Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385056/Gau-121292.inp" -scrdir="/scratch/webmo-1704971/385056/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 121293. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- C11H12O3 nucleophilic acyl substitution product C1 conformer 2 -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 O 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 15 B16 14 A15 13 D14 0 H 15 B17 14 A16 13 D15 0 H 14 B18 15 A17 16 D16 0 H 14 B19 15 A18 16 D17 0 O 13 B20 14 A19 15 D18 0 H 4 B21 5 A20 6 D19 0 O 2 B22 1 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.51506 B2 1.50014 B3 1.39827 B4 1.381 B5 1.39103 B6 1.38862 B7 1.39674 B8 1.08182 B9 1.08304 B10 1.08129 B11 1.39566 B12 1.37255 B13 1.50972 B14 1.5241 B15 1.09142 B16 1.09072 B17 1.09051 B18 1.0943 B19 1.09426 B20 1.19902 B21 1.08185 B22 1.21529 B23 1.08772 B24 1.09299 B25 1.09311 A1 118.92224 A2 118.02871 A3 119.84575 A4 121.24486 A5 118.9525 A6 119.2431 A7 120.52008 A8 119.9684 A9 120.16046 A10 121.33646 A11 119.46564 A12 109.83093 A13 113.26506 A14 110.16295 A15 111.22532 A16 111.15898 A17 111.4593 A18 111.59888 A19 126.43942 A20 120.67721 A21 120.57021 A22 108.70959 A23 110.93231 A24 110.89229 D1 0. D2 179.86432 D3 -0.11956 D4 0.32771 D5 -0.18013 D6 -179.88292 D7 179.92966 D8 179.9239 D9 176.26353 D10 60.91354 D11 179.10691 D12 179.0457 D13 179.66465 D14 -60.21036 D15 59.54505 D16 58.58792 D17 -58.94357 D18 -1.22446 D19 179.56749 D20 179.95533 D21 -179.53437 D22 -59.13009 D23 60.16692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,24) 1.0877 estimate D2E/DX2 ! ! R3 R(1,25) 1.093 estimate D2E/DX2 ! ! R4 R(1,26) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.5001 estimate D2E/DX2 ! ! R6 R(2,23) 1.2153 estimate D2E/DX2 ! ! R7 R(3,4) 1.3983 estimate D2E/DX2 ! ! R8 R(3,8) 1.3967 estimate D2E/DX2 ! ! R9 R(4,5) 1.381 estimate D2E/DX2 ! ! R10 R(4,22) 1.0818 estimate D2E/DX2 ! ! R11 R(5,6) 1.391 estimate D2E/DX2 ! ! R12 R(5,12) 1.3957 estimate D2E/DX2 ! ! R13 R(6,7) 1.3886 estimate D2E/DX2 ! ! R14 R(6,11) 1.0813 estimate D2E/DX2 ! ! R15 R(7,8) 1.3909 estimate D2E/DX2 ! ! R16 R(7,10) 1.083 estimate D2E/DX2 ! ! R17 R(8,9) 1.0818 estimate D2E/DX2 ! ! R18 R(12,13) 1.3726 estimate D2E/DX2 ! ! R19 R(13,14) 1.5097 estimate D2E/DX2 ! ! R20 R(13,21) 1.199 estimate D2E/DX2 ! ! R21 R(14,15) 1.5241 estimate D2E/DX2 ! ! R22 R(14,19) 1.0943 estimate D2E/DX2 ! ! R23 R(14,20) 1.0943 estimate D2E/DX2 ! ! R24 R(15,16) 1.0914 estimate D2E/DX2 ! ! R25 R(15,17) 1.0907 estimate D2E/DX2 ! ! R26 R(15,18) 1.0905 estimate D2E/DX2 ! ! A1 A(2,1,24) 108.7096 estimate D2E/DX2 ! ! A2 A(2,1,25) 110.9323 estimate D2E/DX2 ! ! A3 A(2,1,26) 110.8923 estimate D2E/DX2 ! ! A4 A(24,1,25) 109.4581 estimate D2E/DX2 ! ! A5 A(24,1,26) 109.3926 estimate D2E/DX2 ! ! A6 A(25,1,26) 107.4329 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9222 estimate D2E/DX2 ! ! A8 A(1,2,23) 120.5702 estimate D2E/DX2 ! ! A9 A(3,2,23) 120.5075 