704733 13 1 0 -1.889667 1.177072 -1.709532 14 1 0 -3.086180 1.139341 -0.439280 15 6 0 -0.814509 0.704209 1.467599 16 1 0 -0.372926 1.242505 2.301502 17 6 0 -0.817762 -0.706800 1.466904 18 1 0 -0.379439 -1.248029 2.300627 19 8 0 1.801667 1.145126 -0.090507 20 8 0 1.802652 -1.145037 -0.089169 21 6 0 2.585884 0.000258 0.217539 22 1 0 2.837811 0.001557 1.282298 23 1 0 3.502641 -0.000141 -0.397775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521986 0.9979071 0.9266099 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9557002945 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003771 -0.001366 -0.001461 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508371005 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002449 0.000053628 0.000089783 2 6 -0.000071280 -0.000108200 0.000118498 3 6 -0.000676852 0.000305894 0.000245057 4 1 0.000074876 -0.000000956 0.000046723 5 6 -0.001058489 -0.000316553 0.000314985 6 1 0.000050238 -0.000002640 0.000030434 7 1 -0.000029212 0.000005095 0.000054471 8 1 -0.000016239 -0.000011338 0.000046067 9 6 0.000011797 0.000075156 -0.000000094 10 1 0.000015188 0.000016021 -0.000019397 11 1 0.000009043 0.000006891 -0.000004048 12 6 0.000058427 -0.000063169 -0.000001662 13 1 -0.000022855 -0.000018326 -0.000018180 14 1 0.000007358 -0.000009044 -0.000044636 15 6 -0.000090831 0.000096751 -0.000051206 16 1 0.000007331 0.000007879 0.000007120 17 6 -0.000030281 -0.000062213 -0.000169861 18 1 0.000007361 -0.000006081 0.000012659 19 8 0.000812030 0.000291672 0.000163988 20 8 0.001232865 -0.000075316 0.000178385 21 6 0.000133956 -0.000186293 -0.001140853 22 1 0.000143215 0.000049276 -0.000106086 23 1 -0.000565198 -0.000048133 0.000247853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232865 RMS 0.000298866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986626 RMS 0.000144727 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00022 0.00187 0.00365 0.00418 Eigenvalues --- 0.01336 0.01434 0.01493 0.01593 0.02277 Eigenvalues --- 0.02363 0.02510 0.02792 0.03173 0.03470 Eigenvalues --- 0.03553 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05133 0.05422 0.07105 0.07153 0.07366 Eigenvalues --- 0.07440 0.07826 0.08406 0.09134 0.09367 Eigenvalues --- 0.09491 0.10000 0.10478 0.10862 0.11675 Eigenvalues --- 0.11713 0.12572 0.14477 0.18511 0.18934 Eigenvalues --- 0.23132 0.25300 0.25721 0.25750 0.28472 Eigenvalues --- 0.29169 0.29738 0.30244 0.31293 0.31682 Eigenvalues --- 0.31857 0.32540 0.33692 0.35078 0.35084 Eigenvalues --- 0.35789 0.35866 0.37200 0.38569 0.38885 Eigenvalues --- 0.41335 0.41465 0.43667 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56325 0.56168 0.17326 -0.17303 -0.15563 D63 R10 D24 D47 D16 1 0.15508 -0.12423 -0.11804 0.11772 0.11243 RFO step: Lambda0=5.638623737D-07 Lambda=-2.16038055D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629447 RMS(Int)= 0.00002638 Iteration 2 RMS(Cart)= 0.00003273 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34333 -0.00002 0.00000 0.00842 0.00841 4.35175 R2 2.05643 0.00001 0.00000 0.00006 0.00006 2.05649 R3 2.86154 0.00003 0.00000 -0.00022 -0.00022 2.86132 R4 2.61360 -0.00006 0.00000 -0.00041 -0.00040 2.61320 R5 4.34865 -0.00004 0.00000 -0.01490 -0.01490 4.33375 R6 2.05647 0.00001 0.00000 0.00006 0.00006 2.05653 R7 2.86156 0.00002 0.00000 0.00060 0.00060 2.86217 R8 2.61370 -0.00015 0.00000 0.00051 0.00051 2.61421 R9 2.04257 -0.00001 0.00000 -0.00021 -0.00021 2.04237 R10 2.61535 -0.00034 0.00000 -0.00032 -0.00032 2.61503 R11 2.63342 -0.00079 0.00000 -0.00338 -0.00338 2.63003 R12 2.04246 -0.00001 0.00000 0.00033 0.00033 2.04279 R13 2.63387 -0.00099 0.00000 -0.00123 -0.00123 2.63264 R14 2.07397 0.00002 0.00000 -0.00009 -0.00009 2.07388 R15 2.07455 0.00001 0.00000 -0.00004 -0.00004 2.07451 R16 2.94216 0.00002 0.00000 0.00033 0.00033 2.94249 R17 2.07381 0.00003 0.00000 0.00027 0.00027 2.07408 R18 2.07461 0.00000 0.00000 0.00003 0.00003 2.07465 R19 2.05290 0.00000 0.00000 0.00002 0.00002 2.05292 R20 2.66643 -0.00015 0.00000 -0.00069 -0.00068 2.66575 R21 2.05290 0.00000 0.00000 -0.00003 -0.00003 2.05286 R22 2.68621 -0.00021 0.00000 -0.00038 -0.00038 2.68584 R23 2.68529 0.00002 0.00000 -0.00030 -0.00030 2.68499 R24 2.06766 -0.00014 0.00000 -0.00045 -0.00045 2.06721 R25 2.08646 0.00032 0.00000 0.00103 0.00103 2.08749 A1 1.73593 0.00002 0.00000 0.00081 0.00081 1.73674 A2 1.64553 0.00004 0.00000 -0.00322 -0.00322 1.64231 A3 1.70106 -0.00008 0.00000 -0.00324 -0.00323 1.69783 A4 2.02402 -0.00002 0.00000 0.00020 0.00020 2.02422 A5 2.07719 -0.00002 0.00000 -0.00030 -0.00030 2.07689 A6 2.10385 0.00006 0.00000 0.00251 0.00249 2.10634 A7 1.73734 0.00000 0.00000 -0.00067 -0.00067 1.73667 A8 1.64218 0.00005 0.00000 0.00486 0.00486 1.64704 A9 1.69953 -0.00006 0.00000 0.00280 0.00281 1.70234 A10 2.02364 -0.00002 0.00000 0.00012 0.00013 2.02376 A11 2.07726 -0.00003 0.00000 -0.00081 -0.00081 2.07644 A12 2.10564 0.00006 0.00000 -0.00223 -0.00226 2.10338 A13 1.54547 0.00000 0.00000 -0.00468 -0.00467 1.54080 A14 1.86877 0.00003 0.00000 -0.00254 -0.00255 1.86621 A15 1.78925 -0.00021 0.00000 -0.00087 -0.00086 1.78839 A16 2.21739 0.00002 0.00000 0.00206 0.00205 2.21944 A17 2.03343 -0.00002 0.00000 0.00222 0.00221 2.03565 A18 1.90222 0.00008 0.00000 0.00030 0.00028 1.90250 A19 1.86797 0.00000 0.00000 0.00278 0.00277 1.87074 A20 1.54336 0.00001 0.00000 0.00426 0.00427 1.54763 A21 1.79212 -0.00027 0.00000 -0.00326 -0.00325 1.78887 A22 2.21826 0.00000 0.00000 -0.00235 -0.00236 2.21589 A23 1.90163 0.00017 0.00000 -0.00031 -0.00032 1.90131 A24 2.03343 -0.00005 0.00000 0.00030 0.00031 2.03374 A25 1.92284 0.00001 0.00000 0.00053 0.00054 1.92339 A26 1.88532 0.00002 0.00000 -0.00087 -0.00086 1.88446 A27 1.96939 -0.00004 0.00000 -0.00015 -0.00019 1.96920 A28 1.83788 -0.00001 0.00000 0.00061 0.00061 1.83848 A29 1.93725 0.00002 0.00000 -0.00022 -0.00021 1.93703 A30 1.90566 0.00001 0.00000 0.00013 0.00015 1.90581 A31 1.96954 -0.00006 0.00000 -0.00046 -0.00050 1.96905 A32 1.92373 0.00001 0.00000 -0.00077 -0.00076 1.92297 A33 1.88413 0.00003 0.00000 0.00162 0.00164 1.88577 A34 1.93706 0.00003 0.00000 0.00033 0.00034 1.93740 A35 1.90549 0.00002 0.00000 -0.00001 0.00000 1.90550 A36 1.83836 -0.00002 0.00000 -0.00068 -0.00068 1.83767 A37 2.09667 0.00002 0.00000 -0.00036 -0.00036 2.09631 A38 2.06876 -0.00001 0.00000 0.00064 0.00063 2.06939 A39 2.09073 0.00000 0.00000 0.00001 0.00002 2.09075 A40 2.06906 0.00002 0.00000 -0.00092 -0.00093 2.06813 A41 2.09627 0.00000 0.00000 0.00069 0.00069 2.09696 A42 2.09082 -0.00002 0.00000 0.00026 0.00026 2.09108 A43 1.85088 -0.00012 0.00000 -0.00142 -0.00146 1.84943 A44 1.85130 -0.00015 0.00000 -0.00145 -0.00147 1.84983 A45 1.87369 -0.00008 0.00000 -0.00082 -0.00084 1.87285 A46 1.91447 -0.00018 0.00000 -0.00222 -0.00221 1.91226 A47 1.91516 0.00033 0.00000 0.00326 0.00326 1.91842 A48 1.91549 -0.00025 0.00000 -0.00197 -0.00197 1.91352 A49 1.91461 0.00040 0.00000 0.00375 0.00375 1.91836 A50 1.92959 -0.00021 0.00000 -0.00195 -0.00195 1.92764 D1 -0.93155 -0.00001 0.00000 0.00438 0.00438 -0.92717 D2 3.10869 -0.00003 0.00000 0.00446 0.00445 3.11314 D3 1.10791 -0.00004 0.00000 0.00549 0.00549 1.11340 D4 1.11457 -0.00002 0.00000 0.00399 0.00400 1.11857 D5 -1.12837 -0.00004 0.00000 0.00407 0.00407 -1.12431 D6 -3.12915 -0.00005 0.00000 0.00510 0.00511 -3.12404 D7 -3.04657 0.00003 0.00000 0.00537 0.00538 -3.04119 D8 0.99367 0.00001 0.00000 0.00545 0.00544 0.99911 D9 -1.00711 0.00000 0.00000 0.00648 0.00649 -1.00062 D10 1.20918 -0.00003 0.00000 0.00772 0.00771 1.21689 D11 -0.96732 -0.00003 0.00000 0.00821 0.00821 -0.95911 D12 -2.96663 -0.00003 0.00000 0.00852 0.00852 -2.95811 D13 3.00161 0.00001 0.00000 0.00700 0.00700 3.00861 D14 0.82511 0.00001 0.00000 0.00750 0.00750 0.83261 D15 -1.17420 0.00001 0.00000 0.00781 0.00781 -1.16639 D16 -0.55831 0.00002 0.00000 0.01303 0.01303 -0.54528 D17 -2.73481 0.00003 0.00000 0.01352 0.01353 -2.72128 D18 1.54907 0.00003 0.00000 0.01383 0.01384 1.56291 D19 1.74130 -0.00001 0.00000 0.00281 0.00281 1.74412 D20 -1.15217 -0.00002 0.00000 0.00149 0.00150 -1.15067 D21 -0.09484 0.00002 0.00000 0.00392 0.00391 -0.09093 D22 -2.98831 0.00001 0.00000 0.00260 0.00260 -2.98571 D23 -2.80560 0.00000 0.00000 -0.00243 -0.00244 -2.80804 D24 0.58412 -0.00001 0.00000 -0.00374 -0.00375 0.58037 D25 -3.11282 0.00001 0.00000 0.00525 0.00526 -3.10756 D26 0.92746 0.00001 0.00000 0.00561 0.00560 0.93305 D27 -1.11175 0.00008 0.00000 0.00455 0.00455 -1.10720 D28 1.12516 0.00003 0.00000 0.00414 0.00414 1.12930 D29 -1.11775 0.00002 0.00000 0.00449 0.00448 -1.11327 D30 3.12623 0.00010 0.00000 0.00344 0.00343 3.12966 D31 -0.99779 -0.00003 0.00000 0.00501 0.00501 -0.99278 D32 3.04248 -0.00003 0.00000 0.00536 0.00535 3.04783 D33 1.00328 0.00004 0.00000 0.00430 0.00430 1.00758 D34 0.95833 0.00002 0.00000 0.00857 0.00858 0.96691 D35 2.95726 0.00002 0.00000 0.00910 0.00910 2.96636 D36 -1.21762 0.00002 0.00000 0.00857 0.00858 -1.20904 D37 -0.83389 -0.00001 0.00000 0.00680 0.00680 -0.82709 D38 1.16504 -0.00001 0.00000 0.00732 0.00733 1.17237 D39 -3.00984 -0.00001 0.00000 0.00680 0.00680 -3.00304 D40 2.72229 -0.00001 0.00000 0.01446 0.01445 2.73674 D41 -1.56197 -0.00001 0.00000 0.01498 0.01498 -1.54699 D42 0.54634 -0.00001 0.00000 0.01445 0.01445 0.56079 D43 1.15021 0.00003 0.00000 0.00163 0.00162 1.15184 D44 -1.74324 0.00002 0.00000 0.00147 0.00147 -1.74177 D45 2.98710 -0.00001 0.00000 0.00232 0.00232 2.98942 D46 0.09365 -0.00002 0.00000 0.00216 0.00216 0.09581 D47 -0.58156 0.00000 0.00000 -0.00537 -0.00536 -0.58692 D48 2.80817 -0.00001 0.00000 -0.00552 -0.00551 2.80266 D49 0.00249 0.00000 0.00000 -0.00617 -0.00617 -0.00368 D50 1.77017 0.00002 0.00000 0.00075 0.00074 1.77091 D51 -1.92366 0.00023 0.00000 -0.00361 -0.00362 -1.92728 D52 -1.76827 -0.00003 0.00000 0.00124 0.00124 -1.76702 D53 -0.00059 -0.00001 0.00000 0.00816 0.00816 0.00757 D54 2.58877 0.00020 0.00000 0.00380 0.00380 2.59257 D55 1.92600 -0.00019 0.00000 -0.00826 -0.00826 1.91774 D56 -2.58951 -0.00017 0.00000 -0.00134 -0.00134 -2.59085 D57 -0.00015 0.00004 0.00000 -0.00570 -0.00570 -0.00585 D58 2.14658 0.00015 0.00000 0.00826 0.00825 2.15483 D59 -2.48398 0.00003 0.00000 0.00302 0.00302 -2.48096 D60 0.17034 0.00018 0.00000 0.01142 0.01142 0.18176 D61 -2.14664 -0.00017 0.00000 -0.00389 -0.00388 -2.15053 D62 -0.17018 -0.00023 0.00000 -0.00241 -0.00241 -0.17259 D63 2.48486 -0.00004 0.00000 -0.00718 -0.00719 2.47768 D64 0.00772 -0.00001 0.00000 -0.01707 -0.01707 -0.00934 D65 2.17693 -0.00002 0.00000 -0.01817 -0.01818 2.15875 D66 -2.08742 -0.00002 0.00000 -0.01882 -0.01881 -2.10623 D67 -2.16034 0.00000 0.00000 -0.01748 -0.01747 -2.17781 D68 0.00887 -0.00001 0.00000 -0.01859 -0.01859 -0.00972 D69 2.02770 -0.00001 0.00000 -0.01923 -0.01922 2.00848 D70 2.10439 0.00000 0.00000 -0.01818 -0.01818 2.08621 D71 -2.00959 -0.00001 0.00000 -0.01928 -0.01929 -2.02888 D72 0.00925 -0.00001 0.00000 -0.01992 -0.01992 -0.01068 D73 0.00099 0.00000 0.00000 0.00025 0.00025 0.00124 D74 2.89523 0.00002 0.00000 0.00047 0.00047 2.89570 D75 -2.89335 -0.00001 0.00000 -0.00100 -0.00100 -2.89435 D76 0.00090 0.00001 0.00000 -0.00079 -0.00079 0.00011 D77 -0.27395 -0.00029 0.00000 -0.01287 -0.01287 -0.28682 D78 -2.35438 0.00015 0.00000 -0.00878 -0.00879 -2.36316 D79 1.80580 0.00032 0.00000 -0.00703 -0.00703 1.79877 D80 0.27391 0.00032 0.00000 0.00943 0.00942 0.28333 D81 2.35368 -0.00008 0.00000 0.00519 0.00519 2.35887 D82 -1.80620 -0.00025 0.00000 0.00391 0.00390 -1.80229 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.030841 0.001800 NO RMS Displacement 0.006295 0.001200 NO Predicted change in Energy=-1.059841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181608 0.717282 0.066755 2 6 0 -1.189213 3.449173 0.063902 3 6 0 -3.008120 1.391168 -1.163215 4 1 0 -2.674866 0.736609 -1.956038 5 6 0 -3.004578 2.774976 -1.164608 6 1 0 -2.673051 3.423304 -1.963558 7 1 0 -1.327210 4.527386 0.011542 8 1 0 -1.317902 -0.361147 0.014850 9 6 0 -0.175610 2.863219 -0.896963 10 1 0 -0.338760 3.258671 -1.907606 11 1 0 0.818592 3.222868 -0.601427 12 6 0 -0.176544 1.306126 -0.900583 13 1 0 -0.349981 0.915163 -1.911370 14 1 0 0.820492 0.944239 -0.617305 15 6 0 -1.505210 1.378291 1.237486 16 1 0 -1.967765 0.837807 2.058518 17 6 0 -1.508566 2.788940 1.236864 18 1 0 -1.973494 3.328243 2.057293 19 8 0 -4.073934 0.941443 -0.389414 20 8 0 -4.074080 3.230602 -0.396888 21 6 0 -4.869313 2.087154 -0.115983 22 1 0 -5.157210 2.089851 0.939372 23 1 0 -5.766332 2.085104 -0.760659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731904 0.000000 3 C 2.302845 3.008260 0.000000 4 H 2.514335 3.693958 1.080775 0.000000 5 C 3.012238 2.293323 1.383813 2.211337 0.000000 6 H 3.697178 2.512576 2.209615 2.686706 1.080999 7 H 3.813285 1.088267 3.747183 4.478564 2.695892 8 H 1.088246 3.812809 2.704678 2.632645 3.751168 9 C 2.558482 1.514594 3.203270 3.448244 2.842970 10 H 3.326733 2.155552 3.341732 3.438100 2.809375 11 H 3.274940 2.127242 4.279540 4.496744 3.890297 12 C 1.514145 2.558980 2.845001 2.771272 3.197655 13 H 2.154934 3.320726 2.802146 2.332159 3.326175 14 H 2.127875 3.282933 3.893075 3.748712 4.275780 15 C 1.382846 2.401189 2.832361 3.460989 3.157354 16 H 2.144689 3.376963 3.430468 4.077609 3.900788 17 C 2.401630 1.383378 3.156393 3.970761 2.829367 18 H 3.377343 2.145538 3.897998 4.828594 3.427811 19 O 2.936646 3.849133 1.391754 2.110370 2.259711 20 O 3.859810 2.929600 2.259877 3.257107 1.393135 21 C 3.938160 3.928179 2.246137 3.166287 2.247209 22 H 4.295441 4.284764 3.086683 4.046813 3.087062 23 H 4.855434 4.846711 2.872513 3.578342 2.875132 6 7 8 9 10 6 H 0.000000 7 H 2.632737 0.000000 8 H 4.480245 4.888543 0.000000 9 C 2.772820 2.218336 3.540165 0.000000 10 H 2.340758 2.503957 4.213982 1.097452 0.000000 11 H 3.753285 2.584949 4.217769 1.097784 1.745523 12 C 3.441642 3.540129 2.218224 1.557097 2.202916 13 H 3.419086 4.207223 2.505228 2.203259 2.343538 14 H 4.490323 4.224572 2.583870 2.180117 2.892290 15 C 3.973991 3.383995 2.134378 2.920397 3.845522 16 H 4.833148 4.267718 2.456907 4.006118 4.923859 17 C 3.464267 2.134595 3.384187 2.517043 3.387741 18 H 4.082359 2.457789 4.267666 3.489451 4.289245 19 O 3.255769 4.534782 3.075042 4.375815 4.650374 20 O 2.110561 3.064924 4.546065 3.947545 4.029351 21 C 3.165816 4.303195 4.315532 4.821104 5.010815 22 H 4.046744 4.633718 4.647840 5.365310 5.717419 23 H 3.578566 5.125119 5.135571 5.646256 5.670210 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.899486 1.097554 0.000000 14 H 2.278685 1.097857 1.745124 0.000000 15 C 3.490577 2.518313 3.385903 3.006250 0.000000 16 H 4.530742 3.490570 4.287567 3.865971 1.086358 17 C 2.997211 2.922619 3.842492 3.502195 1.410654 18 H 3.856896 4.008369 4.920269 4.543491 2.166492 19 O 5.402469 3.947650 4.023042 4.899729 3.071804 20 O 4.896952 4.375854 4.639378 5.406743 3.563892 21 C 5.820461 4.821584 5.002133 5.825071 3.694800 22 H 6.274393 5.367186 5.711048 6.282403 3.732599 23 H 6.684392 5.645539 5.659484 6.686432 4.759131 16 17 18 19 20 16 H 0.000000 17 C 2.166311 0.000000 18 H 2.490443 1.086329 0.000000 19 O 3.230954 3.555157 4.011862 0.000000 20 O 4.023811 3.073447 3.231873 2.289171 0.000000 21 C 3.835140 3.690165 3.827426 1.421283 1.420836 22 H 3.604534 3.726907 3.594358 2.063491 2.063994 23 H 4.892098 4.755425 4.885885 2.076052 2.075624 21 22 23 21 C 0.000000 22 H 1.093922 0.000000 23 H 1.104652 1.805868 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107233 1.366768 0.282087 2 6 0 -1.095840 -1.365099 0.290314 3 6 0 0.755403 0.690742 -0.891227 4 1 0 0.444604 1.341686 -1.696056 5 6 0 0.753781 -0.693065 -0.887225 6 1 0 0.446657 -1.345017 -1.692949 7 1 0 -0.954907 -2.443305 0.246300 8 1 0 -0.970943 2.445185 0.229908 9 6 0 -2.081685 -0.784421 -0.702116 10 1 0 -1.888493 -1.183604 -1.705974 11 1 0 -3.083621 -1.144370 -0.434369 12 6 0 -2.082759 0.772644 -0.711895 13 1 0 -1.880347 1.159885 -1.718721 14 1 0 -3.088148 1.134174 -0.459350 15 6 0 -0.817133 0.710846 1.464403 16 1 0 -0.379537 1.255235 2.296463 17 6 0 -0.811846 -0.699789 1.469485 18 1 0 -0.370394 -1.235176 2.305303 19 8 0 1.797505 1.145075 -0.088367 20 8 0 1.800976 -1.144092 -0.086737 21 6 0 2.586095 0.001621 0.212769 22 1 0 2.842989 0.003499 1.276097 23 1 0 3.501593 0.002458 -0.405390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535796 0.9990697 0.9275329 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1990067223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002081 -0.000184 -0.000810 Ang= 0.26 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=329172976. 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) = -500.508380370 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117789 -0.000063910 -0.000068526 2 6 0.000105324 -0.000036316 0.000097181 3 6 0.000343005 0.000057018 -0.000001335 4 1 -0.000017042 0.000028704 -0.000048409 5 6 -0.000244859 -0.000007326 -0.000276420 6 1 0.000042517 0.000002970 0.000025792 7 1 -0.000026545 -0.000004803 -0.000006156 8 1 0.000047525 -0.000009528 0.000038264 9 6 -0.000100319 0.000031740 -0.000008853 10 1 -0.000007622 -0.000001155 -0.000007539 11 1 0.000006314 0.000002315 -0.000008501 12 6 0.000077423 0.000017509 -0.000009836 13 1 0.000000344 0.000007086 0.000009740 14 1 -0.000014274 -0.000008555 0.000004229 15 6 0.000039045 0.000010981 0.000073297 16 1 0.000003559 -0.000002970 -0.000002355 17 6 -0.000045691 0.000040180 -0.000081341 18 1 -0.000038507 -0.000008652 -0.000020032 19 8 -0.000209210 0.000034940 0.000116114 20 8 0.000257985 -0.000049712 0.000159437 21 6 -0.000086353 -0.000049839 0.000027819 22 1 -0.000024572 0.000028189 0.000014472 23 1 0.000009742 -0.000018866 -0.000027042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343005 RMS 0.000086504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236936 RMS 0.000033113 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 --- -0.03896 0.00028 0.00230 0.00368 0.00420 Eigenvalues --- 0.01336 0.01436 0.01495 0.01595 0.02278 Eigenvalues --- 0.02363 0.02510 0.02794 0.03172 0.03480 Eigenvalues --- 0.03554 0.03984 0.04262 0.04618 0.05129 Eigenvalues --- 0.05133 0.05422 0.07106 0.07152 0.07366 Eigenvalues --- 0.07439 0.07828 0.08406 0.09133 0.09365 Eigenvalues --- 0.09502 0.10011 0.10479 0.10861 0.11675 Eigenvalues --- 0.11714 0.12572 0.14477 0.18509 0.18933 Eigenvalues --- 0.23113 0.25301 0.25722 0.25745 0.28472 Eigenvalues --- 0.29151 0.29738 0.30244 0.31292 0.31683 Eigenvalues --- 0.31855 0.32543 0.33695 0.35078 0.35084 Eigenvalues --- 0.35789 0.35866 0.37205 0.38569 0.38887 Eigenvalues --- 0.41336 0.41463 0.43667 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56424 -0.56073 -0.17354 0.17279 0.15579 D63 R10 D24 D47 D16 1 -0.15518 0.12412 0.11860 -0.11703 -0.11319 RFO step: Lambda0=4.861291515D-09 Lambda=-7.48350158D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00680248 RMS(Int)= 0.00003143 Iteration 2 RMS(Cart)= 0.00003874 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35175 -0.00001 0.00000 -0.01481 -0.01481 4.33694 R2 2.05649 0.00000 0.00000 0.00013 0.00013 2.05662 R3 2.86132 0.00004 0.00000 0.00061 0.00062 2.86194 R4 2.61320 0.00004 0.00000 0.00105 0.00105 2.61425 R5 4.33375 -0.00004 0.00000 0.01305 0.01305 4.34680 R6 2.05653 0.00000 0.00000 -0.00013 -0.00013 2.05639 R7 2.86217 -0.00004 0.00000 -0.00071 -0.00071 2.86146 R8 2.61421 -0.00006 0.00000 -0.00118 -0.00118 2.61302 R9 2.04237 0.00001 0.00000 0.00041 0.00041 2.04278 R10 2.61503 -0.00007 0.00000 0.00005 0.00005 2.61508 R11 2.63003 0.00024 0.00000 0.00327 0.00327 2.63330 R12 2.04279 0.00000 0.00000 -0.00032 -0.00032 2.04248 R13 2.63264 -0.00006 0.00000 -0.00087 -0.00087 2.63177 R14 2.07388 0.00001 0.00000 -0.00019 -0.00019 2.07370 R15 2.07451 0.00000 0.00000 0.00023 0.00023 2.07474 R16 2.94249 0.00003 0.00000 0.00001 0.00002 2.94251 R17 2.07408 -0.00001 0.00000 0.00012 0.00012 2.07420 R18 2.07465 -0.00001 0.00000 -0.00023 -0.00023 2.07442 R19 2.05292 0.00000 0.00000 -0.00013 -0.00013 2.05279 R20 2.66575 0.00001 0.00000 0.00006 0.00005 2.66580 R21 2.05286 0.00000 0.00000 0.00005 0.00005 2.05291 R22 2.68584 -0.00003 0.00000 -0.00116 -0.00116 2.68468 R23 2.68499 0.00006 0.00000 0.00064 0.00064 2.68563 R24 2.06721 0.00002 0.00000 -0.00009 -0.00009 2.06712 R25 2.08749 0.00001 0.00000 0.00013 0.00013 2.08762 A1 1.73674 0.00004 0.00000 0.00251 0.00251 1.73925 A2 1.64231 -0.00001 0.00000 -0.00015 -0.00017 1.64215 A3 1.69783 -0.00002 0.00000 0.00158 0.00158 1.69942 A4 2.02422 0.00001 0.00000 -0.00131 -0.00130 2.02293 A5 2.07689 -0.00001 0.00000 -0.00104 -0.00105 2.07584 A6 2.10634 -0.00001 0.00000 0.00075 0.00074 2.10708 A7 1.73667 -0.00001 0.00000 -0.00179 -0.00179 1.73488 A8 1.64704 0.00000 0.00000 0.00059 0.00058 1.64762 A9 1.70234 -0.00001 0.00000 -0.00306 -0.00306 1.69929 A10 2.02376 0.00000 0.00000 0.00139 0.00140 2.02516 A11 2.07644 -0.00001 0.00000 0.00082 0.00081 2.07726 A12 2.10338 0.00002 0.00000 -0.00040 -0.00041 2.10297 A13 1.54080 0.00003 0.00000 0.00427 0.00428 1.54508 A14 1.86621 0.00002 0.00000 0.00373 0.00372 1.86993 A15 1.78839 0.00000 0.00000 0.00216 0.00217 1.79057 A16 2.21944 -0.00002 0.00000 -0.00256 -0.00260 2.21684 A17 2.03565 0.00004 0.00000 -0.00063 -0.00066 2.03499 A18 1.90250 -0.00004 0.00000 -0.00222 -0.00222 1.90028 A19 1.87074 0.00000 0.00000 -0.00359 -0.00360 1.86714 A20 1.54763 0.00000 0.00000 -0.00281 -0.00280 1.54484 A21 1.78887 -0.00009 0.00000 -0.00586 -0.00585 1.78301 A22 2.21589 0.00001 0.00000 0.00320 0.00317 2.21906 A23 1.90131 0.00002 0.00000 0.00116 0.00113 1.90245 A24 2.03374 0.00002 0.00000 0.00220 0.00217 2.03591 A25 1.92339 0.00000 0.00000 0.00100 0.00100 1.92439 A26 1.88446 0.00000 0.00000 -0.00104 -0.00103 1.88343 A27 1.96920 0.00001 0.00000 0.00033 0.00031 1.96950 A28 1.83848 0.00000 0.00000 0.00011 0.00011 1.83859 A29 1.93703 0.00000 0.00000 0.00001 0.00001 1.93705 A30 1.90581 -0.00001 0.00000 -0.00047 -0.00047 1.90534 A31 1.96905 -0.00002 0.00000 -0.00032 -0.00034 1.96870 A32 1.92297 0.00000 0.00000 -0.00113 -0.00112 1.92185 A33 1.88577 0.00000 0.00000 0.00107 0.00108 1.88685 A34 1.93740 0.00000 0.00000 -0.00013 -0.00012 1.93728 A35 1.90550 0.00001 0.00000 0.00066 0.00067 1.90616 A36 1.83767 0.00000 0.00000 -0.00008 -0.00008 1.83759 A37 2.09631 0.00000 0.00000 -0.00035 -0.00035 2.09596 A38 2.06939 -0.00002 0.00000 -0.00059 -0.00060 2.06879 A39 2.09075 0.00001 0.00000 0.00014 0.00014 2.09089 A40 2.06813 0.00002 0.00000 0.00067 0.00066 2.06879 A41 2.09696 -0.00001 0.00000 0.00008 0.00009 2.09705 A42 2.09108 -0.00001 0.00000 -0.00032 -0.00032 2.09077 A43 1.84943 0.00001 0.00000 -0.00036 -0.00038 1.84905 A44 1.84983 0.00007 0.00000 -0.00155 -0.00158 1.84825 A45 1.87285 -0.00006 0.00000 -0.00090 -0.00093 1.87193 A46 1.91226 0.00003 0.00000 0.00140 0.00141 1.91367 A47 1.91842 0.00001 0.00000 -0.00030 -0.00030 1.91812 A48 1.91352 0.00001 0.00000 -0.00073 -0.00073 1.91279 A49 1.91836 0.00001 0.00000 -0.00028 -0.00028 1.91808 A50 1.92764 0.00000 0.00000 0.00078 0.00078 1.92842 D1 -0.92717 -0.00002 0.00000 0.00497 0.00498 -0.92219 D2 3.11314 -0.00001 0.00000 0.00538 0.00539 3.11853 D3 1.11340 0.00003 0.00000 0.00548 0.00548 1.11889 D4 1.11857 0.00000 0.00000 0.00401 0.00403 1.12260 D5 -1.12431 0.00001 0.00000 0.00442 0.00444 -1.11986 D6 -3.12404 0.00005 0.00000 0.00452 0.00453 -3.11951 D7 -3.04119 -0.00001 0.00000 0.00500 0.00501 -3.03619 D8 0.99911 0.00000 0.00000 0.00541 0.00542 1.00454 D9 -1.00062 0.00004 0.00000 0.00551 0.00551 -0.99511 D10 1.21689 -0.00003 0.00000 0.01060 0.01060 1.22750 D11 -0.95911 -0.00002 0.00000 0.01187 0.01187 -0.94724 D12 -2.95811 -0.00002 0.00000 0.01196 0.01196 -2.94615 D13 3.00861 0.00002 0.00000 0.01311 0.01311 3.02172 D14 0.83261 0.00002 0.00000 0.01438 0.01438 0.84699 D15 -1.16639 0.00002 0.00000 0.01447 0.01447 -1.15192 D16 -0.54528 0.00000 0.00000 0.00870 0.00870 -0.53658 D17 -2.72128 0.00001 0.00000 0.00997 0.00997 -2.71131 D18 1.56291 0.00001 0.00000 0.01006 0.01006 1.57297 D19 1.74412 0.00001 0.00000 -0.00205 -0.00205 1.74207 D20 -1.15067 0.00003 0.00000 0.00154 0.00155 -1.14912 D21 -0.09093 -0.00002 0.00000 -0.00567 -0.00567 -0.09659 D22 -2.98571 0.00000 0.00000 -0.00207 -0.00207 -2.98778 D23 -2.80804 -0.00001 0.00000 -0.00108 -0.00109 -2.80913 D24 0.58037 0.00001 0.00000 0.00251 0.00250 0.58287 D25 -3.10756 0.00002 0.00000 0.00534 0.00533 -3.10223 D26 0.93305 0.00000 0.00000 0.00376 0.00375 0.93681 D27 -1.10720 -0.00001 0.00000 0.00266 0.00266 -1.10454 D28 1.12930 0.00002 0.00000 0.00409 0.00406 1.13337 D29 -1.11327 0.00000 0.00000 0.00250 0.00249 -1.11078 D30 3.12966 0.00000 0.00000 0.00141 0.00140 3.13106 D31 -0.99278 0.00000 0.00000 0.00490 0.00489 -0.98789 D32 3.04783 -0.00002 0.00000 0.00332 0.00332 3.05115 D33 1.00758 -0.00003 0.00000 0.00222 0.00222 1.00980 D34 0.96691 0.00000 0.00000 0.01205 0.01205 0.97895 D35 2.96636 0.00000 0.00000 0.01213 0.01213 2.97849 D36 -1.20904 -0.00001 0.00000 0.01103 0.01103 -1.19801 D37 -0.82709 0.00001 0.00000 0.01350 0.01350 -0.81359 D38 1.17237 0.00001 0.00000 0.01358 0.01358 1.18595 D39 -3.00304 0.00001 0.00000 0.01248 0.01248 -2.99055 D40 2.73674 -0.00002 0.00000 0.00873 0.00873 2.74546 D41 -1.54699 -0.00002 0.00000 0.00881 0.00881 -1.53818 D42 0.56079 -0.00002 0.00000 0.00771 0.00771 0.56850 D43 1.15184 0.00002 0.00000 0.00228 0.00227 1.15411 D44 -1.74177 0.00002 0.00000 0.00036 0.00036 -1.74141 D45 2.98942 0.00000 0.00000 -0.00146 -0.00146 2.98795 D46 0.09581 -0.00001 0.00000 -0.00338 -0.00338 0.09244 D47 -0.58692 0.00003 0.00000 0.00357 0.00357 -0.58334 D48 2.80266 0.00003 0.00000 0.00166 0.00166 2.80432 D49 -0.00368 -0.00001 0.00000 -0.00606 -0.00606 -0.00974 D50 1.77091 0.00000 0.00000 -0.01130 -0.01131 1.75960 D51 -1.92728 0.00009 0.00000 0.00188 0.00188 -1.92540 D52 -1.76702 -0.00005 0.00000 -0.01368 -0.01367 -1.78069 D53 0.00757 -0.00005 0.00000 -0.01892 -0.01892 -0.01135 D54 2.59257 0.00005 0.00000 -0.00575 -0.00573 2.58684 D55 1.91774 -0.00002 0.00000 -0.00279 -0.00278 1.91496 D56 -2.59085 -0.00002 0.00000 -0.00803 -0.00804 -2.59889 D57 -0.00585 0.00008 0.00000 0.00515 0.00515 -0.00070 D58 2.15483 -0.00004 0.00000 0.00737 0.00736 2.16219 D59 -2.48096 0.00000 0.00000 0.01323 0.01323 -2.46773 D60 0.18176 -0.00004 0.00000 0.00301 0.00301 0.18477 D61 -2.15053 -0.00004 0.00000 -0.00462 -0.00462 -2.15514 D62 -0.17259 -0.00008 0.00000 -0.01097 -0.01097 -0.18356 D63 2.47768 0.00001 0.00000 0.00107 0.00107 2.47875 D64 -0.00934 0.00001 0.00000 -0.01260 -0.01260 -0.02194 D65 2.15875 0.00001 0.00000 -0.01443 -0.01443 2.14433 D66 -2.10623 0.00001 0.00000 -0.01420 -0.01420 -2.12043 D67 -2.17781 0.00000 0.00000 -0.01416 -0.01416 -2.19198 D68 -0.00972 0.00000 0.00000 -0.01599 -0.01599 -0.02571 D69 2.00848 0.00001 0.00000 -0.01577 -0.01577 1.99271 D70 2.08621 0.00001 0.00000 -0.01402 -0.01403 2.07219 D71 -2.02888 0.00000 0.00000 -0.01585 -0.01586 -2.04473 D72 -0.01068 0.00001 0.00000 -0.01563 -0.01563 -0.02631 D73 0.00124 -0.00003 0.00000 -0.00858 -0.00858 -0.00734 D74 2.89570 -0.00003 0.00000 -0.00661 -0.00661 2.88909 D75 -2.89435 -0.00001 0.00000 -0.00492 -0.00492 -2.89927 D76 0.00011 -0.00001 0.00000 -0.00296 -0.00296 -0.00285 D77 -0.28682 0.00001 0.00000 -0.00986 -0.00986 -0.29667 D78 -2.36316 0.00002 0.00000 -0.00923 -0.00923 -2.37239 D79 1.79877 -0.00001 0.00000 -0.01090 -0.01090 1.78787 D80 0.28333 0.00005 0.00000 0.01279 0.01279 0.29612 D81 2.35887 0.00005 0.00000 0.01354 0.01353 2.37240 D82 -1.80229 0.00007 0.00000 0.01385 0.01385 -1.78844 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.030762 0.001800 NO RMS Displacement 0.006804 0.001200 NO Predicted change in Energy=-3.765692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181682 0.718957 0.065158 2 6 0 -1.187590 3.450939 0.065273 3 6 0 -3.006440 1.385938 -1.156504 4 1 0 -2.680139 0.728846 -1.950420 5 6 0 -3.006266 2.769737 -1.167373 6 1 0 -2.671363 3.416052 -1.966319 7 1 0 -1.329654 4.528463 0.011118 8 1 0 -1.313478 -0.360211 0.015604 9 6 0 -0.171815 2.865536 -0.893042 10 1 0 -0.325773 3.267767 -1.902343 11 1 0 0.822267 3.218138 -0.588301 12 6 0 -0.180222 1.308504 -0.905997 13 1 0 -0.364435 0.924579 -1.917646 14 1 0 0.817119 0.939555 -0.633583 15 6 0 -1.502208 1.379282 1.237774 16 1 0 -1.962491 0.837851 2.059369 17 6 0 -1.509622 2.789940 1.236331 18 1 0 -1.977976 3.328085 2.055607 19 8 0 -4.072711 0.941310 -0.377292 20 8 0 -4.071554 3.229393 -0.397037 21 6 0 -4.870117 2.087779 -0.116418 22 1 0 -5.166913 2.097496 0.936376 23 1 0 -5.761203 2.082535 -0.769372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731989 0.000000 3 C 2.295008 3.010844 0.000000 4 H 2.511578 3.701421 1.080993 0.000000 5 C 3.008977 2.300226 1.383841 2.210148 0.000000 6 H 3.690578 2.515982 2.211207 2.687267 1.080832 7 H 3.812762 1.088197 3.748388 4.484254 2.700554 8 H 1.088315 3.813553 2.699814 2.630411 3.749872 9 C 2.558472 1.514220 3.208382 3.460517 2.849307 10 H 3.331677 2.155875 3.359096 3.462870 2.823696 11 H 3.269361 2.126235 4.282383 4.507636 3.897955 12 C 1.514473 2.558942 2.838354 2.770633 3.192185 13 H 2.154456 3.315425 2.787899 2.324193 3.308593 14 H 2.128874 3.288511 3.884881 3.742896 4.272326 15 C 1.383400 2.401147 2.827601 3.460517 3.159160 16 H 2.144919 3.377147 3.425211 4.074961 3.903014 17 C 2.401701 1.382752 3.152356 3.971600 2.831634 18 H 3.376910 2.145048 3.891957 4.826731 3.428809 19 O 2.933130 3.849419 1.393485 2.111665 2.259352 20 O 3.855810 2.929174 2.260438 3.256036 1.392673 21 C 3.938426 3.930932 2.246698 3.163269 2.245776 22 H 4.305980 4.292510 3.090972 4.048561 3.089671 23 H 4.850547 4.846349 2.867724 3.566554 2.867111 6 7 8 9 10 6 H 0.000000 7 H 2.635886 0.000000 8 H 4.475716 4.888703 0.000000 9 C 2.775379 2.218878 3.540407 0.000000 10 H 2.351143 2.501693 4.220937 1.097352 0.000000 11 H 3.760791 2.589791 4.210782 1.097904 1.745613 12 C 3.431009 3.539835 2.217708 1.557109 2.202862 13 H 3.395839 4.199971 2.507753 2.203232 2.343556 14 H 4.480929 4.231375 2.578813 2.180531 2.887304 15 C 3.972602 3.384051 2.134281 2.918779 3.848469 16 H 4.832782 4.268071 2.456327 4.004342 4.927322 17 C 3.463903 2.134478 3.384095 2.515884 3.388377 18 H 4.082206 2.457878 4.266931 3.488653 4.289380 19 O 3.257780 4.532426 3.075986 4.380140 4.666661 20 O 2.111403 3.061403 4.545604 3.947958 4.037115 21 C 3.165590 4.302101 4.319695 4.825151 5.023242 22 H 4.048703 4.635759 4.662307 5.374724 5.732757 23 H 3.571843 5.121558 5.134731 5.645320 5.677350 11 12 13 14 15 11 H 0.000000 12 C 2.180050 0.000000 13 H 2.904450 1.097618 0.000000 14 H 2.279039 1.097735 1.745024 0.000000 15 C 3.481253 2.519605 3.384961 3.012410 0.000000 16 H 4.520043 3.491617 4.286951 3.871507 1.086290 17 C 2.991712 2.924300 3.839088 3.512012 1.410678 18 H 3.852752 4.010203 4.916003 4.555148 2.166342 19 O 5.402709 3.945355 4.015505 4.896541 3.067204 20 O 4.897569 4.369361 4.622461 5.403557 3.563293 21 C 5.822681 4.819317 4.989852 5.824991 3.698461 22 H 6.280983 5.374378 5.708325 6.293984 3.746563 23 H 6.683147 5.636057 5.637775 6.678260 4.760488 16 17 18 19 20 16 H 0.000000 17 C 2.166364 0.000000 18 H 2.490285 1.086355 0.000000 19 O 3.225065 3.548329 4.000450 0.000000 20 O 4.025115 3.069936 3.226185 2.288168 0.000000 21 C 3.840658 3.689971 3.823679 1.420670 1.421173 22 H 3.621621 3.734331 3.596713 2.063921 2.063733 23 H 4.897063 4.753863 4.883104 2.075362 2.075772 21 22 23 21 C 0.000000 22 H 1.093873 0.000000 23 H 1.104722 1.806372 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104291 1.366438 0.281378 2 6 0 -1.098664 -1.365528 0.290917 3 6 0 0.754114 0.695310 -0.886090 4 1 0 0.450390 1.349708 -1.691111 5 6 0 0.754108 -0.688517 -0.892270 6 1 0 0.441795 -1.337536 -1.698145 7 1 0 -0.955237 -2.443230 0.244441 8 1 0 -0.971042 2.445431 0.231903 9 6 0 -2.086960 -0.783372 -0.697630 10 1 0 -1.904651 -1.189023 -1.700822 11 1 0 -3.089273 -1.134934 -0.419841 12 6 0 -2.078035 0.773607 -0.715620 13 1 0 -1.865338 1.154099 -1.722968 14 1 0 -3.082622 1.143482 -0.472682 15 6 0 -0.817016 0.710090 1.464795 16 1 0 -0.380023 1.254302 2.297200 17 6 0 -0.809706 -0.700565 1.468342 18 1 0 -0.364688 -1.235931 2.302314 19 8 0 1.798039 1.142572 -0.078639 20 8 0 1.797209 -1.145565 -0.090656 21 6 0 2.587659 -0.003010 0.208494 22 1 0 2.854657 -0.009159 1.269264 23 1 0 3.496799 0.000016 -0.419094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545481 0.9994343 0.9277458 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2644006708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000713 -0.000207 0.000566 Ang= -0.11 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=329172976. 