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.0287 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.7282 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.2431 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.8458 estimate D2E/DX2 ! ! A14 A(3,4,22) 119.4763 estimate D2E/DX2 ! ! A15 A(5,4,22) 120.6772 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.2449 estimate D2E/DX2 ! ! A17 A(4,5,12) 117.3002 estimate D2E/DX2 ! ! A18 A(6,5,12) 121.3365 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.9525 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.1605 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.8858 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.4995 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.5321 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9684 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.2132 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.5201 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.2666 estimate D2E/DX2 ! ! A28 A(5,12,13) 119.4656 estimate D2E/DX2 ! ! A29 A(12,13,14) 109.8309 estimate D2E/DX2 ! ! A30 A(12,13,21) 123.7291 estimate D2E/DX2 ! ! A31 A(14,13,21) 126.4394 estimate D2E/DX2 ! ! A32 A(13,14,15) 113.2651 estimate D2E/DX2 ! ! A33 A(13,14,19) 107.2678 estimate D2E/DX2 ! ! A34 A(13,14,20) 107.4297 estimate D2E/DX2 ! ! A35 A(15,14,19) 111.4593 estimate D2E/DX2 ! ! A36 A(15,14,20) 111.5989 estimate D2E/DX2 ! ! A37 A(19,14,20) 105.3859 estimate D2E/DX2 ! ! A38 A(14,15,16) 110.163 estimate D2E/DX2 ! ! A39 A(14,15,17) 111.2253 estimate D2E/DX2 ! ! A40 A(14,15,18) 111.159 estimate D2E/DX2 ! ! A41 A(16,15,17) 108.3234 estimate D2E/DX2 ! ! A42 A(16,15,18) 108.3534 estimate D2E/DX2 ! ! A43 A(17,15,18) 107.5034 estimate D2E/DX2 ! ! D1 D(24,1,2,3) -179.5344 estimate D2E/DX2 ! ! D2 D(24,1,2,23) 0.421 estimate D2E/DX2 ! ! D3 D(25,1,2,3) -59.1301 estimate D2E/DX2 ! ! D4 D(25,1,2,23) 120.8252 estimate D2E/DX2 ! ! D5 D(26,1,2,3) 60.1669 estimate D2E/DX2 ! ! D6 D(26,1,2,23) -119.8777 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -179.9539 estimate D2E/DX2 ! ! D9 D(23,2,3,4) -179.9554 estimate D2E/DX2 ! ! D10 D(23,2,3,8) 0.0907 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.8643 estimate D2E/DX2 ! ! D12 D(2,3,4,22) 0.1735 estimate D2E/DX2 ! ! D13 D(8,3,4,5) -0.1801 estimate D2E/DX2 ! ! D14 D(8,3,4,22) -179.871 estimate D2E/DX2 ! ! D15 D(2,3,8,7) -179.7776 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0704 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.269 estimate D2E/DX2 ! ! D18 D(4,3,8,9) -179.8829 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.1196 estimate D2E/DX2 ! ! D20 D(3,4,5,12) -176.2134 estimate D2E/DX2 ! ! D21 D(22,4,5,6) 179.5675 estimate D2E/DX2 ! ! D22 D(22,4,5,12) 3.4737 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.3277 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 179.9239 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 176.2635 estimate D2E/DX2 ! ! D26 