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) = -500.508377496 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000071108 0.000025137 0.000161948 2 6 -0.000048438 0.000031495 -0.000143182 3 6 -0.000582763 -0.000004304 -0.000011811 4 1 0.000076725 -0.000018958 0.000055095 5 6 0.000202950 0.000012035 0.000220733 6 1 -0.000085651 -0.000021803 -0.000046061 7 1 0.000062619 0.000016674 0.000035104 8 1 -0.000069498 0.000014256 -0.000035450 9 6 0.000095398 -0.000008304 0.000016794 10 1 -0.000057123 -0.000008129 -0.000008050 11 1 0.000000386 0.000009123 -0.000062085 12 6 -0.000078019 0.000021594 -0.000012711 13 1 0.000054279 -0.000007237 -0.000004506 14 1 0.000007027 0.000017488 0.000058053 15 6 0.000001639 -0.000031136 -0.000173946 16 1 0.000010452 -0.000008340 0.000016472 17 6 -0.000040211 -0.000055407 0.000152885 18 1 0.000010157 -0.000009097 -0.000002139 19 8 0.000364270 -0.000055541 -0.000031190 20 8 -0.000081076 -0.000024862 -0.000022643 21 6 0.000102866 0.000112815 -0.000176323 22 1 0.000027347 -0.000044863 -0.000019219 23 1 -0.000044447 0.000037364 0.000032232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582763 RMS 0.000108553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339461 RMS 0.000041565 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 -0.00004 0.00319 0.00357 0.00455 Eigenvalues --- 0.01337 0.01436 0.01495 0.01596 0.02278 Eigenvalues --- 0.02367 0.02511 0.02795 0.03172 0.03492 Eigenvalues --- 0.03559 0.03984 0.04262 0.04619 0.05129 Eigenvalues --- 0.05133 0.05422 0.07106 0.07151 0.07366 Eigenvalues --- 0.07438 0.07832 0.08406 0.09134 0.09368 Eigenvalues --- 0.09509 0.10027 0.10480 0.10863 0.11675 Eigenvalues --- 0.11713 0.12571 0.14477 0.18506 0.18932 Eigenvalues --- 0.23093 0.25302 0.25722 0.25739 0.28472 Eigenvalues --- 0.29125 0.29737 0.30244 0.31292 0.31683 Eigenvalues --- 0.31849 0.32546 0.33699 0.35078 0.35084 Eigenvalues --- 0.35789 0.35866 0.37224 0.38569 0.38892 Eigenvalues --- 0.41344 0.41457 0.43667 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D59 1 0.56384 0.56085 -0.17348 0.17311 -0.15541 D63 R10 D24 D47 D16 1 0.15508 -0.12412 -0.11869 0.11701 0.11395 RFO step: Lambda0=1.150626891D-08 Lambda=-5.27519269D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.09192306 RMS(Int)= 0.01296496 Iteration 2 RMS(Cart)= 0.01206020 RMS(Int)= 0.00170732 Iteration 3 RMS(Cart)= 0.00016532 RMS(Int)= 0.00169987 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00169987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33694 0.00002 0.00000 -0.14064 -0.14089 4.19605 R2 2.05662 0.00000 0.00000 0.00003 0.00003 2.05665 R3 2.86194 0.00000 0.00000 0.00391 0.00360 2.86554 R4 2.61425 -0.00012 0.00000 0.00846 0.00909 2.62333 R5 4.34680 0.00000 0.00000 0.16534 0.16518 4.51197 R6 2.05639 0.00001 0.00000 -0.00021 -0.00021 2.05619 R7 2.86146 0.00002 0.00000 -0.00406 -0.00442 2.85704 R8 2.61302 0.00013 0.00000 -0.00851 -0.00767 2.60536 R9 2.04278 -0.00001 0.00000 0.00215 0.00215 2.04493 R10 2.61508 0.00002 0.00000 -0.00129 -0.00257 2.61251 R11 2.63330 -0.00034 0.00000 0.01832 0.01749 2.65080 R12 2.04248 0.00000 0.00000 -0.00347 -0.00347 2.03901 R13 2.63177 -0.00006 0.00000 -0.02507 -0.02472 2.60706 R14 2.07370 0.00001 0.00000 0.00188 0.00188 2.07557 R15 2.07474 -0.00001 0.00000 0.00084 0.00084 2.07558 R16 2.94251 -0.00003 0.00000 0.00042 -0.00044 2.94207 R17 2.07420 0.00000 0.00000 -0.00174 -0.00174 2.07245 R18 2.07442 0.00002 0.00000 -0.00090 -0.00090 2.07352 R19 2.05279 0.00001 0.00000 -0.00053 -0.00053 2.05226 R20 2.66580 -0.00001 0.00000 0.00061 0.00215 2.66795 R21 2.05291 -0.00001 0.00000 0.00122 0.00122 2.05413 R22 2.68468 0.00004 0.00000 -0.01008 -0.00999 2.67468 R23 2.68563 -0.00011 0.00000 0.01604 0.01700 2.70262 R24 2.06712 -0.00003 0.00000 0.00229 0.00229 2.06941 R25 2.08762 0.00002 0.00000 -0.00276 -0.00276 2.08486 A1 1.73925 -0.00003 0.00000 -0.01945 -0.01883 1.72042 A2 1.64215 0.00001 0.00000 0.04511 0.04488 1.68703 A3 1.69942 0.00000 0.00000 0.04836 0.04921 1.74863 A4 2.02293 0.00000 0.00000 0.00032 0.00114 2.02407 A5 2.07584 0.00000 0.00000 -0.00134 -0.00135 2.07449 A6 2.10708 0.00000 0.00000 -0.03052 -0.03469 2.07239 A7 1.73488 0.00002 0.00000 0.01269 0.01333 1.74821 A8 1.64762 0.00002 0.00000 -0.05303 -0.05366 1.59397 A9 1.69929 -0.00002 0.00000 -0.03354 -0.03259 1.66670 A10 2.02516 -0.00001 0.00000 -0.00156 -0.00075 2.02441 A11 2.07726 0.00001 0.00000 0.00405 0.00414 2.08139 A12 2.10297 0.00000 0.00000 0.02869 0.02455 2.12752 A13 1.54508 -0.00001 0.00000 0.05742 0.05915 1.60423 A14 1.86993 -0.00003 0.00000 0.04033 0.03743 1.90736 A15 1.79057 -0.00006 0.00000 -0.00078 0.00180 1.79236 A16 2.21684 0.00000 0.00000 -0.02566 -0.02803 2.18882 A17 2.03499 -0.00003 0.00000 -0.02473 -0.02568 2.00931 A18 1.90028 0.00008 0.00000 -0.00538 -0.00805 1.89223 A19 1.86714 0.00002 0.00000 -0.04069 -0.04403 1.82311 A20 1.54484 0.00002 0.00000 -0.07150 -0.06939 1.47545 A21 1.78301 0.00001 0.00000 0.03829 0.04107 1.82408 A22 2.21906 -0.00002 0.00000 0.02445 0.02118 2.24024 A23 1.90245 -0.00001 0.00000 0.01416 0.01319 1.91563 A24 2.03591 -0.00001 0.00000 0.00501 0.00513 2.04105 A25 1.92439 0.00000 0.00000 -0.00654 -0.00411 1.92028 A26 1.88343 0.00002 0.00000 0.01109 0.01349 1.89691 A27 1.96950 -0.00003 0.00000 0.00170 -0.00604 1.96347 A28 1.83859 -0.00001 0.00000 -0.00831 -0.00949 1.82910 A29 1.93705 0.00001 0.00000 0.00323 0.00515 1.94220 A30 1.90534 0.00000 0.00000 -0.00155 0.00115 1.90649 A31 1.96870 0.00004 0.00000 0.00117 -0.00705 1.96165 A32 1.92185 0.00000 0.00000 0.00723 0.01005 1.93189 A33 1.88685 -0.00002 0.00000 -0.01326 -0.01099 1.87586 A34 1.93728 -0.00002 0.00000 -0.00264 -0.00036 1.93692 A35 1.90616 -0.00001 0.00000 -0.00047 0.00206 1.90822 A36 1.83759 0.00001 0.00000 0.00802 0.00679 1.84438 A37 2.09596 -0.00002 0.00000 0.00811 0.00883 2.10480 A38 2.06879 0.00004 0.00000 -0.01154 -0.01309 2.05570 A39 2.09089 -0.00002 0.00000 0.00263 0.00346 2.09435 A40 2.06879 -0.00004 0.00000 0.01169 0.01032 2.07911 A41 2.09705 0.00003 0.00000 -0.00753 -0.00688 2.09017 A42 2.09077 0.00002 0.00000 -0.00192 -0.00122 2.08955 A43 1.84905 -0.00007 0.00000 0.02059 0.01443 1.86348 A44 1.84825 -0.00009 0.00000 0.01035 0.00698 1.85523 A45 1.87193 0.00007 0.00000 0.00843 0.00554 1.87747 A46 1.91367 -0.00008 0.00000 0.01478 0.01545 1.92912 A47 1.91812 0.00004 0.00000 -0.00394 -0.00317 1.91495 A48 1.91279 -0.00002 0.00000 -0.01221 -0.01175 1.90104 A49 1.91808 0.00000 0.00000 -0.00239 -0.00147 1.91661 A50 1.92842 -0.00001 0.00000 -0.00429 -0.00438 1.92404 D1 -0.92219 0.00000 0.00000 -0.09133 -0.09067 -1.01287 D2 3.11853 0.00001 0.00000 -0.09394 -0.09531 3.02323 D3 1.11889 -0.00004 0.00000 -0.10318 -0.10200 1.01688 D4 1.12260 0.00000 0.00000 -0.08398 -0.08276 1.03984 D5 -1.11986 0.00001 0.00000 -0.08659 -0.08739 -1.20726 D6 -3.11951 -0.00004 0.00000 -0.09583 -0.09409 3.06959 D7 -3.03619 0.00001 0.00000 -0.09837 -0.09788 -3.13407 D8 1.00454 0.00002 0.00000 -0.10098 -0.10252 0.90202 D9 -0.99511 -0.00003 0.00000 -0.11022 -0.10921 -1.10432 D10 1.22750 0.00000 0.00000 -0.11329 -0.11475 1.11274 D11 -0.94724 0.00000 0.00000 -0.11621 -0.11672 -1.06396 D12 -2.94615 0.00000 0.00000 -0.12223 -0.12394 -3.07009 D13 3.02172 -0.00003 0.00000 -0.11194 -0.11246 2.90925 D14 0.84699 -0.00003 0.00000 -0.11486 -0.11444 0.73255 D15 -1.15192 -0.00003 0.00000 -0.12088 -0.12166 -1.27358 D16 -0.53658 -0.00001 0.00000 -0.19247 -0.19191 -0.72849 D17 -2.71131 -0.00001 0.00000 -0.19539 -0.19388 -2.90519 D18 1.57297 -0.00001 0.00000 -0.20141 -0.20110 1.37187 D19 1.74207 -0.00001 0.00000 -0.02501 -0.02375 1.71832 D20 -1.14912 -0.00003 0.00000 -0.02178 -0.02064 -1.16976 D21 -0.09659 0.00002 0.00000 -0.03117 -0.03134 -0.12793 D22 -2.98778 0.00001 0.00000 -0.02793 -0.02822 -3.01600 D23 -2.80913 0.00001 0.00000 0.05166 0.05015 -2.75897 D24 0.58287 -0.00001 0.00000 0.05489 0.05327 0.63614 D25 -3.10223 0.00000 0.00000 -0.09357 -0.09186 3.08909 D26 0.93681 0.00000 0.00000 -0.08464 -0.08612 0.85069 D27 -1.10454 0.00000 0.00000 -0.07652 -0.07721 -1.18175 D28 1.13337 0.00000 0.00000 -0.08215 -0.08125 1.05211 D29 -1.11078 0.00000 0.00000 -0.07323 -0.07551 -1.18629 D30 3.13106 0.00000 0.00000 -0.06511 -0.06660 3.06445 D31 -0.98789 0.00000 0.00000 -0.09526 -0.09319 -1.08108 D32 3.05115 0.00001 0.00000 -0.08634 -0.08745 2.96370 D33 1.00980 0.00001 0.00000 -0.07822 -0.07854 0.93126 D34 0.97895 0.00000 0.00000 -0.11898 -0.11854 0.86041 D35 2.97849 0.00000 0.00000 -0.12614 -0.12455 2.85394 D36 -1.19801 0.00000 0.00000 -0.11946 -0.11771 -1.31572 D37 -0.81359 -0.00003 0.00000 -0.10553 -0.10601 -0.91960 D38 1.18595 -0.00003 0.00000 -0.11269 -0.11202 1.07393 D39 -2.99055 -0.00003 0.00000 -0.10602 -0.10518 -3.09573 D40 2.74546 -0.00002 0.00000 -0.18549 -0.18667 2.55879 D41 -1.53818 -0.00001 0.00000 -0.19265 -0.19268 -1.73086 D42 0.56850 -0.00001 0.00000 -0.18597 -0.18584 0.38266 D43 1.15411 0.00000 0.00000 -0.02935 -0.03028 1.12382 D44 -1.74141 0.00000 0.00000 -0.03933 -0.04047 -1.78188 D45 2.98795 0.00001 0.00000 -0.03369 -0.03331 2.95464 D46 0.09244 0.00001 0.00000 -0.04367 -0.04350 0.04894 D47 -0.58334 -0.00001 0.00000 0.04754 0.04898 -0.53437 D48 2.80432 -0.00001 0.00000 0.03756 0.03879 2.84311 D49 -0.00974 0.00001 0.00000 0.11407 0.11361 0.10388 D50 1.75960 0.00005 0.00000 -0.00415 -0.00620 1.75340 D51 -1.92540 -0.00001 0.00000 0.08310 0.08208 -1.84331 D52 -1.78069 0.00004 0.00000 0.01575 0.01726 -1.76343 D53 -0.01135 0.00008 0.00000 -0.10247 -0.10255 -0.11391 D54 2.58684 0.00002 0.00000 -0.01522 -0.01427 2.57256 D55 1.91496 -0.00004 0.00000 0.13002 0.13001 2.04497 D56 -2.59889 0.00000 0.00000 0.01179 0.01020 -2.58870 D57 -0.00070 -0.00006 0.00000 0.09904 0.09848 0.09778 D58 2.16219 0.00003 0.00000 -0.11654 -0.11936 2.04283 D59 -2.46773 -0.00002 0.00000 -0.05751 -0.05785 -2.52558 D60 0.18477 0.00006 0.00000 -0.15951 -0.15923 0.02554 D61 -2.15514 0.00000 0.00000 0.02787 0.02990 -2.12524 D62 -0.18356 0.00003 0.00000 0.00535 0.00488 -0.17868 D63 2.47875 -0.00003 0.00000 0.08873 0.08715 2.56589 D64 -0.02194 0.00001 0.00000 0.23956 0.23915 0.21721 D65 2.14433 0.00002 0.00000 0.24793 0.24681 2.39114 D66 -2.12043 0.00001 0.00000 0.25588 0.25609 -1.86434 D67 -2.19198 0.00002 0.00000 0.24442 0.24515 -1.94683 D68 -0.02571 0.00003 0.00000 0.25279 0.25282 0.22710 D69 1.99271 0.00003 0.00000 0.26074 0.26209 2.25481 D70 2.07219 0.00002 0.00000 0.25358 0.25305 2.32524 D71 -2.04473 0.00003 0.00000 0.26195 0.26072 -1.78401 D72 -0.02631 0.00002 0.00000 0.26990 0.27000 0.24369 D73 -0.00734 0.00001 0.00000 0.01519 0.01507 0.00773 D74 2.88909 0.00001 0.00000 0.02431 0.02443 2.91352 D75 -2.89927 -0.00001 0.00000 0.01760 0.01736 -2.88192 D76 -0.00285 0.00000 0.00000 0.02672 0.02672 0.02387 D77 -0.29667 -0.00006 0.00000 0.16329 0.16283 -0.13384 D78 -2.37239 -0.00004 0.00000 0.16486 0.16505 -2.20733 D79 1.78787 0.00000 0.00000 0.16319 0.16255 1.95042 D80 0.29612 0.00002 0.00000 -0.10455 -0.10441 0.19171 D81 2.37240 -0.00004 0.00000 -0.08873 -0.08926 2.28314 D82 -1.78844 -0.00008 0.00000 -0.10345 -0.10304 -1.89148 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.437338 0.001800 NO RMS Displacement 0.097793 0.001200 NO Predicted change in Energy=-5.808120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270853 0.743890 0.046254 2 6 0 -1.110138 3.468938 0.083247 3 6 0 -2.966398 1.434029 -1.210431 4 1 0 -2.621056 0.856129 -2.057650 5 6 0 -3.041137 2.813520 -1.158712 6 1 0 -2.690662 3.530745 -1.884650 7 1 0 -1.208019 4.551463 0.033328 8 1 0 -1.448875 -0.328000 -0.015566 9 6 0 -0.194060 2.838596 -0.941085 10 1 0 -0.476968 3.165941 -1.950624 11 1 0 0.821372 3.230323 -0.793378 12 6 0 -0.164587 1.285398 -0.838247 13 1 0 -0.203572 0.825253 -1.832977 14 1 0 0.791047 0.968285 -0.402154 15 6 0 -1.560102 1.403812 1.232830 16 1 0 -2.065873 0.887477 2.043389 17 6 0 -1.469037 2.812664 1.241391 18 1 0 -1.887165 3.374708 2.072561 19 8 0 -4.080564 0.904508 -0.542653 20 8 0 -4.106013 3.193564 -0.368215 21 6 0 -4.858262 2.004997 -0.109739 22 1 0 -5.055781 1.936489 0.965203 23 1 0 -5.807562 2.033742 -0.671155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730033 0.000000 3 C 2.220454 3.043051 0.000000 4 H 2.502410 3.700417 1.082132 0.000000 5 C 2.978122 2.387633 1.382482 2.194524 0.000000 6 H 3.675705 2.524776 2.219645 2.681109 1.078995 7 H 3.808112 1.088087 3.789093 4.474858 2.793156 8 H 1.088330 3.813298 2.614444 2.635579 3.702867 9 C 2.553843 1.511881 3.119489 3.326741 2.855492 10 H 3.237917 2.151591 3.121645 3.153379 2.706711 11 H 3.356298 2.134511 4.212814 4.368694 3.902072 12 C 1.516376 2.551678 2.830327 2.775870 3.272979 13 H 2.162687 3.388635 2.896787 2.428098 3.529817 14 H 2.121993 3.178582 3.871514 3.794166 4.320058 15 C 1.388209 2.405982 2.819238 3.500405 3.146460 16 H 2.154349 3.379279 3.420089 4.138567 3.861895 17 C 2.397385 1.378695 3.186558 4.004853 2.869145 18 H 3.377420 2.137761 3.963460 4.892902 3.476739 19 O 2.875253 3.973850 1.402742 2.104215 2.259262 20 O 3.769723 3.042189 2.259206 3.243900 1.379594 21 C 3.805814 4.028498 2.262007 3.181092 2.248554 22 H 4.073381 4.323695 3.058001 4.028983 3.055976 23 H 4.770757 4.969377 2.953420 3.669191 2.915283 6 7 8 9 10 6 H 0.000000 7 H 2.630348 0.000000 8 H 4.463790 4.885648 0.000000 9 C 2.757246 2.216192 3.529656 0.000000 10 H 2.244521 2.527878 4.110557 1.098345 0.000000 11 H 3.689920 2.558765 4.291931 1.098348 1.740416 12 C 3.538022 3.537735 2.220192 1.556878 2.207127 13 H 3.675320 4.286799 2.486715 2.202070 2.359536 14 H 4.570153 4.126145 2.616688 2.181501 2.972426 15 C 3.939631 3.386808 2.137764 2.941187 3.796400 16 H 4.775639 4.266269 2.469284 4.027112 4.864993 17 C 3.432221 2.133299 3.382915 2.527733 3.361244 18 H 4.040975 2.450401 4.273456 3.498011 4.268285 19 O 3.260354 4.677985 2.953418 4.359398 4.481335 20 O 2.101544 3.225444 4.425624 3.969579 3.959135 21 C 3.190095 4.453001 4.132270 4.810488 4.892073 22 H 4.032010 4.744654 4.370307 5.299439 5.565889 23 H 3.664513 5.290653 5.000578 5.677329 5.597692 11 12 13 14 15 11 H 0.000000 12 C 2.181023 0.000000 13 H 2.813475 1.096696 0.000000 14 H 2.295821 1.097258 1.748422 0.000000 15 C 3.621198 2.500168 3.402069 2.896680 0.000000 16 H 4.676789 3.475205 4.300958 3.761542 1.086007 17 C 3.092037 2.891197 3.873363 3.348276 1.411818 18 H 3.945963 3.975587 4.958572 4.368971 2.167153 19 O 5.431505 3.945545 4.086842 4.874054 3.123198 20 O 4.945830 4.404187 4.794107 5.379053 3.499745 21 C 5.850386 4.804074 5.101713 5.751084 3.611339 22 H 6.269572 5.253582 5.710392 6.082144 3.546144 23 H 6.737174 5.694832 5.849357 6.689485 4.697115 16 17 18 19 20 16 H 0.000000 17 C 2.169276 0.000000 18 H 2.493814 1.087000 0.000000 19 O 3.278244 3.693771 4.213340 0.000000 20 O 3.911016 3.112805 3.303557 2.295834 0.000000 21 C 3.698952 3.736940 3.932678 1.415382 1.430167 22 H 3.347008 3.702525 3.651691 2.071150 2.064049 23 H 4.762659 4.804930 4.969475 2.067416 2.081401 21 22 23 21 C 0.000000 22 H 1.095083 0.000000 23 H 1.103262 1.803414 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 -0.986793 1.336240 0.385670 2 6 0 -1.222892 -1.375854 0.181016 3 6 0 0.739922 0.704027 -0.858990 4 1 0 0.445766 1.362279 -1.665952 5 6 0 0.774943 -0.676497 -0.923676 6 1 0 0.435449 -1.318227 -1.721898 7 1 0 -1.152481 -2.452683 0.041684 8 1 0 -0.777305 2.403545 0.423579 9 6 0 -2.078330 -0.632815 -0.819935 10 1 0 -1.762888 -0.881510 -1.842192 11 1 0 -3.109273 -1.004417 -0.746204 12 6 0 -2.069816 0.906155 -0.584632 13 1 0 -1.977212 1.447928 -1.533656 14 1 0 -3.033707 1.214095 -0.160296 15 6 0 -0.764934 0.569122 1.521201 16 1 0 -0.279295 0.998824 2.392363 17 6 0 -0.894525 -0.831890 1.404568 18 1 0 -0.526578 -1.475214 2.199753 19 8 0 1.839477 1.140389 -0.105165 20 8 0 1.795474 -1.154909 -0.128115 21 6 0 2.568402 -0.016267 0.261059 22 1 0 2.723058 -0.045629 1.344768 23 1 0 3.538990 -0.026156 -0.263391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9478672 0.9951977 0.9260846 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.6946755558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.07D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999110 -0.040179 0.002438 0.012642 Ang= -4.84 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=329172976. 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) = -500.507702739 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 0.000618491 -0.000604017 0.001775008 2 6 -0.000820327 0.001203657 -0.001890948 3 6 -0.004468869 -0.001488103 -0.001579999 4 1 0.000663296 -0.000251942 0.000473464 5 6 0.003945849 0.001528055 0.000321647 6 1 -0.000308990 -0.000061648 -0.000326398 7 1 0.000433037 0.000161943 0.000532795 8 1 -0.000242968 0.000035391 0.000061983 9 6 0.001329929 -0.000944173 -0.000266618 10 1 0.000113657 -0.000159847 -0.000254480 11 1 0.000006994 -0.000455869 0.000314106 12 6 -0.000959455 0.001283055 -0.000785365 13 1 -0.000240052 0.000405958 -0.000169119 14 1 0.000268067 0.000271973 0.000084940 15 6 -0.000377660 0.000446905 -0.001705473 16 1 -0.000127238 0.000004197 0.000068673 17 6 -0.000595853 -0.001271997 0.002074937 18 1 -0.000086134 -0.000129902 -0.000129515 19 8 0.003996518 -0.000979111 0.000842942 20 8 -0.002542848 -0.001653973 0.000605638 21 6 -0.000496372 0.002577839 -0.000128913 22 1 0.000089222 -0.000487376 0.000000550 23 1 -0.000198292 0.000568985 0.000080145 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468869 RMS 0.001232609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955856 RMS 0.000452634 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 0.00071 0.00326 0.00354 0.00465 Eigenvalues --- 0.01336 0.01436 0.01495 0.01596 0.02275 Eigenvalues --- 0.02369 0.02510 0.02792 0.03169 0.03497 Eigenvalues --- 0.03559 0.03981 0.04262 0.04608 0.05115 Eigenvalues --- 0.05125 0.05411 0.07092 0.07147 0.07364 Eigenvalues --- 0.07440 0.07833 0.08402 0.09106 0.09418 Eigenvalues --- 0.09504 0.10046 0.10478 0.10867 0.11667 Eigenvalues --- 0.11713 0.12585 0.14447 0.18391 0.18907 Eigenvalues --- 0.23299 0.25273 0.25616 0.25970 0.28413 Eigenvalues --- 0.29509 0.29751 0.30239 0.31287 0.31677 Eigenvalues --- 0.31916 0.32546 0.33695 0.35079 0.35085 Eigenvalues --- 0.35789 0.35866 0.37346 0.38570 0.38912 Eigenvalues --- 0.41324 0.41500 0.43648 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D59 1 -0.56678 -0.55771 0.17466 -0.17088 0.15745 D63 R10 D47 D24 D50 1 -0.15161 0.12433 -0.11856 0.11675 0.11506 RFO step: Lambda0=6.478105611D-07 Lambda=-8.94807636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04080634 RMS(Int)= 0.00107372 Iteration 2 RMS(Cart)= 0.00127985 RMS(Int)= 0.00044004 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00044004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19605 -0.00039 0.00000 0.10159 0.10153 4.29758 R2 2.05665 0.00000 0.00000 -0.00032 -0.00032 2.05632 R3 2.86554 0.00057 0.00000 -0.00214 -0.00226 2.86328 R4 2.62333 -0.00097 0.00000 -0.00785 -0.00769 2.61565 R5 4.51197 -0.00036 0.00000 -0.11626 -0.11629 4.39568 R6 2.05619 0.00010 0.00000 0.00049 0.00049 2.05668 R7 2.85704 0.00093 0.00000 0.00517 0.00506 2.86210 R8 2.60536 0.00178 0.00000 0.00772 0.00799 2.61334 R9 2.04493 -0.00002 0.00000 -0.00196 -0.00196 2.04298 R10 2.61251 0.00093 0.00000 0.00334 0.00327 2.61578 R11 2.65080 -0.00183 0.00000 -0.01626 -0.01637 2.63443 R12 2.03901 0.00008 0.00000 0.00242 0.00242 2.04143 R13 2.60706 0.00151 0.00000 0.01933 0.01949 2.62655 R14 2.07557 0.00016 0.00000 -0.00036 -0.00036 2.07521 R15 2.07558 -0.00011 0.00000 -0.00108 -0.00108 2.07449 R16 2.94207 -0.00102 0.00000 -0.00156 -0.00185 2.94023 R17 2.07245 -0.00001 0.00000 0.00047 0.00047 2.07293 R18 2.07352 0.00019 0.00000 0.00127 0.00127 2.07479 R19 2.05226 0.00011 0.00000 0.00066 0.00066 2.05292 R20 2.66795 -0.00062 0.00000 -0.00314 -0.00269 2.66526 R21 2.05413 -0.00013 0.00000 -0.00100 -0.00100 2.05313 R22 2.67468 0.00196 0.00000 0.01256 0.01238 2.68706 R23 2.70262 -0.00141 0.00000 -0.01574 -0.01569 2.68693 R24 2.06941 0.00001 0.00000 -0.00100 -0.00100 2.06841 R25 2.08486 0.00014 0.00000 0.00153 0.00153 2.08639 A1 1.72042 -0.00014 0.00000 0.00594 0.00606 1.72648 A2 1.68703 -0.00007 0.00000 -0.02219 -0.02195 1.66507 A3 1.74863 -0.00012 0.00000 -0.03260 -0.03246 1.71617 A4 2.02407 0.00031 0.00000 0.00358 0.00346 2.02753 A5 2.07449 -0.00014 0.00000 0.00218 0.00202 2.07651 A6 2.07239 -0.00001 0.00000 0.01873 0.01757 2.08996 A7 1.74821 0.00037 0.00000 -0.00013 0.00000 1.74821 A8 1.59397 0.00020 0.00000 0.02726 0.02723 1.62119 A9 1.66670 -0.00045 0.00000 0.01919 0.01935 1.68604 A10 2.02441 0.00025 0.00000 -0.00126 -0.00143 2.02298 A11 2.08139 -0.00006 0.00000 -0.00460 -0.00473 2.07667 A12 2.12752 -0.00023 0.00000 -0.00991 -0.01090 2.11662 A13 1.60423 -0.00004 0.00000 -0.04160 -0.04086 1.56337 A14 1.90736 -0.00027 0.00000 -0.02802 -0.02847 1.87889 A15 1.79236 -0.00085 0.00000 -0.01406 -0.01345 1.77891 A16 2.18882 0.00008 0.00000 0.02401 0.02247 2.21129 A17 2.00931 0.00009 0.00000 0.01934 0.01804 2.02735 A18 1.89223 0.00052 0.00000 0.01221 0.01091 1.90313 A19 1.82311 0.00018 0.00000 0.03382 0.03314 1.85625 A20 1.47545 0.00019 0.00000 0.04325 0.04378 1.51923 A21 1.82408 0.00013 0.00000 -0.01430 -0.01362 1.81046 A22 2.24024 0.00010 0.00000 -0.01108 -0.01281 2.22742 A23 1.91563 -0.00067 0.00000 -0.01230 -0.01275 1.90288 A24 2.04105 0.00039 0.00000 -0.00644 -0.00697 2.03408 A25 1.92028 0.00017 0.00000 -0.00097 -0.00056 1.91972 A26 1.89691 0.00030 0.00000 -0.00440 -0.00401 1.89291 A27 1.96347 -0.00030 0.00000 0.00495 0.00367 1.96714 A28 1.82910 0.00007 0.00000 0.00620 0.00601 1.83511 A29 1.94220 -0.00003 0.00000 -0.00432 -0.00401 1.93819 A30 1.90649 -0.00017 0.00000 -0.00146 -0.00100 1.90549 A31 1.96165 0.00064 0.00000 0.00816 0.00681 1.96846 A32 1.93189 0.00006 0.00000 -0.00247 -0.00201 1.92988 A33 1.87586 -0.00017 0.00000 0.00164 0.00202 1.87788 A34 1.93692 -0.00034 0.00000 -0.00083 -0.00049 1.93643 A35 1.90822 -0.00048 0.00000 -0.00542 -0.00498 1.90325 A36 1.84438 0.00026 0.00000 -0.00171 -0.00193 1.84246 A37 2.10480 -0.00024 0.00000 -0.00486 -0.00475 2.10004 A38 2.05570 0.00054 0.00000 0.00979 0.00952 2.06522 A39 2.09435 -0.00025 0.00000 -0.00306 -0.00292 2.09143 A40 2.07911 -0.00029 0.00000 -0.00654 -0.00671 2.07241 A41 2.09017 0.00019 0.00000 0.00304 0.00310 2.09326 A42 2.08955 0.00010 0.00000 0.00130 0.00137 2.09092 A43 1.86348 0.00002 0.00000 -0.00596 -0.00722 1.85626 A44 1.85523 0.00022 0.00000 0.00294 0.00233 1.85757 A45 1.87747 -0.00006 0.00000 -0.00149 -0.00227 1.87519 A46 1.92912 -0.00046 0.00000 -0.01447 -0.01421 1.91491 A47 1.91495 0.00058 0.00000 0.00293 0.00306 1.91801 A48 1.90104 0.00016 0.00000 0.01084 0.01103 1.91207 A49 1.91661 -0.00019 0.00000 0.00041 0.00058 1.91719 A50 1.92404 -0.00002 0.00000 0.00179 0.00175 1.92579 D1 -1.01287 0.00002 0.00000 0.03941 0.03968 -0.97319 D2 3.02323 0.00004 0.00000 0.04166 0.04113 3.06436 D3 1.01688 -0.00002 0.00000 0.04621 0.04640 1.06328 D4 1.03984 0.00030 0.00000 0.03922 0.03943 1.07927 D5 -1.20726 0.00031 0.00000 0.04148 0.04089 -1.16637 D6 3.06959 0.00025 0.00000 0.04603 0.04615 3.11574 D7 -3.13407 0.00024 0.00000 0.04466 0.04491 -3.08916 D8 0.90202 0.00026 0.00000 0.04692 0.04636 0.94839 D9 -1.10432 0.00020 0.00000 0.05147 0.05163 -1.05269 D10 1.11274 0.00023 0.00000 0.03941 0.03904 1.15178 D11 -1.06396 0.00015 0.00000 0.03631 0.03614 -1.02782 D12 -3.07009 -0.00009 0.00000 0.03871 0.03835 -3.03174 D13 2.90925 0.00011 0.00000 0.03531 0.03514 2.94439 D14 0.73255 0.00003 0.00000 0.03221 0.03224 0.76479 D15 -1.27358 -0.00021 0.00000 0.03461 0.03445 -1.23913 D16 -0.72849 0.00040 0.00000 0.08587 0.08599 -0.64249 D17 -2.90519 0.00032 0.00000 0.08276 0.08309 -2.82209 D18 1.37187 0.00008 0.00000 0.08517 0.08530 1.45717 D19 1.71832 -0.00016 0.00000 0.01298 0.01320 1.73152 D20 -1.16976 -0.00034 0.00000 0.00514 0.00533 -1.16442 D21 -0.12793 0.00013 0.00000 0.02547 0.02542 -0.10251 D22 -3.01600 -0.00006 0.00000 0.01763 0.01755 -2.99845 D23 -2.75897 -0.00031 0.00000 -0.02714 -0.02743 -2.78640 D24 0.63614 -0.00049 0.00000 -0.03498 -0.03530 0.60084 D25 3.08909 0.00031 0.00000 0.03838 0.03912 3.12822 D26 0.85069 0.00015 0.00000 0.03617 0.03557 0.88626 D27 -1.18175 -0.00031 0.00000 0.03270 0.03265 -1.14910 D28 1.05211 -0.00003 0.00000 0.03390 0.03461 1.08672 D29 -1.18629 -0.00020 0.00000 0.03169 0.03106 -1.15523 D30 3.06445 -0.00065 0.00000 0.02821 0.02814 3.09259 D31 -1.08108 0.00022 0.00000 0.03870 0.03948 -1.04160 D32 2.96370 0.00005 0.00000 0.03649 0.03593 2.99963 D33 0.93126 -0.00041 0.00000 0.03302 0.03301 0.96426 D34 0.86041 0.00022 0.00000 0.03781 0.03791 0.89832 D35 2.85394 0.00055 0.00000 0.04225 0.04255 2.89649 D36 -1.31572 0.00035 0.00000 0.04058 0.04090 -1.27482 D37 -0.91960 -0.00033 0.00000 0.02440 0.02433 -0.89527 D38 1.07393 0.00000 0.00000 0.02884 0.02897 1.10290 D39 -3.09573 -0.00020 0.00000 0.02717 0.02732 -3.06841 D40 2.55879 -0.00021 0.00000 0.07667 0.07644 2.63523 D41 -1.73086 0.00012 0.00000 0.08111 0.08108 -1.64979 D42 0.38266 -0.00008 0.00000 0.07943 0.07943 0.46209 D43 1.12382 0.00006 0.00000 0.01297 0.01284 1.13667 D44 -1.78188 0.00002 0.00000 0.02328 0.02309 -1.75879 D45 2.95464 0.00021 0.00000 0.02329 0.02334 2.97798 D46 0.04894 0.00017 0.00000 0.03359 0.03358 0.08252 D47 -0.53437 0.00014 0.00000 -0.03005 -0.02977 -0.56414 D48 2.84311 0.00010 0.00000 -0.01975 -0.01952 2.82359 D49 0.10388 0.00002 0.00000 -0.04931 -0.04942 0.05446 D50 1.75340 0.00045 0.00000 0.03153 0.03088 1.78428 D51 -1.84331 0.00006 0.00000 -0.04433 -0.04440 -1.88771 D52 -1.76343 0.00026 0.00000 0.01704 0.01763 -1.74580 D53 -0.11391 0.00069 0.00000 0.09788 0.09793 -0.01598 D54 2.57256 0.00030 0.00000 0.02202 0.02265 2.59522 D55 2.04497 -0.00085 0.00000 -0.07339 -0.07364 1.97133 D56 -2.58870 -0.00042 0.00000 0.00745 0.00666 -2.58203 D57 0.09778 -0.00081 0.00000 -0.06841 -0.06861 0.02916 D58 2.04283 0.00021 0.00000 0.05545 0.05494 2.09777 D59 -2.52558 -0.00024 0.00000 0.00648 0.00636 -2.51922 D60 0.02554 0.00071 0.00000 0.08885 0.08909 0.11463 D61 -2.12524 0.00045 0.00000 -0.00827 -0.00796 -2.13321 D62 -0.17868 0.00043 0.00000 0.01822 0.01789 -0.16080 D63 2.56589 0.00005 0.00000 -0.04908 -0.04951 2.51639 D64 0.21721 -0.00032 0.00000 -0.10041 -0.10047 0.11674 D65 2.39114 -0.00002 0.00000 -0.09818 -0.09837 2.29277 D66 -1.86434 -0.00019 0.00000 -0.10400 -0.10397 -1.96831 D67 -1.94683 -0.00030 0.00000 -0.09955 -0.09941 -2.04624 D68 0.22710 0.00000 0.00000 -0.09731 -0.09732 0.12979 D69 2.25481 -0.00017 0.00000 -0.10313 -0.10291 2.15190 D70 2.32524 -0.00026 0.00000 -0.10375 -0.10383 2.22141 D71 -1.78401 0.00004 0.00000 -0.10152 -0.10173 -1.88574 D72 0.24369 -0.00013 0.00000 -0.10734 -0.10732 0.13637 D73 0.00773 0.00003 0.00000 0.00856 0.00852 0.01625 D74 2.91352 0.00009 0.00000 -0.00150 -0.00147 2.91205 D75 -2.88192 -0.00015 0.00000 0.00106 0.00097 -2.88094 D76 0.02387 -0.00009 0.00000 -0.00900 -0.00902 0.01485 D77 -0.13384 -0.00053 0.00000 -0.07844 -0.07839 -0.21223 D78 -2.20733 -0.00042 0.00000 -0.08244 -0.08234 -2.28967 D79 1.95042 -0.00047 0.00000 -0.07717 -0.07731 1.87311 D80 0.19171 0.00003 0.00000 0.03836 0.03822 0.22993 D81 2.28314 -0.00047 0.00000 0.02626 0.02606 2.30920 D82 -1.89148 -0.00052 0.00000 0.03547 0.03555 -1.85593 Item Value Threshold Converged? Maximum Force 0.001956 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.161796 0.001800 NO RMS Displacement 0.040678 0.001200 NO Predicted change in Energy=-5.730887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224911 0.726125 0.057425 2 6 0 -1.154394 3.457425 0.070071 3 6 0 -2.991214 1.417696 -1.197089 4 1 0 -2.643005 0.800114 -2.013246 5 6 0 -3.016902 2.801150 -1.159187 6 1 0 -2.684704 3.488085 -1.923886 7 1 0 -1.265246 4.539129 0.023989 8 1 0 -1.386607 -0.348345 -0.001370 9 6 0 -0.188082 2.848263 -0.924441 10 1 0 -0.421183 3.200153 -1.938237 11 1 0 0.817930 3.232682 -0.711667 12 6 0 -0.164523 1.293712 -0.864094 13 1 0 -0.254433 0.860839 -1.868001 14 1 0 0.812950 0.964504 -0.487773 15 6 0 -1.540907 1.388531 1.230972 16 1 0 -2.031485 0.860528 2.043818 17 6 0 -1.493883 2.798128 1.237354 18 1 0 -1.936469 3.349425 2.062344 19 8 0 -4.072540 0.922616 -0.469707 20 8 0 -4.089921 3.213195 -0.377717 21 6 0 -4.860299 2.049298 -0.106506 22 1 0 -5.095668 2.006445 0.961584 23 1 0 -5.788769 2.066773 -0.703672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732239 0.000000 3 C 2.274181 3.023259 0.000000 4 H 2.510805 3.690186 1.081096 0.000000 5 C 2.999517 2.326093 1.384211 2.207569 0.000000 6 H 3.699325 2.513693 2.215557 2.689779 1.080278 7 H 3.813364 1.088346 3.770059 4.475353 2.736563 8 H 1.088158 3.813516 2.668971 2.635363 3.730646 9 C 2.557840 1.514560 3.158862 3.377435 2.838935 10 H 3.278636 2.153390 3.214267 3.271439 2.739321 11 H 3.323782 2.133468 4.247280 4.426010 3.884898 12 C 1.515181 2.556201 2.848937 2.776160 3.239679 13 H 2.160379 3.362783 2.872313 2.393755 3.449414 14 H 2.122956 3.224328 3.896175 3.781233 4.300214 15 C 1.384142 2.403623 2.828377 3.476464 3.144346 16 H 2.148112 3.377697 3.425638 4.103337 3.872506 17 C 2.399536 1.382922 3.173973 3.984839 2.839542 18 H 3.377531 2.143002 3.932934 4.858870 3.441831 19 O 2.902666 3.902844 1.394079 2.107389 2.262442 20 O 3.818789 2.979510 2.258838 3.254456 1.389909 21 C 3.872171 3.968341 2.254279 3.180017 2.252006 22 H 4.176061 4.293457 3.071681 4.039852 3.074165 23 H 4.817199 4.900002 2.913945 3.635277 2.903454 6 7 8 9 10 6 H 0.000000 7 H 2.629405 0.000000 8 H 4.483226 4.889046 0.000000 9 C 2.764305 2.217844 3.536499 0.000000 10 H 2.281805 2.521037 4.156361 1.098155 0.000000 11 H 3.715258 2.566635 4.264769 1.097775 1.743827 12 C 3.505673 3.540200 2.221291 1.555900 2.203219 13 H 3.579352 4.258073 2.495647 2.201037 2.346301 14 H 4.545819 4.166383 2.607338 2.177452 2.936845 15 C 3.958475 3.385124 2.135231 2.933728 3.818329 16 H 4.803480 4.266021 2.461714 4.019924 4.891184 17 C 3.447830 2.134388 3.383228 2.526061 3.375897 18 H 4.058215 2.453737 4.270218 3.496985 4.280540 19 O 3.259196 4.604759 3.008141 4.359349 4.547105 20 O 2.107330 3.146150 4.487105 3.956821 3.986857 21 C 3.179024 4.375008 4.222118 4.810091 4.938163 22 H 4.041528 4.686758 4.497716 5.324486 5.628918 23 H 3.625502 5.206178 5.070014 5.659255 5.623137 11 12 13 14 15 11 H 0.000000 12 C 2.179002 0.000000 13 H 2.848281 1.096946 0.000000 14 H 2.279207 1.097930 1.747879 0.000000 15 C 3.569152 2.508531 3.396631 2.945255 0.000000 16 H 4.619413 3.482693 4.296538 3.809275 1.086358 17 C 3.054832 2.906295 3.864266 3.414633 1.410395 18 H 3.910944 3.991214 4.946707 4.444126 2.166276 19 O 5.414023 3.945359 4.066569 4.885703 3.085215 20 O 4.919238 4.396559 4.739778 5.395079 3.523457 21 C 5.831715 4.816136 5.072406 5.788601 3.639206 22 H 6.266903 5.306344 5.723332 6.172362 3.618109 23 H 6.708791 5.679393 5.782630 6.696589 4.716693 16 17 18 19 20 16 H 0.000000 17 C 2.166494 0.000000 18 H 2.490779 1.086471 0.000000 19 O 3.238451 3.616776 4.106517 0.000000 20 O 3.954243 3.085473 3.257271 2.292492 0.000000 21 C 3.746899 3.701278 3.865621 1.421932 1.421863 22 H 3.445805 3.698062 3.604970 2.066415 2.064340 23 H 4.808421 4.769539 4.912866 2.075880 2.075238 21 22 23 21 C 0.000000 22 H 1.094555 0.000000 23 H 1.104069 1.804746 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051362 1.356441 0.330930 2 6 0 -1.150064 -1.372607 0.243280 3 6 0 0.747960 0.689882 -0.889741 4 1 0 0.432985 1.339982 -1.694060 5 6 0 0.758304 -0.694248 -0.900689 6 1 0 0.444359 -1.349767 -1.699898 7 1 0 -1.048783 -2.453180 0.162031 8 1 0 -0.876893 2.430417 0.315991 9 6 0 -2.077022 -0.717572 -0.759500 10 1 0 -1.814426 -1.035843 -1.777190 11 1 0 -3.093327 -1.097868 -0.593341 12 6 0 -2.086714 0.834021 -0.644210 13 1 0 -1.959558 1.301240 -1.628501 14 1 0 -3.072589 1.160721 -0.288165 15 6 0 -0.780746 0.649216 1.489571 16 1 0 -0.311711 1.142406 2.336295 17 6 0 -0.842305 -0.759093 1.443846 18 1 0 -0.432623 -1.344340 2.262423 19 8 0 1.809860 1.146505 -0.110434 20 8 0 1.800892 -1.145947 -0.100174 21 6 0 2.573783 -0.001236 0.237424 22 1 0 2.774456 0.000968 1.313424 23 1 0 3.521093 -0.008017 -0.329610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497596 0.9990134 0.9282876 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0644797730 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.023514 -0.002212 -0.007857 Ang= 2.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508243675 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000252949 0.000001410 0.000221784 2 6 -0.000138735 -0.000271902 0.000175798 3 6 -0.000382500 0.000673234 -0.000174531 4 1 -0.000023996 0.000036315 -0.000012537 5 6 -0.000543584 -0.000704563 0.000199310 6 1 -0.000073382 -0.000209595 -0.000137929 7 1 -0.000035079 -0.000027759 0.000001657 8 1 0.000072192 0.000001779 -0.000035051 9 6 -0.000208872 0.000258049 -0.000024276 10 1 0.000181118 0.000107057 0.000016889 11 1 -0.000033189 0.000005955 0.000158553 12 6 0.000084532 -0.000097250 0.000269645 13 1 -0.000185282 0.000027516 0.000027373 14 1 0.000012400 -0.000167065 -0.000237118 15 6 -0.000120059 -0.000271861 -0.000103585 16 1 0.000008744 -0.000011428 -0.000012188 17 6 0.000227262 0.000425914 -0.000267521 18 1 -0.000053074 0.000004069 -0.000020904 19 8 0.000065343 0.000483694 0.000350590 20 8 0.000834225 0.000337150 0.000152803 21 6 0.000150393 -0.000554815 -0.000521531 22 1 -0.000051392 0.000030034 -0.000017766 23 1 -0.000040014 -0.000075939 -0.000009465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834225 RMS 0.000252062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653053 RMS 0.000116473 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 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00051 0.00326 0.00356 0.00485 Eigenvalues --- 0.01337 0.01436 0.01495 0.01596 0.02279 Eigenvalues --- 0.02374 0.02510 0.02795 0.03172 0.03501 Eigenvalues --- 0.03570 0.03983 0.04262 0.04618 0.05127 Eigenvalues --- 0.05132 0.05427 0.07103 0.07151 0.07366 Eigenvalues --- 0.07443 0.07833 0.08406 0.09129 0.09415 Eigenvalues --- 0.09510 0.10040 0.10480 0.10868 0.11675 Eigenvalues --- 0.11714 0.12596 0.14471 0.18483 0.18939 Eigenvalues --- 0.23225 0.25296 0.25691 0.25884 0.28459 Eigenvalues --- 0.29378 0.29743 0.30244 0.31292 0.31682 Eigenvalues --- 0.31913 0.32546 0.33700 0.35079 0.35085 Eigenvalues --- 0.35789 0.35867 0.37313 0.38570 0.38909 Eigenvalues --- 0.41349 0.41499 0.43666 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56865 0.55539 0.17360 -0.17350 -0.15633 D63 R10 D24 D47 D16 1 0.15192 -0.12419 -0.11875 0.11687 0.11632 RFO step: Lambda0=1.990482785D-06 Lambda=-2.84156611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04920230 RMS(Int)= 0.00147155 Iteration 2 RMS(Cart)= 0.00194292 RMS(Int)= 0.00039135 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00039134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29758 0.00018 0.00000 0.02835 0.02830 4.32588 R2 2.05632 -0.00001 0.00000 0.00019 0.00019 2.05651 R3 2.86328 -0.00015 0.00000 -0.00163 -0.00158 2.86170 R4 2.61565 -0.00012 0.00000 -0.00132 -0.00128 2.61437 R5 4.39568 0.00003 0.00000 -0.04617 -0.04621 4.34947 R6 2.05668 -0.00002 0.00000 -0.00028 -0.00028 2.05639 R7 2.86210 -0.00020 0.00000 -0.00160 -0.00162 2.86048 R8 2.61334 -0.00036 0.00000 -0.00091 -0.00082 2.61252 R9 2.04298 -0.00002 0.00000 0.00002 0.00002 2.04300 R10 2.61578 -0.00065 0.00000 -0.00210 -0.00242 2.61336 R11 2.63443 -0.00024 0.00000 -0.00078 -0.00092 2.63351 R12 2.04143 -0.00006 0.00000 0.00113 0.00113 2.04256 R13 2.62655 -0.00051 0.00000 0.00225 0.00229 2.62884 R14 2.07521 -0.00002 0.00000 -0.00137 -0.00137 2.07385 R15 2.07449 0.00000 0.00000 0.00026 0.00026 2.07475 R16 2.94023 0.00016 0.00000 0.00302 0.00306 2.94328 R17 2.07293 -0.00002 0.00000 0.00096 0.00096 2.07389 R18 2.07479 -0.00002 0.00000 -0.00043 -0.00043 2.07435 R19 2.05292 -0.00001 0.00000 -0.00017 -0.00017 2.05275 R20 2.66526 0.00023 0.00000 0.00103 0.00116 2.66642 R21 2.05313 0.00001 0.00000 -0.00023 -0.00023 2.05290 R22 2.68706 -0.00055 0.00000 -0.00717 -0.00711 2.67995 R23 2.68693 0.00021 0.00000 0.00190 0.00209 2.68902 R24 2.06841 -0.00001 0.00000 -0.00155 -0.00155 2.06686 R25 2.08639 0.00004 0.00000 0.00151 0.00151 2.08790 A1 1.72648 0.00003 0.00000 0.00948 0.00960 1.73608 A2 1.66507 0.00004 0.00000 -0.01603 -0.01629 1.64878 A3 1.71617 -0.00011 0.00000 -0.01470 -0.01443 1.70173 A4 2.02753 -0.00005 0.00000 -0.00483 -0.00447 2.02307 A5 2.07651 0.00002 0.00000 0.00018 0.00022 2.07673 A6 2.08996 0.00005 0.00000 0.01426 0.01360 2.10357 A7 1.74821 0.00002 0.00000 -0.01056 -0.01041 1.73780 A8 1.62119 0.00004 0.00000 0.02348 0.02319 1.64439 A9 1.68604 -0.00004 0.00000 0.00989 0.01012 1.69617 A10 2.02298 -0.00007 0.00000 0.00042 0.00084 2.02382 A11 2.07667 0.00000 0.00000 0.00025 0.00025 2.07692 A12 2.11662 0.00007 0.00000 -0.00975 -0.01048 2.10614 A13 1.56337 0.00003 0.00000 -0.01125 -0.01107 1.55230 A14 1.87889 0.00005 0.00000 -0.00648 -0.00712 1.87177 A15 1.77891 -0.00014 0.00000 0.00692 0.00761 1.78653 A16 2.21129 -0.00004 0.00000 0.00302 0.00303 2.21432 A17 2.02735 0.00001 0.00000 0.00746 0.00769 2.03504 A18 1.90313 0.00005 0.00000 -0.00314 -0.00354 1.89959 A19 1.85625 0.00006 0.00000 0.01040 0.00980 1.86605 A20 1.51923 0.00010 0.00000 0.02672 0.02717 1.54640 A21 1.81046 -0.00027 0.00000 -0.02721 -0.02668 1.78378 A22 2.22742 -0.00015 0.00000 -0.01258 -0.01289 2.21453 A23 1.90288 0.00020 0.00000 0.00101 0.00077 1.90365 A24 2.03408 -0.00003 0.00000 0.00419 0.00456 2.03864 A25 1.91972 -0.00002 0.00000 0.00268 0.00325 1.92297 A26 1.89291 -0.00004 0.00000 -0.00825 -0.00772 1.88519 A27 1.96714 0.00001 0.00000 0.00357 0.00179 1.96893 A28 1.83511 -0.00002 0.00000 0.00253 0.00226 1.83737 A29 1.93819 0.00002 0.00000 -0.00053 -0.00006 1.93813 A30 1.90549 0.00004 0.00000 -0.00034 0.00024 1.90573 A31 1.96846 -0.00007 0.00000 0.00207 0.00035 1.96881 A32 1.92988 -0.00002 0.00000 -0.00838 -0.00782 1.92206 A33 1.87788 0.00001 0.00000 0.00721 0.00769 1.88557 A34 1.93643 0.00001 0.00000 -0.00041 0.00005 1.93647 A35 1.90325 0.00011 0.00000 0.00399 0.00451 1.90775 A36 1.84246 -0.00004 0.00000 -0.00443 -0.00467 1.83779 A37 2.10004 0.00001 0.00000 -0.00313 -0.00296 2.09708 A38 2.06522 -0.00005 0.00000 0.00268 0.00233 2.06755 A39 2.09143 0.00004 0.00000 -0.00034 -0.00016 2.09127 A40 2.07241 -0.00001 0.00000 -0.00279 -0.00308 2.06932 A41 2.09326 -0.00001 0.00000 0.00291 0.00305 2.09632 A42 2.09092 0.00001 0.00000 -0.00060 -0.00045 2.09047 A43 1.85626 -0.00006 0.00000 -0.00643 -0.00830 1.84796 A44 1.85757 -0.00024 0.00000 -0.01190 -0.01327 1.84430 A45 1.87519 0.00001 0.00000 -0.00225 -0.00339 1.87180 A46 1.91491 -0.00002 0.00000 0.00002 0.00029 1.91520 A47 1.91801 -0.00001 0.00000 0.00049 0.00078 1.91879 A48 1.91207 -0.00006 0.00000 -0.00209 -0.00189 1.91018 A49 1.91719 0.00012 0.00000 0.00136 0.00172 1.91891 A50 1.92579 -0.00003 0.00000 0.00234 0.00232 1.92811 D1 -0.97319 0.00003 0.00000 0.04083 0.04085 -0.93233 D2 3.06436 0.00005 0.00000 0.04368 0.04360 3.10796 D3 1.06328 0.00004 0.00000 0.04655 0.04688 1.11016 D4 1.07927 -0.00001 0.00000 0.03401 0.03430 1.11357 D5 -1.16637 0.00001 0.00000 0.03686 0.03704 -1.12933 D6 3.11574 0.00000 0.00000 0.03973 0.04032 -3.12713 D7 -3.08916 0.00003 0.00000 0.04212 0.04207 -3.04710 D8 0.94839 0.00005 0.00000 0.04497 0.04481 0.99320 D9 -1.05269 0.00004 0.00000 0.04783 0.04809 -1.00460 D10 1.15178 -0.00007 0.00000 0.05803 0.05775 1.20953 D11 -1.02782 -0.00001 0.00000 0.06350 0.06344 -0.96437 D12 -3.03174 0.00004 0.00000 0.06911 0.06882 -2.96292 D13 2.94439 -0.00002 0.00000 0.05936 0.05924 3.00363 D14 0.76479 0.00003 0.00000 0.06483 0.06493 0.82973 D15 -1.23913 0.00009 0.00000 0.07044 0.07031 -1.16882 D16 -0.64249 0.00003 0.00000 0.08179 0.08180 -0.56069 D17 -2.82209 0.00008 0.00000 0.08726 0.08750 -2.73459 D18 1.45717 0.00013 0.00000 0.09287 0.09287 1.55004 D19 1.73152 0.00000 0.00000 0.00797 0.00826 1.73978 D20 -1.16442 0.00002 0.00000 0.01158 0.01184 -1.15258 D21 -0.10251 0.00002 0.00000 0.00572 0.00568 -0.09682 D22 -2.99845 0.00004 0.00000 0.00933 0.00927 -2.98918 D23 -2.78640 -0.00001 0.00000 -0.01621 -0.01653 -2.80293 D24 0.60084 0.00001 0.00000 -0.01261 -0.01294 0.58790 D25 3.12822 -0.00004 0.00000 0.04087 0.04098 -3.11399 D26 0.88626 0.00007 0.00000 0.04348 0.04327 0.92953 D27 -1.14910 0.00010 0.00000 0.03432 0.03406 -1.11504 D28 1.08672 0.00002 0.00000 0.03667 0.03650 1.12322 D29 -1.15523 0.00013 0.00000 0.03929 0.03879 -1.11644 D30 3.09259 0.00016 0.00000 0.03012 0.02958 3.12217 D31 -1.04160 -0.00005 0.00000 0.04132 0.04148 -1.00013 D32 2.99963 0.00006 0.00000 0.04394 0.04377 3.04339 D33 0.96426 0.00009 0.00000 0.03477 0.03456 0.99882 D34 0.89832 0.00009 0.00000 0.06476 0.06480 0.96312 D35 2.89649 0.00004 0.00000 0.06464 0.06494 2.96144 D36 -1.27482 0.00007 0.00000 0.06082 0.06108 -1.21374 D37 -0.89527 0.00006 0.00000 0.06459 0.06448 -0.83079 D38 1.10290 0.00001 0.00000 0.06447 0.06463 1.16753 D39 -3.06841 0.00004 0.00000 0.06065 0.06076 -3.00765 D40 2.63523 0.00008 0.00000 0.08959 0.08935 2.72457 D41 -1.64979 0.00003 0.00000 0.08948 0.08949 -1.56029 D42 0.46209 0.00006 0.00000 0.08565 0.08563 0.54771 D43 1.13667 0.00001 0.00000 0.01420 0.01395 1.15062 D44 -1.75879 0.00004 0.00000 0.01646 0.01619 -1.74260 D45 2.97798 0.00000 0.00000 0.00786 0.00792 2.98590 D46 0.08252 0.00003 0.00000 0.01013 0.01017 0.09268 D47 -0.56414 -0.00003 0.00000 -0.01795 -0.01766 -0.58180 D48 2.82359 0.00000 0.00000 -0.01568 -0.01541 2.80818 D49 0.05446 -0.00003 0.00000 -0.05033 -0.05041 0.00405 D50 1.78428 0.00009 0.00000 -0.01145 -0.01181 1.77247 D51 -1.88771 0.00015 0.00000 -0.02455 -0.02480 -1.91251 D52 -1.74580 -0.00009 0.00000 -0.03128 -0.03109 -1.77689 D53 -0.01598 0.00003 0.00000 0.00760 0.00750 -0.00848 D54 2.59522 0.00009 0.00000 -0.00550 -0.00549 2.58973 D55 1.97133 -0.00015 0.00000 -0.04692 -0.04667 1.92466 D56 -2.58203 -0.00002 0.00000 -0.00804 -0.00807 -2.59011 D57 0.02916 0.00004 0.00000 -0.02114 -0.02106 0.00810 D58 2.09777 0.00009 0.00000 0.06612 0.06546 2.16323 D59 -2.51922 0.00006 0.00000 0.05873 0.05873 -2.46049 D60 0.11463 0.00008 0.00000 0.07136 0.07127 0.18590 D61 -2.13321 -0.00012 0.00000 -0.03641 -0.03579 -2.16900 D62 -0.16080 -0.00009 0.00000 -0.03721 -0.03703 -0.19783 D63 2.51639 -0.00009 0.00000 -0.05430 -0.05439 2.46200 D64 0.11674 -0.00004 0.00000 -0.10907 -0.10906 0.00768 D65 2.29277 -0.00011 0.00000 -0.11890 -0.11909 2.17368 D66 -1.96831 -0.00009 0.00000 -0.12214 -0.12206 -2.09036 D67 -2.04624 -0.00003 0.00000 -0.11484 -0.11464 -2.16088 D68 0.12979 -0.00010 0.00000 -0.12468 -0.12467 0.00512 D69 2.15190 -0.00008 0.00000 -0.12791 -0.12764 2.02426 D70 2.22141 -0.00005 0.00000 -0.11741 -0.11749 2.10392 D71 -1.88574 -0.00012 0.00000 -0.12724 -0.12752 -2.01327 D72 0.13637 -0.00010 0.00000 -0.13048 -0.13049 0.00588 D73 0.01625 0.00000 0.00000 -0.01775 -0.01776 -0.00151 D74 2.91205 -0.00003 0.00000 -0.01951 -0.01949 2.89255 D75 -2.88094 0.00002 0.00000 -0.01375 -0.01378 -2.89472 D76 0.01485 -0.00001 0.00000 -0.01551 -0.01551 -0.00066 D77 -0.21223 -0.00013 0.00000 -0.09435 -0.09452 -0.30675 D78 -2.28967 -0.00005 0.00000 -0.09054 -0.09044 -2.38012 D79 1.87311 0.00001 0.00000 -0.09377 -0.09402 1.77910 D80 0.22993 0.00014 0.00000 0.08123 0.08124 0.31118 D81 2.30920 0.00009 0.00000 0.07878 0.07859 2.38778 D82 -1.85593 0.00008 0.00000 0.08121 0.08135 -1.77459 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.224150 0.001800 NO RMS Displacement 0.049198 0.001200 NO Predicted change in Energy=-1.893079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189051 0.720306 0.063618 2 6 0 -1.180516 3.451631 0.065742 3 6 0 -3.004038 1.392908 -1.158536 4 1 0 -2.678453 0.745558 -1.960861 5 6 0 -3.008861 2.775830 -1.158180 6 1 0 -2.681135 3.425912 -1.957107 7 1 0 -1.316347 4.530045 0.013358 8 1 0 -1.327373 -0.357846 0.011066 9 6 0 -0.175584 2.862705 -0.900990 10 1 0 -0.347524 3.254954 -1.911404 11 1 0 0.821361 3.223897 -0.616293 12 6 0 -0.175954 1.305189 -0.898045 13 1 0 -0.343023 0.910889 -1.908501 14 1 0 0.818230 0.942587 -0.606388 15 6 0 -1.506719 1.380612 1.237096 16 1 0 -1.971630 0.841759 2.057750 17 6 0 -1.502950 2.791615 1.236933 18 1 0 -1.965762 3.332426 2.057593 19 8 0 -4.069997 0.938992 -0.384075 20 8 0 -4.068308 3.226480 -0.377345 21 6 0 -4.869658 2.079572 -0.117951 22 1 0 -5.175724 2.079151 0.932085 23 1 0 -5.755249 2.081296 -0.778601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731338 0.000000 3 C 2.289156 3.010387 0.000000 4 H 2.513458 3.697805 1.081107 0.000000 5 C 3.004942 2.301638 1.382931 2.208047 0.000000 6 H 3.691876 2.518817 2.207960 2.680358 1.080877 7 H 3.812196 1.088196 3.750102 4.480537 2.704510 8 H 1.088258 3.812698 2.691526 2.632758 3.743589 9 C 2.558800 1.513702 3.197935 3.445285 2.846252 10 H 3.321644 2.154452 3.330329 3.425309 2.807066 11 H 3.282073 2.127099 4.275538 4.494299 3.894227 12 C 1.514348 2.558367 2.841410 2.775836 3.202470 13 H 2.154377 3.324816 2.806384 2.341860 3.338814 14 H 2.127790 3.277505 3.888109 3.755025 4.279238 15 C 1.383463 2.401582 2.825097 3.464562 3.152842 16 H 2.145633 3.377185 3.422591 4.081432 3.893416 17 C 2.401150 1.382488 3.154032 3.974172 2.829238 18 H 3.376742 2.144363 3.896567 4.831955 3.426230 19 O 2.923714 3.855488 1.393592 2.111887 2.258146 20 O 3.842588 2.930250 2.259406 3.254872 1.391121 21 C 3.927778 3.940311 2.243850 3.158685 2.242637 22 H 4.300495 4.312300 3.091577 4.047712 3.090286 23 H 4.838573 4.849630 2.861361 3.556488 2.858164 6 7 8 9 10 6 H 0.000000 7 H 2.639031 0.000000 8 H 4.474729 4.887903 0.000000 9 C 2.776755 2.217519 3.539832 0.000000 10 H 2.340311 2.503833 4.208125 1.097432 0.000000 11 H 3.755805 2.583076 4.223685 1.097912 1.744869 12 C 3.448914 3.539893 2.217641 1.557519 2.204068 13 H 3.434308 4.211791 2.502673 2.202885 2.344071 14 H 4.498544 4.220231 2.583793 2.182043 2.899843 15 C 3.970572 3.384184 2.134842 2.922316 3.843168 16 H 4.827041 4.267597 2.458258 4.008010 4.920915 17 C 3.462997 2.134033 3.384180 2.517473 3.385516 18 H 4.079010 2.456609 4.267777 3.489784 4.286914 19 O 3.253942 4.542709 3.059397 4.374280 4.642544 20 O 2.111794 3.070052 4.528904 3.944596 4.024721 21 C 3.159867 4.318342 4.301794 4.822943 5.004766 22 H 4.047737 4.663231 4.647261 5.382891 5.725334 23 H 3.556268 5.131024 5.116548 5.635444 5.648380 11 12 13 14 15 11 H 0.000000 12 C 2.180702 0.000000 13 H 2.894062 1.097454 0.000000 14 H 2.281333 1.097700 1.744996 0.000000 15 C 3.500387 2.517033 3.386682 2.999281 0.000000 16 H 4.541573 3.489404 4.288156 3.858900 1.086267 17 C 3.003954 2.920361 3.843997 3.493509 1.411007 18 H 3.863872 4.006108 4.922096 4.534174 2.166452 19 O 5.403712 3.944850 4.026786 4.893281 3.064901 20 O 4.895505 4.371831 4.645874 5.398785 3.546179 21 C 5.826279 4.820692 5.006228 5.820943 3.692432 22 H 6.298647 5.380157 5.726148 6.291753 3.747344 23 H 6.677101 5.634282 5.651435 6.673600 4.754366 16 17 18 19 20 16 H 0.000000 17 C 2.166872 0.000000 18 H 2.490674 1.086350 0.000000 19 O 3.221042 3.556629 4.014732 0.000000 20 O 4.001580 3.062037 3.218827 2.287498 0.000000 21 C 3.829415 3.698302 3.838651 1.418169 1.422970 22 H 3.614482 3.753639 3.625096 2.062734 2.063332 23 H 4.888467 4.759094 4.895869 2.073784 2.078032 21 22 23 21 C 0.000000 22 H 1.093733 0.000000 23 H 1.104868 1.806183 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093244 1.364499 0.291680 2 6 0 -1.107462 -1.366773 0.278811 3 6 0 0.753035 0.694434 -0.884118 4 1 0 0.450804 1.346781 -1.691518 5 6 0 0.754995 -0.688477 -0.891104 6 1 0 0.447858 -1.333554 -1.702176 7 1 0 -0.972475 -2.445189 0.224325 8 1 0 -0.951317 2.442608 0.248749 9 6 0 -2.084418 -0.770471 -0.711781 10 1 0 -1.885773 -1.157691 -1.719233 11 1 0 -3.089505 -1.130977 -0.456346 12 6 0 -2.080919 0.787003 -0.700411 13 1 0 -1.885521 1.186329 -1.703787 14 1 0 -3.081944 1.150234 -0.434031 15 6 0 -0.809084 0.697230 1.469803 16 1 0 -0.365636 1.230660 2.305735 17 6 0 -0.815756 -0.713740 1.461913 18 1 0 -0.376630 -1.259951 2.291959 19 8 0 1.798392 1.141849 -0.078422 20 8 0 1.791805 -1.145632 -0.084102 21 6 0 2.588138 -0.001900 0.203252 22 1 0 2.865431 -0.007768 1.261234 23 1 0 3.491425 -0.002047 -0.432990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9564941 1.0004589 0.9283898 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5051680297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012974 -0.000324 -0.003828 Ang= 1.55 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=329172976. 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) = -500.508368806 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010224 -0.000052173 -0.000024289 2 6 -0.000161774 0.000251934 -0.000436130 3 6 -0.000153630 -0.001076353 -0.000151126 4 1 0.000080343 -0.000087826 0.000058019 5 6 0.001266042 0.001175556 -0.000414274 6 1 0.000083171 0.000284651 0.000100820 7 1 -0.000003626 0.000043386 0.000038539 8 1 -0.000034676 -0.000017404 0.000063602 9 6 0.000384827 -0.000248678 0.000004199 10 1 -0.000043927 -0.000084948 -0.000065023 11 1 0.000008594 -0.000055641 -0.000002473 12 6 -0.000250568 0.000171963 -0.000375731 13 1 0.000026408 0.000017678 -0.000056947 14 1 0.000054592 0.000141497 0.000114877 15 6 -0.000013815 0.000445125 0.000029374 16 1 -0.000024581 0.000021734 0.000010370 17 6 -0.000165168 -0.000642604 0.000478141 18 1 0.000044860 -0.000012991 0.000017029 19 8 0.000589957 -0.000986575 0.000114018 20 8 -0.001286102 -0.000797145 0.000069465 21 6 -0.000443268 0.001420433 0.000455890 22 1 -0.000004591 -0.000117894 0.000019878 23 1 0.000057156 0.000206275 -0.000048228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420433 RMS 0.000421428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219921 RMS 0.000188199 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00072 0.00138 0.00334 0.00505 Eigenvalues --- 0.01337 0.01437 0.01495 0.01596 0.02276 Eigenvalues --- 0.02383 0.02511 0.02795 0.03174 0.03505 Eigenvalues --- 0.03576 0.03984 0.04261 0.04623 0.05120 Eigenvalues --- 0.05130 0.05407 0.07099 0.07106 0.07366 Eigenvalues --- 0.07419 0.07826 0.08406 0.09125 0.09409 Eigenvalues --- 0.09516 0.09985 0.10478 0.10868 0.11675 Eigenvalues --- 0.11712 0.12573 0.14479 0.18505 0.18911 Eigenvalues --- 0.23062 0.25301 0.25699 0.25724 0.28475 Eigenvalues --- 0.29108 0.29736 0.30245 0.31293 0.31683 Eigenvalues --- 0.31825 0.32545 0.33698 0.35078 0.35084 Eigenvalues --- 0.35789 0.35866 0.37208 0.38569 0.38890 Eigenvalues --- 0.41358 0.41444 0.43664 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D59 1 -0.56525 -0.56005 -0.17419 0.17174 0.14819 D63 R10 D47 D24 D42 1 -0.14616 0.12342 -0.11863 0.11775 0.11435 RFO step: Lambda0=3.443019883D-06 Lambda=-3.63541081D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215610 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32588 -0.00017 0.00000 0.01085 0.01085 4.33673 R2 2.05651 0.00002 0.00000 0.00000 0.00000 2.05651 R3 2.86170 0.00021 0.00000 -0.00002 -0.00002 2.86168 R4 2.61437 0.00012 0.00000 -0.00066 -0.00066 2.61371 R5 4.34947 -0.00019 0.00000 -0.00445 -0.00445 4.34501 R6 2.05639 0.00004 0.00000 0.00013 0.00013 2.05653 R7 2.86048 0.00030 0.00000 0.00118 0.00118 2.86166 R8 2.61252 0.00052 0.00000 0.00103 0.00103 2.61355 R9 2.04300 0.00003 0.00000 -0.00021 -0.00021 2.04279 R10 2.61336 0.00102 0.00000 0.00213 0.00213 2.61550 R11 2.63351 0.00030 0.00000 -0.00097 -0.00097 2.63254 R12 2.04256 0.00012 0.00000 0.00006 0.00006 2.04263 R13 2.62884 0.00080 0.00000 0.00371 0.00371 2.63255 R14 2.07385 0.00004 0.00000 0.00017 0.00017 2.07401 R15 2.07475 -0.00001 0.00000 -0.00019 -0.00019 2.07457 R16 2.94328 -0.00016 0.00000 -0.00076 -0.00076 2.94252 R17 2.07389 0.00004 0.00000 0.00001 0.00001 2.07389 R18 2.07435 0.00003 0.00000 0.00024 0.00024 2.07459 R19 2.05275 0.00001 0.00000 0.00006 0.00006 2.05281 R20 2.66642 -0.00040 0.00000 -0.00077 -0.00077 2.66565 R21 2.05290 -0.00001 0.00000 -0.00005 -0.00005 2.05285 R22 2.67995 0.00122 0.00000 0.00632 0.00632 2.68627 R23 2.68902 -0.00059 0.00000 -0.00526 -0.00526 2.68376 R24 2.06686 0.00002 0.00000 0.00006 0.00006 2.06691 R25 2.08790 -0.00002 0.00000 -0.00011 -0.00011 2.08779 A1 1.73608 -0.00005 0.00000 0.00021 0.00021 1.73629 A2 1.64878 -0.00008 0.00000 -0.00181 -0.00181 1.64698 A3 1.70173 0.00012 0.00000 -0.00180 -0.00180 1.69993 A4 2.02307 0.00007 0.00000 0.00102 0.00102 2.02408 A5 2.07673 -0.00005 0.00000 -0.00040 -0.00041 2.07633 A6 2.10357 -0.00003 0.00000 0.00085 0.00084 2.10441 A7 1.73780 -0.00003 0.00000 0.00001 0.00001 1.73781 A8 1.64439 -0.00004 0.00000 -0.00085 -0.00085 1.64354 A9 1.69617 0.00008 0.00000 0.00190 0.00190 1.69807 A10 2.02382 0.00010 0.00000 0.00007 0.00007 2.02389 A11 2.07692 -0.00002 0.00000 -0.00039 -0.00039 2.07653 A12 2.10614 -0.00009 0.00000 -0.00014 -0.00014 2.10600 A13 1.55230 -0.00005 0.00000 -0.00530 -0.00529 1.54701 A14 1.87177 -0.00011 0.00000 -0.00242 -0.00242 1.86934 A15 1.78653 0.00008 0.00000 -0.00199 -0.00198 1.78455 A16 2.21432 0.00007 0.00000 0.00264 0.00262 2.21695 A17 2.03504 0.00002 0.00000 0.00101 0.00099 2.03603 A18 1.89959 -0.00003 0.00000 0.00173 0.00172 1.90131 A19 1.86605 -0.00007 0.00000 0.00168 0.00168 1.86773 A20 1.54640 -0.00009 0.00000 -0.00228 -0.00228 1.54411 A21 1.78378 0.00032 0.00000 0.00313 0.00313 1.78692 A22 2.21453 0.00024 0.00000 0.00419 0.00419 2.21873 A23 1.90365 -0.00035 0.00000 -0.00283 -0.00283 1.90082 A24 2.03864 0.00006 0.00000 -0.00250 -0.00249 2.03615 A25 1.92297 0.00004 0.00000 -0.00025 -0.00025 1.92272 A26 1.88519 0.00005 0.00000 0.00041 0.00041 1.88560 A27 1.96893 -0.00004 0.00000 0.00015 0.00015 1.96908 A28 1.83737 0.00002 0.00000 0.00053 0.00053 1.83790 A29 1.93813 -0.00001 0.00000 -0.00088 -0.00088 1.93724 A30 1.90573 -0.00005 0.00000 0.00010 0.00010 1.90583 A31 1.96881 0.00009 0.00000 0.00031 0.00030 1.96911 A32 1.92206 0.00003 0.00000 0.00128 0.00128 1.92334 A33 1.88557 -0.00002 0.00000 -0.00081 -0.00081 1.88476 A34 1.93647 0.00001 0.00000 0.00058 0.00058 1.93705 A35 1.90775 -0.00017 0.00000 -0.00196 -0.00196 1.90579 A36 1.83779 0.00006 0.00000 0.00054 0.00054 1.83833 A37 2.09708 -0.00002 0.00000 -0.00037 -0.00037 2.09671 A38 2.06755 0.00010 0.00000 0.00096 0.00097 2.06851 A39 2.09127 -0.00007 0.00000 -0.00045 -0.00045 2.09082 A40 2.06932 0.00001 0.00000 -0.00033 -0.00033 2.06899 A41 2.09632 0.00001 0.00000 0.00003 0.00003 2.09635 A42 2.09047 -0.00002 0.00000 0.00042 0.00042 2.09089 A43 1.84796 -0.00001 0.00000 -0.00111 -0.00111 1.84685 A44 1.84430 0.00046 0.00000 0.00350 0.00349 1.84779 A45 1.87180 -0.00005 0.00000 -0.00039 -0.00040 1.87140 A46 1.91520 -0.00005 0.00000 -0.00286 -0.00286 1.91234 A47 1.91879 0.00013 0.00000 -0.00020 -0.00020 1.91858 A48 1.91018 0.00012 0.00000 0.00374 0.00374 1.91393 A49 1.91891 -0.00019 0.00000 -0.00090 -0.00090 1.91801 A50 1.92811 0.00004 0.00000 0.00060 0.00059 1.92870 D1 -0.93233 -0.00001 0.00000 0.00128 0.00128 -0.93106 D2 3.10796 -0.00004 0.00000 0.00101 0.00101 3.10897 D3 1.11016 0.00000 0.00000 0.00088 0.00088 1.11104 D4 1.11357 0.00004 0.00000 0.00195 0.00195 1.11552 D5 -1.12933 0.00001 0.00000 0.00168 0.00168 -1.12765 D6 -3.12713 0.00005 0.00000 0.00155 0.00156 -3.12557 D7 -3.04710 0.00002 0.00000 0.00214 0.00214 -3.04495 D8 0.99320 -0.00001 0.00000 0.00187 0.00187 0.99507 D9 -1.00460 0.00003 0.00000 0.00175 0.00175 -1.00285 D10 1.20953 0.00017 0.00000 -0.00011 -0.00011 1.20943 D11 -0.96437 0.00007 0.00000 -0.00207 -0.00207 -0.96644 D12 -2.96292 0.00000 0.00000 -0.00293 -0.00294 -2.96586 D13 3.00363 0.00009 0.00000 -0.00061 -0.00061 3.00302 D14 0.82973 -0.00001 0.00000 -0.00257 -0.00257 0.82715 D15 -1.16882 -0.00008 0.00000 -0.00344 -0.00344 -1.17226 D16 -0.56069 0.00009 0.00000 0.00296 0.00296 -0.55773 D17 -2.73459 -0.00001 0.00000 0.00100 0.00100 -2.73359 D18 1.55004 -0.00009 0.00000 0.00013 0.00013 1.55017 D19 1.73978 -0.00001 0.00000 0.00034 0.00034 1.74012 D20 -1.15258 -0.00004 0.00000 -0.00026 -0.00026 -1.15285 D21 -0.09682 -0.00001 0.00000 0.00131 0.00131 -0.09551 D22 -2.98918 -0.00004 0.00000 0.00071 0.00070 -2.98848 D23 -2.80293 -0.00003 0.00000 -0.00272 -0.00272 -2.80565 D24 0.58790 -0.00006 0.00000 -0.00332 -0.00332 0.58457 D25 -3.11399 0.00014 0.00000 0.00223 0.00223 -3.11176 D26 0.92953 -0.00007 0.00000 -0.00175 -0.00175 0.92778 D27 -1.11504 -0.00014 0.00000 0.00108 0.00108 -1.11396 D28 1.12322 0.00005 0.00000 0.00235 0.00235 1.12557 D29 -1.11644 -0.00016 0.00000 -0.00163 -0.00163 -1.11807 D30 3.12217 -0.00023 0.00000 0.00120 0.00120 3.12337 D31 -1.00013 0.00014 0.00000 0.00235 0.00235 -0.99778 D32 3.04339 -0.00007 0.00000 -0.00163 -0.00163 3.04176 D33 0.99882 -0.00014 0.00000 0.00119 0.00120 1.00002 D34 0.96312 -0.00010 0.00000 -0.00335 -0.00335 0.95977 D35 2.96144 -0.00002 0.00000 -0.00262 -0.00262 2.95882 D36 -1.21374 -0.00008 0.00000 -0.00211 -0.00211 -1.21585 D37 -0.83079 -0.00006 0.00000 -0.00294 -0.00294 -0.83373 D38 1.16753 0.00002 0.00000 -0.00221 -0.00221 1.16532 D39 -3.00765 -0.00004 0.00000 -0.00170 -0.00170 -3.00935 D40 2.72457 -0.00004 0.00000 -0.00166 -0.00166 2.72291 D41 -1.56029 0.00003 0.00000 -0.00093 -0.00093 -1.56122 D42 0.54771 -0.00003 0.00000 -0.00042 -0.00042 0.54729 D43 1.15062 0.00001 0.00000 0.00033 0.00033 1.15095 D44 -1.74260 -0.00002 0.00000 -0.00027 -0.00027 -1.74287 D45 2.98590 0.00002 0.00000 0.00140 0.00140 2.98729 D46 0.09268 -0.00001 0.00000 0.00080 0.00080 0.09348 D47 -0.58180 0.00003 0.00000 0.00019 0.00019 -0.58161 D48 2.80818 0.00000 0.00000 -0.00041 -0.00041 2.80776 D49 0.00405 -0.00002 0.00000 -0.00234 -0.00234 0.00171 D50 1.77247 -0.00009 0.00000 -0.00206 -0.00205 1.77041 D51 -1.91251 -0.00020 0.00000 -0.00547 -0.00546 -1.91798 D52 -1.77689 0.00011 0.00000 0.00551 0.00552 -1.77137 D53 -0.00848 0.00004 0.00000 0.00579 0.00580 -0.00267 D54 2.58973 -0.00007 0.00000 0.00238 0.00239 2.59212 D55 1.92466 0.00000 0.00000 -0.00499 -0.00499 1.91967 D56 -2.59011 -0.00007 0.00000 -0.00471 -0.00471 -2.59481 D57 0.00810 -0.00018 0.00000 -0.00812 -0.00812 -0.00002 D58 2.16323 -0.00006 0.00000 0.00152 0.00153 2.16476 D59 -2.46049 -0.00008 0.00000 -0.00534 -0.00532 -2.46581 D60 0.18590 0.00003 0.00000 0.00451 0.00452 0.19042 D61 -2.16900 0.00015 0.00000 0.00494 0.00494 -2.16406 D62 -0.19783 0.00008 0.00000 0.00721 0.00721 -0.19062 D63 2.46200 0.00007 0.00000 0.00656 0.00657 2.46857 D64 0.00768 -0.00007 0.00000 -0.00112 -0.00112 0.00656 D65 2.17368 0.00004 0.00000 0.00124 0.00124 2.17492 D66 -2.09036 0.00002 0.00000 0.00107 0.00107 -2.08930 D67 -2.16088 -0.00008 0.00000 -0.00022 -0.00022 -2.16110 D68 0.00512 0.00003 0.00000 0.00214 0.00214 0.00726 D69 2.02426 0.00001 0.00000 0.00196 0.00196 2.02622 D70 2.10392 -0.00007 0.00000 -0.00042 -0.00042 2.10350 D71 -2.01327 0.00005 0.00000 0.00193 0.00194 -2.01133 D72 0.00588 0.00002 0.00000 0.00176 0.00176 0.00764 D73 -0.00151 0.00000 0.00000 0.00185 0.00185 0.00033 D74 2.89255 0.00004 0.00000 0.00239 0.00239 2.89494 D75 -2.89472 -0.00003 0.00000 0.00123 0.00123 -2.89349 D76 -0.00066 0.00000 0.00000 0.00177 0.00177 0.00111 D77 -0.30675 0.00000 0.00000 0.00006 0.00006 -0.30669 D78 -2.38012 -0.00009 0.00000 -0.00261 -0.00261 -2.38273 D79 1.77910 -0.00019 0.00000 -0.00137 -0.00137 1.77773 D80 0.31118 -0.00006 0.00000 -0.00438 -0.00439 0.30679 D81 2.38778 -0.00009 0.00000 -0.00597 -0.00597 2.38181 D82 -1.77459 -0.00009 0.00000 -0.00340 -0.00340 -1.77799 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.008201 0.001800 NO RMS Displacement 0.002158 0.001200 NO Predicted change in Energy=-1.646769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186081 0.718867 0.064756 2 6 0 -1.182019 3.450665 0.065834 3 6 0 -3.006043 1.392817 -1.160022 4 1 0 -2.677068 0.742588 -1.958480 5 6 0 -3.007269 2.776876 -1.159385 6 1 0 -2.677787 3.429904 -1.955228 7 1 0 -1.317771 4.529209 0.014445 8 1 0 -1.324294 -0.359325 0.012763 9 6 0 -0.176668 2.862225 -0.901733 10 1 0 -0.350587 3.253272 -1.912370 11 1 0 0.820128 3.224594 -0.618389 12 6 0 -0.175375 1.305112 -0.898571 13 1 0 -0.341313 0.909900 -1.908862 14 1 0 0.819849 0.945608 -0.606148 15 6 0 -1.505865 1.379383 1.237133 16 1 0 -1.971054 0.840134 2.057412 17 6 0 -1.503512 2.789982 1.237550 18 1 0 -1.965977 3.330368 2.058649 19 8 0 -4.069579 0.939420 -0.382850 20 8 0 -4.071802 3.227032 -0.381685 21 6 0 -4.871119 2.083138 -0.118007 22 1 0 -5.176096 2.081505 0.932375 23 1 0 -5.756962 2.083199 -0.778224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731801 0.000000 3 C 2.294896 3.010735 0.000000 4 H 2.513382 3.696850 1.080998 0.000000 5 C 3.008430 2.299281 1.384061 2.210411 0.000000 6 H 3.695300 2.514447 2.211296 2.687318 1.080911 7 H 3.812948 1.088267 3.750545 4.480917 2.702397 8 H 1.088258 3.813015 2.696981 2.632491 3.747279 9 C 2.558711 1.514325 3.198631 