D(12,5,6,11) -4.1403 estimate D2E/DX2 ! ! D27 D(4,5,12,13) -122.9965 estimate D2E/DX2 ! ! D28 D(6,5,12,13) 60.9135 estimate D2E/DX2 ! ! D29 D(5,6,7,8) -0.2361 estimate D2E/DX2 ! ! D30 D(5,6,7,10) 179.7741 estimate D2E/DX2 ! ! D31 D(11,6,7,8) -179.8292 estimate D2E/DX2 ! ! D32 D(11,6,7,10) 0.181 estimate D2E/DX2 ! ! D33 D(6,7,8,3) -0.0601 estimate D2E/DX2 ! ! D34 D(6,7,8,9) -179.91 estimate D2E/DX2 ! ! D35 D(10,7,8,3) 179.9297 estimate D2E/DX2 ! ! D36 D(10,7,8,9) 0.0797 estimate D2E/DX2 ! ! D37 D(5,12,13,14) 179.1069 estimate D2E/DX2 ! ! D38 D(5,12,13,21) -0.6318 estimate D2E/DX2 ! ! D39 D(12,13,14,15) 179.0457 estimate D2E/DX2 ! ! D40 D(12,13,14,19) -57.5417 estimate D2E/DX2 ! ! D41 D(12,13,14,20) 55.3383 estimate D2E/DX2 ! ! D42 D(21,13,14,15) -1.2245 estimate D2E/DX2 ! ! D43 D(21,13,14,19) 122.1881 estimate D2E/DX2 ! ! D44 D(21,13,14,20) -124.9318 estimate D2E/DX2 ! ! D45 D(13,14,15,16) 179.6646 estimate D2E/DX2 ! ! D46 D(13,14,15,17) -60.2104 estimate D2E/DX2 ! ! D47 D(13,14,15,18) 59.545 estimate D2E/DX2 ! ! D48 D(19,14,15,16) 58.5879 estimate D2E/DX2 ! ! D49 D(19,14,15,17) 178.7129 estimate D2E/DX2 ! ! D50 D(19,14,15,18) -61.5317 estimate D2E/DX2 ! ! D51 D(20,14,15,16) -58.9436 estimate D2E/DX2 ! ! D52 D(20,14,15,17) 61.1814 estimate D2E/DX2 ! ! D53 D(20,14,15,18) -179.0632 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 132 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515061 3 6 0 1.313041 0.000000 2.240563 4 6 0 2.485077 0.000000 1.478006 5 6 0 3.714405 0.002837 2.107224 6 6 0 3.814817 0.008202 3.494615 7 6 0 2.651465 0.003769 4.252800 8 6 0 1.405752 -0.000945 3.634217 9 1 0 0.512343 -0.002868 4.244254 10 1 0 2.718733 0.004168 5.333753 11 1 0 4.786501 0.009114 3.968977 12 8 0 4.847958 0.084598 1.297130 13 6 0 5.806881 -0.894172 1.376958 14 6 0 6.918433 -0.603253 0.397637 15 6 0 8.040872 -1.633506 0.437546 16 1 0 8.811782 -1.378401 -0.291716 17 1 0 8.503111 -1.675835 1.424564 18 1 0 7.667244 -2.631795 0.207268 19 1 0 6.466914 -0.541473 -0.597254 20 1 0 7.288473 0.404072 0.611590 21 8 0 5.740607 -1.832048 2.121032 22 1 0 2.417663 0.002852 0.398266 23 8 0 -1.046374 0.000816 2.133151 24 1 0 -1.030206 0.008372 -0.348909 25 1 0 0.523791 0.876235 -0.390486 26 1 0 0.508040 -0.885901 -0.389815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515061 0.000000 3 C 2.596959 1.500143 0.000000 4 C 2.891386 2.485353 1.398271 0.000000 5 C 4.270504 3.761313 2.405066 1.381003 0.000000 6 C 5.173513 4.297852 2.798500 2.415572 1.391031 7 C 5.011645 3.811233 2.416711 2.779780 2.394439 8 C 3.896624 2.543023 1.396735 2.411263 2.767960 9 H 4.275067 2.776869 2.157754 3.397619 3.849693 10 H 5.986689 4.687636 3.397618 3.862822 3.376663 11 H 6.217994 5.378883 3.879745 3.391396 2.148384 12 O 5.019203 4.853591 3.659626 2.371303 1.395664 13 C 6.034519 5.876945 4.662613 3.441530 2.390892 14 C 6.956059 7.034008 5.931334 4.602799 3.681824 15 C 8.216776 8.275567 7.154225 5.883686 4.917698 16 H 8.923709 9.100106 8.033900 6.712607 