3.444064 2.843585 10 H 3.321188 2.154887 3.328479 3.423182 2.802125 11 H 3.281803 2.127878 4.276489 4.492947 3.891285 12 C 1.514335 2.558673 2.844069 2.774582 3.202146 13 H 2.155295 3.325913 2.809760 2.342265 3.339856 14 H 2.127270 3.276331 3.891557 3.754790 4.278603 15 C 1.383116 2.401463 2.827908 3.462538 3.154442 16 H 2.145126 3.376956 3.424696 4.078647 3.895189 17 C 2.401192 1.383032 3.155633 3.972866 2.829621 18 H 3.376949 2.144848 3.898165 4.831106 3.427301 19 O 2.926355 3.853008 1.393081 2.111976 2.260034 20 O 3.849361 2.932768 2.259645 3.256383 1.393085 21 C 3.933718 3.938704 2.245184 3.162005 2.244923 22 H 4.304621 4.310237 3.092176 4.049060 3.092380 23 H 4.844065 4.848969 2.861810 3.560336 2.861343 6 7 8 9 10 6 H 0.000000 7 H 2.633956 0.000000 8 H 4.479195 4.888538 0.000000 9 C 2.772672 2.218182 3.540019 0.000000 10 H 2.334287 2.505209 4.207743 1.097521 0.000000 11 H 3.750293 2.583236 4.223905 1.097814 1.745217 12 C 3.448671 3.540264 2.218309 1.557117 2.203138 13 H 3.436813 4.213309 2.503962 2.202950 2.343393 14 H 4.497244 4.218619 2.585198 2.180329 2.898526 15 C 3.971046 3.384043 2.134281 2.922385 3.842590 16 H 4.827801 4.267290 2.457151 4.008144 4.920195 17 C 3.461539 2.134337 3.383837 2.518386 3.386129 18 H 4.077719 2.456860 4.267463 3.490652 4.287706 19 O 3.257602 4.540581 3.062652 4.372777 4.639423 20 O 2.111983 3.072014 4.535013 3.946594 4.023820 21 C 3.162256 4.315912 4.308444 4.822767 5.002416 22 H 4.049442 4.660529 4.651851 5.382171 5.722863 23 H 3.560937 5.130079 5.122512 5.635763 5.646614 11 12 13 14 15 11 H 0.000000 12 C 2.180353 0.000000 13 H 2.893453 1.097458 0.000000 14 H 2.279019 1.097827 1.745461 0.000000 15 C 3.501144 2.517330 3.387311 2.999131 0.000000 16 H 4.542715 3.489772 4.288619 3.859380 1.086300 17 C 3.005445 2.920925 3.845168 3.492698 1.410601 18 H 3.865243 4.006628 4.923346 4.533106 2.166318 19 O 5.402474 3.945190 4.028591 4.894528 3.064399 20 O 4.897654 4.375282 4.649507 5.402178 3.552240 21 C 5.826113 4.823341 5.010268 5.824034 3.695485 22 H 6.298113 5.381669 5.728910 6.293542 3.749193 23 H 6.677308 5.636844 5.655460 6.676688 4.756979 16 17 18 19 20 16 H 0.000000 17 C 2.166258 0.000000 18 H 2.490240 1.086322 0.000000 19 O 3.220022 3.554570 4.012816 0.000000 20 O 4.007445 3.067417 3.224967 2.287613 0.000000 21 C 3.832478 3.698370 3.838394 1.421513 1.420186 22 H 3.616491 3.752725 3.623951 2.063627 2.063602 23 H 4.890720 4.759698 4.896412 2.076490 2.074937 21 22 23 21 C 0.000000 22 H 1.093762 0.000000 23 H 1.104810 1.806532 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098778 1.365610 0.286257 2 6 0 -1.104222 -1.366186 0.285529 3 6 0 0.753959 0.691470 -0.888242 4 1 0 0.447469 1.342351 -1.695073 5 6 0 0.754482 -0.692591 -0.888430 6 1 0 0.446767 -1.344967 -1.693467 7 1 0 -0.967639 -2.444768 0.237238 8 1 0 -0.958649 2.443762 0.238767 9 6 0 -2.082195 -0.776644 -0.709052 10 1 0 -1.880642 -1.167168 -1.714746 11 1 0 -3.086610 -1.138674 -0.453551 12 6 0 -2.082802 0.780467 -0.704962 13 1 0 -1.888848 1.176206 -1.710042 14 1 0 -3.085539 1.140304 -0.439894 15 6 0 -0.811801 0.704220 1.466603 16 1 0 -0.369161 1.242733 2.299743 17 6 0 -0.814863 -0.706378 1.466081 18 1 0 -0.375505 -1.247499 2.299296 19 8 0 1.795865 1.143850 -0.081732 20 8 0 1.796921 -1.143763 -0.081925 21 6 0 2.589223 -0.000439 0.204423 22 1 0 2.865095 0.000401 1.262823 23 1 0 3.492951 -0.000554 -0.431094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553675 0.9996261 0.9277959 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3177450176 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002313 0.000093 -0.000733 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508382114 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002399 -0.000059015 -0.000027216 2 6 -0.000058638 0.000011645 -0.000056737 3 6 0.000102727 0.000031096 0.000031567 4 1 0.000027527 -0.000017219 0.000026982 5 6 -0.000156096 -0.000078730 0.000138183 6 1 -0.000032297 -0.000019447 -0.000008721 7 1 0.000000119 -0.000001439 0.000001599 8 1 0.000007883 -0.000003263 -0.000005964 9 6 0.000000789 -0.000006083 0.000007862 10 1 0.000013583 -0.000000490 -0.000000349 11 1 0.000001686 -0.000003098 0.000010359 12 6 0.000016554 0.000024570 -0.000007997 13 1 -0.000013647 0.000000008 0.000001233 14 1 -0.000001396 0.000003587 -0.000013860 15 6 -0.000028047 0.000033276 0.000039318 16 1 0.000014682 -0.000002794 0.000007415 17 6 0.000024058 -0.000011411 0.000002167 18 1 0.000003489 -0.000002779 0.000001217 19 8 -0.000304445 0.000309251 -0.000079465 20 8 0.000255658 0.000297967 -0.000028106 21 6 0.000102703 -0.000486685 -0.000056431 22 1 0.000035761 0.000060248 -0.000005732 23 1 -0.000015050 -0.000079197 0.000022674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486685 RMS 0.000100355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355880 RMS 0.000041635 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03841 0.00063 0.00143 0.00208 0.00383 Eigenvalues --- 0.01337 0.01437 0.01495 0.01595 0.02246 Eigenvalues --- 0.02425 0.02514 0.02792 0.03160 0.03519 Eigenvalues --- 0.03628 0.03985 0.04261 0.04644 0.05099 Eigenvalues --- 0.05140 0.05363 0.07031 0.07108 0.07369 Eigenvalues --- 0.07391 0.07828 0.08407 0.09110 0.09509 Eigenvalues --- 0.09915 0.10031 0.10478 0.10994 0.11675 Eigenvalues --- 0.11714 0.12625 0.14484 0.18533 0.18887 Eigenvalues --- 0.23470 0.25298 0.25726 0.25738 0.28472 Eigenvalues --- 0.29281 0.29739 0.30244 0.31293 0.31684 Eigenvalues --- 0.31824 0.32556 0.33704 0.35078 0.35084 Eigenvalues --- 0.35789 0.35867 0.37336 0.38571 0.38924 Eigenvalues --- 0.41360 0.41458 0.43665 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56858 -0.55410 -0.17835 0.16983 0.15709 D63 R10 D24 D52 D47 1 -0.14975 0.12371 0.12023 -0.11592 -0.11586 RFO step: Lambda0=4.477088207D-09 Lambda=-4.85101845D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355742 RMS(Int)= 0.00001350 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33673 0.00000 0.00000 0.01239 0.01239 4.34912 R2 2.05651 0.00000 0.00000 -0.00005 -0.00005 2.05646 R3 2.86168 0.00001 0.00000 -0.00011 -0.00011 2.86157 R4 2.61371 0.00005 0.00000 -0.00026 -0.00027 2.61344 R5 4.34501 -0.00003 0.00000 -0.01263 -0.01263 4.33238 R6 2.05653 0.00000 0.00000 0.00004 0.00004 2.05657 R7 2.86166 0.00000 0.00000 0.00033 0.00033 2.86199 R8 2.61355 0.00001 0.00000 0.00074 0.00074 2.61429 R9 2.04279 0.00000 0.00000 -0.00038 -0.00038 2.04241 R10 2.61550 -0.00003 0.00000 -0.00025 -0.00025 2.61524 R11 2.63254 -0.00001 0.00000 -0.00105 -0.00104 2.63150 R12 2.04263 -0.00001 0.00000 0.00016 0.00016 2.04279 R13 2.63255 -0.00012 0.00000 -0.00019 -0.00019 2.63236 R14 2.07401 0.00000 0.00000 0.00003 0.00003 2.07404 R15 2.07457 0.00000 0.00000 -0.00009 -0.00009 2.07448 R16 2.94252 -0.00002 0.00000 -0.00015 -0.00015 2.94237 R17 2.07389 0.00000 0.00000 -0.00001 -0.00001 2.07389 R18 2.07459 -0.00001 0.00000 0.00007 0.00007 2.07466 R19 2.05281 0.00000 0.00000 0.00008 0.00008 2.05289 R20 2.66565 0.00000 0.00000 -0.00008 -0.00008 2.66557 R21 2.05285 0.00000 0.00000 -0.00002 -0.00002 2.05283 R22 2.68627 -0.00036 0.00000 -0.00233 -0.00233 2.68394 R23 2.68376 0.00024 0.00000 0.00234 0.00233 2.68610 R24 2.06691 -0.00002 0.00000 0.00016 0.00016 2.06707 R25 2.08779 0.00000 0.00000 -0.00015 -0.00015 2.08764 A1 1.73629 0.00001 0.00000 0.00048 0.00048 1.73677 A2 1.64698 -0.00001 0.00000 -0.00218 -0.00218 1.64479 A3 1.69993 0.00000 0.00000 -0.00219 -0.00219 1.69774 A4 2.02408 0.00000 0.00000 0.00042 0.00042 2.02450 A5 2.07633 0.00001 0.00000 0.00086 0.00086 2.07719 A6 2.10441 -0.00001 0.00000 0.00036 0.00035 2.10477 A7 1.73781 0.00000 0.00000 -0.00012 -0.00012 1.73769 A8 1.64354 0.00000 0.00000 0.00169 0.00169 1.64523 A9 1.69807 0.00001 0.00000 0.00327 0.00328 1.70135 A10 2.02389 0.00000 0.00000 -0.00046 -0.00046 2.02344 A11 2.07653 0.00001 0.00000 -0.00066 -0.00066 2.07586 A12 2.10600 -0.00001 0.00000 -0.00092 -0.00093 2.10507 A13 1.54701 -0.00002 0.00000 -0.00474 -0.00473 1.54227 A14 1.86934 0.00001 0.00000 -0.00224 -0.00224 1.86710 A15 1.78455 0.00004 0.00000 0.00161 0.00161 1.78616 A16 2.21695 0.00002 0.00000 0.00288 0.00286 2.21981 A17 2.03603 0.00000 0.00000 -0.00004 -0.00004 2.03599 A18 1.90131 -0.00003 0.00000 0.00030 0.00029 1.90160 A19 1.86773 0.00000 0.00000 0.00237 0.00236 1.87009 A20 1.54411 0.00000 0.00000 0.00235 0.00235 1.54646 A21 1.78692 -0.00003 0.00000 0.00133 0.00133 1.78825 A22 2.21873 -0.00002 0.00000 -0.00233 -0.00234 2.21639 A23 1.90082 0.00006 0.00000 0.00052 0.00051 1.90134 A24 2.03615 -0.00002 0.00000 -0.00155 -0.00156 2.03459 A25 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92271 A26 1.88560 0.00000 0.00000 0.00013 0.00013 1.88573 A27 1.96908 0.00001 0.00000 -0.00018 -0.00018 1.96889 A28 1.83790 0.00000 0.00000 0.00027 0.00027 1.83818 A29 1.93724 -0.00001 0.00000 -0.00035 -0.00035 1.93689 A30 1.90583 0.00000 0.00000 0.00019 0.00019 1.90602 A31 1.96911 0.00000 0.00000 0.00029 0.00029 1.96940 A32 1.92334 0.00000 0.00000 0.00018 0.00018 1.92351 A33 1.88476 0.00000 0.00000 -0.00017 -0.00017 1.88459 A34 1.93705 0.00000 0.00000 0.00025 0.00025 1.93730 A35 1.90579 0.00000 0.00000 -0.00044 -0.00044 1.90534 A36 1.83833 0.00000 0.00000 -0.00016 -0.00016 1.83817 A37 2.09671 0.00001 0.00000 -0.00003 -0.00003 2.09668 A38 2.06851 -0.00001 0.00000 0.00045 0.00045 2.06896 A39 2.09082 0.00000 0.00000 0.00007 0.00007 2.09088 A40 2.06899 0.00000 0.00000 -0.00043 -0.00043 2.06856 A41 2.09635 0.00000 0.00000 0.00011 0.00011 2.09646 A42 2.09089 -0.00001 0.00000 0.00003 0.00003 2.09092 A43 1.84685 0.00005 0.00000 0.00209 0.00207 1.84892 A44 1.84779 -0.00012 0.00000 0.00062 0.00059 1.84838 A45 1.87140 0.00005 0.00000 0.00087 0.00085 1.87225 A46 1.91234 0.00002 0.00000 0.00098 0.00098 1.91332 A47 1.91858 -0.00007 0.00000 -0.00046 -0.00045 1.91813 A48 1.91393 -0.00007 0.00000 -0.00133 -0.00132 1.91261 A49 1.91801 0.00006 0.00000 0.00052 0.00052 1.91853 A50 1.92870 0.00000 0.00000 -0.00054 -0.00054 1.92817 D1 -0.93106 0.00001 0.00000 0.00118 0.00119 -0.92987 D2 3.10897 0.00000 0.00000 0.00037 0.00036 3.10933 D3 1.11104 0.00001 0.00000 0.00018 0.00018 1.11123 D4 1.11552 0.00001 0.00000 0.00120 0.00120 1.11672 D5 -1.12765 0.00000 0.00000 0.00038 0.00038 -1.12727 D6 -3.12557 0.00001 0.00000 0.00020 0.00020 -3.12537 D7 -3.04495 0.00000 0.00000 0.00076 0.00077 -3.04418 D8 0.99507 -0.00001 0.00000 -0.00005 -0.00006 0.99501 D9 -1.00285 0.00000 0.00000 -0.00024 -0.00024 -1.00309 D10 1.20943 -0.00001 0.00000 -0.00179 -0.00179 1.20764 D11 -0.96644 -0.00001 0.00000 -0.00247 -0.00246 -0.96890 D12 -2.96586 -0.00001 0.00000 -0.00228 -0.00228 -2.96813 D13 3.00302 0.00000 0.00000 -0.00229 -0.00229 3.00073 D14 0.82715 0.00000 0.00000 -0.00297 -0.00297 0.82418 D15 -1.17226 0.00000 0.00000 -0.00278 -0.00278 -1.17505 D16 -0.55773 0.00000 0.00000 0.00207 0.00207 -0.55566 D17 -2.73359 0.00000 0.00000 0.00139 0.00139 -2.73220 D18 1.55017 0.00000 0.00000 0.00158 0.00158 1.55176 D19 1.74012 0.00002 0.00000 0.00318 0.00318 1.74330 D20 -1.15285 0.00002 0.00000 0.00097 0.00097 -1.15187 D21 -0.09551 0.00000 0.00000 0.00370 0.00371 -0.09181 D22 -2.98848 0.00000 0.00000 0.00150 0.00150 -2.98698 D23 -2.80565 0.00000 0.00000 -0.00068 -0.00068 -2.80633 D24 0.58457 0.00000 0.00000 -0.00289 -0.00289 0.58169 D25 -3.11176 -0.00002 0.00000 0.00031 0.00032 -3.11145 D26 0.92778 0.00000 0.00000 0.00143 0.00143 0.92922 D27 -1.11396 0.00003 0.00000 0.00238 0.00237 -1.11158 D28 1.12557 -0.00002 0.00000 0.00042 0.00042 1.12599 D29 -1.11807 0.00001 0.00000 0.00154 0.00154 -1.11654 D30 3.12337 0.00003 0.00000 0.00248 0.00248 3.12585 D31 -0.99778 -0.00001 0.00000 0.00049 0.00049 -0.99729 D32 3.04176 0.00001 0.00000 0.00161 0.00161 3.04337 D33 1.00002 0.00004 0.00000 0.00255 0.00255 1.00257 D34 0.95977 0.00000 0.00000 -0.00246 -0.00246 0.95731 D35 2.95882 0.00000 0.00000 -0.00207 -0.00207 2.95675 D36 -1.21585 0.00001 0.00000 -0.00186 -0.00186 -1.21771 D37 -0.83373 0.00000 0.00000 -0.00311 -0.00311 -0.83684 D38 1.16532 0.00000 0.00000 -0.00272 -0.00272 1.16260 D39 -3.00935 0.00000 0.00000 -0.00251 -0.00251 -3.01186 D40 2.72291 0.00001 0.00000 0.00227 0.00227 2.72518 D41 -1.56122 0.00001 0.00000 0.00266 0.00265 -1.55857 D42 0.54729 0.00001 0.00000 0.00287 0.00287 0.55016 D43 1.15095 0.00000 0.00000 0.00011 0.00011 1.15106 D44 -1.74287 0.00000 0.00000 0.00140 0.00140 -1.74147 D45 2.98729 0.00000 0.00000 0.00177 0.00177 2.98907 D46 0.09348 0.00000 0.00000 0.00306 0.00306 0.09654 D47 -0.58161 -0.00001 0.00000 -0.00372 -0.00372 -0.58533 D48 2.80776 -0.00001 0.00000 -0.00243 -0.00243 2.80533 D49 0.00171 0.00001 0.00000 -0.00032 -0.00032 0.00139 D50 1.77041 0.00000 0.00000 0.00370 0.00370 1.77411 D51 -1.91798 0.00001 0.00000 -0.00321 -0.00322 -1.92120 D52 -1.77137 0.00002 0.00000 0.00653 0.00654 -1.76483 D53 -0.00267 0.00001 0.00000 0.01056 0.01056 0.00789 D54 2.59212 0.00002 0.00000 0.00365 0.00365 2.59577 D55 1.91967 0.00004 0.00000 0.00059 0.00059 1.92027 D56 -2.59481 0.00004 0.00000 0.00462 0.00462 -2.59020 D57 -0.00002 0.00005 0.00000 -0.00229 -0.00230 -0.00232 D58 2.16476 0.00000 0.00000 -0.00693 -0.00694 2.15782 D59 -2.46581 0.00000 0.00000 -0.01155 -0.01154 -2.47736 D60 0.19042 -0.00002 0.00000 -0.00528 -0.00528 0.18514 D61 -2.16406 -0.00001 0.00000 0.00584 0.00584 -2.15821 D62 -0.19062 0.00000 0.00000 0.00932 0.00932 -0.18130 D63 2.46857 0.00000 0.00000 0.00286 0.00285 2.47143 D64 0.00656 -0.00001 0.00000 -0.00202 -0.00202 0.00455 D65 2.17492 -0.00001 0.00000 -0.00137 -0.00137 2.17355 D66 -2.08930 -0.00001 0.00000 -0.00168 -0.00168 -2.09098 D67 -2.16110 -0.00001 0.00000 -0.00160 -0.00160 -2.16270 D68 0.00726 -0.00001 0.00000 -0.00095 -0.00095 0.00630 D69 2.02622 -0.00001 0.00000 -0.00126 -0.00126 2.02496 D70 2.10350 0.00000 0.00000 -0.00184 -0.00184 2.10165 D71 -2.01133 -0.00001 0.00000 -0.00120 -0.00120 -2.01253 D72 0.00764 -0.00001 0.00000 -0.00151 -0.00151 0.00613 D73 0.00033 0.00000 0.00000 0.00367 0.00367 0.00401 D74 2.89494 0.00000 0.00000 0.00240 0.00240 2.89734 D75 -2.89349 0.00000 0.00000 0.00149 0.00149 -2.89200 D76 0.00111 0.00000 0.00000 0.00022 0.00022 0.00133 D77 -0.30669 0.00001 0.00000 0.01107 0.01107 -0.29562 D78 -2.38273 0.00006 0.00000 0.01161 0.01162 -2.37111 D79 1.77773 0.00008 0.00000 0.01194 0.01194 1.78967 D80 0.30679 0.00000 0.00000 -0.01262 -0.01262 0.29417 D81 2.38181 0.00002 0.00000 -0.01168 -0.01169 2.37013 D82 -1.77799 0.00002 0.00000 -0.01287 -0.01287 -1.79085 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.020353 0.001800 NO RMS Displacement 0.003556 0.001200 NO Predicted change in Energy=-2.426524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183545 0.716846 0.066145 2 6 0 -1.186729 3.448750 0.064017 3 6 0 -3.007179 1.394202 -1.163584 4 1 0 -2.674198 0.742325 -1.958759 5 6 0 -3.005253 2.778124 -1.160414 6 1 0 -2.675823 3.429900 -1.957421 7 1 0 -1.322366 4.527358 0.013209 8 1 0 -1.321510 -0.361314 0.013352 9 6 0 -0.178234 2.861791 -0.901449 10 1 0 -0.351338 3.251613 -1.912714 11 1 0 0.817289 3.226306 -0.616568 12 6 0 -0.174125 1.304765 -0.897424 13 1 0 -0.338748 0.908439 -1.907488 14 1 0 0.821852 0.947673 -0.604482 15 6 0 -1.506675 1.377900 1.237134 16 1 0 -1.971313 0.838324 2.057569 17 6 0 -1.505983 2.788457 1.237028 18 1 0 -1.968975 3.328625 2.057956 19 8 0 -4.072714 0.941609 -0.389678 20 8 0 -4.071772 3.229935 -0.386581 21 6 0 -4.869785 2.085024 -0.116783 22 1 0 -5.165326 2.083995 0.936383 23 1 0 -5.761816 2.085824 -0.768481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731906 0.000000 3 C 2.301453 3.007027 0.000000 4 H 2.514544 3.691737 1.080797 0.000000 5 C 3.011965 2.292597 1.383927 2.211658 0.000000 6 H 3.698969 2.510770 2.209986 2.687576 1.080998 7 H 3.813407 1.088289 3.747012 4.476894 2.696167 8 H 1.088233 3.812784 2.703423 2.633820 3.750839 9 C 2.558843 1.514499 3.197728 3.440913 2.840089 10 H 3.321670 2.155042 3.326358 3.419697 2.798824 11 H 3.281283 2.128090 4.275791 4.490226 3.886962 12 C 1.514279 2.558595 2.846934 2.773650 3.202380 13 H 2.155369 3.325520 2.812452 2.341912 3.341272 14 H 2.127120 3.276687 3.895313 3.754810 4.278592 15 C 1.382976 2.401455 2.831118 3.461329 3.155091 16 H 2.145018 3.377003 3.428971 4.078498 3.897084 17 C 2.401354 1.383425 3.156022 3.970445 2.827657 18 H 3.377217 2.145259 3.898484 4.829108 3.425613 19 O 2.933529 3.849741 1.392529 2.111297 2.259711 20 O 3.855183 2.928207 2.259869 3.257785 1.392987 21 C 3.936208 3.931582 2.245513 3.164857 2.246337 22 H 4.298952 4.295674 3.089219 4.048165 3.089382 23 H 4.850904 4.845827 2.867485 3.571433 2.869064 6 7 8 9 10 6 H 0.000000 7 H 2.630521 0.000000 8 H 4.482345 4.888672 0.000000 9 C 2.770519 2.218051 3.540106 0.000000 10 H 2.331741 2.505913 4.207636 1.097536 0.000000 11 H 3.747155 2.582146 4.224012 1.097768 1.745373 12 C 3.449389 3.540171 2.218518 1.557037 2.202824 13 H 3.438340 4.213449 2.503541 2.203058 2.343214 14 H 4.497291 4.218217 2.586342 2.179957 2.897583 15 C 3.972757 3.383939 2.134665 2.922366 3.842805 16 H 4.830398 4.267260 2.457681 4.008159 4.920511 17 C 3.461860 2.134297 3.384149 2.518209 3.386531 18 H 4.078375 2.456839 4.267934 3.490382 4.288229 19 O 3.255874 4.536995 3.070694 4.372183 4.637283 20 O 2.110971 3.066329 4.541031 3.944650 4.021341 21 C 3.163876 4.308836 4.311816 4.819722 5.000266 22 H 4.047615 4.646570 4.648273 5.371562 5.714470 23 H 3.569800 5.126484 5.129919 5.638812 5.651690 11 12 13 14 15 11 H 0.000000 12 C 2.180391 0.000000 13 H 2.894029 1.097453 0.000000 14 H 2.278670 1.097862 1.745381 0.000000 15 C 3.500518 2.517415 3.387196 2.999781 0.000000 16 H 4.542000 3.489904 4.288573 3.860084 1.086344 17 C 3.004184 2.920800 3.845111 3.492630 1.410557 18 H 3.863524 4.006466 4.923381 4.532795 2.166286 19 O 5.402171 3.948250 4.030800 4.899281 3.069434 20 O 4.894469 4.377087 4.651663 5.404051 3.556151 21 C 5.821952 4.823632 5.012113 5.824616 3.693728 22 H 6.285556 5.374210 5.724106 6.285841 3.738282 23 H 6.678952 5.643489 5.665090 6.683335 4.757087 16 17 18 19 20 16 H 0.000000 17 C 2.166296 0.000000 18 H 2.490302 1.086309 0.000000 19 O 3.227316 3.555999 4.014284 0.000000 20 O 4.013178 3.068270 3.226028 2.288329 0.000000 21 C 3.831866 3.693613 3.832848 1.420279 1.421421 22 H 3.607003 3.738642 3.608835 2.063319 2.063801 23 H 4.889859 4.756876 4.890699 2.075039 2.076315 21 22 23 21 C 0.000000 22 H 1.093848 0.000000 23 H 1.104731 1.806202 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104597 1.366736 0.283622 2 6 0 -1.097680 -1.365157 0.288465 3 6 0 0.754077 0.688916 -0.892208 4 1 0 0.442898 1.338348 -1.698141 5 6 0 0.753924 -0.694995 -0.885608 6 1 0 0.448099 -1.349211 -1.689989 7 1 0 -0.959206 -2.443694 0.244239 8 1 0 -0.966641 2.444956 0.232046 9 6 0 -2.079186 -0.782022 -0.706676 10 1 0 -1.876957 -1.174104 -1.711643 11 1 0 -3.081895 -1.147239 -0.449213 12 6 0 -2.085501 0.775002 -0.706691 13 1 0 -1.892842 1.169055 -1.712677 14 1 0 -3.089863 1.131409 -0.443001 15 6 0 -0.813907 0.709046 1.464962 16 1 0 -0.373442 1.251312 2.296876 17 6 0 -0.812698 -0.701506 1.468388 18 1 0 -0.372440 -1.238981 2.303469 19 8 0 1.796633 1.144935 -0.089550 20 8 0 1.798682 -1.143375 -0.080718 21 6 0 2.587184 0.003330 0.208710 22 1 0 2.852746 0.007389 1.269824 23 1 0 3.497333 0.002177 -0.417436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545342 0.9995908 0.9278674 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2951031500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001685 0.000054 -0.000742 Ang= 0.21 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=329172976. 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) = -500.508381714 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140404 0.000072104 -0.000074285 2 6 0.000090516 -0.000010700 0.000095028 3 6 0.000164895 -0.000013505 0.000174625 4 1 -0.000087723 0.000049534 -0.000076236 5 6 -0.000075949 0.000079738 -0.000153382 6 1 0.000043593 -0.000005326 -0.000000048 7 1 -0.000044031 -0.000006524 -0.000037475 8 1 0.000037042 -0.000004890 0.000041551 9 6 -0.000071501 0.000009465 -0.000031262 10 1 0.000030178 0.000023770 0.000005681 11 1 -0.000001536 -0.000006641 0.000019423 12 6 0.000067289 -0.000040120 0.000055109 13 1 -0.000026135 0.000005202 -0.000002741 14 1 -0.000000660 -0.000026567 -0.000033843 15 6 0.000047595 -0.000020390 0.000016093 16 1 0.000008492 0.000001642 0.000000728 17 6 -0.000017599 0.000025330 -0.000047311 18 1 -0.000012187 0.000002919 -0.000004376 19 8 0.000172268 -0.000322625 -0.000017552 20 8 -0.000098397 -0.000281695 0.000064662 21 6 -0.000066182 0.000423221 -0.000003373 22 1 -0.000010629 -0.000023398 0.000006461 23 1 -0.000008936 0.000069456 0.000002524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423221 RMS 0.000093895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313377 RMS 0.000037228 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03805 0.00066 0.00183 0.00310 0.00464 Eigenvalues --- 0.01338 0.01438 0.01497 0.01597 0.02258 Eigenvalues --- 0.02424 0.02514 0.02789 0.03166 0.03518 Eigenvalues --- 0.03650 0.03984 0.04260 0.04643 0.05092 Eigenvalues --- 0.05139 0.05373 0.06974 0.07112 0.07370 Eigenvalues --- 0.07377 0.07830 0.08407 0.09095 0.09509 Eigenvalues --- 0.09924 0.10050 0.10478 0.11009 0.11676 Eigenvalues --- 0.11715 0.12629 0.14484 0.18537 0.18884 Eigenvalues --- 0.23555 0.25298 0.25726 0.25790 0.28468 Eigenvalues --- 0.29322 0.29740 0.30243 0.31293 0.31684 Eigenvalues --- 0.31835 0.32561 0.33712 0.35078 0.35084 Eigenvalues --- 0.35790 0.35867 0.37387 0.38571 0.38936 Eigenvalues --- 0.41362 0.41469 0.43667 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D59 1 0.56459 0.56056 0.17521 -0.17065 -0.15107 D63 R10 D47 D24 D16 1 0.14895 -0.12347 0.11821 -0.11792 0.11235 RFO step: Lambda0=4.572427040D-08 Lambda=-4.35386690D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257502 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34912 -0.00003 0.00000 -0.00814 -0.00814 4.34098 R2 2.05646 0.00000 0.00000 0.00005 0.00005 2.05651 R3 2.86157 -0.00001 0.00000 0.00014 0.00014 2.86171 R4 2.61344 -0.00001 0.00000 0.00023 0.00023 2.61367 R5 4.33238 0.00001 0.00000 0.00969 0.00969 4.34207 R6 2.05657 0.00000 0.00000 -0.00005 -0.00005 2.05652 R7 2.86199 -0.00002 0.00000 -0.00030 -0.00030 2.86169 R8 2.61429 -0.00004 0.00000 -0.00063 -0.00063 2.61367 R9 2.04241 0.00000 0.00000 0.00024 0.00024 2.04265 R10 2.61524 0.00001 0.00000 -0.00002 -0.00002 2.61522 R11 2.63150 0.00003 0.00000 0.00061 0.00061 2.63211 R12 2.04279 0.00001 0.00000 -0.00014 -0.00014 2.04265 R13 2.63236 0.00000 0.00000 -0.00038 -0.00038 2.63199 R14 2.07404 0.00000 0.00000 -0.00007 -0.00007 2.07397 R15 2.07448 0.00000 0.00000 0.00010 0.00010 2.07458 R16 2.94237 0.00003 0.00000 0.00015 0.00015 2.94252 R17 2.07389 0.00000 0.00000 0.00007 0.00007 2.07395 R18 2.07466 0.00000 0.00000 -0.00008 -0.00008 2.07458 R19 2.05289 0.00000 0.00000 -0.00004 -0.00004 2.05285 R20 2.66557 0.00001 0.00000 0.00014 0.00014 2.66571 R21 2.05283 0.00000 0.00000 0.00003 0.00003 2.05285 R22 2.68394 0.00031 0.00000 0.00111 0.00111 2.68505 R23 2.68610 -0.00023 0.00000 -0.00096 -0.00096 2.68514 R24 2.06707 0.00001 0.00000 -0.00006 -0.00006 2.06701 R25 2.08764 0.00001 0.00000 0.00005 0.00005 2.08769 A1 1.73677 0.00001 0.00000 0.00006 0.00006 1.73683 A2 1.64479 0.00001 0.00000 0.00045 0.00045 1.64525 A3 1.69774 0.00000 0.00000 0.00176 0.00176 1.69950 A4 2.02450 -0.00001 0.00000 -0.00050 -0.00050 2.02400 A5 2.07719 0.00000 0.00000 -0.00063 -0.00063 2.07655 A6 2.10477 0.00000 0.00000 0.00018 0.00018 2.10495 A7 1.73769 -0.00001 0.00000 -0.00053 -0.00053 1.73716 A8 1.64523 0.00000 0.00000 -0.00041 -0.00041 1.64482 A9 1.70135 -0.00001 0.00000 -0.00209 -0.00209 1.69926 A10 2.02344 0.00000 0.00000 0.00052 0.00053 2.02396 A11 2.07586 0.00000 0.00000 0.00066 0.00066 2.07652 A12 2.10507 0.00001 0.00000 0.00010 0.00009 2.10516 A13 1.54227 0.00005 0.00000 0.00280 0.00280 1.54507 A14 1.86710 0.00000 0.00000 0.00157 0.00157 1.86867 A15 1.78616 -0.00001 0.00000 0.00040 0.00040 1.78656 A16 2.21981 -0.00004 0.00000 -0.00205 -0.00205 2.21776 A17 2.03599 -0.00001 0.00000 -0.00037 -0.00037 2.03562 A18 1.90160 0.00003 0.00000 -0.00022 -0.00022 1.90138 A19 1.87009 0.00000 0.00000 -0.00167 -0.00167 1.86841 A20 1.54646 0.00000 0.00000 -0.00156 -0.00156 1.54491 A21 1.78825 -0.00002 0.00000 -0.00145 -0.00145 1.78680 A22 2.21639 0.00001 0.00000 0.00144 0.00143 2.21782 A23 1.90134 -0.00002 0.00000 0.00010 0.00010 1.90143 A24 2.03459 0.00002 0.00000 0.00104 0.00103 2.03562 A25 1.92271 0.00000 0.00000 0.00033 0.00033 1.92304 A26 1.88573 -0.00001 0.00000 -0.00052 -0.00052 1.88521 A27 1.96889 0.00000 0.00000 0.00022 0.00022 1.96911 A28 1.83818 0.00000 0.00000 -0.00011 -0.00011 1.83806 A29 1.93689 0.00001 0.00000 0.00029 0.00029 1.93718 A30 1.90602 0.00000 0.00000 -0.00025 -0.00025 1.90577 A31 1.96940 -0.00001 0.00000 -0.00025 -0.00026 1.96915 A32 1.92351 0.00000 0.00000 -0.00041 -0.00041 1.92310 A33 1.88459 0.00001 0.00000 0.00050 0.00050 1.88509 A34 1.93730 0.00000 0.00000 -0.00015 -0.00015 1.93715 A35 1.90534 0.00002 0.00000 0.00042 0.00042 1.90576 A36 1.83817 -0.00001 0.00000 -0.00005 -0.00005 1.83812 A37 2.09668 0.00000 0.00000 -0.00008 -0.00008 2.09660 A38 2.06896 -0.00001 0.00000 -0.00023 -0.00023 2.06873 A39 2.09088 0.00000 0.00000 -0.00001 -0.00001 2.09087 A40 2.06856 0.00001 0.00000 0.00024 0.00024 2.06881 A41 2.09646 -0.00001 0.00000 0.00008 0.00008 2.09654 A42 2.09092 0.00000 0.00000 -0.00007 -0.00007 2.09085 A43 1.84892 -0.00008 0.00000 -0.00077 -0.00078 1.84814 A44 1.84838 0.00010 0.00000 -0.00026 -0.00026 1.84812 A45 1.87225 -0.00002 0.00000 -0.00023 -0.00024 1.87202 A46 1.91332 -0.00002 0.00000 -0.00037 -0.00037 1.91296 A47 1.91813 0.00008 0.00000 0.00028 0.00028 1.91841 A48 1.91261 0.00003 0.00000 0.00035 0.00035 1.91296 A49 1.91853 -0.00006 0.00000 -0.00019 -0.00019 1.91835 A50 1.92817 -0.00001 0.00000 0.00015 0.00015 1.92832 D1 -0.92987 -0.00002 0.00000 -0.00008 -0.00007 -0.92994 D2 3.10933 0.00001 0.00000 0.00075 0.00075 3.11008 D3 1.11123 -0.00002 0.00000 0.00022 0.00022 1.11145 D4 1.11672 -0.00002 0.00000 -0.00048 -0.00047 1.11625 D5 -1.12727 0.00000 0.00000 0.00035 0.00035 -1.12692 D6 -3.12537 -0.00002 0.00000 -0.00018 -0.00018 -3.12555 D7 -3.04418 -0.00002 0.00000 0.00009 0.00009 -3.04409 D8 0.99501 0.00001 0.00000 0.00092 0.00092 0.99593 D9 -1.00309 -0.00002 0.00000 0.00039 0.00039 -1.00270 D10 1.20764 0.00000 0.00000 0.00459 0.00459 1.21224 D11 -0.96890 0.00001 0.00000 0.00530 0.00530 -0.96360 D12 -2.96813 0.00002 0.00000 0.00530 0.00530 -2.96283 D13 3.00073 0.00001 0.00000 0.00480 0.00480 3.00553 D14 0.82418 0.00002 0.00000 0.00550 0.00550 0.82969 D15 -1.17505 0.00003 0.00000 0.00551 0.00551 -1.16954 D16 -0.55566 -0.00001 0.00000 0.00220 0.00220 -0.55345 D17 -2.73220 0.00000 0.00000 0.00291 0.00291 -2.72929 D18 1.55176 0.00000 0.00000 0.00291 0.00291 1.55467 D19 1.74330 -0.00001 0.00000 -0.00143 -0.00143 1.74186 D20 -1.15187 0.00000 0.00000 0.00006 0.00006 -1.15182 D21 -0.09181 -0.00002 0.00000 -0.00239 -0.00239 -0.09420 D22 -2.98698 -0.00001 0.00000 -0.00090 -0.00090 -2.98788 D23 -2.80633 0.00001 0.00000 0.00024 0.00024 -2.80609 D24 0.58169 0.00002 0.00000 0.00173 0.00173 0.58342 D25 -3.11145 0.00001 0.00000 0.00078 0.00077 -3.11067 D26 0.92922 0.00000 0.00000 0.00018 0.00018 0.92940 D27 -1.11158 -0.00002 0.00000 -0.00039 -0.00039 -1.11198 D28 1.12599 0.00001 0.00000 0.00042 0.00042 1.12641 D29 -1.11654 0.00000 0.00000 -0.00017 -0.00018 -1.11671 D30 3.12585 -0.00002 0.00000 -0.00075 -0.00075 3.12510 D31 -0.99729 0.00000 0.00000 0.00075 0.00075 -0.99654 D32 3.04337 0.00000 0.00000 0.00016 0.00016 3.04353 D33 1.00257 -0.00003 0.00000 -0.00042 -0.00042 1.00215 D34 0.95731 0.00001 0.00000 0.00527 0.00527 0.96258 D35 2.95675 0.00000 0.00000 0.00502 0.00502 2.96177 D36 -1.21771 0.00000 0.00000 0.00449 0.00448 -1.21323 D37 -0.83684 0.00003 0.00000 0.00598 0.00598 -0.83086 D38 1.16260 0.00002 0.00000 0.00573 0.00573 1.16832 D39 -3.01186 0.00002 0.00000 0.00519 0.00519 -3.00667 D40 2.72518 0.00001 0.00000 0.00257 0.00257 2.72775 D41 -1.55857 0.00000 0.00000 0.00232 0.00232 -1.55624 D42 0.55016 -0.00001 0.00000 0.00179 0.00179 0.55195 D43 1.15106 0.00001 0.00000 0.00040 0.00040 1.15145 D44 -1.74147 0.00001 0.00000 -0.00075 -0.00075 -1.74222 D45 2.98907 -0.00001 0.00000 -0.00131 -0.00131 2.98776 D46 0.09654 -0.00002 0.00000 -0.00245 -0.00245 0.09409 D47 -0.58533 0.00001 0.00000 0.00216 0.00216 -0.58317 D48 2.80533 0.00001 0.00000 0.00101 0.00101 2.80635 D49 0.00139 -0.00001 0.00000 -0.00101 -0.00101 0.00038 D50 1.77411 -0.00001 0.00000 -0.00381 -0.00382 1.77029 D51 -1.92120 0.00002 0.00000 0.00141 0.00141 -1.91978 D52 -1.76483 -0.00006 0.00000 -0.00512 -0.00511 -1.76994 D53 0.00789 -0.00006 0.00000 -0.00792 -0.00792 -0.00002 D54 2.59577 -0.00003 0.00000 -0.00269 -0.00269 2.59308 D55 1.92027 -0.00001 0.00000 0.00010 0.00010 1.92037 D56 -2.59020 -0.00001 0.00000 -0.00270 -0.00270 -2.59290 D57 -0.00232 0.00002 0.00000 0.00253 0.00253 0.00021 D58 2.15782 -0.00003 0.00000 0.00218 0.00218 2.16000 D59 -2.47736 0.00002 0.00000 0.00551 0.00551 -2.47185 D60 0.18514 -0.00003 0.00000 0.00031 0.00031 0.18545 D61 -2.15821 -0.00002 0.00000 -0.00194 -0.00194 -2.16016 D62 -0.18130 -0.00004 0.00000 -0.00447 -0.00447 -0.18577 D63 2.47143 -0.00002 0.00000 0.00033 0.00033 2.47175 D64 0.00455 0.00001 0.00000 -0.00357 -0.00357 0.00098 D65 2.17355 -0.00001 0.00000 -0.00442 -0.00442 2.16913 D66 -2.09098 0.00000 0.00000 -0.00432 -0.00432 -2.09530 D67 -2.16270 0.00000 0.00000 -0.00438 -0.00438 -2.16708 D68 0.00630 -0.00001 0.00000 -0.00523 -0.00523 0.00107 D69 2.02496 -0.00001 0.00000 -0.00514 -0.00514 2.01982 D70 2.10165 0.00000 0.00000 -0.00425 -0.00425 2.09740 D71 -2.01253 -0.00001 0.00000 -0.00511 -0.00511 -2.01764 D72 0.00613 -0.00001 0.00000 -0.00501 -0.00501 0.00112 D73 0.00401 -0.00002 0.00000 -0.00383 -0.00383 0.00018 D74 2.89734 -0.00002 0.00000 -0.00267 -0.00267 2.89467 D75 -2.89200 -0.00001 0.00000 -0.00233 -0.00234 -2.89434 D76 0.00133 -0.00001 0.00000 -0.00117 -0.00117 0.00016 D77 -0.29562 0.00001 0.00000 -0.00309 -0.00309 -0.29871 D78 -2.37111 0.00000 0.00000 -0.00317 -0.00317 -2.37428 D79 1.78967 -0.00003 0.00000 -0.00330 -0.00330 1.78637 D80 0.29417 0.00002 0.00000 0.00466 0.00466 0.29883 D81 2.37013 0.00000 0.00000 0.00428 0.00428 2.37440 D82 -1.79085 -0.00002 0.00000 0.00457 0.00457 -1.78628 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011171 0.001800 NO RMS Displacement 0.002575 0.001200 NO Predicted change in Energy=-2.154097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184936 0.718387 0.065468 2 6 0 -1.184319 3.450280 0.065128 3 6 0 -3.006413 1.392247 -1.161322 4 1 0 -2.675822 0.740743 -1.957973 5 6 0 -3.006641 2.776161 -1.161351 6 1 0 -2.676262 3.427796 -1.957979 7 1 0 -1.321056 4.528667 0.013197 8 1 0 -1.322178 -0.359942 0.013703 9 6 0 -0.176153 2.862565 -0.899975 10 1 0 -0.346016 3.255220 -1.910652 11 1 0 0.819822 3.223726 -0.612220 12 6 0 -0.175968 1.305449 -0.899213 13 1 0 -0.344659 0.911800 -1.909692 14 1 0 0.819773 0.944812 -0.609992 15 6 0 -1.505849 1.379213 1.237337 16 1 0 -1.969925 0.839614 2.058046 17 6 0 -1.505417 2.789845 1.237164 18 1 0 -1.969038 3.329908 2.057826 19 8 0 -4.071750 0.939970 -0.386379 20 8 0 -4.071899 3.228165 -0.386255 21 6 0 -4.870316 2.083973 -0.117276 22 1 0 -5.168821 2.083889 0.935018 23 1 0 -5.760422 2.083981 -0.771642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731893 0.000000 3 C 2.297146 3.009935 0.000000 4 H 2.513474 3.695823 1.080926 0.000000 5 C 3.009673 2.297726 1.383914 2.210651 0.000000 6 H 3.695847 2.513834 2.210683 2.687053 1.080923 7 H 3.813069 1.088261 3.749274 4.479874 2.700377 8 H 1.088260 3.813062 2.699537 2.632748 3.748774 9 C 2.558754 1.514342 3.200080 3.445263 2.843844 10 H 3.323306 2.155112 3.333149 3.428241 2.805330 11 H 3.279487 2.127606 4.277371 4.493971 3.891487 12 C 1.514353 2.558716 2.843880 2.772928 3.200691 13 H 2.155163 3.323977 2.806390 2.337929 3.334967 14 H 2.127528 3.278650 3.891512 3.752050 4.277767 15 C 1.383096 2.401411 2.829387 3.462151 3.155558 16 H 2.145057 3.377052 3.426958 4.078783 3.897372 17 C 2.401357 1.383094 3.155789 3.972099 2.829618 18 H 3.377032 2.145022 3.897895 4.830110 3.427295 19 O 2.930352 3.852632 1.392851 2.111449 2.259787 20 O 3.851960 2.931075 2.259775 3.256777 1.392787 21 C 3.934494 3.935307 2.245584 3.163579 2.245551 22 H 4.300239 4.301162 3.090148 4.048269 3.090150 23 H 4.847750 4.848472 2.866167 3.567412 2.866060 6 7 8 9 10 6 H 0.000000 7 H 2.633256 0.000000 8 H 4.479735 4.888609 0.000000 9 C 2.772977 2.218239 3.540160 0.000000 10 H 2.337107 2.504709 4.210159 1.097497 0.000000 11 H 3.751708 2.584062 4.221684 1.097818 1.745307 12 C 3.446275 3.540178 2.218274 1.557117 2.203074 13 H 3.430589 4.211007 2.504460 2.203045 2.343421 14 H 4.494946 4.220846 2.584441 2.180307 2.896337 15 C 3.971977 3.384041 2.134403 2.921734 3.843755 16 H 4.829705 4.267500 2.457203 4.007473 4.921667 17 C 3.462196 2.134383 3.384020 2.517855 3.386670 18 H 4.078779 2.457115 4.267535 3.490191 4.288193 19 O 3.256776 4.539243 3.067570 4.374452 4.643801 20 O 2.111391 3.068877 4.538220 3.946443 4.025758 21 C 3.163529 4.311705 4.310354 4.822239 5.005728 22 H 4.048255 4.651021 4.649494 5.375897 5.720954 23 H 3.567251 5.128395 5.127137 5.639745 5.655524 11 12 13 14 15 11 H 0.000000 12 C 2.180310 0.000000 13 H 2.895591 1.097489 0.000000 14 H 2.278915 1.097820 1.745340 0.000000 15 C 3.497404 2.517712 3.386831 3.001641 0.000000 16 H 4.538391 3.490081 4.288314 3.861595 1.086323 17 C 3.002534 2.921468 3.844101 3.496090 1.410632 18 H 3.862403 4.007196 4.922098 4.536894 2.166323 19 O 5.403149 3.946352 4.026473 4.896635 3.068100 20 O 4.896939 4.374728 4.645291 5.402983 3.555178 21 C 5.824231 4.822284 5.006826 5.823879 3.694767 22 H 6.289437 5.375775 5.721775 6.288706 3.742370 23 H 6.680123 5.639904 5.656824 6.680031 4.757530 16 17 18 19 20 16 H 0.000000 17 C 2.166337 0.000000 18 H 2.490294 1.086323 0.000000 19 O 3.225361 3.555839 4.013395 0.000000 20 O 4.012241 3.068297 3.225819 2.288195 0.000000 21 C 3.833108 3.695309 3.834167 1.420867 1.420914 22 H 3.611419 3.743020 3.612738 2.063541 2.063581 23 H 4.891161 4.758006 4.892118 2.075765 2.075763 21 22 23 21 C 0.000000 22 H 1.093813 0.000000 23 H 1.104756 1.806289 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101008 1.365899 0.286252 2 6 0 -1.101870 -1.365993 0.285786 3 6 0 0.754290 0.691913 -0.888692 4 1 0 0.446364 1.343478 -1.694326 5 6 0 0.754389 -0.692001 -0.888770 6 1 0 0.446553 -1.343575 -1.694427 7 1 0 -0.963823 -2.444391 0.237690 8 1 0 -0.962259 2.444218 0.238422 9 6 0 -2.082354 -0.778147 -0.707350 10 1 0 -1.884085 -1.170781 -1.712849 11 1 0 -3.086084 -1.139224 -0.447820 12 6 0 -2.082415 0.778970 -0.706532 13 1 0 -1.885249 1.172640 -1.711833 14 1 0 -3.085886 1.139690 -0.445502 15 6 0 -0.813343 0.705000 1.466682 16 1 0 -0.372553 1.244525 2.300177 17 6 0 -0.813902 -0.705632 1.466440 18 1 0 -0.373666 -1.245769 2.299833 19 8 0 1.797384 1.144060 -0.083987 20 8 0 1.797315 -1.144135 -0.083949 21 6 0 2.587933 -0.000027 0.207491 22 1 0 2.856634 -0.000011 1.267787 23 1 0 3.496145 -0.000095 -0.421505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547002 0.9994894 0.9277523 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2837870760 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001436 0.000028 0.000573 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508383891 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000007634 -0.000012742 -0.000010786 2 6 -0.000007754 0.000010247 -0.000002089 3 6 0.000014290 0.000011129 -0.000004056 4 1 -0.000004966 0.000004333 -0.000003844 5 6 0.000022795 -0.000008034 -0.000016567 6 1 0.000005560 -0.000003173 0.000000859 7 1 -0.000000274 0.000000176 0.000001796 8 1 0.000005216 -0.000001072 0.000006138 9 6 -0.000000614 -0.000007619 -0.000003617 10 1 -0.000000021 -0.000001672 -0.000000897 11 1 0.000000324 -0.000001911 0.000000412 12 6 0.000001531 0.000004828 -0.000004470 13 1 -0.000002400 0.000001934 -0.000000963 14 1 -0.000000456 0.000001166 -0.000002657 15 6 0.000000420 0.000006243 0.000006764 16 1 0.000000569 0.000001241 -0.000000897 17 6 -0.000003004 -0.000003134 -0.000001653 18 1 -0.000001389 0.000000314 -0.000001604 19 8 0.000002171 0.000005796 0.000003579 20 8 -0.000013266 -0.000018174 0.000016365 21 6 -0.000007082 0.000008970 0.000012882 22 1 -0.000001414 0.000002662 0.000004587 23 1 -0.000002603 -0.000001509 0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022795 RMS 0.000006913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020905 RMS 0.000003941 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03805 0.00052 0.00190 0.00294 0.00461 Eigenvalues --- 0.01338 0.01438 0.01496 0.01597 0.02255 Eigenvalues --- 0.02422 0.02514 0.02782 0.03164 0.03516 Eigenvalues --- 0.03631 0.03984 0.04260 0.04648 0.05081 Eigenvalues --- 0.05140 0.05367 0.06884 0.07112 0.07357 Eigenvalues --- 0.07371 0.07833 0.08407 0.09076 0.09502 Eigenvalues --- 0.09964 0.10088 0.10479 0.11046 0.11676 Eigenvalues --- 0.11715 0.12631 0.14484 0.18541 0.18875 Eigenvalues --- 0.23641 0.25297 0.25726 0.25807 0.28466 Eigenvalues --- 0.29324 0.29740 0.30243 0.31293 0.31685 Eigenvalues --- 0.31831 0.32568 0.33719 0.35078 0.35084 Eigenvalues --- 0.35790 0.35868 0.37436 0.38572 0.38950 Eigenvalues --- 0.41362 0.41471 0.43668 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D59 1 -0.56498 -0.55904 -0.17478 0.17174 0.15116 D63 R10 D47 D24 D42 1 -0.15026 0.12362 -0.11895 0.11768 0.11367 RFO step: Lambda0=1.169685158D-09 Lambda=-3.51395056D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046805 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34098 0.00000 0.00000 0.00076 0.00076 4.34174 R2 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R3 2.86171 0.00000 0.00000 0.00000 0.00000 2.86171 R4 2.61367 0.00001 0.00000 -0.00002 -0.00002 2.61365 R5 4.34207 -0.00001 0.00000 -0.00062 -0.00062 4.34145 R6 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86169 0.00001 0.00000 0.00003 0.00003 2.86172 R8 2.61367 0.00000 0.00000 0.00000 0.00000 2.61366 R9 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04264 R10 2.61522 -0.00002 0.00000 -0.00008 -0.00008 2.61514 R11 2.63211 0.00001 0.00000 -0.00003 -0.00003 2.63208 R12 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R13 2.63199 0.00002 0.00000 0.00014 0.00014 2.63213 R14 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.94252 0.00000 0.00000 0.00000 0.00000 2.94252 R17 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R18 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.66571 0.00000 0.00000 0.00002 0.00002 2.66573 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.68505 0.00001 0.00000 0.00003 0.00003 2.68508 R23 2.68514 -0.00001 0.00000 -0.00008 -0.00008 2.68506 R24 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R25 2.08769 0.00000 0.00000 0.00002 0.00002 2.08770 A1 1.73683 0.00001 0.00000 0.00023 0.00023 1.73706 A2 1.64525 0.00000 0.00000 -0.00029 -0.00029 1.64496 A3 1.69950 0.00000 0.00000 -0.00023 -0.00023 1.69927 A4 2.02400 0.00000 0.00000 0.00001 0.00001 2.02401 A5 2.07655 0.00000 0.00000 -0.00002 -0.00002 2.07653 A6 2.10495 0.00000 0.00000 0.00014 0.00014 2.10508 A7 1.73716 0.00000 0.00000 -0.00011 -0.00011 1.73705 A8 1.64482 0.00000 0.00000 0.00025 0.00025 1.64507 A9 1.69926 0.00000 0.00000 0.00010 0.00010 1.69936 A10 2.02396 0.00000 0.00000 0.00004 0.00004 2.02401 A11 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A12 2.10516 0.00000 0.00000 -0.00015 -0.00015 2.10501 A13 1.54507 0.00000 0.00000 -0.00014 -0.00014 1.54493 A14 1.86867 0.00000 0.00000 -0.00014 -0.00014 1.86853 A15 1.78656 0.00000 0.00000 0.00003 0.00003 1.78660 A16 2.21776 0.00000 0.00000 0.00008 0.00008 2.21783 A17 2.03562 0.00000 0.00000 0.00005 0.00005 2.03566 A18 1.90138 0.00000 0.00000 0.00002 0.00002 1.90140 A19 1.86841 0.00001 0.00000 0.00018 0.00018 1.86859 A20 1.54491 0.00000 0.00000 0.00019 0.00019 1.54509 A21 1.78680 -0.00001 0.00000 -0.00025 -0.00025 1.78655 A22 2.21782 0.00000 0.00000 -0.00005 -0.00005 2.21777 A23 1.90143 -0.00001 0.00000 -0.00005 -0.00005 1.90139 A24 2.03562 0.00001 0.00000 0.00002 0.00002 2.03564 A25 1.92304 0.00000 0.00000 0.00004 0.00004 1.92308 A26 1.88521 0.00000 0.00000 -0.00008 -0.00008 1.88513 A27 1.96911 0.00000 0.00000 0.00004 0.00004 1.96915 A28 1.83806 0.00000 0.00000 0.00004 0.00004 1.83810 A29 1.93718 0.00000 0.00000 -0.00003 -0.00003 1.93715 A30 1.90577 0.00000 0.00000 -0.00002 -0.00002 1.90575 A31 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A32 1.92310 0.00000 0.00000 -0.00004 -0.00004 1.92306 A33 1.88509 0.00000 0.00000 0.00008 0.00008 1.88517 A34 1.93715 0.00000 0.00000 0.00001 0.00001 1.93716 A35 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90576 A36 1.83812 0.00000 0.00000 -0.00004 -0.00004 1.83808 A37 2.09660 0.00000 0.00000 -0.00005 -0.00005 2.09655 A38 2.06873 0.00000 0.00000 0.00007 0.00007 2.06881 A39 2.09087 0.00000 0.00000 -0.00003 -0.00003 2.09084 A40 2.06881 0.00000 0.00000 -0.00003 -0.00003 2.06878 A41 2.09654 0.00000 0.00000 0.00002 0.00002 2.09657 A42 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A43 1.84814 0.00001 0.00000 0.00002 0.00002 1.84817 A44 1.84812 0.00001 0.00000 0.00005 0.00005 1.84817 A45 1.87202 -0.00001 0.00000 -0.00005 -0.00005 1.87197 A46 1.91296 0.00001 0.00000 0.00001 0.00001 1.91297 A47 1.91841 0.00000 0.00000 -0.00002 -0.00002 1.91838 A48 1.91296 0.00000 0.00000 0.00003 0.00003 1.91298 A49 1.91835 0.00000 0.00000 0.00005 0.00005 1.91840 A50 1.92832 0.00000 0.00000 -0.00002 -0.00002 1.92830 D1 -0.92994 0.00000 0.00000 0.00037 0.00037 -0.92957 D2 3.11008 0.00000 0.00000 0.00037 0.00037 3.11045 D3 1.11145 0.00000 0.00000 0.00039 0.00039 1.11184 D4 1.11625 0.00000 0.00000 0.00036 0.00036 1.11660 D5 -1.12692 0.00000 0.00000 0.00035 0.00035 -1.12656 D6 -3.12555 0.00000 0.00000 0.00037 0.00037 -3.12517 D7 -3.04409 0.00000 0.00000 0.00040 0.00040 -3.04369 D8 0.99593 0.00000 0.00000 0.00040 0.00040 0.99633 D9 -1.00270 0.00000 0.00000 0.00042 0.00042 -1.00228 D10 1.21224 0.00000 0.00000 0.00061 0.00061 1.21285 D11 -0.96360 0.00000 0.00000 0.00063 0.00063 -0.96297 D12 -2.96283 0.00000 0.00000 0.00066 0.00066 -2.96217 D13 3.00553 0.00000 0.00000 0.00073 0.00073 3.00625 D14 0.82969 0.00000 0.00000 0.00075 0.00075 0.83044 D15 -1.16954 0.00000 0.00000 0.00077 0.00077 -1.16877 D16 -0.55345 0.00000 0.00000 0.00104 0.00104 -0.55241 D17 -2.72929 0.00000 0.00000 0.00106 0.00106 -2.72823 D18 1.55467 0.00000 0.00000 0.00108 0.00108 1.55575 D19 1.74186 0.00000 0.00000 0.00016 0.00016 1.74203 D20 -1.15182 0.00000 0.00000 0.00019 0.00019 -1.15163 D21 -0.09420 0.00000 0.00000 0.00003 0.00003 -0.09417 D22 -2.98788 0.00000 0.00000 0.00006 0.00006 -2.98782 D23 -2.80609 0.00000 0.00000 -0.00029 -0.00029 -2.80638 D24 0.58342 0.00000 0.00000 -0.00027 -0.00027 0.58315 D25 -3.11067 0.00000 0.00000 0.00040 0.00040 -3.11027 D26 0.92940 0.00000 0.00000 0.00034 0.00034 0.92974 D27 -1.11198 0.00000 0.00000 0.00030 0.00030 -1.11167 D28 1.12641 0.00000 0.00000 0.00032 0.00032 1.12672 D29 -1.11671 0.00000 0.00000 0.00026 0.00026 -1.11645 D30 3.12510 -0.00001 0.00000 0.00022 0.00022 3.12532 D31 -0.99654 0.00000 0.00000 0.00040 0.00040 -0.99613 D32 3.04353 0.00000 0.00000 0.00035 0.00035 3.04388 D33 1.00215 -0.00001 0.00000 0.00031 0.00031 1.00246 D34 0.96258 0.00000 0.00000 0.00067 0.00067 0.96325 D35 2.96177 0.00000 0.00000 0.00069 0.00069 2.96246 D36 -1.21323 0.00000 0.00000 0.00064 0.00064 -1.21259 D37 -0.83086 0.00000 0.00000 0.00066 0.00066 -0.83021 D38 1.16832 0.00000 0.00000 0.00068 0.00068 1.16901 D39 -3.00667 0.00000 0.00000 0.00063 0.00063 -3.00604 D40 2.72775 0.00000 0.00000 0.00091 0.00091 2.72867 D41 -1.55624 0.00000 0.00000 0.00094 0.00094 -1.55531 D42 0.55195 0.00000 0.00000 0.00089 0.00089 0.55283 D43 1.15145 0.00000 0.00000 0.00021 0.00021 1.15167 D44 -1.74222 0.00000 0.00000 0.00025 0.00025 -1.74196 D45 2.98776 0.00000 0.00000 0.00015 0.00015 2.98791 D46 0.09409 0.00000 0.00000 0.00019 0.00019 0.09428 D47 -0.58317 0.00000 0.00000 -0.00011 -0.00011 -0.58328 D48 2.80635 0.00000 0.00000 -0.00007 -0.00007 2.80628 D49 0.00038 0.00000 0.00000 -0.00049 -0.00049 -0.00012 D50 1.77029 0.00000 0.00000 -0.00012 -0.00012 1.77017 D51 -1.91978 0.00000 0.00000 -0.00027 -0.00027 -1.92005 D52 -1.76994 -0.00001 0.00000 -0.00023 -0.00023 -1.77017 D53 -0.00002 0.00000 0.00000 0.00015 0.00015 0.00012 D54 2.59308 0.00000 0.00000 0.00000 0.00000 2.59308 D55 1.92037 -0.00001 0.00000 -0.00051 -0.00051 1.91985 D56 -2.59290 0.00000 0.00000 -0.00014 -0.00014 -2.59304 D57 0.00021 0.00000 0.00000 -0.00029 -0.00029 -0.00008 D58 2.16000 0.00000 0.00000 0.00011 0.00011 2.16011 D59 -2.47185 0.00000 0.00000 -0.00002 -0.00002 -2.47187 D60 0.18545 0.00000 0.00000 0.00025 0.00025 0.18569 D61 -2.16016 0.00000 0.00000 0.00014 0.00014 -2.16002 D62 -0.18577 0.00000 0.00000 0.00020 0.00020 -0.18556 D63 2.47175 0.00000 0.00000 0.00005 0.00005 2.47181 D64 0.00098 0.00000 0.00000 -0.00125 -0.00125 -0.00026 D65 2.16913 0.00000 0.00000 -0.00129 -0.00129 2.16783 D66 -2.09530 0.00000 0.00000 -0.00134 -0.00134 -2.09664 D67 -2.16708 0.00000 0.00000 -0.00131 -0.00131 -2.16839 D68 0.00107 0.00000 0.00000 -0.00136 -0.00136 -0.00029 D69 2.01982 0.00000 0.00000 -0.00141 -0.00141 2.01842 D70 2.09740 0.00000 0.00000 -0.00134 -0.00134 2.09607 D71 -2.01764 0.00000 0.00000 -0.00138 -0.00138 -2.01902 D72 0.00112 0.00000 0.00000 -0.00143 -0.00143 -0.00031 D73 0.00018 0.00000 0.00000 -0.00018 -0.00018 -0.00001 D74 2.89467 0.00000 0.00000 -0.00022 -0.00022 2.89446 D75 -2.89434 0.00000 0.00000 -0.00015 -0.00015 -2.89449 D76 0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00003 D77 -0.29871 0.00000 0.00000 -0.00011 -0.00011 -0.29882 D78 -2.37428 0.00000 0.00000 -0.00012 -0.00012 -2.37440 D79 1.78637 0.00000 0.00000 -0.00010 -0.00010 1.78627 D80 0.29883 0.00000 0.00000 -0.00006 -0.00006 0.29877 D81 2.37440 0.00000 0.00000 -0.00006 -0.00006 2.37435 D82 -1.78628 0.00000 0.00000 -0.00003 -0.00003 -1.78631 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002236 0.001800 NO RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-1.698473D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184545 0.718266 0.065557 2 6 0 -1.184703 3.450218 0.065014 3 6 0 -3.006545 1.392059 -1.161246 4 1 0 -2.676076 0.740248 -1.957688 5 6 0 -3.006476 2.775932 -1.161577 6 1 0 -2.676024 3.427283 -1.958408 7 1 0 -1.321687 4.528568 0.012998 8 1 0 -1.321475 -0.360111 0.013947 9 6 0 -0.176016 2.862660 -0.899662 10 1 0 -0.345103 3.255701 -1.910312 11 1 0 0.819810 3.223538 -0.611037 12 6 0 -0.176071 1.305545 -0.899504 13 1 0 -0.345482 0.912304 -1.910025 14 1 0 0.819818 0.944652 -0.611116 15 6 0 -1.505679 1.379140 1.237327 16 1 0 -1.969585 0.839454 2.058075 17 6 0 -1.505767 2.789781 1.237056 18 1 0 -1.969760 3.329728 2.057583 19 8 0 -4.071775 0.940161 -0.385961 20 8 0 -4.071751 3.228294 -0.386576 21 6 0 -4.870255 2.084315 -0.117164 22 1 0 -5.168701 2.084594 0.935153 23 1 0 -5.760416 2.084140 -0.771470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731952 0.000000 3 C 2.297548 3.009790 0.000000 4 H 2.513695 3.695870 1.080920 0.000000 5 C 3.009864 2.297399 1.383874 2.210649 0.000000 6 H 3.695905 2.513722 2.210621 2.687035 1.080923 7 H 3.813132 1.088260 3.749038 4.479883 2.699977 8 H 1.088260 3.813125 2.700118 2.633073 3.749114 9 C 2.558750 1.514356 3.200466 3.445918 2.843875 10 H 3.323748 2.155151 3.334297 3.429750 2.806010 11 H 3.278965 2.127557 4.277620 4.494599 3.891518 12 C 1.514351 2.558760 2.843866 2.772965 3.200299 13 H 2.155134 3.323564 2.805725 2.337422 3.333794 14 H 2.127583 3.279195 3.891512 3.751841 4.277514 15 C 1.383086 2.401397 2.829473 3.462099 3.155655 16 H 2.145018 3.377043 3.427052 4.078642 3.897595 17 C 2.401410 1.383092 3.155601 3.971977 2.829445 18 H 3.377050 2.145033 3.897479 4.829771 3.427019 19 O 2.930734 3.852136 1.392837 2.111461 2.259757 20 O 3.852353 2.930568 2.259765 3.256790 1.392863 21 C 3.934963 3.934739 2.245605 3.163616 2.245619 22 H 4.300762 4.300501 3.090213 4.048331 3.090217 23 H 4.848177 4.847991 2.866132 3.567397 2.866173 6 7 8 9 10 6 H 0.000000 7 H 2.633154 0.000000 8 H 4.479881 4.888679 0.000000 9 C 2.773045 2.218279 3.540199 0.000000 10 H 2.337722 2.504601 4.210721 1.097490 0.000000 11 H 3.752036 2.584285 4.221167 1.097819 1.745328 12 C 3.445694 3.540194 2.218277 1.557114 2.203046 13 H 3.429123 4.210506 2.504649 2.203052 2.343398 14 H 4.494392 4.221376 2.584230 2.180298 2.895842 15 C 3.972067 3.384040 2.134382 2.921567 3.843962 16 H 4.829911 4.267514 2.457125 4.007300 4.921919 17 C 3.462210 2.134381 3.384048 2.517760 3.386761 18 H 4.078788 2.457142 4.267509 3.490125 4.288261 19 O 3.256760 4.538593 3.068352 4.374566 4.644724 20 O 2.111470 3.068098 4.538842 3.946352 4.026218 21 C 3.163605 4.310876 4.311177 4.822240 5.006449 22 H 4.048327 4.650043 4.650414 5.375764 5.721474 23 H 3.567398 5.127664 5.127908 5.639863 5.656424 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.896046 1.097493 0.000000 14 H 2.278887 1.097819 1.745317 0.000000 15 C 3.496591 2.517801 3.386712 3.002243 0.000000 16 H 4.537481 3.490158 4.288220 3.862178 1.086323 17 C 3.001983 2.921633 3.843866 3.496941 1.410641 18 H 3.861931 4.007368 4.921802 4.537873 2.166329 19 O 5.402969 3.946358 4.026017 4.896775 3.067999 20 O 4.896710 4.374515 4.644329 5.403044 3.555440 21 C 5.823966 4.822230 5.006150 5.824067 3.694900 22 H 6.288892 5.375801 5.721254 6.289100 3.742553 23 H 6.680070 5.639815 5.656061 6.680092 4.757634 16 17 18 19 20 16 H 0.000000 17 C 2.166327 0.000000 18 H 2.490274 1.086322 0.000000 19 O 3.225316 3.555233 4.012407 0.000000 20 O 4.012727 3.068020 3.225301 2.288134 0.000000 21 C 3.833435 3.694776 3.833203 1.420883 1.420874 22 H 3.611880 3.742395 3.611569 2.063569 2.063569 23 H 4.891418 4.757536 4.891227 2.075768 2.075770 21 22 23 21 C 0.000000 22 H 1.093819 0.000000 23 H 1.104764 1.806291 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101542 1.365993 0.285966 2 6 0 -1.101303 -1.365960 0.286140 3 6 0 0.754309 0.691938 -0.888850 4 1 0 0.446390 1.343531 -1.694455 5 6 0 0.754283 -0.691936 -0.888822 6 1 0 0.446423 -1.343504 -1.694475 7 1 0 -0.962883 -2.444319 0.238285 8 1 0 -0.963238 2.444360 0.237952 9 6 0 -2.082430 -0.778684 -0.706720 10 1 0 -1.884932 -1.171983 -1.712103 11 1 0 -3.085982 -1.139519 -0.446167 12 6 0 -2.082417 0.778431 -0.706967 13 1 0 -1.884617 1.171415 -1.712417 14 1 0 -3.086043 1.139368 -0.446841 15 6 0 -0.813527 0.705433 1.466490 16 1 0 -0.372939 1.245347 2.299839 17 6 0 -0.813398 -0.705208 1.466589 18 1 0 -0.372690 -1.244927 2.300002 19 8 0 1.797267 1.144071 -0.083984 20 8 0 1.797315 -1.144063 -0.084003 21 6 0 2.587885 0.000012 0.207498 22 1 0 2.856570 0.000015 1.267804 23 1 0 3.496124 0.000044 -0.421474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547109 0.9995191 0.9277779 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2870828241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 -0.000019 -0.000055 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508383901 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000313 -0.000000567 0.000000089 2 6 0.000003923 0.000001554 0.000001064 3 6 -0.000003746 -0.000008381 0.000002481 4 1 -0.000001527 0.000000723 -0.000000695 5 6 -0.000009905 0.000009700 0.000001898 6 1 0.000000252 0.000000287 0.000001215 7 1 -0.000000006 0.000000079 -0.000000128 8 1 0.000001714 -0.000000333 0.000001153 9 6 -0.000000320 -0.000002257 -0.000001543 10 1 -0.000001511 -0.000000822 -0.000001380 11 1 -0.000000019 -0.000000454 -0.000001933 12 6 0.000000090 0.000002613 -0.000001782 13 1 -0.000000839 0.000000674 -0.000001380 14 1 -0.000000159 0.000000529 -0.000000910 15 6 0.000000049 0.000000519 -0.000000292 16 1 0.000001012 0.000000090 0.000000025 17 6 -0.000002595 -0.000001405 -0.000001441 18 1 0.000001025 -0.000000268 -0.000000016 19 8 0.000001579 -0.000004659 0.000000754 20 8 0.000007543 0.000003233 -0.000002043 21 6 0.000001346 -0.000001187 0.000000305 22 1 0.000002041 -0.000000055 0.000002027 23 1 0.000000366 0.000000387 0.000002532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009905 RMS 0.000002619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008626 RMS 0.000001381 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 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03806 0.00064 0.00192 0.00288 0.00459 Eigenvalues --- 0.01338 0.01437 0.01495 0.01598 0.02253 Eigenvalues --- 0.02419 0.02512 0.02774 0.03163 0.03511 Eigenvalues --- 0.03615 0.03983 0.04260 0.04649 0.05072 Eigenvalues --- 0.05140 0.05362 0.06800 0.07112 0.07345 Eigenvalues --- 0.07371 0.07836 0.08407 0.09063 0.09495 Eigenvalues --- 0.09990 0.10111 0.10479 0.11073 0.11677 Eigenvalues --- 0.11715 0.12633 0.14484 0.18544 0.18865 Eigenvalues --- 0.23695 0.25296 0.25726 0.25826 0.28462 Eigenvalues --- 0.29332 0.29740 0.30243 0.31293 0.31685 Eigenvalues --- 0.31837 0.32574 0.33724 0.35078 0.35084 Eigenvalues --- 0.35790 0.35868 0.37475 0.38572 0.38963 Eigenvalues --- 0.41362 0.41480 0.43668 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 -0.56452 -0.55826 -0.17448 0.17307 -0.15194 D59 R10 D47 D24 D42 1 0.15113 0.12365 -0.11962 0.11782 0.11361 RFO step: Lambda0=1.672391392D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008771 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 4.34174 0.00000 0.00000 -0.00015 -0.00015 4.34159 R2 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R3 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R4 2.61365 0.00000 0.00000 0.00001 0.00001 2.61366 R5 4.34145 0.00000 0.00000 0.00013 0.00013 4.34158 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R8 2.61366 0.00000 0.00000 0.00000 0.00000 2.61366 R9 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R10 2.61514 0.00001 0.00000 0.00003 0.00003 2.61517 R11 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R12 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R13 2.63213 -0.00001 0.00000 -0.00004 -0.00004 2.63209 R14 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.94252 0.00000 0.00000 -0.00001 -0.00001 2.94251 R17 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R18 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.66573 0.00000 0.00000 -0.00001 -0.00001 2.66572 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.68508 0.00000 0.00000 0.00000 0.00000 2.68509 R23 2.68506 0.00000 0.00000 0.00002 0.00002 2.68508 R24 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R25 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08770 A1 1.73706 0.00000 0.00000 0.00001 0.00001 1.73707 A2 1.64496 0.00000 0.00000 0.00005 0.00005 1.64501 A3 1.69927 0.00000 0.00000 0.00003 0.00003 1.69930 A4 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A5 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A6 2.10508 0.00000 0.00000 -0.00002 -0.00002 2.10506 A7 1.73705 0.00000 0.00000 0.00002 0.00002 1.73707 A8 1.64507 0.00000 0.00000 -0.00003 -0.00003 1.64504 A9 1.69936 0.00000 0.00000 -0.00005 -0.00005 1.69931 A10 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A11 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A12 2.10501 0.00000 0.00000 0.00003 0.00003 2.10504 A13 1.54493 0.00000 0.00000 0.00008 0.00008 1.54501 A14 1.86853 0.00000 0.00000 0.00003 0.00003 1.86856 A15 1.78660 0.00000 0.00000 -0.00002 -0.00002 1.78658 A16 2.21783 0.00000 0.00000 -0.00004 -0.00004 2.21780 A17 2.03566 0.00000 0.00000 -0.00002 -0.00002 2.03565 A18 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A19 1.86859 0.00000 0.00000 -0.00003 -0.00003 1.86856 A20 1.54509 0.00000 0.00000 -0.00004 -0.00004 1.54505 A21 1.78655 0.00000 0.00000 0.00001 0.00001 1.78656 A22 2.21777 0.00000 0.00000 0.00001 0.00001 2.21779 A23 1.90139 0.00000 0.00000 0.00001 0.00001 1.90140 A24 2.03564 0.00000 0.00000 0.00001 0.00001 2.03565 A25 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A26 1.88513 0.00000 0.00000 0.00001 0.00001 1.88514 A27 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A28 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A29 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A30 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A31 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A32 1.92306 0.00000 0.00000 0.00001 0.00001 1.92307 A33 1.88517 0.00000 0.00000 -0.00001 -0.00001 1.88516 A34 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A35 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A36 1.83808 0.00000 0.00000 0.00001 0.00001 1.83809 A37 2.09655 0.00000 0.00000 0.00001 0.00001 2.09655 A38 2.06881 0.00000 0.00000 -0.00001 -0.00001 2.06880 A39 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A40 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 A41 2.09657 0.00000 0.00000 0.00000 0.00000 2.09656 A42 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A43 1.84817 0.00000 0.00000 0.00002 0.00002 1.84818 A44 1.84817 0.00000 0.00000 0.00001 0.00001 1.84818 A45 1.87197 0.00000 0.00000 0.00002 0.00002 1.87199 A46 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A47 1.91838 0.00000 0.00000 0.00000 0.00000 1.91839 A48 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A49 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A50 1.92830 0.00000 0.00000 0.00000 0.00000 1.92831 D1 -0.92957 0.00000 0.00000 -0.00006 -0.00006 -0.92963 D2 3.11045 0.00000 0.00000 -0.00006 -0.00006 3.11040 D3 1.11184 0.00000 0.00000 -0.00006 -0.00006 1.11178 D4 1.11660 0.00000 0.00000 -0.00006 -0.00006 1.11655 D5 -1.12656 0.00000 0.00000 -0.00005 -0.00005 -1.12661 D6 -3.12517 0.00000 0.00000 -0.00005 -0.00005 -3.12523 D7 -3.04369 0.00000 0.00000 -0.00006 -0.00006 -3.04375 D8 0.99633 0.00000 0.00000 -0.00006 -0.00006 0.99627 D9 -1.00228 0.00000 0.00000 -0.00006 -0.00006 -1.00234 D10 1.21285 0.00000 0.00000 -0.00007 -0.00007 1.21278 D11 -0.96297 0.00000 0.00000 -0.00007 -0.00007 -0.96304 D12 -2.96217 0.00000 0.00000 -0.00008 -0.00008 -2.96225 D13 3.00625 0.00000 0.00000 -0.00004 -0.00004 3.00622 D14 0.83044 0.00000 0.00000 -0.00003 -0.00003 0.83040 D15 -1.16877 0.00000 0.00000 -0.00005 -0.00005 -1.16881 D16 -0.55241 0.00000 0.00000 -0.00013 -0.00013 -0.55254 D17 -2.72823 0.00000 0.00000 -0.00012 -0.00012 -2.72836 D18 1.55575 0.00000 0.00000 -0.00013 -0.00013 1.55562 D19 1.74203 0.00000 0.00000 -0.00003 -0.00003 1.74200 D20 -1.15163 0.00000 0.00000 -0.00003 -0.00003 -1.15165 D21 -0.09417 0.00000 0.00000 -0.00005 -0.00005 -0.09422 D22 -2.98782 0.00000 0.00000 -0.00005 -0.00005 -2.98787 D23 -2.80638 0.00000 0.00000 0.00004 0.00004 -2.80634 D24 0.58315 0.00000 0.00000 0.00004 0.00004 0.58319 D25 -3.11027 0.00000 0.00000 -0.00006 -0.00006 -3.11033 D26 0.92974 0.00000 0.00000 -0.00005 -0.00005 0.92969 D27 -1.11167 0.00000 0.00000 -0.00005 -0.00005 -1.11173 D28 1.12672 0.00000 0.00000 -0.00006 -0.00006 1.12667 D29 -1.11645 0.00000 0.00000 -0.00005 -0.00005 -1.11650 D30 3.12532 0.00000 0.00000 -0.00005 -0.00005 3.12527 D31 -0.99613 0.00000 0.00000 -0.00007 -0.00007 -0.99620 D32 3.04388 0.00000 0.00000 -0.00006 -0.00006 3.04382 D33 1.00246 0.00000 0.00000 -0.00006 -0.00006 1.00240 D34 0.96325 0.00000 0.00000 -0.00007 -0.00007 0.96317 D35 2.96246 0.00000 0.00000 -0.00007 -0.00007 2.96239 D36 -1.21259 0.00000 0.00000 -0.00007 -0.00007 -1.21265 D37 -0.83021 0.00000 0.00000 -0.00008 -0.00008 -0.83029 D38 1.16901 0.00000 0.00000 -0.00008 -0.00008 1.16893 D39 -3.00604 0.00000 0.00000 -0.00007 -0.00007 -3.00611 D40 2.72867 0.00000 0.00000 -0.00015 -0.00015 2.72852 D41 -1.55531 0.00000 0.00000 -0.00015 -0.00015 -1.55545 D42 0.55283 0.00000 0.00000 -0.00014 -0.00014 0.55269 D43 1.15167 0.00000 0.00000 0.00000 0.00000 1.15166 D44 -1.74196 0.00000 0.00000 -0.00003 -0.00003 -1.74199 D45 2.98791 0.00000 0.00000 -0.00002 -0.00002 2.98789 D46 0.09428 0.00000 0.00000 -0.00004 -0.00004 0.09423 D47 -0.58328 0.00000 0.00000 0.00006 0.00006 -0.58322 D48 2.80628 0.00000 0.00000 0.00003 0.00003 2.80631 D49 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00004 D50 1.77017 0.00000 0.00000 0.00000 0.00000 1.77017 D51 -1.92005 0.00000 0.00000 0.00007 0.00007 -1.91998 D52 -1.77017 0.00000 0.00000 -0.00003 -0.00003 -1.77020 D53 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D54 2.59308 0.00000 0.00000 -0.00003 -0.00003 2.59305 D55 1.91985 0.00000 0.00000 0.00007 0.00007 1.91993 D56 -2.59304 0.00000 0.00000 -0.00001 -0.00001 -2.59305 D57 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D58 2.16011 0.00000 0.00000 -0.00014 -0.00014 2.15997 D59 -2.47187 0.00000 0.00000 -0.00006 -0.00006 -2.47193 D60 0.18569 0.00000 0.00000 -0.00016 -0.00016 0.18553 D61 -2.16002 0.00000 0.00000 0.00008 0.00008 -2.15994 D62 -0.18556 0.00000 0.00000 0.00006 0.00006 -0.18551 D63 2.47181 0.00000 0.00000 0.00012 0.00012 2.47193 D64 -0.00026 0.00000 0.00000 0.00016 0.00016 -0.00010 D65 2.16783 0.00000 0.00000 0.00017 0.00017 2.16800 D66 -2.09664 0.00000 0.00000 0.00018 0.00018 -2.09647 D67 -2.16839 0.00000 0.00000 0.00017 0.00017 -2.16822 D68 -0.00029 0.00000 0.00000 0.00018 0.00018 -0.00012 D69 2.01842 0.00000 0.00000 0.00018 0.00018 2.01860 D70 2.09607 0.00000 0.00000 0.00018 0.00018 2.09624 D71 -2.01902 0.00000 0.00000 0.00018 0.00018 -2.01884 D72 -0.00031 0.00000 0.00000 0.00019 0.00019 -0.00012 D73 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D74 2.89446 0.00000 0.00000 0.00002 0.00002 2.89447 D75 -2.89449 0.00000 0.00000 -0.00001 -0.00001 -2.89450 D76 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D77 -0.29882 0.00000 0.00000 0.00020 0.00020 -0.29862 D78 -2.37440 0.00000 0.00000 0.00020 0.00020 -2.37420 D79 1.78627 0.00000 0.00000 0.00020 0.00020 1.78647 D80 0.29877 0.00000 0.00000 -0.00016 -0.00016 0.29862 D81 2.37435 0.00000 0.00000 -0.00016 -0.00016 2.37419 D82 -1.78631 0.00000 0.00000 -0.00017 -0.00017 -1.78648 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.404559D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,5) 2.2974 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0883 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3831 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0809 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3839 -DE/DX = 0.0 ! ! R11 R(3,19) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0809 -DE/DX = 0.0 ! ! R13 R(5,20) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0978 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0975 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0978 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0863 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4106 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0863 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4209 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4209 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0938 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1048 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.5262 -DE/DX = 0.0 ! ! A2 A(3,1,12) 94.2492 -DE/DX = 0.0 ! ! A3 A(3,1,15) 97.3611 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.9672 -DE/DX = 0.0 ! ! A5 A(8,1,15) 118.9765 -DE/DX = 0.0 ! ! A6 A(12,1,15) 120.6124 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.5259 -DE/DX = 0.0 ! ! A8 A(5,2,9) 94.2554 -DE/DX = 0.0 ! ! A9 A(5,2,17) 97.3662 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.967 -DE/DX = 0.0 ! ! A11 A(7,2,17) 118.976 -DE/DX = 0.0 ! ! A12 A(9,2,17) 120.6084 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5181 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0589 -DE/DX = 0.0 ! ! A15 A(1,3,19) 102.3645 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.0725 -DE/DX = 0.0 ! ! A17 A(4,3,19) 116.635 -DE/DX = 0.0 ! ! A18 A(5,3,19) 108.9423 -DE/DX = 0.0 ! ! A19 A(2,5,3) 107.0623 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.5274 -DE/DX = 0.0 ! ! A21 A(2,5,20) 102.3618 -DE/DX = 0.0 ! ! A22 A(3,5,6) 127.0691 -DE/DX = 0.0 ! ! A23 A(3,5,20) 108.9414 -DE/DX = 0.0 ! ! A24 A(6,5,20) 116.6334 -DE/DX = 0.0 ! ! A25 A(2,9,10) 110.1844 -DE/DX = 0.0 ! ! A26 A(2,9,11) 108.0099 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.8241 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.3154 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.9907 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.1916 -DE/DX = 0.0 ! ! A31 A(1,12,9) 112.8237 -DE/DX = 0.0 ! ! A32 A(1,12,13) 110.1832 -DE/DX = 0.0 ! ! A33 A(1,12,14) 108.0122 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.991 -DE/DX = 0.0 ! ! A35 A(9,12,14) 109.1918 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.3143 -DE/DX = 0.0 ! ! A37 A(1,15,16) 120.1234 -DE/DX = 0.0 ! ! A38 A(1,15,17) 118.5339 -DE/DX = 0.0 ! ! A39 A(16,15,17) 119.7964 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.5324 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.1243 -DE/DX = 0.0 ! ! A42 A(15,17,18) 119.7966 -DE/DX = 0.0 ! ! A43 A(3,19,21) 105.8921 -DE/DX = 0.0 ! ! A44 A(5,20,21) 105.8922 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2558 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.605 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.9152 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.6057 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.9161 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.4836 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -53.2603 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2159 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) 63.7038 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 63.9766 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.5472 -DE/DX = 0.0 ! ! D6 D(12,1,3,19) -179.0592 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -174.3906 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 57.0856 -DE/DX = 0.0 ! ! D9 D(15,1,3,19) -57.4265 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 69.4911 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -55.1741 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.7199 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.2457 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.5805 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.9653 -DE/DX = 0.0 ! ! D16 D(15,1,12,9) -31.6509 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -156.3161 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 89.1381 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 99.8107 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -65.9833 -DE/DX = 0.0 ! ! D21 D(8,1,15,16) -5.3955 -DE/DX = 0.0 ! ! D22 D(8,1,15,17) -171.1895 -DE/DX = 0.0 ! ! D23 D(12,1,15,16) -160.794 -DE/DX = 0.0 ! ! D24 D(12,1,15,17) 33.412 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2054 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 53.2702 -DE/DX = 0.0 ! ! D27 D(7,2,5,20) -63.6942 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.5565 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -63.9679 -DE/DX = 0.0 ! ! D30 D(9,2,5,20) 179.0677 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) -57.0742 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) 174.4013 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) 57.4369 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 55.19 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.7365 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -69.476 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.5674 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.9791 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.2334 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 156.3411 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -89.1124 -DE/DX = 0.0 ! ! D42 D(17,2,9,12) 31.6751 -DE/DX = 0.0 ! ! D43 D(5,2,17,15) 65.9857 -DE/DX = 0.0 ! ! D44 D(5,2,17,18) -99.8071 -DE/DX = 0.0 ! ! D45 D(7,2,17,15) 171.1944 -DE/DX = 0.0 ! ! D46 D(7,2,17,18) 5.4016 -DE/DX = 0.0 ! ! D47 D(9,2,17,15) -33.4193 -DE/DX = 0.0 ! ! D48 D(9,2,17,18) 160.7879 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) -0.0066 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 101.4233 -DE/DX = 0.0 ! ! D51 D(1,3,5,20) -110.0109 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -101.423 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.007 -DE/DX = 0.0 ! ! D54 D(4,3,5,20) 148.5727 -DE/DX = 0.0 ! ! D55 D(19,3,5,2) 109.9996 -DE/DX = 0.0 ! ! D56 D(19,3,5,6) -148.5704 -DE/DX = 0.0 ! ! D57 D(19,3,5,20) -0.0047 -DE/DX = 0.0 ! ! D58 D(1,3,19,21) 123.7651 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) -141.6277 -DE/DX = 0.0 ! ! D60 D(5,3,19,21) 10.6393 -DE/DX = 0.0 ! ! D61 D(2,5,20,21) -123.7599 -DE/DX = 0.0 ! ! D62 D(3,5,20,21) -10.632 -DE/DX = 0.0 ! ! D63 D(6,5,20,21) 141.6241 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) -0.0151 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 124.2077 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.1288 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -124.2396 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0168 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 115.6468 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.0958 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -115.6814 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0179 -DE/DX = 0.0 ! ! D73 D(1,15,17,2) -0.0003 -DE/DX = 0.0 ! ! D74 D(1,15,17,18) 165.8402 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -165.842 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0015 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) -17.1212 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) -136.0433 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) 102.3459 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) 17.1183 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) 136.04 -DE/DX = 0.0 ! ! D82 D(5,20,21,23) -102.3482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184545 0.718266 0.065557 2 6 0 -1.184703 3.450218 0.065014 3 6 0 -3.006545 1.392059 -1.161246 4 1 0 -2.676076 0.740248 -1.957688 5 6 0 -3.006476 2.775932 -1.161577 6 1 0 -2.676024 3.427283 -1.958408 7 1 0 -1.321687 4.528568 0.012998 8 1 0 -1.321475 -0.360111 0.013947 9 6 0 -0.176016 2.862660 -0.899662 10 1 0 -0.345103 3.255701 -1.910312 11 1 0 0.819810 3.223538 -0.611037 12 6 0 -0.176071 1.305545 -0.899504 13 1 0 -0.345482 0.912304 -1.910025 14 1 0 0.819818 0.944652 -0.611116 15 6 0 -1.505679 1.379140 1.237327 16 1 0 -1.969585 0.839454 2.058075 17 6 0 -1.505767 2.789781 1.237056 18 1 0 -1.969760 3.329728 2.057583 19 8 0 -4.071775 0.940161 -0.385961 20 8 0 -4.071751 3.228294 -0.386576 21 6 0 -4.870255 2.084315 -0.117164 22 1 0 -5.168701 2.084594 0.935153 23 1 0 -5.760416 2.084140 -0.771470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731952 0.000000 3 C 2.297548 3.009790 0.000000 4 H 2.513695 3.695870 1.080920 0.000000 5 C 3.009864 2.297399 1.383874 2.210649 0.000000 6 H 3.695905 2.513722 2.210621 2.687035 1.080923 7 H 3.813132 1.088260 3.749038 4.479883 2.699977 8 H 1.088260 3.813125 2.700118 2.633073 3.749114 9 C 2.558750 1.514356 3.200466 3.445918 2.843875 10 H 3.323748 2.155151 3.334297 3.429750 2.806010 11 H 3.278965 2.127557 4.277620 4.494599 3.891518 12 C 1.514351 2.558760 2.843866 2.772965 3.200299 13 H 2.155134 3.323564 2.805725 2.337422 3.333794 14 H 2.127583 3.279195 3.891512 3.751841 4.277514 15 C 1.383086 2.401397 2.829473 3.462099 3.155655 16 H 2.145018 3.377043 3.427052 4.078642 3.897595 17 C 2.401410 1.383092 3.155601 3.971977 2.829445 18 H 3.377050 2.145033 3.897479 4.829771 3.427019 19 O 2.930734 3.852136 1.392837 2.111461 2.259757 20 O 3.852353 2.930568 2.259765 3.256790 1.392863 21 C 3.934963 3.934739 2.245605 3.163616 2.245619 22 H 4.300762 4.300501 3.090213 4.048331 3.090217 23 H 4.848177 4.847991 2.866132 3.567397 2.866173 6 7 8 9 10 6 H 0.000000 7 H 2.633154 0.000000 8 H 4.479881 4.888679 0.000000 9 C 2.773045 2.218279 3.540199 0.000000 10 H 2.337722 2.504601 4.210721 1.097490 0.000000 11 H 3.752036 2.584285 4.221167 1.097819 1.745328 12 C 3.445694 3.540194 2.218277 1.557114 2.203046 13 H 3.429123 4.210506 2.504649 2.203052 2.343398 14 H 4.494392 4.221376 2.584230 2.180298 2.895842 15 C 3.972067 3.384040 2.134382 2.921567 3.843962 16 H 4.829911 4.267514 2.457125 4.007300 4.921919 17 C 3.462210 2.134381 3.384048 2.517760 3.386761 18 H 4.078788 2.457142 4.267509 3.490125 4.288261 19 O 3.256760 4.538593 3.068352 4.374566 4.644724 20 O 2.111470 3.068098 4.538842 3.946352 4.026218 21 C 3.163605 4.310876 4.311177 4.822240 5.006449 22 H 4.048327 4.650043 4.650414 5.375764 5.721474 23 H 3.567398 5.127664 5.127908 5.639863 5.656424 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.896046 1.097493 0.000000 14 H 2.278887 1.097819 1.745317 0.000000 15 C 3.496591 2.517801 3.386712 3.002243 0.000000 16 H 4.537481 3.490158 4.288220 3.862178 1.086323 17 C 3.001983 2.921633 3.843866 3.496941 1.410641 18 H 3.861931 4.007368 4.921802 4.537873 2.166329 19 O 5.402969 3.946358 4.026017 4.896775 3.067999 20 O 4.896710 4.374515 4.644329 5.403044 3.555440 21 C 5.823966 4.822230 5.006150 5.824067 3.694900 22 H 6.288892 5.375801 5.721254 6.289100 3.742553 23 H 6.680070 5.639815 5.656061 6.680092 4.757634 16 17 18 19 20 16 H 0.000000 17 C 2.166327 0.000000 18 H 2.490274 1.086322 0.000000 19 O 3.225316 3.555233 4.012407 0.000000 20 O 4.012727 3.068020 3.225301 2.288134 0.000000 21 C 3.833435 3.694776 3.833203 1.420883 1.420874 22 H 3.611880 3.742395 3.611569 2.063569 2.063569 23 H 4.891418 4.757536 4.891227 2.075768 2.075770 21 22 23 21 C 0.000000 22 H 1.093819 0.000000 23 H 1.104764 1.806291 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101542 1.365993 0.285966 2 6 0 -1.101303 -1.365960 0.286140 3 6 0 0.754309 0.691938 -0.888850 4 1 0 0.446390 1.343531 -1.694455 5 6 0 0.754283 -0.691936 -0.888822 6 1 0 0.446423 -1.343504 -1.694475 7 1 0 -0.962883 -2.444319 0.238285 8 1 0 -0.963238 2.444360 0.237952 9 6 0 -2.082430 -0.778684 -0.706720 10 1 0 -1.884932 -1.171983 -1.712103 11 1 0 -3.085982 -1.139519 -0.446167 12 6 0 -2.082417 0.778431 -0.706967 13 1 0 -1.884617 1.171415 -1.712417 14 1 0 -3.086043 1.139368 -0.446841 15 6 0 -0.813527 0.705433 1.466490 16 1 0 -0.372939 1.245347 2.299839 17 6 0 -0.813398 -0.705208 1.466589 18 1 0 -0.372690 -1.244927 2.300002 19 8 0 1.797267 1.144071 -0.083984 20 8 0 1.797315 -1.144063 -0.084003 21 6 0 2.587885 0.000012 0.207498 22 1 0 2.856570 0.000015 1.267804 23 1 0 3.496124 0.000044 -0.421474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547109 0.9995191 0.9277779 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14442 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21186 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37445 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73181 0.73724 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03542 1.05393 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26857 Alpha virt. eigenvalues -- 1.29163 1.29974 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46726 1.52502 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63177 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89308 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94404 1.94934 1.96434 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04418 2.04461 Alpha virt. eigenvalues -- 2.05551 2.08377 2.10160 2.14052 2.17035 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33736 2.36658 2.37549 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48475 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55442 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74493 2.76871 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78803 2.85034 2.86851 2.89115 2.92682 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05993 3.08745 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64620 3.76095 4.06088 4.19340 Alpha virt. eigenvalues -- 4.25305 4.38481 4.40767 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967473 -0.024130 0.111967 -0.024670 -0.006193 0.001523 2 C -0.024130 4.967502 -0.006193 0.001523 0.111981 -0.024672 3 C 0.111967 -0.006193 4.863859 0.375795 0.509245 -0.044832 4 H -0.024670 0.001523 0.375795 0.596141 -0.044835 -0.000350 5 C -0.006193 0.111981 0.509245 -0.044835 4.863881 0.375792 6 H 0.001523 -0.024672 -0.044832 -0.000350 0.375792 0.596150 7 H 0.000183 0.372389 0.001023 -0.000047 -0.008896 -0.000276 8 H 0.372388 0.000183 -0.008893 -0.000276 0.001023 -0.000047 9 C -0.037164 0.370071 -0.008331 0.000207 -0.016314 -0.002765 10 H 0.001761 -0.037314 0.000505 -0.000488 -0.005763 0.007393 11 H 0.002361 -0.035076 0.000406 0.000013 0.002053 -0.000262 12 C 0.370089 -0.037159 -0.016301 -0.002769 -0.008328 0.000206 13 H -0.037321 0.001758 -0.005768 0.007397 0.000505 -0.000489 14 H -0.035073 0.002365 0.002052 -0.000262 0.000407 0.000013 15 C 0.559898 -0.045033 -0.014377 -0.000235 -0.027196 0.001154 16 H -0.047153 0.005745 -0.000075 -0.000106 0.000268 0.000012 17 C -0.045033 0.559872 -0.027205 0.001155 -0.014386 -0.000234 18 H 0.005745 -0.047153 0.000268 0.000012 -0.000075 -0.000106 19 O -0.020546 -0.000027 0.229505 -0.033541 -0.041712 0.002105 20 O -0.000026 -0.020552 -0.041710 0.002105 0.229501 -0.033543 21 C 0.001016 0.001017 -0.060595 0.005298 -0.060598 0.005298 22 H 0.000222 0.000222 0.004915 -0.000319 0.004914 -0.000319 23 H -0.000104 -0.000104 0.004741 0.000718 0.004742 0.000718 7 8 9 10 11 12 1 C 0.000183 0.372388 -0.037164 0.001761 0.002361 0.370089 2 C 0.372389 0.000183 0.370071 -0.037314 -0.035076 -0.037159 3 C 0.001023 -0.008893 -0.008331 0.000505 0.000406 -0.016301 4 H -0.000047 -0.000276 0.000207 -0.000488 0.000013 -0.002769 5 C -0.008896 0.001023 -0.016314 -0.005763 0.002053 -0.008328 6 H -0.000276 -0.000047 -0.002765 0.007393 -0.000262 0.000206 7 H 0.641148 -0.000004 -0.051643 -0.001713 -0.000862 0.005274 8 H -0.000004 0.641150 0.005274 -0.000169 -0.000116 -0.051645 9 C -0.051643 0.005274 4.967741 0.365186 0.378316 0.332936 10 H -0.001713 -0.000169 0.365186 0.660562 -0.043607 -0.029229 11 H -0.000862 -0.000116 0.378316 -0.043607 0.635974 -0.035255 12 C 0.005274 -0.051645 0.332936 -0.029229 -0.035255 4.967728 13 H -0.000169 -0.001710 -0.029228 -0.012932 0.004890 0.365181 14 H -0.000116 -0.000864 -0.035255 0.004888 -0.012370 0.378316 15 C 0.007073 -0.037073 -0.028525 0.000902 0.001869 -0.029269 16 H -0.000153 -0.008520 -0.000059 0.000016 -0.000002 0.005447 17 C -0.037075 0.007073 -0.029267 0.003702 -0.005956 -0.028529 18 H -0.008519 -0.000153 0.005447 -0.000195 -0.000057 -0.000059 19 O -0.000014 0.000674 0.000182 -0.000005 -0.000001 0.000339 20 O 0.000674 -0.000014 0.000340 0.000146 -0.000026 0.000181 21 C -0.000071 -0.000071 0.000009 -0.000011 0.000000 0.000009 22 H 0.000004 0.000004 -0.000003 -0.000001 0.000000 -0.000003 23 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 13 14 15 16 17 18 1 C -0.037321 -0.035073 0.559898 -0.047153 -0.045033 0.005745 2 C 0.001758 0.002365 -0.045033 0.005745 0.559872 -0.047153 3 C -0.005768 0.002052 -0.014377 -0.000075 -0.027205 0.000268 4 H 0.007397 -0.000262 -0.000235 -0.000106 0.001155 0.000012 5 C 0.000505 0.000407 -0.027196 0.000268 -0.014386 -0.000075 6 H -0.000489 0.000013 0.001154 0.000012 -0.000234 -0.000106 7 H -0.000169 -0.000116 0.007073 -0.000153 -0.037075 -0.008519 8 H -0.001710 -0.000864 -0.037073 -0.008520 0.007073 -0.000153 9 C -0.029228 -0.035255 -0.028525 -0.000059 -0.029267 0.005447 10 H -0.012932 0.004888 0.000902 0.000016 0.003702 -0.000195 11 H 0.004890 -0.012370 0.001869 -0.000002 -0.005956 -0.000057 12 C 0.365181 0.378316 -0.029269 0.005447 -0.028529 -0.000059 13 H 0.660581 -0.043611 0.003700 -0.000195 0.000902 0.000016 14 H -0.043611 0.635979 -0.005951 -0.000057 0.001867 -0.000001 15 C 0.003700 -0.005951 4.818116 0.376924 0.515916 -0.048274 16 H -0.000195 -0.000057 0.376924 0.643524 -0.048276 -0.007616 17 C 0.000902 0.001867 0.515916 -0.048276 4.818179 0.376925 18 H 0.000016 -0.000001 -0.048274 -0.007616 0.376925 0.643521 19 O 0.000147 -0.000026 0.001434 0.000500 0.002492 -0.000014 20 O -0.000005 -0.000001 0.002489 -0.000014 0.001433 0.000500 21 C -0.000011 0.000000 0.002102 0.000110 0.002104 0.000110 22 H -0.000001 0.000000 -0.000030 0.000092 -0.000030 0.000092 23 H 0.000001 0.000000 0.000171 0.000002 0.000171 0.000002 19 20 21 22 23 1 C -0.020546 -0.000026 0.001016 0.000222 -0.000104 2 C -0.000027 -0.020552 0.001017 0.000222 -0.000104 3 C 0.229505 -0.041710 -0.060595 0.004915 0.004741 4 H -0.033541 0.002105 0.005298 -0.000319 0.000718 5 C -0.041712 0.229501 -0.060598 0.004914 0.004742 6 H 0.002105 -0.033543 0.005298 -0.000319 0.000718 7 H -0.000014 0.000674 -0.000071 0.000004 0.000000 8 H 0.000674 -0.000014 -0.000071 0.000004 0.000000 9 C 0.000182 0.000340 0.000009 -0.000003 0.000003 10 H -0.000005 0.000146 -0.000011 -0.000001 0.000001 11 H -0.000001 -0.000026 0.000000 0.000000 0.000000 12 C 0.000339 0.000181 0.000009 -0.000003 0.000003 13 H 0.000147 -0.000005 -0.000011 -0.000001 0.000001 14 H -0.000026 -0.000001 0.000000 0.000000 0.000000 15 C 0.001434 0.002489 0.002102 -0.000030 0.000171 16 H 0.000500 -0.000014 0.000110 0.000092 0.000002 17 C 0.002492 0.001433 0.002104 -0.000030 0.000171 18 H -0.000014 0.000500 0.000110 0.000092 0.000002 19 O 8.217350 -0.045902 0.265487 -0.033606 -0.049998 20 O -0.045902 8.217370 0.265493 -0.033608 -0.050000 21 C 0.265487 0.265493 4.533645 0.379871 0.354449 22 H -0.033606 -0.033608 0.379871 0.635425 -0.069603 23 H -0.049998 -0.050000 0.354449 -0.069603 0.717106 Mulliken charges: 1 1 C -0.117214 2 C -0.117215 3 C 0.129998 4 H 0.117533 5 C 0.129983 6 H 0.117529 7 H 0.081789 8 H 0.081785 9 C -0.187159 10 H 0.086365 11 H 0.107704 12 C -0.187164 13 H 0.086361 14 H 0.107698 15 C -0.055786 16 H 0.079584 17 C -0.055799 18 H 0.079584 19 O -0.494823 20 O -0.494833 21 C 0.305338 22 H 0.111762 23 H 0.086982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035429 2 C -0.035426 3 C 0.247531 5 C 0.247513 9 C 0.006909 12 C 0.006895 15 C 0.023798 17 C 0.023785 19 O -0.494823 20 O -0.494833 21 C 0.504081 Electronic spatial extent (au): = 1484.5288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= 0.0001 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4511 YY= -66.3477 ZZ= -62.1797 XY= 0.0002 XZ= 2.8320 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= 0.0002 XZ= 2.8320 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8758 YYY= 0.0006 ZZZ= -0.9541 XYY= -4.1261 XXY= 0.0006 XXZ= 0.4497 XZZ= 10.9229 YZZ= 0.0004 YYZ= -2.7882 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8455 YYYY= -453.9200 ZZZZ= -375.3062 XXXY= 0.0026 XXXZ= 18.8839 YYYX= -0.0010 YYYZ= 0.0000 ZZZX= 10.4145 ZZZY= 0.0024 XXYY= -281.2533 XXZZ= -254.8942 YYZZ= -134.6238 XXYZ= -0.0017 YYXZ= 1.2664 ZZXY= 0.0000 N-N= 6.492870828241D+02 E-N=-2.463730763785D+03 KE= 4.958946755316D+02 1\1\GINC-CX1-28-1-2\FTS\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\20-Mar-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivi ty integral=grid=ultrafine\\Title Card Required\\0,1\C,-1.1845453539,0 .718265674,0.0655568608\C,-1.184703457,3.4502179585,0.0650138441\C,-3. 0065448191,1.3920589481,-1.161246253\H,-2.6760755551,0.7402475006,-1.9 576878453\C,-3.006476308,2.7759324499,-1.1615769\H,-2.6760236654,3.427 2825334,-1.9584077923\H,-1.3216866215,4.5285682892,0.0129982822\H,-1.3 21475084,-0.3601108287,0.0139467656\C,-0.1760160694,2.8626595646,-0.89 96619565\H,-0.3451027716,3.255701327,-1.9103116199\H,0.8198096318,3.22 35384974,-0.6110367171\C,-0.1760712353,1.3055452629,-0.8995040511\H,-0 .3454816051,0.9123036009,-1.9100247329\H,0.8198180511,0.9446519047,-0. 6111164383\C,-1.5056791779,1.3791404929,1.2373270142\H,-1.9695847604,0 .8394544079,2.0580750018\C,-1.5057673834,2.7897814024,1.2370563493\H,- 1.9697602176,3.3297278862,2.0575831898\O,-4.0717754587,0.940160716,-0. 3859612071\O,-4.0717510501,3.2282943633,-0.3865762063\C,-4.8702549379, 2.0843145059,-0.1171635893\H,-5.1687014722,2.0845942662,0.9351529671\H ,-5.7604162492,2.0841401869,-0.771469966\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-500.5083839\RMSD=4.347e-09\RMSF=2.619e-06\Dipole=0.0648806, -0.0001437,-0.4241855\Quadrupole=0.5221095,-1.750787,1.2286775,-0.0004 42,-2.1287699,0.0008766\PG=C01 [X(C9H12O2)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 1 hours 44 minutes 11.3 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Mon Mar 20 15:24:43 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=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,-1.1845453539,0.718265674,0.0655568608 C,0,-1.184703457,3.4502179585,0.0650138441 C,0,-3.0065448191,1.3920589481,-1.161246253 H,0,-2.6760755551,0.7402475006,-1.9576878453 C,0,-3.006476308,2.7759324499,-1.1615769 H,0,-2.6760236654,3.4272825334,-1.9584077923 H,0,-1.3216866215,4.5285682892,0.0129982822 H,0,-1.321475084,-0.3601108287,0.0139467656 C,0,-0.1760160694,2.8626595646,-0.8996619565 H,0,-0.3451027716,3.255701327,-1.9103116199 H,0,0.8198096318,3.2235384974,-0.6110367171 C,0,-0.1760712353,1.3055452629,-0.8995040511 H,0,-0.3454816051,0.9123036009,-1.9100247329 H,0,0.8198180511,0.9446519047,-0.6111164383 C,0,-1.5056791779,1.3791404929,1.2373270142 H,0,-1.9695847604,0.8394544079,2.0580750018 C,0,-1.5057673834,2.7897814024,1.2370563493 H,0,-1.9697602176,3.3297278862,2.0575831898 O,0,-4.0717754587,0.940160716,-0.3859612071 O,0,-4.0717510501,3.2282943633,-0.3865762063 C,0,-4.8702549379,2.0843145059,-0.1171635893 H,0,-5.1687014722,2.0845942662,0.9351529671 H,0,-5.7604162492,2.0841401869,-0.771469966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5144 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3831 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.2974 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0809 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3839 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.3928 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0809 calculate D2E/DX2 analytically ! ! R13 R(5,20) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0975 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5571 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0975 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0978 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4106 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0863 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4209 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4209 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0938 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1048 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 99.5262 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 94.2492 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 97.3611 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.9672 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 118.9765 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 120.6124 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 99.5259 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 94.2554 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 97.3662 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.967 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 118.976 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 120.6084 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 88.5181 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.0589 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 102.3645 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 127.0725 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 116.635 calculate D2E/DX2 analytically ! ! A18 A(5,3,19) 108.9423 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.0623 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 88.5274 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 102.3618 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 127.0691 calculate D2E/DX2 analytically ! ! A23 A(3,5,20) 108.9414 calculate D2E/DX2 analytically ! ! A24 A(6,5,20) 116.6334 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 110.1844 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 108.0099 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.8241 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.3154 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.9907 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.1916 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 112.8237 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 110.1832 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 108.0122 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.991 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 109.1918 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.3143 calculate D2E/DX2 analytically ! ! A37 A(1,15,16) 120.1234 calculate D2E/DX2 analytically ! ! A38 A(1,15,17) 118.5339 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 119.7964 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.5324 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.1243 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 119.7966 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 105.8921 calculate D2E/DX2 analytically ! ! A44 A(5,20,21) 105.8922 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2558 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.605 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.9152 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.6057 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.9161 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.4836 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -53.2603 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.2159 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,19) 63.7038 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 63.9766 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -64.5472 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,19) -179.0592 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -174.3906 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 57.0856 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,19) -57.4265 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 69.4911 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -55.1741 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -169.7199 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 172.2457 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 47.5805 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -66.9653 calculate D2E/DX2 analytically ! ! D16 D(15,1,12,9) -31.6509 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -156.3161 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 89.1381 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 99.8107 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -65.9833 calculate D2E/DX2 analytically ! ! D21 D(8,1,15,16) -5.3955 calculate D2E/DX2 analytically ! ! D22 D(8,1,15,17) -171.1895 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,16) -160.794 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,17) 33.412 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.2054 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 53.2702 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,20) -63.6942 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 64.5565 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -63.9679 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,20) 179.0677 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) -57.0742 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) 174.4013 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,20) 57.4369 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 55.19 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 169.7365 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -69.476 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -47.5674 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 66.9791 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -172.2334 calculate D2E/DX2 analytically ! ! D40 D(17,2,9,10) 156.3411 calculate D2E/DX2 analytically ! ! D41 D(17,2,9,11) -89.1124 calculate D2E/DX2 analytically ! ! D42 D(17,2,9,12) 31.6751 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,15) 65.9857 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,18) -99.8071 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,15) 171.1944 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,18) 5.4016 calculate D2E/DX2 analytically ! ! D47 D(9,2,17,15) -33.4193 calculate D2E/DX2 analytically ! ! D48 D(9,2,17,18) 160.7879 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) -0.0066 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 101.4233 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,20) -110.0109 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -101.423 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.007 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,20) 148.5727 calculate D2E/DX2 analytically ! ! D55 D(19,3,5,2) 109.9996 calculate D2E/DX2 analytically ! ! D56 D(19,3,5,6) -148.5704 calculate D2E/DX2 analytically ! ! D57 D(19,3,5,20) -0.0047 calculate D2E/DX2 analytically ! ! D58 D(1,3,19,21) 123.7651 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) -141.6277 calculate D2E/DX2 analytically ! ! D60 D(5,3,19,21) 10.6393 calculate D2E/DX2 analytically ! ! D61 D(2,5,20,21) -123.7599 calculate D2E/DX2 analytically ! ! D62 D(3,5,20,21) -10.632 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,21) 141.6241 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) -0.0151 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 124.2077 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -120.1288 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -124.2396 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0168 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 115.6468 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 120.0958 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -115.6814 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.0179 calculate D2E/DX2 analytically ! ! D73 D(1,15,17,2) -0.0003 calculate D2E/DX2 analytically ! ! D74 D(1,15,17,18) 165.8402 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -165.842 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0015 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) -17.1212 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) -136.0433 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) 102.3459 calculate D2E/DX2 analytically ! ! D80 D(5,20,21,19) 17.1183 calculate D2E/DX2 analytically ! ! D81 D(5,20,21,22) 136.04 calculate D2E/DX2 analytically ! ! D82 D(5,20,21,23) -102.3482 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184545 0.718266 0.065557 2 6 0 -1.184703 3.450218 0.065014 3 6 0 -3.006545 1.392059 -1.161246 4 1 0 -2.676076 0.740248 -1.957688 5 6 0 -3.006476 2.775932 -1.161577 6 1 0 -2.676024 3.427283 -1.958408 7 1 0 -1.321687 4.528568 0.012998 8 1 0 -1.321475 -0.360111 0.013947 9 6 0 -0.176016 2.862660 -0.899662 10 1 0 -0.345103 3.255701 -1.910312 11 1 0 0.819810 3.223538 -0.611037 12 6 0 -0.176071 1.305545 -0.899504 13 1 0 -0.345482 0.912304 -1.910025 14 1 0 0.819818 0.944652 -0.611116 15 6 0 -1.505679 1.379140 1.237327 16 1 0 -1.969585 0.839454 2.058075 17 6 0 -1.505767 2.789781 1.237056 18 1 0 -1.969760 3.329728 2.057583 19 8 0 -4.071775 0.940161 -0.385961 20 8 0 -4.071751 3.228294 -0.386576 21 6 0 -4.870255 2.084315 -0.117164 22 1 0 -5.168701 2.084594 0.935153 23 1 0 -5.760416 2.084140 -0.771470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731952 0.000000 3 C 2.297548 3.009790 0.000000 4 H 2.513695 3.695870 1.080920 0.000000 5 C 3.009864 2.297399 1.383874 2.210649 0.000000 6 H 3.695905 2.513722 2.210621 2.687035 1.080923 7 H 3.813132 1.088260 3.749038 4.479883 2.699977 8 H 1.088260 3.813125 2.700118 2.633073 3.749114 9 C 2.558750 1.514356 3.200466 3.445918 2.843875 10 H 3.323748 2.155151 3.334297 3.429750 2.806010 11 H 3.278965 2.127557 4.277620 4.494599 3.891518 12 C 1.514351 2.558760 2.843866 2.772965 3.200299 13 H 2.155134 3.323564 2.805725 2.337422 3.333794 14 H 2.127583 3.279195 3.891512 3.751841 4.277514 15 C 1.383086 2.401397 2.829473 3.462099 3.155655 16 H 2.145018 3.377043 3.427052 4.078642 3.897595 17 C 2.401410 1.383092 3.155601 3.971977 2.829445 18 H 3.377050 2.145033 3.897479 4.829771 3.427019 19 O 2.930734 3.852136 1.392837 2.111461 2.259757 20 O 3.852353 2.930568 2.259765 3.256790 1.392863 21 C 3.934963 3.934739 2.245605 3.163616 2.245619 22 H 4.300762 4.300501 3.090213 4.048331 3.090217 23 H 4.848177 4.847991 2.866132 3.567397 2.866173 6 7 8 9 10 6 H 0.000000 7 H 2.633154 0.000000 8 H 4.479881 4.888679 0.000000 9 C 2.773045 2.218279 3.540199 0.000000 10 H 2.337722 2.504601 4.210721 1.097490 0.000000 11 H 3.752036 2.584285 4.221167 1.097819 1.745328 12 C 3.445694 3.540194 2.218277 1.557114 2.203046 13 H 3.429123 4.210506 2.504649 2.203052 2.343398 14 H 4.494392 4.221376 2.584230 2.180298 2.895842 15 C 3.972067 3.384040 2.134382 2.921567 3.843962 16 H 4.829911 4.267514 2.457125 4.007300 4.921919 17 C 3.462210 2.134381 3.384048 2.517760 3.386761 18 H 4.078788 2.457142 4.267509 3.490125 4.288261 19 O 3.256760 4.538593 3.068352 4.374566 4.644724 20 O 2.111470 3.068098 4.538842 3.946352 4.026218 21 C 3.163605 4.310876 4.311177 4.822240 5.006449 22 H 4.048327 4.650043 4.650414 5.375764 5.721474 23 H 3.567398 5.127664 5.127908 5.639863 5.656424 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.896046 1.097493 0.000000 14 H 2.278887 1.097819 1.745317 0.000000 15 C 3.496591 2.517801 3.386712 3.002243 0.000000 16 H 4.537481 3.490158 4.288220 3.862178 1.086323 17 C 3.001983 2.921633 3.843866 3.496941 1.410641 18 H 3.861931 4.007368 4.921802 4.537873 2.166329 19 O 5.402969 3.946358 4.026017 4.896775 3.067999 20 O 4.896710 4.374515 4.644329 5.403044 3.555440 21 C 5.823966 4.822230 5.006150 5.824067 3.694900 22 H 6.288892 5.375801 5.721254 6.289100 3.742553 23 H 6.680070 5.639815 5.656061 6.680092 4.757634 16 17 18 19 20 16 H 0.000000 17 C 2.166327 0.000000 18 H 2.490274 1.086322 0.000000 19 O 3.225316 3.555233 4.012407 0.000000 20 O 4.012727 3.068020 3.225301 2.288134 0.000000 21 C 3.833435 3.694776 3.833203 1.420883 1.420874 22 H 3.611880 3.742395 3.611569 2.063569 2.063569 23 H 4.891418 4.757536 4.891227 2.075768 2.075770 21 22 23 21 C 0.000000 22 H 1.093819 0.000000 23 H 1.104764 1.806291 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101542 1.365993 0.285966 2 6 0 -1.101303 -1.365960 0.286140 3 6 0 0.754309 0.691938 -0.888850 4 1 0 0.446390 1.343531 -1.694455 5 6 0 0.754283 -0.691936 -0.888822 6 1 0 0.446423 -1.343504 -1.694475 7 1 0 -0.962883 -2.444319 0.238285 8 1 0 -0.963238 2.444360 0.237952 9 6 0 -2.082430 -0.778684 -0.706720 10 1 0 -1.884932 -1.171983 -1.712103 11 1 0 -3.085982 -1.139519 -0.446167 12 6 0 -2.082417 0.778431 -0.706967 13 1 0 -1.884617 1.171415 -1.712417 14 1 0 -3.086043 1.139368 -0.446841 15 6 0 -0.813527 0.705433 1.466490 16 1 0 -0.372939 1.245347 2.299839 17 6 0 -0.813398 -0.705208 1.466589 18 1 0 -0.372690 -1.244927 2.300002 19 8 0 1.797267 1.144071 -0.083984 20 8 0 1.797315 -1.144063 -0.084003 21 6 0 2.587885 0.000012 0.207498 22 1 0 2.856570 0.000015 1.267804 23 1 0 3.496124 0.000044 -0.421474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547109 0.9995191 0.9277779 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2870828241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "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=329172976. 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) = -500.508383901 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 9.06D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14442 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21186 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37445 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73181 0.73724 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03542 1.05393 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26857 Alpha virt. eigenvalues -- 1.29163 1.29974 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46726 1.52502 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63177 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89308 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94404 1.94934 1.96434 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04418 2.04461 Alpha virt. eigenvalues -- 2.05551 2.08377 2.10160 2.14052 2.17035 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33736 2.36658 2.37549 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48475 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55442 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74493 2.76871 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78803 2.85034 2.86851 2.89115 2.92682 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05993 3.08745 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64620 3.76095 4.06088 4.19340 Alpha virt. eigenvalues -- 4.25305 4.38481 4.40767 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967473 -0.024130 0.111967 -0.024670 -0.006193 0.001523 2 C -0.024130 4.967503 -0.006193 0.001523 0.111981 -0.024672 3 C 0.111967 -0.006193 4.863860 0.375795 0.509245 -0.044832 4 H -0.024670 0.001523 0.375795 0.596141 -0.044835 -0.000350 5 C -0.006193 0.111981 0.509245 -0.044835 4.863881 0.375792 6 H 0.001523 -0.024672 -0.044832 -0.000350 0.375792 0.596150 7 H 0.000183 0.372389 0.001023 -0.000047 -0.008896 -0.000276 8 H 0.372388 0.000183 -0.008893 -0.000276 0.001023 -0.000047 9 C -0.037164 0.370071 -0.008331 0.000207 -0.016314 -0.002765 10 H 0.001761 -0.037314 0.000505 -0.000488 -0.005763 0.007393 11 H 0.002361 -0.035076 0.000406 0.000013 0.002053 -0.000262 12 C 0.370089 -0.037159 -0.016301 -0.002769 -0.008328 0.000206 13 H -0.037321 0.001758 -0.005768 0.007397 0.000505 -0.000489 14 H -0.035073 0.002365 0.002052 -0.000262 0.000407 0.000013 15 C 0.559898 -0.045033 -0.014377 -0.000235 -0.027196 0.001154 16 H -0.047153 0.005745 -0.000075 -0.000106 0.000268 0.000012 17 C -0.045033 0.559872 -0.027205 0.001155 -0.014386 -0.000234 18 H 0.005745 -0.047153 0.000268 0.000012 -0.000075 -0.000106 19 O -0.020546 -0.000027 0.229505 -0.033541 -0.041712 0.002105 20 O -0.000026 -0.020552 -0.041710 0.002105 0.229501 -0.033543 21 C 0.001016 0.001017 -0.060595 0.005298 -0.060598 0.005298 22 H 0.000222 0.000222 0.004915 -0.000319 0.004914 -0.000319 23 H -0.000104 -0.000104 0.004741 0.000718 0.004742 0.000718 7 8 9 10 11 12 1 C 0.000183 0.372388 -0.037164 0.001761 0.002361 0.370089 2 C 0.372389 0.000183 0.370071 -0.037314 -0.035076 -0.037159 3 C 0.001023 -0.008893 -0.008331 0.000505 0.000406 -0.016301 4 H -0.000047 -0.000276 0.000207 -0.000488 0.000013 -0.002769 5 C -0.008896 0.001023 -0.016314 -0.005763 0.002053 -0.008328 6 H -0.000276 -0.000047 -0.002765 0.007393 -0.000262 0.000206 7 H 0.641148 -0.000004 -0.051643 -0.001713 -0.000862 0.005274 8 H -0.000004 0.641150 0.005274 -0.000169 -0.000116 -0.051645 9 C -0.051643 0.005274 4.967741 0.365186 0.378316 0.332936 10 H -0.001713 -0.000169 0.365186 0.660562 -0.043607 -0.029229 11 H -0.000862 -0.000116 0.378316 -0.043607 0.635974 -0.035255 12 C 0.005274 -0.051645 0.332936 -0.029229 -0.035255 4.967728 13 H -0.000169 -0.001710 -0.029228 -0.012932 0.004890 0.365181 14 H -0.000116 -0.000864 -0.035255 0.004888 -0.012370 0.378316 15 C 0.007073 -0.037073 -0.028525 0.000902 0.001869 -0.029269 16 H -0.000153 -0.008520 -0.000059 0.000016 -0.000002 0.005447 17 C -0.037075 0.007073 -0.029267 0.003702 -0.005956 -0.028529 18 H -0.008519 -0.000153 0.005447 -0.000195 -0.000057 -0.000059 19 O -0.000014 0.000674 0.000182 -0.000005 -0.000001 0.000339 20 O 0.000674 -0.000014 0.000340 0.000146 -0.000026 0.000181 21 C -0.000071 -0.000071 0.000009 -0.000011 0.000000 0.000009 22 H 0.000004 0.000004 -0.000003 -0.000001 0.000000 -0.000003 23 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 13 14 15 16 17 18 1 C -0.037321 -0.035073 0.559898 -0.047153 -0.045033 0.005745 2 C 0.001758 0.002365 -0.045033 0.005745 0.559872 -0.047153 3 C -0.005768 0.002052 -0.014377 -0.000075 -0.027205 0.000268 4 H 0.007397 -0.000262 -0.000235 -0.000106 0.001155 0.000012 5 C 0.000505 0.000407 -0.027196 0.000268 -0.014386 -0.000075 6 H -0.000489 0.000013 0.001154 0.000012 -0.000234 -0.000106 7 H -0.000169 -0.000116 0.007073 -0.000153 -0.037075 -0.008519 8 H -0.001710 -0.000864 -0.037073 -0.008520 0.007073 -0.000153 9 C -0.029228 -0.035255 -0.028525 -0.000059 -0.029267 0.005447 10 H -0.012932 0.004888 0.000902 0.000016 0.003702 -0.000195 11 H 0.004890 -0.012370 0.001869 -0.000002 -0.005956 -0.000057 12 C 0.365181 0.378316 -0.029269 0.005447 -0.028529 -0.000059 13 H 0.660581 -0.043611 0.003700 -0.000195 0.000902 0.000016 14 H -0.043611 0.635979 -0.005951 -0.000057 0.001867 -0.000001 15 C 0.003700 -0.005951 4.818116 0.376924 0.515916 -0.048274 16 H -0.000195 -0.000057 0.376924 0.643524 -0.048276 -0.007616 17 C 0.000902 0.001867 0.515916 -0.048276 4.818178 0.376925 18 H 0.000016 -0.000001 -0.048274 -0.007616 0.376925 0.643521 19 O 0.000147 -0.000026 0.001434 0.000500 0.002492 -0.000014 20 O -0.000005 -0.000001 0.002489 -0.000014 0.001433 0.000500 21 C -0.000011 0.000000 0.002102 0.000110 0.002104 0.000110 22 H -0.000001 0.000000 -0.000030 0.000092 -0.000030 0.000092 23 H 0.000001 0.000000 0.000171 0.000002 0.000171 0.000002 19 20 21 22 23 1 C -0.020546 -0.000026 0.001016 0.000222 -0.000104 2 C -0.000027 -0.020552 0.001017 0.000222 -0.000104 3 C 0.229505 -0.041710 -0.060595 0.004915 0.004741 4 H -0.033541 0.002105 0.005298 -0.000319 0.000718 5 C -0.041712 0.229501 -0.060598 0.004914 0.004742 6 H 0.002105 -0.033543 0.005298 -0.000319 0.000718 7 H -0.000014 0.000674 -0.000071 0.000004 0.000000 8 H 0.000674 -0.000014 -0.000071 0.000004 0.000000 9 C 0.000182 0.000340 0.000009 -0.000003 0.000003 10 H -0.000005 0.000146 -0.000011 -0.000001 0.000001 11 H -0.000001 -0.000026 0.000000 0.000000 0.000000 12 C 0.000339 0.000181 0.000009 -0.000003 0.000003 13 H 0.000147 -0.000005 -0.000011 -0.000001 0.000001 14 H -0.000026 -0.000001 0.000000 0.000000 0.000000 15 C 0.001434 0.002489 0.002102 -0.000030 0.000171 16 H 0.000500 -0.000014 0.000110 0.000092 0.000002 17 C 0.002492 0.001433 0.002104 -0.000030 0.000171 18 H -0.000014 0.000500 0.000110 0.000092 0.000002 19 O 8.217350 -0.045902 0.265487 -0.033606 -0.049998 20 O -0.045902 8.217370 0.265493 -0.033608 -0.050000 21 C 0.265487 0.265493 4.533645 0.379872 0.354449 22 H -0.033606 -0.033608 0.379872 0.635425 -0.069603 23 H -0.049998 -0.050000 0.354449 -0.069603 0.717106 Mulliken charges: 1 1 C -0.117215 2 C -0.117216 3 C 0.129997 4 H 0.117533 5 C 0.129984 6 H 0.117529 7 H 0.081789 8 H 0.081785 9 C -0.187160 10 H 0.086365 11 H 0.107704 12 C -0.187164 13 H 0.086361 14 H 0.107698 15 C -0.055785 16 H 0.079584 17 C -0.055798 18 H 0.079584 19 O -0.494823 20 O -0.494833 21 C 0.305338 22 H 0.111762 23 H 0.086982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035429 2 C -0.035427 3 C 0.247530 5 C 0.247513 9 C 0.006909 12 C 0.006895 15 C 0.023798 17 C 0.023786 19 O -0.494823 20 O -0.494833 21 C 0.504081 APT charges: 1 1 C 0.094558 2 C 0.094618 3 C 0.310200 4 H 0.011987 5 C 0.310175 6 H 0.011994 7 H -0.021798 8 H -0.021803 9 C 0.091081 10 H -0.044353 11 H -0.050453 12 C 0.091088 13 H -0.044357 14 H -0.050450 15 C -0.069983 16 H 0.009611 17 C -0.070074 18 H 0.009612 19 O -0.645932 20 O -0.645915 21 C 0.807138 22 H -0.050823 23 H -0.126121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072755 2 C 0.072820 3 C 0.322187 5 C 0.322169 9 C -0.003724 12 C -0.003719 15 C -0.060372 17 C -0.060462 19 O -0.645932 20 O -0.645915 21 C 0.630193 Electronic spatial extent (au): = 1484.5288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= 0.0001 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4511 YY= -66.3477 ZZ= -62.1797 XY= 0.0002 XZ= 2.8320 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= 0.0002 XZ= 2.8320 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8759 YYY= 0.0006 ZZZ= -0.9541 XYY= -4.1261 XXY= 0.0006 XXZ= 0.4497 XZZ= 10.9229 YZZ= 0.0004 YYZ= -2.7882 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8455 YYYY= -453.9200 ZZZZ= -375.3061 XXXY= 0.0026 XXXZ= 18.8839 YYYX= -0.0010 YYYZ= 0.0000 ZZZX= 10.4145 ZZZY= 0.0024 XXYY= -281.2533 XXZZ= -254.8942 YYZZ= -134.6238 XXYZ= -0.0017 YYXZ= 1.2664 ZZXY= 0.0000 N-N= 6.492870828241D+02 E-N=-2.463730766029D+03 KE= 4.958946761081D+02 Exact polarizability: 114.278 -0.001 96.972 -1.759 -0.001 95.988 Approx polarizability: 164.576 -0.002 178.094 -17.137 -0.004 168.039 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -522.9966 -5.8592 -4.5620 -4.4928 0.0006 0.0007 Low frequencies --- 0.0010 66.2091 109.5562 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1739975 6.5681903 5.5733652 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 -- -522.9966 66.1990 109.5555 Red. masses -- 7.0509 3.4199 2.2778 Frc consts -- 1.1363 0.0088 0.0161 IR Inten -- 0.5182 0.3245 1.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 2 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 3 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 4 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 5 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 6 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 7 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 8 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 14 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 15 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 16 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.10 0.00 -0.03 17 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 18 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.10 0.00 -0.03 19 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 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.56 0.00 0.35 23 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.13 0.00 0.62 4 5 6 A A A Frequencies -- 132.0073 162.5625 167.1039 Red. masses -- 4.3936 2.6095 4.6871 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0198 0.0411 1.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 2 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.08 5 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 6 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.08 7 1 -0.31 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 8 1 0.31 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 9 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.04 10 1 -0.22 -0.16 0.12 0.40 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.20 0.19 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 12 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 13 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 14 1 0.20 0.19 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 15 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 16 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 17 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 18 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 19 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 0.00 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 -0.07 23 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.24 7 8 9 A A A Frequencies -- 233.0310 265.3182 391.5439 Red. masses -- 4.1751 4.0960 3.2643 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0766 0.7661 3.5946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 3 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.10 0.00 0.17 4 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 5 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.10 0.00 0.17 6 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 7 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 8 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.18 0.01 -0.06 11 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.06 -0.02 -0.30 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.18 -0.01 -0.06 14 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.06 0.02 -0.30 15 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 16 1 -0.08 -0.03 0.06 0.01 0.01 0.09 0.33 0.02 -0.16 17 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 18 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 0.33 -0.02 -0.16 19 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 0.04 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.02 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.8765 548.8418 582.5841 Red. masses -- 3.2740 5.4730 3.7754 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8729 0.0042 1.3020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 -0.08 -0.06 -0.16 -0.07 0.03 0.03 2 6 0.09 0.02 -0.05 0.08 -0.06 0.16 0.07 0.03 -0.03 3 6 0.12 0.01 -0.10 -0.01 0.02 0.02 -0.20 -0.01 0.22 4 1 0.05 0.05 -0.03 0.00 0.04 0.03 -0.36 0.06 0.34 5 6 -0.12 0.01 0.10 0.01 0.02 -0.02 0.20 -0.01 -0.22 6 1 -0.05 0.05 0.03 0.00 0.04 -0.03 0.36 0.06 -0.34 7 1 -0.04 0.00 0.02 -0.09 -0.07 -0.10 0.04 0.03 0.02 8 1 0.04 0.00 -0.02 0.09 -0.07 0.10 -0.04 0.03 -0.02 9 6 0.01 -0.02 0.01 0.16 0.21 0.14 0.03 -0.01 0.00 10 1 -0.14 -0.05 -0.01 0.25 0.16 0.18 -0.10 -0.03 -0.01 11 1 0.07 -0.03 0.20 0.17 0.13 0.06 0.07 -0.02 0.16 12 6 -0.01 -0.02 -0.01 -0.16 0.21 -0.14 -0.03 -0.01 0.00 13 1 0.14 -0.05 0.01 -0.25 0.16 -0.18 0.10 -0.03 0.01 14 1 -0.07 -0.03 -0.20 -0.17 0.13 -0.06 -0.07 -0.02 -0.16 15 6 0.23 -0.03 -0.08 -0.07 -0.18 -0.20 0.12 0.03 -0.03 16 1 0.52 -0.08 -0.20 -0.04 -0.02 -0.32 0.27 0.01 -0.09 17 6 -0.23 -0.03 0.08 0.07 -0.18 0.20 -0.12 0.03 0.03 18 1 -0.52 -0.08 0.20 0.04 -0.02 0.32 -0.27 0.01 0.09 19 8 -0.03 0.01 0.05 0.02 0.01 0.00 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 -0.02 0.01 0.00 -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 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 23 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 596.8540 701.2125 744.3520 Red. masses -- 5.4456 1.1726 6.5395 Frc consts -- 1.1430 0.3397 2.1348 IR Inten -- 2.3499 18.3918 1.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 2 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 3 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 4 1 -0.21 -0.01 0.16 -0.26 0.07 0.21 -0.01 -0.27 -0.13 5 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 6 1 -0.21 0.01 0.16 -0.26 -0.07 0.21 -0.01 0.27 -0.13 7 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 8 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 9 6 0.13 -0.05 0.13 0.00 -0.01 0.00 0.00 0.01 -0.01 10 1 -0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.03 -0.01 11 1 0.09 0.10 0.21 0.00 0.00 0.01 0.01 0.03 0.06 12 6 0.13 0.05 0.13 0.00 0.01 0.00 0.00 -0.01 -0.01 13 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.03 -0.01 14 1 0.09 -0.10 0.21 0.00 0.00 0.01 0.01 -0.03 0.06 15 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 16 1 -0.03 -0.21 -0.08 0.37 -0.03 -0.18 -0.20 0.05 0.09 17 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 18 1 -0.03 0.21 -0.08 0.37 0.03 -0.18 -0.20 -0.05 0.09 19 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 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 777.7474 816.4997 817.5983 Red. masses -- 1.1463 1.5043 1.6579 Frc consts -- 0.4085 0.5909 0.6529 IR Inten -- 15.5555 26.7043 0.3264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.02 0.02 -0.02 -0.03 -0.06 0.01 2 6 -0.01 -0.04 0.01 -0.02 0.02 0.02 0.03 -0.06 -0.01 3 6 -0.01 0.02 0.00 0.11 -0.06 0.02 0.06 -0.06 0.02 4 1 0.37 -0.18 -0.33 -0.37 0.20 0.43 -0.13 0.04 0.19 5 6 -0.01 -0.02 0.00 -0.11 -0.06 -0.02 -0.06 -0.06 -0.02 6 1 0.37 0.18 -0.33 0.37 0.20 -0.43 0.13 0.04 -0.19 7 1 0.12 -0.02 -0.04 0.12 0.04 -0.07 -0.48 -0.14 0.29 8 1 0.12 0.02 -0.04 -0.12 0.04 0.07 0.48 -0.14 -0.29 9 6 -0.02 -0.02 0.03 -0.05 -0.01 -0.01 0.04 0.02 -0.01 10 1 0.20 0.11 0.02 0.09 0.02 0.01 -0.08 0.03 -0.04 11 1 -0.05 -0.11 -0.20 -0.10 0.01 -0.15 0.08 0.02 0.11 12 6 -0.02 0.02 0.03 0.05 -0.01 0.01 -0.04 0.02 0.01 13 1 0.20 -0.11 0.02 -0.09 0.01 -0.01 0.08 0.03 0.04 14 1 -0.05 0.11 -0.21 0.10 0.01 0.15 -0.08 0.02 -0.11 15 6 -0.04 0.00 0.02 0.01 -0.01 -0.05 -0.07 0.04 0.07 16 1 0.28 -0.08 -0.09 -0.20 0.05 0.02 0.22 0.01 -0.06 17 6 -0.04 0.00 0.02 -0.01 -0.01 0.05 0.07 0.04 -0.07 18 1 0.28 0.08 -0.09 0.20 0.05 -0.02 -0.22 0.01 0.06 19 8 0.00 0.01 0.00 -0.02 0.01 -0.01 0.03 0.04 0.02 20 8 0.00 -0.01 0.00 0.02 0.01 0.01 -0.03 0.04 -0.02 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 23 1 0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 833.5488 845.7668 866.0662 Red. masses -- 1.7083 1.8830 3.8552 Frc consts -- 0.6993 0.7936 1.7037 IR Inten -- 1.0429 1.4232 11.2102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.05 -0.07 -0.08 -0.02 0.01 -0.03 0.00 2 6 0.00 0.06 -0.05 -0.07 0.08 -0.02 -0.01 -0.03 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 4 1 -0.13 0.07 0.12 0.17 -0.10 -0.16 -0.31 0.38 0.15 5 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 6 1 -0.13 -0.08 0.12 0.17 0.10 -0.16 0.31 0.38 -0.15 7 1 -0.12 0.05 -0.11 -0.26 0.06 -0.03 -0.22 -0.06 0.12 8 1 -0.12 -0.05 -0.11 -0.26 -0.06 -0.03 0.22 -0.06 -0.12 9 6 0.00 0.10 0.12 0.12 0.10 0.04 0.01 0.01 -0.01 10 1 0.34 0.40 0.06 -0.14 -0.10 0.07 -0.03 0.00 -0.01 11 1 0.02 -0.22 -0.24 0.11 0.30 0.28 0.03 0.01 0.05 12 6 0.00 -0.10 0.12 0.12 -0.10 0.04 -0.01 0.00 0.01 13 1 0.34 -0.40 0.06 -0.14 0.10 0.07 0.03 0.00 0.01 14 1 0.02 0.22 -0.24 0.11 -0.30 0.28 -0.03 0.01 -0.05 15 6 -0.01 0.00 -0.06 -0.05 -0.01 -0.02 -0.04 0.01 0.03 16 1 -0.13 0.02 -0.01 0.26 0.02 -0.20 0.15 -0.01 -0.05 17 6 -0.01 0.00 -0.06 -0.05 0.01 -0.02 0.04 0.01 -0.03 18 1 -0.13 -0.02 -0.01 0.26 -0.02 -0.20 -0.15 -0.01 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.10 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.10 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 923.1186 959.7872 960.8216 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7702 0.1630 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.03 -0.07 0.00 0.01 -0.01 -0.10 0.00 2 6 -0.08 0.13 -0.03 -0.07 0.00 0.01 0.01 -0.10 0.00 3 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 4 1 -0.05 0.03 0.07 0.08 -0.16 -0.12 -0.04 0.01 0.00 5 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 6 1 0.05 0.03 -0.07 0.08 0.16 -0.12 0.04 0.01 0.00 7 1 -0.25 0.12 -0.08 0.40 0.08 -0.36 -0.03 -0.11 0.10 8 1 0.25 0.12 0.08 0.40 -0.08 -0.35 0.03 -0.11 -0.10 9 6 0.10 -0.04 0.10 0.02 0.03 0.01 0.07 0.04 0.01 10 1 0.22 -0.25 0.21 -0.01 -0.02 0.03 -0.09 0.05 -0.02 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.09 0.07 0.12 12 6 -0.10 -0.04 -0.10 0.02 -0.04 0.01 -0.07 0.04 -0.01 13 1 -0.22 -0.25 -0.21 -0.01 0.02 0.03 0.09 0.05 0.02 14 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.09 0.07 -0.12 15 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.13 0.04 0.03 16 1 -0.09 -0.23 0.24 -0.31 0.09 0.13 -0.53 0.12 0.32 17 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 18 1 0.09 -0.23 -0.24 -0.32 -0.09 0.14 0.53 0.12 -0.32 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 970.1198 1007.0418 1015.1316 Red. masses -- 3.5650 1.7362 5.8040 Frc consts -- 1.9768 1.0374 3.5239 IR Inten -- 62.0085 6.5495 2.2734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 2 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 3 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 4 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 5 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 6 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 7 1 -0.07 0.03 0.00 -0.50 -0.01 0.25 -0.12 -0.05 -0.04 8 1 0.07 0.03 0.00 0.50 -0.01 -0.25 -0.12 0.05 -0.04 9 6 -0.03 -0.01 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.02 10 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 11 1 -0.02 -0.03 -0.02 -0.05 -0.04 -0.05 0.01 -0.04 0.02 12 6 0.03 -0.01 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 13 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 14 1 0.02 -0.03 0.02 0.05 -0.04 0.05 0.01 0.04 0.02 15 6 -0.02 -0.02 -0.02 0.00 -0.05 -0.10 -0.01 0.04 0.03 16 1 -0.02 -0.02 -0.02 -0.34 0.04 0.02 0.09 0.05 -0.02 17 6 0.02 -0.02 0.02 0.00 -0.05 0.10 -0.01 -0.04 0.03 18 1 0.02 -0.02 0.02 0.34 0.04 -0.02 0.09 -0.05 -0.02 19 8 -0.06 0.17 0.02 0.00 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 0.00 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.02 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.51 0.00 0.00 0.05 0.00 -0.31 0.00 -0.16 23 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.21 28 29 30 A A A Frequencies -- 1022.4351 1044.4240 1068.8900 Red. masses -- 2.8215 2.0374 1.8666 Frc consts -- 1.7378 1.3094 1.2565 IR Inten -- 4.5585 5.0426 80.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 -0.04 0.00 0.01 2 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 -0.04 0.00 0.01 3 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.05 0.10 -0.04 4 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 5 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.05 -0.10 -0.04 6 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 7 1 -0.19 -0.16 -0.33 -0.12 -0.08 0.08 0.14 0.02 -0.06 8 1 -0.19 0.16 -0.33 0.12 -0.08 -0.08 0.14 -0.02 -0.06 9 6 -0.03 0.15 -0.05 -0.09 0.01 0.15 0.01 0.01 0.01 10 1 -0.18 0.31 -0.14 0.40 0.14 0.19 0.03 -0.06 0.04 11 1 -0.04 0.19 -0.05 -0.21 -0.05 -0.40 -0.05 0.15 -0.04 12 6 -0.03 -0.15 -0.05 0.09 0.01 -0.15 0.01 -0.01 0.01 13 1 -0.18 -0.31 -0.14 -0.40 0.14 -0.19 0.03 0.06 0.04 14 1 -0.04 -0.19 -0.05 0.21 -0.05 0.40 -0.05 -0.15 -0.04 15 6 0.01 0.12 0.13 0.04 0.02 0.06 0.01 -0.04 -0.01 16 1 0.18 0.10 0.07 0.06 0.02 0.05 -0.03 -0.10 0.05 17 6 0.01 -0.12 0.13 -0.04 0.02 -0.06 0.01 0.04 -0.01 18 1 0.18 -0.10 0.07 -0.06 0.02 -0.05 -0.03 0.10 0.05 19 8 0.01 0.02 0.01 0.01 0.00 0.00 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 0.00 0.09 0.00 0.03 21 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 -0.01 22 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 23 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.12 31 32 33 A A A Frequencies -- 1077.9242 1107.4435 1157.8996 Red. masses -- 3.0385 1.7214 1.5082 Frc consts -- 2.0801 1.2438 1.1913 IR Inten -- 1.2376 4.9632 8.3157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 3 6 0.13 0.00 0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 4 1 0.60 -0.07 -0.07 0.05 0.08 0.02 0.07 0.12 0.06 5 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 6 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 0.07 -0.12 0.06 7 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 8 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 9 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 10 1 0.02 0.03 0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 11 1 0.00 -0.03 -0.04 0.09 -0.24 0.07 -0.01 0.01 -0.01 12 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 13 1 -0.02 0.03 -0.01 0.11 0.18 0.08 0.02 0.04 0.02 14 1 0.00 -0.03 0.04 0.09 0.24 0.07 -0.01 -0.01 -0.01 15 6 0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 16 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 17 6 -0.01 0.00 -0.01 0.00 -0.10 0.04 0.00 0.00 0.00 18 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 19 8 -0.12 0.05 -0.09 0.01 0.00 0.00 -0.02 0.02 0.04 20 8 0.12 0.05 0.09 0.01 0.00 0.00 -0.02 -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 0.01 0.00 0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 0.30 0.00 -0.03 0.00 -0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1181.5953 1185.4365 1196.5917 Red. masses -- 1.1238 1.1605 2.1787 Frc consts -- 0.9244 0.9608 1.8380 IR Inten -- 43.6299 0.0070 263.6440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 3 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.04 -0.07 4 1 0.01 -0.03 -0.05 0.03 0.00 -0.01 -0.38 -0.38 -0.22 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 0.04 -0.07 6 1 0.01 0.03 -0.05 -0.03 0.00 0.01 -0.38 0.38 -0.22 7 1 0.23 0.02 0.34 -0.24 -0.05 -0.49 -0.11 0.00 -0.15 8 1 0.23 -0.02 0.34 0.24 -0.05 0.49 -0.11 0.00 -0.15 9 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 10 1 -0.14 0.29 -0.14 0.02 -0.07 0.03 0.03 -0.08 0.03 11 1 0.03 -0.01 0.04 0.04 -0.10 0.02 0.05 -0.12 0.04 12 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 13 1 -0.14 -0.29 -0.14 -0.02 -0.07 -0.03 0.03 0.08 0.03 14 1 0.03 0.01 0.04 -0.04 -0.10 -0.02 0.05 0.12 0.04 15 6 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 16 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.02 -0.18 0.10 17 6 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 18 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.02 0.18 0.10 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.12 -0.03 0.09 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.12 0.03 0.09 21 6 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.12 0.00 -0.06 22 1 -0.10 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.00 -0.04 23 1 0.03 0.00 0.04 0.00 0.01 0.00 -0.03 0.00 0.06 37 38 39 A A A Frequencies -- 1206.2706 1224.4309 1280.9818 Red. masses -- 1.0779 1.1058 1.0912 Frc consts -- 0.9241 0.9768 1.0549 IR Inten -- 0.3488 2.7671 3.4837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 0.01 0.01 0.01 4 1 0.03 0.08 0.02 -0.12 -0.07 -0.02 -0.01 -0.05 -0.03 5 6 0.02 0.00 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 6 1 -0.03 0.08 -0.02 -0.12 0.07 -0.02 0.01 -0.05 0.03 7 1 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.03 -0.01 -0.01 8 1 0.00 0.00 0.00 -0.01 0.02 0.13 0.03 -0.01 0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 -0.01 -0.03 10 1 0.00 0.00 0.00 0.14 -0.21 0.15 0.08 -0.42 0.14 11 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.49 -0.15 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 13 1 0.00 0.00 0.00 0.14 0.21 0.15 -0.08 -0.42 -0.13 14 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.49 0.15 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.00 -0.02 0.18 -0.09 0.01 0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.00 -0.02 -0.18 -0.09 -0.01 0.02 0.01 19 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 -0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 40 41 42 A A A Frequencies -- 1300.8717 1315.7636 1359.3611 Red. masses -- 1.2560 1.9280 1.3331 Frc consts -- 1.2523 1.9666 1.4514 IR Inten -- 0.6177 8.6563 0.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 4 1 0.36 0.46 0.22 0.13 0.07 0.02 0.01 0.00 0.00 5 6 0.06 -0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 6 1 -0.36 0.46 -0.22 0.13 -0.07 0.02 -0.01 0.00 0.00 7 1 0.01 0.00 -0.01 0.06 -0.02 0.04 0.16 -0.01 0.28 8 1 -0.01 0.00 0.01 0.06 0.02 0.04 -0.16 -0.01 -0.28 9 6 0.00 0.00 0.00 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.00 -0.05 0.01 0.23 -0.42 0.23 0.18 -0.37 0.17 11 1 -0.02 0.04 -0.02 0.13 -0.27 0.13 0.13 -0.29 0.13 12 6 0.00 0.00 0.00 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.00 -0.05 -0.01 0.23 0.42 0.23 -0.18 -0.37 -0.17 14 1 0.02 0.04 0.02 0.13 0.27 0.13 -0.13 -0.29 -0.13 15 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 16 1 0.00 -0.02 0.01 -0.04 0.14 -0.12 -0.03 0.22 -0.12 17 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 18 1 0.00 -0.02 -0.01 -0.04 -0.14 -0.12 0.03 0.22 0.12 19 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 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4389 1452.0666 1455.9826 Red. masses -- 1.5739 1.3485 2.7888 Frc consts -- 1.8083 1.6753 3.4833 IR Inten -- 2.6861 4.8765 55.3847 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.07 0.06 -0.07 2 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.07 -0.06 -0.07 3 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.22 0.01 4 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.40 -0.16 -0.17 5 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.22 0.01 6 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.40 0.16 -0.17 7 1 0.16 0.05 0.33 0.01 0.00 0.01 0.20 -0.04 0.15 8 1 -0.16 0.05 -0.33 -0.01 0.00 -0.01 0.20 0.04 0.15 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.10 0.22 -0.07 -0.01 0.00 0.00 0.01 -0.20 0.10 11 1 -0.05 0.17 -0.08 -0.01 0.01 -0.02 0.12 -0.24 0.04 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 0.10 0.22 0.07 0.01 0.00 0.00 0.01 0.20 0.10 14 1 0.05 0.17 0.08 0.01 0.01 0.02 0.12 0.24 0.04 15 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.08 0.05 16 1 -0.06 0.41 -0.26 0.00 0.01 -0.01 0.02 0.09 -0.06 17 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.08 0.05 18 1 0.06 0.41 0.26 0.00 0.01 0.01 0.02 -0.09 -0.06 19 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 0.02 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 46 47 48 A A A Frequencies -- 1475.5967 1500.6878 1522.8946 Red. masses -- 1.8950 1.0932 1.1547 Frc consts -- 2.4310 1.4505 1.5778 IR Inten -- 13.3775 0.7424 8.9405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.13 0.00 0.00 0.01 0.00 -0.01 0.01 2 6 -0.06 0.01 -0.13 0.00 0.00 -0.01 0.00 0.01 0.01 3 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 4 1 0.06 0.03 0.05 -0.02 -0.01 0.00 -0.07 -0.03 -0.04 5 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 6 1 0.06 -0.03 0.05 0.02 -0.01 0.00 -0.07 0.03 -0.04 7 1 0.21 0.01 0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 8 1 0.21 -0.01 0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 9 6 0.01 0.02 0.01 0.03 0.04 0.03 -0.04 -0.03 -0.04 10 1 0.12 -0.08 0.08 -0.45 -0.21 0.01 0.45 0.22 -0.02 11 1 0.06 -0.05 0.08 -0.01 -0.24 -0.43 0.01 0.24 0.42 12 6 0.01 -0.02 0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.04 13 1 0.12 0.08 0.08 0.45 -0.21 -0.01 0.45 -0.22 -0.01 14 1 0.06 0.05 0.08 0.01 -0.24 0.43 0.01 -0.24 0.42 15 6 0.02 0.12 0.03 -0.01 0.01 -0.02 0.00 0.02 -0.01 16 1 0.07 -0.25 0.27 0.00 -0.05 0.01 0.00 -0.01 0.01 17 6 0.02 -0.12 0.03 0.01 0.01 0.02 0.00 -0.02 -0.01 18 1 0.07 0.25 0.27 0.00 -0.05 -0.01 0.00 0.01 0.01 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 23 1 0.01 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1558.5505 1565.1615 1606.7322 Red. masses -- 1.1612 3.6996 3.9084 Frc consts -- 1.6619 5.3398 5.9448 IR Inten -- 11.4400 9.1848 1.7506 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.04 -0.09 0.11 -0.09 0.09 -0.22 2 6 0.01 0.02 0.02 0.04 0.09 0.11 0.09 0.09 0.22 3 6 -0.01 0.02 0.00 0.01 0.18 0.02 0.01 0.00 0.00 4 1 0.00 0.00 -0.02 -0.13 -0.08 -0.17 -0.02 0.01 0.02 5 6 -0.01 -0.02 0.00 0.01 -0.18 0.02 -0.01 0.00 0.00 6 1 0.00 0.00 -0.02 -0.13 0.08 -0.17 0.02 0.01 -0.02 7 1 -0.01 0.02 0.00 -0.03 0.10 0.01 -0.15 0.11 -0.25 8 1 -0.01 -0.02 0.00 -0.03 -0.10 0.01 0.15 0.11 0.25 9 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 -0.01 -0.03 10 1 -0.06 0.00 -0.01 -0.27 0.02 -0.07 -0.20 0.00 -0.07 11 1 -0.01 -0.01 -0.05 -0.06 0.00 -0.22 -0.03 -0.05 -0.12 12 6 0.00 0.00 0.00 0.01 0.03 0.01 0.02 -0.01 0.03 13 1 -0.06 0.00 -0.01 -0.27 -0.02 -0.08 0.20 0.00 0.07 14 1 -0.01 0.01 -0.05 -0.06 0.00 -0.22 0.03 -0.05 0.12 15 6 0.00 0.04 -0.02 -0.02 0.23 -0.11 0.07 -0.12 0.22 16 1 0.00 -0.04 0.03 0.01 -0.20 0.16 0.01 0.45 -0.09 17 6 0.00 -0.04 -0.02 -0.02 -0.23 -0.11 -0.07 -0.12 -0.22 18 1 0.00 0.04 0.03 0.01 0.20 0.16 -0.01 0.45 0.09 19 8 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 21 6 0.08 0.00 0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 22 1 -0.66 0.00 0.20 0.34 0.00 -0.09 0.00 0.00 0.00 23 1 -0.38 0.00 -0.58 0.18 0.00 0.27 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.6521 3014.8055 3030.0734 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5057 5.6815 5.7371 IR Inten -- 202.8170 36.2554 74.7255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.00 0.00 0.00 0.09 -0.14 -0.39 -0.10 0.16 0.43 11 1 -0.01 0.00 0.00 -0.52 -0.17 0.15 0.48 0.16 -0.14 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.00 0.00 0.00 -0.09 -0.14 0.39 -0.10 -0.16 0.43 14 1 -0.01 0.00 0.00 0.52 -0.17 -0.15 0.48 -0.16 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -0.02 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.9470 3058.2045 3095.8602 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1878 IR Inten -- 2.6020 52.0557 40.0195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.10 0.20 0.52 -0.09 0.19 0.48 0.00 0.00 0.00 11 1 -0.38 -0.14 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 12 6 -0.04 0.00 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.10 0.20 -0.52 -0.09 -0.19 0.48 0.00 0.00 0.00 14 1 0.39 -0.14 -0.09 -0.43 0.15 0.11 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -0.23 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3158.4352 3161.3403 3181.0516 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5055 IR Inten -- 16.7101 2.0164 26.5463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.63 0.03 -0.09 0.67 0.03 -0.04 0.30 0.02 8 1 0.08 0.63 -0.03 -0.09 -0.67 0.03 0.04 0.30 -0.02 9 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 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 16 1 -0.12 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 17 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 18 1 0.12 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 19 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 -- 3196.8044 3234.7583 3254.3686 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8815 IR Inten -- 22.7685 0.1549 7.2769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.21 -0.44 0.51 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 6 1 0.00 0.00 0.00 0.21 0.43 0.52 0.21 0.43 0.51 7 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.277791805.609591945.22978 X 0.99964 0.00000 0.02682 Y 0.00000 1.00000 0.00000 Z -0.02682 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) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95471 0.99952 0.92778 1 imaginary frequencies ignored. Zero-point vibrational energy 506373.4 (Joules/Mol) 121.02615 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.63 189.93 233.89 240.42 (Kelvin) 335.28 381.73 563.34 759.50 789.66 838.21 858.74 1008.89 1070.96 1119.00 1174.76 1176.34 1199.29 1216.87 1246.07 1328.16 1380.92 1382.41 1395.78 1448.91 1460.55 1471.05 1502.69 1537.89 1550.89 1593.36 1665.96 1700.05 1705.58 1721.63 1735.55 1761.68 1843.04 1871.66 1893.09 1955.82 2009.16 2089.20 2094.83 2123.05 2159.15 2191.10 2242.40 2251.92 2311.73 4248.20 4337.63 4359.59 4365.17 4400.07 4454.25 4544.28 4548.46 4576.82 4599.48 4654.09 4682.30 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157853 Sum of electronic and zero-point Energies= -500.315516 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350530 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.679 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.563 Vibrational 125.211 30.823 25.149 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.277 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.468 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.246942D-72 -72.607405 -167.184728 Total V=0 0.127430D+17 16.105271 37.083758 Vib (Bot) 0.519644D-86 -86.284294 -198.676930 Vib (Bot) 1 0.311706D+01 0.493745 1.136891 Vib (Bot) 2 0.186966D+01 0.271762 0.625754 Vib (Bot) 3 0.154357D+01 0.188525 0.434096 Vib (Bot) 4 0.124263D+01 0.094342 0.217231 Vib (Bot) 5 0.120712D+01 0.081751 0.188240 Vib (Bot) 6 0.844076D+00 -0.073619 -0.169513 Vib (Bot) 7 0.730140D+00 -0.136594 -0.314519 Vib (Bot) 8 0.458014D+00 -0.339121 -0.780856 Vib (Bot) 9 0.303566D+00 -0.517748 -1.192158 Vib (Bot) 10 0.286252D+00 -0.543252 -1.250883 Vib (Bot) 11 0.260885D+00 -0.583550 -1.343675 Vib (Bot) 12 0.250987D+00 -0.600348 -1.382353 Vib (V=0) 0.268153D+03 2.428382 5.591556 Vib (V=0) 1 0.365691D+01 0.563114 1.296618 Vib (V=0) 2 0.243536D+01 0.386563 0.890094 Vib (V=0) 3 0.212253D+01 0.326853 0.752608 Vib (V=0) 4 0.183945D+01 0.264688 0.609467 Vib (V=0) 5 0.180658D+01 0.256857 0.591434 Vib (V=0) 6 0.148105D+01 0.170570 0.392753 Vib (V=0) 7 0.138493D+01 0.141428 0.325651 Vib (V=0) 8 0.117807D+01 0.071171 0.163876 Vib (V=0) 9 0.108494D+01 0.035405 0.081522 Vib (V=0) 10 0.107614D+01 0.031870 0.073383 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105946D+01 0.025084 0.057759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644629D+06 5.809310 13.376431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000296 -0.000000554 0.000000130 2 6 0.000003903 0.000001541 0.000001137 3 6 -0.000003712 -0.000008369 0.000002469 4 1 -0.000001513 0.000000692 -0.000000733 5 6 -0.000009943 0.000009787 0.000001895 6 1 0.000000258 0.000000276 0.000001224 7 1 -0.000000004 0.000000078 -0.000000136 8 1 0.000001712 -0.000000349 0.000001148 9 6 -0.000000311 -0.000002261 -0.000001565 10 1 -0.000001511 -0.000000823 -0.000001379 11 1 -0.000000016 -0.000000452 -0.000001933 12 6 0.000000080 0.000002613 -0.000001783 13 1 -0.000000840 0.000000673 -0.000001386 14 1 -0.000000155 0.000000527 -0.000000909 15 6 0.000000054 0.000000589 -0.000000292 16 1 0.000001018 0.000000090 0.000000014 17 6 -0.000002613 -0.000001442 -0.000001451 18 1 0.000001042 -0.000000286 -0.000000052 19 8 0.000001510 -0.000004698 0.000000805 20 8 0.000007580 0.000003227 -0.000002056 21 6 0.000001350 -0.000001182 0.000000304 22 1 0.000002042 -0.000000060 0.000002024 23 1 0.000000365 0.000000383 0.000002526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009943 RMS 0.000002628 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008659 RMS 0.000001384 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03069 0.00063 0.00200 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02918 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04933 0.05189 0.05338 0.05378 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09003 Eigenvalues --- 0.09824 0.10302 0.10534 0.11527 0.11667 Eigenvalues --- 0.11768 0.13195 0.14208 0.18121 0.19393 Eigenvalues --- 0.24391 0.25448 0.26694 0.27826 0.28227 Eigenvalues --- 0.31134 0.31985 0.32367 0.32919 0.33150 Eigenvalues --- 0.33165 0.33535 0.34474 0.35340 0.35347 Eigenvalues --- 0.35768 0.35907 0.36978 0.36985 0.40508 Eigenvalues --- 0.42294 0.43282 0.44125 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 -0.56957 -0.56947 -0.17246 0.17244 -0.15231 D59 D47 D24 D42 D16 1 0.15231 -0.12040 0.12039 0.11463 -0.11462 Angle between quadratic step and forces= 80.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013003 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 4.34174 0.00000 0.00000 -0.00017 -0.00017 4.34157 R2 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R3 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R4 2.61365 0.00000 0.00000 0.00001 0.00001 2.61367 R5 4.34145 0.00000 0.00000 0.00011 0.00011 4.34157 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R8 2.61366 0.00000 0.00000 0.00000 0.00000 2.61367 R9 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R10 2.61514 0.00001 0.00000 0.00003 0.00003 2.61517 R11 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R12 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R13 2.63213 -0.00001 0.00000 -0.00005 -0.00005 2.63208 R14 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.94252 0.00000 0.00000 -0.00001 -0.00001 2.94251 R17 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R18 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.66573 0.00000 0.00000 -0.00001 -0.00001 2.66572 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 R23 2.68506 0.00000 0.00000 0.00002 0.00002 2.68508 R24 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R25 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08770 A1 1.73706 0.00000 0.00000 0.00002 0.00002 1.73708 A2 1.64496 0.00000 0.00000 0.00007 0.00007 1.64503 A3 1.69927 0.00000 0.00000 0.00002 0.00002 1.69929 A4 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A5 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A6 2.10508 0.00000 0.00000 -0.00003 -0.00003 2.10505 A7 1.73705 0.00000 0.00000 0.00003 0.00003 1.73708 A8 1.64507 0.00000 0.00000 -0.00004 -0.00004 1.64503 A9 1.69936 0.00000 0.00000 -0.00007 -0.00007 1.69929 A10 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A11 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A12 2.10501 0.00000 0.00000 0.00004 0.00004 2.10505 A13 1.54493 0.00000 0.00000 0.00012 0.00012 1.54505 A14 1.86853 0.00000 0.00000 0.00003 0.00003 1.86856 A15 1.78660 0.00000 0.00000 -0.00005 -0.00005 1.78655 A16 2.21783 0.00000 0.00000 -0.00005 -0.00005 2.21779 A17 2.03566 0.00000 0.00000 -0.00001 -0.00001 2.03565 A18 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A19 1.86859 0.00000 0.00000 -0.00003 -0.00003 1.86856 A20 1.54509 0.00000 0.00000 -0.00004 -0.00004 1.54505 A21 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A22 2.21777 0.00000 0.00000 0.00001 0.00001 2.21779 A23 1.90139 0.00000 0.00000 0.00002 0.00002 1.90140 A24 2.03564 0.00000 0.00000 0.00001 0.00001 2.03565 A25 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A26 1.88513 0.00000 0.00000 0.00002 0.00002 1.88515 A27 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A28 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83810 A29 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A30 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A31 1.96915 0.00000 0.00000 0.00001 0.00001 1.96915 A32 1.92306 0.00000 0.00000 0.00001 0.00001 1.92307 A33 1.88517 0.00000 0.00000 -0.00002 -0.00002 1.88515 A34 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A35 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A36 1.83808 0.00000 0.00000 0.00001 0.00001 1.83810 A37 2.09655 0.00000 0.00000 0.00001 0.00001 2.09656 A38 2.06881 0.00000 0.00000 -0.00001 -0.00001 2.06879 A39 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A40 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 A41 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A42 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A43 1.84817 0.00000 0.00000 0.00002 0.00002 1.84818 A44 1.84817 0.00000 0.00000 0.00002 0.00002 1.84818 A45 1.87197 0.00000 0.00000 0.00002 0.00002 1.87199 A46 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A47 1.91838 0.00000 0.00000 0.00001 0.00001 1.91839 A48 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A49 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A50 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 D1 -0.92957 0.00000 0.00000 -0.00009 -0.00009 -0.92966 D2 3.11045 0.00000 0.00000 -0.00009 -0.00009 3.11036 D3 1.11184 0.00000 0.00000 -0.00008 -0.00008 1.11176 D4 1.11660 0.00000 0.00000 -0.00007 -0.00007 1.11653 D5 -1.12656 0.00000 0.00000 -0.00007 -0.00007 -1.12664 D6 -3.12517 0.00000 0.00000 -0.00006 -0.00006 -3.12524 D7 -3.04369 0.00000 0.00000 -0.00009 -0.00009 -3.04378 D8 0.99633 0.00000 0.00000 -0.00009 -0.00009 0.99624 D9 -1.00228 0.00000 0.00000 -0.00008 -0.00008 -1.00236 D10 1.21285 0.00000 0.00000 -0.00014 -0.00014 1.21271 D11 -0.96297 0.00000 0.00000 -0.00014 -0.00014 -0.96311 D12 -2.96217 0.00000 0.00000 -0.00015 -0.00015 -2.96232 D13 3.00625 0.00000 0.00000 -0.00008 -0.00008 3.00618 D14 0.83044 0.00000 0.00000 -0.00008 -0.00008 0.83036 D15 -1.16877 0.00000 0.00000 -0.00009 -0.00009 -1.16885 D16 -0.55241 0.00000 0.00000 -0.00020 -0.00020 -0.55261 D17 -2.72823 0.00000 0.00000 -0.00020 -0.00020 -2.72843 D18 1.55575 0.00000 0.00000 -0.00021 -0.00021 1.55555 D19 1.74203 0.00000 0.00000 -0.00004 -0.00004 1.74199 D20 -1.15163 0.00000 0.00000 -0.00004 -0.00004 -1.15166 D21 -0.09417 0.00000 0.00000 -0.00007 -0.00007 -0.09424 D22 -2.98782 0.00000 0.00000 -0.00007 -0.00007 -2.98789 D23 -2.80638 0.00000 0.00000 0.00005 0.00005 -2.80633 D24 0.58315 0.00000 0.00000 0.00005 0.00005 0.58320 D25 -3.11027 0.00000 0.00000 -0.00009 -0.00009 -3.11036 D26 0.92974 0.00000 0.00000 -0.00008 -0.00008 0.92966 D27 -1.11167 0.00000 0.00000 -0.00009 -0.00009 -1.11176 D28 1.12672 0.00000 0.00000 -0.00009 -0.00009 1.12664 D29 -1.11645 0.00000 0.00000 -0.00008 -0.00008 -1.11653 D30 3.12532 0.00000 0.00000 -0.00008 -0.00008 3.12524 D31 -0.99613 0.00000 0.00000 -0.00011 -0.00011 -0.99624 D32 3.04388 0.00000 0.00000 -0.00010 -0.00010 3.04378 D33 1.00246 0.00000 0.00000 -0.00010 -0.00010 1.00236 D34 0.96325 0.00000 0.00000 -0.00014 -0.00014 0.96311 D35 2.96246 0.00000 0.00000 -0.00014 -0.00014 2.96232 D36 -1.21259 0.00000 0.00000 -0.00013 -0.00013 -1.21271 D37 -0.83021 0.00000 0.00000 -0.00015 -0.00015 -0.83036 D38 1.16901 0.00000 0.00000 -0.00015 -0.00015 1.16886 D39 -3.00604 0.00000 0.00000 -0.00014 -0.00014 -3.00618 D40 2.72867 0.00000 0.00000 -0.00024 -0.00024 2.72843 D41 -1.55531 0.00000 0.00000 -0.00024 -0.00024 -1.55554 D42 0.55283 0.00000 0.00000 -0.00022 -0.00022 0.55261 D43 1.15167 0.00000 0.00000 0.00000 0.00000 1.15166 D44 -1.74196 0.00000 0.00000 -0.00003 -0.00003 -1.74199 D45 2.98791 0.00000 0.00000 -0.00002 -0.00002 2.98789 D46 0.09428 0.00000 0.00000 -0.00004 -0.00004 0.09424 D47 -0.58328 0.00000 0.00000 0.00008 0.00008 -0.58320 D48 2.80628 0.00000 0.00000 0.00005 0.00005 2.80633 D49 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D50 1.77017 0.00000 0.00000 0.00004 0.00004 1.77021 D51 -1.92005 0.00000 0.00000 0.00012 0.00012 -1.91993 D52 -1.77017 0.00000 0.00000 -0.00004 -0.00004 -1.77021 D53 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D54 2.59308 0.00000 0.00000 -0.00004 -0.00004 2.59305 D55 1.91985 0.00000 0.00000 0.00008 0.00008 1.91993 D56 -2.59304 0.00000 0.00000 0.00000 0.00000 -2.59305 D57 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D58 2.16011 0.00000 0.00000 -0.00018 -0.00018 2.15993 D59 -2.47187 0.00000 0.00000 -0.00007 -0.00007 -2.47194 D60 0.18569 0.00000 0.00000 -0.00019 -0.00019 0.18551 D61 -2.16002 0.00000 0.00000 0.00009 0.00009 -2.15993 D62 -0.18556 0.00000 0.00000 0.00006 0.00006 -0.18551 D63 2.47181 0.00000 0.00000 0.00013 0.00013 2.47194 D64 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D65 2.16783 0.00000 0.00000 0.00027 0.00027 2.16811 D66 -2.09664 0.00000 0.00000 0.00028 0.00028 -2.09636 D67 -2.16839 0.00000 0.00000 0.00028 0.00028 -2.16811 D68 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D69 2.01842 0.00000 0.00000 0.00030 0.00030 2.01872 D70 2.09607 0.00000 0.00000 0.00029 0.00029 2.09636 D71 -2.01902 0.00000 0.00000 0.00030 0.00030 -2.01872 D72 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 2.89446 0.00000 0.00000 0.00003 0.00003 2.89449 D75 -2.89449 0.00000 0.00000 0.00000 0.00000 -2.89449 D76 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D77 -0.29882 0.00000 0.00000 0.00022 0.00022 -0.29860 D78 -2.37440 0.00000 0.00000 0.00023 0.00023 -2.37418 D79 1.78627 0.00000 0.00000 0.00022 0.00022 1.78650 D80 0.29877 0.00000 0.00000 -0.00017 -0.00017 0.29860 D81 2.37435 0.00000 0.00000 -0.00017 -0.00017 2.37418 D82 -1.78631 0.00000 0.00000 -0.00018 -0.00018 -1.78650 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.910567D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,5) 2.2974 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0883 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3831 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0809 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3839 -DE/DX = 0.0 ! ! R11 R(3,19) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0809 -DE/DX = 0.0 ! ! R13 R(5,20) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0978 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0975 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0978 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0863 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4106 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0863 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4209 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4209 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0938 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1048 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.5262 -DE/DX = 0.0 ! ! A2 A(3,1,12) 94.2492 -DE/DX = 0.0 ! ! A3 A(3,1,15) 97.3611 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.9672 -DE/DX = 0.0 ! ! A5 A(8,1,15) 118.9765 -DE/DX = 0.0 ! ! A6 A(12,1,15) 120.6124 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.5259 -DE/DX = 0.0 ! ! A8 A(5,2,9) 94.2554 -DE/DX = 0.0 ! ! A9 A(5,2,17) 97.3662 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.967 -DE/DX = 0.0 ! ! A11 A(7,2,17) 118.976 -DE/DX = 0.0 ! ! A12 A(9,2,17) 120.6084 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5181 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0589 -DE/DX = 0.0 ! ! A15 A(1,3,19) 102.3645 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.0725 -DE/DX = 0.0 ! ! A17 A(4,3,19) 116.635 -DE/DX = 0.0 ! ! A18 A(5,3,19) 108.9423 -DE/DX = 0.0 ! ! A19 A(2,5,3) 107.0623 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.5274 -DE/DX = 0.0 ! ! A21 A(2,5,20) 102.3618 -DE/DX = 0.0 ! ! A22 A(3,5,6) 127.0691 -DE/DX = 0.0 ! ! A23 A(3,5,20) 108.9414 -DE/DX = 0.0 ! ! A24 A(6,5,20) 116.6334 -DE/DX = 0.0 ! ! A25 A(2,9,10) 110.1844 -DE/DX = 0.0 ! ! A26 A(2,9,11) 108.0099 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.8241 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.3154 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.9907 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.1916 -DE/DX = 0.0 ! ! A31 A(1,12,9) 112.8237 -DE/DX = 0.0 ! ! A32 A(1,12,13) 110.1832 -DE/DX = 0.0 ! ! A33 A(1,12,14) 108.0122 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.991 -DE/DX = 0.0 ! ! A35 A(9,12,14) 109.1918 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.3143 -DE/DX = 0.0 ! ! A37 A(1,15,16) 120.1234 -DE/DX = 0.0 ! ! A38 A(1,15,17) 118.5339 -DE/DX = 0.0 ! ! A39 A(16,15,17) 119.7964 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.5324 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.1243 -DE/DX = 0.0 ! ! A42 A(15,17,18) 119.7966 -DE/DX = 0.0 ! ! A43 A(3,19,21) 105.8921 -DE/DX = 0.0 ! ! A44 A(5,20,21) 105.8922 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2558 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.605 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.9152 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.6057 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.9161 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.4836 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -53.2603 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2159 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) 63.7038 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 63.9766 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.5472 -DE/DX = 0.0 ! ! D6 D(12,1,3,19) -179.0592 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -174.3906 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 57.0856 -DE/DX = 0.0 ! ! D9 D(15,1,3,19) -57.4265 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 69.4911 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -55.1741 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.7199 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.2457 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.5805 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.9653 -DE/DX = 0.0 ! ! D16 D(15,1,12,9) -31.6509 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -156.3161 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 89.1381 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 99.8107 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -65.9833 -DE/DX = 0.0 ! ! D21 D(8,1,15,16) -5.3955 -DE/DX = 0.0 ! ! D22 D(8,1,15,17) -171.1895 -DE/DX = 0.0 ! ! D23 D(12,1,15,16) -160.794 -DE/DX = 0.0 ! ! D24 D(12,1,15,17) 33.412 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2054 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 53.2702 -DE/DX = 0.0 ! ! D27 D(7,2,5,20) -63.6942 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.5565 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -63.9679 -DE/DX = 0.0 ! ! D30 D(9,2,5,20) 179.0677 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) -57.0742 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) 174.4013 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) 57.4369 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 55.19 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.7365 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -69.476 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.5674 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.9791 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.2334 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 156.3411 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -89.1124 -DE/DX = 0.0 ! ! D42 D(17,2,9,12) 31.6751 -DE/DX = 0.0 ! ! D43 D(5,2,17,15) 65.9857 -DE/DX = 0.0 ! ! D44 D(5,2,17,18) -99.8071 -DE/DX = 0.0 ! ! D45 D(7,2,17,15) 171.1944 -DE/DX = 0.0 ! ! D46 D(7,2,17,18) 5.4016 -DE/DX = 0.0 ! ! D47 D(9,2,17,15) -33.4193 -DE/DX = 0.0 ! ! D48 D(9,2,17,18) 160.7879 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) -0.0066 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 101.4233 -DE/DX = 0.0 ! ! D51 D(1,3,5,20) -110.0109 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -101.423 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.007 -DE/DX = 0.0 ! ! D54 D(4,3,5,20) 148.5727 -DE/DX = 0.0 ! ! D55 D(19,3,5,2) 109.9996 -DE/DX = 0.0 ! ! D56 D(19,3,5,6) -148.5704 -DE/DX = 0.0 ! ! D57 D(19,3,5,20) -0.0047 -DE/DX = 0.0 ! ! D58 D(1,3,19,21) 123.7651 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) -141.6277 -DE/DX = 0.0 ! ! D60 D(5,3,19,21) 10.6393 -DE/DX = 0.0 ! ! D61 D(2,5,20,21) -123.7599 -DE/DX = 0.0 ! ! D62 D(3,5,20,21) -10.632 -DE/DX = 0.0 ! ! D63 D(6,5,20,21) 141.6241 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) -0.0151 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 124.2077 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.1288 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -124.2396 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0168 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 115.6468 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.0958 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -115.6814 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0179 -DE/DX = 0.0 ! ! D73 D(1,15,17,2) -0.0003 -DE/DX = 0.0 ! ! D74 D(1,15,17,18) 165.8402 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -165.842 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0015 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) -17.1212 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) -136.0433 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) 102.3459 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) 17.1183 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) 136.04 -DE/DX = 0.0 ! ! 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BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 40 minutes 40.3 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Mon Mar 20 15:34:55 2017.