5.800515 17 H 8.782978 8.667152 7.427745 6.247241 5.120124 18 H 8.109004 8.211170 7.171927 5.949452 5.116254 19 H 6.516969 6.824664 5.908368 4.522712 3.897021 20 H 7.325241 7.355363 6.206659 4.897608 3.895108 21 O 6.388250 6.056250 4.793123 3.790561 2.733584 22 H 2.450249 2.663144 2.148082 1.081846 2.145245 23 O 2.375970 1.215292 2.361859 3.591708 4.760851 24 H 1.087719 2.129737 3.492312 3.961680 5.342654 25 H 1.092989 2.161771 2.883249 2.847050 4.145045 26 H 1.093106 2.161360 2.889937 2.860464 4.160029 6 7 8 9 10 6 C 0.000000 7 C 1.388615 0.000000 8 C 2.413124 1.390851 0.000000 9 H 3.386505 2.139149 1.081817 0.000000 10 H 2.140991 1.083044 2.147642 2.460734 0.000000 11 H 1.081290 2.153825 3.397297 4.283030 2.477559 12 O 2.429436 3.683354 4.161499 5.243162 4.564470 13 C 3.044186 4.362730 5.026232 6.086702 5.099010 14 C 4.426916 5.782541 6.420894 7.496327 6.509354 15 C 5.468128 6.803128 7.543791 8.592366 7.414849 16 H 6.420952 7.778980 8.494681 9.557604 8.407297 17 H 5.394553 6.712805 7.619733 8.637236 7.180752 18 H 5.711168 6.962081 7.607341 8.625609 7.597165 19 H 4.907051 6.194995 6.619130 7.693323 7.037288 20 H 4.531538 5.909357 6.626214 7.699207 6.583409 21 O 2.996985 4.178212 4.943039 5.932008 4.777550 22 H 3.396976 3.861618 3.390481 4.292075 4.944661 23 O 5.048250 4.262269 2.875088 2.624190 4.941649 24 H 6.184410 5.893254 4.668969 4.845280 6.807878 25 H 5.165109 5.181534 4.212545 4.717390 6.192349 26 H 5.179092 5.190343 4.216856 4.717453 6.199888 11 12 13 14 15 11 H 0.000000 12 O 2.673619 0.000000 13 C 2.928424 1.372551 0.000000 14 C 4.204117 2.359893 1.509719 0.000000 15 C 5.075445 3.726320 2.533738 1.524100 0.000000 16 H 6.023420 4.514055 3.471078 2.158895 1.091423 17 H 4.808980 4.059003 2.807654 2.171684 1.090716 18 H 5.424348 4.063861 2.801511 2.170700 1.090508 19 H 4.896672 2.569372 2.111292 1.094301 2.177313 20 H 4.205699 2.555023 2.113372 1.094262 2.179018 21 O 2.777607 2.269177 1.199020 2.422251 2.857405 22 H 4.285021 2.592484 3.639956 4.541398 5.856593 23 O 6.114962 5.953915 6.952693 8.174049 9.387446 24 H 7.244185 6.104758 7.109075 8.007015 9.251958 25 H 6.158532 4.708839 5.845446 6.610709 7.968120 26 H 6.172953 4.756316 5.585630 6.464760 7.614920 16 17 18 19 20 16 H 0.000000 17 H 1.769000 0.000000 18 H 1.769166 1.759074 0.000000 19 H 2.508427 3.085551 2.541161 0.000000 20 H 2.512696 2.542103 3.086006 1.740780 0.000000 21 O 3.931827 2.853227 2.830905 3.095510 3.110392 22 H 6.577894 6.395620 5.876729 4.205208 4.891959 23 O 10.245265 9.721416 9.304129 8.012408 8.482184 24 H 9.939373 9.842047 9.106342 7.521357 8.383290 25 H 8.589757 8.571874 7.980759 6.113375 6.854780 26 H 8.318913 8.236330 7.393163 5.972424 6.974318 21 22 23 24 25 21 O 0.000000 22 H 4.168540 0.000000 23 O 7.030124 3.874195 0.000000 24 H 7.438525 3.527904 2.482124 0.000000 25 H 6.392002 2.229727 3.098471 1.780399 0.000000 26 H 5.880417 2.248914 3.093190 1.779775 1.762206 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.089036 -2.264380 0.056838 2 6 0 -3.299168 -0.767080 0.153515 3 6 0 -2.118617 0.143448 -0.012821 4 6 0 -0.869261 -0.437422 -0.251277 5 6 0 0.242483 0.365724 -0.412995 6 6 0 0.147124 1.751864 -0.346009 7 6 0 -1.092402 2.329517 -0.104873 8 6 0 -2.221289 1.534392 0.062026 9 1 0 -3.177301 2.005520 0.247523 10 1 0 -1.176758 3.407728 -0.047182 11 1 0 1.029279 2.363919 -0.473990 12 8 0 1.447029 -0.264543 -0.728765 13 6 0 2.537455 -0.083272 0.084873 14 6 0 3.708565 -0.875700 -0.444099 15 6 0 4.972799 -0.711828 0.391209 16 1 0 5.782920 -1.308762 -0.031376 17 1 0 5.294098 0.330064 0.421020 18 1 0 4.809332 -1.034210 1.420070 19 1 0 3.395522 -1.923019 -0.495303 20 1 0 3.869264 -0.569622 -1.482319 21 8 0 2.528508 0.604982 1.066644 22 1 0 -0.785767 -1.514328 -0.312067 23 8 0 -4.406014 -0.310429 0.361600 24 1 0 -4.047267 -2.760709 0.193159 25 1 0 -2.672271 -2.538211 -0.915760 26 1 0 -2.389149 -2.610005 0.822072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5657617 0.3226200 0.2807082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 837.3466995931 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.43D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.285852044 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0040 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18979 -19.13002 -19.11677 -10.31874 -10.26946 Alpha occ. eigenvalues -- -10.25364 -10.19948 -10.19910 -10.19687 -10.19637 Alpha occ. eigenvalues -- -10.19348 -10.19087 -10.18085 -10.17387 -1.12869 Alpha occ. eigenvalues -- -1.05084 -1.04763 -0.88336 -0.80884 -0.79238 Alpha occ. eigenvalues -- -0.76987 -0.74529 -0.69065 -0.65407 -0.62937 Alpha occ. eigenvalues -- -0.60265 -0.53657 -0.52710 -0.51852 -0.50894 Alpha occ. eigenvalues -- -0.49536 -0.48223 -0.47465 -0.45865 -0.45676 Alpha occ. eigenvalues -- -0.44033 -0.43484 -0.41830 -0.40706 -0.39836 Alpha occ. eigenvalues -- -0.39241 -0.38615 -0.38513 -0.37414 -0.36618 Alpha occ. eigenvalues -- -0.36424 -0.33870 -0.30075 -0.27796 -0.26520 Alpha occ. eigenvalues -- -0.26243 Alpha virt. eigenvalues -- -0.07311 -0.03345 -0.01151 -0.00826 0.00444 Alpha virt. eigenvalues -- 0.01102 0.01850 0.02551 0.03146 0.03376 Alpha virt. eigenvalues -- 0.03533 0.04406 0.04974 0.05388 0.06069 Alpha virt. eigenvalues -- 0.06300 0.06849 0.07512 0.07842 0.08181 Alpha virt. eigenvalues -- 0.08666 0.09470 0.09731 0.09980 0.10781 Alpha virt. eigenvalues -- 0.11230 0.11950 0.12797 0.13088 0.13398 Alpha virt. eigenvalues -- 0.13516 0.13879 0.15255 0.15421 0.15662 Alpha virt. eigenvalues -- 0.16035 0.17020 0.17304 0.17416 0.17570 Alpha virt. eigenvalues -- 0.18030 0.19171 0.19331 0.20019 0.20177 Alpha virt. eigenvalues -- 0.20652 0.21115 0.21444 0.21783 0.21859 Alpha virt. eigenvalues -- 0.22845 0.23255 0.23511 0.23678 0.23920 Alpha virt. eigenvalues -- 0.24490 0.25133 0.26004 0.26259 0.26572 Alpha virt. eigenvalues -- 0.26820 0.27606 0.27859 0.28952 0.29347 Alpha virt. eigenvalues -- 0.29485 0.30154 0.30396 0.30910 0.31396 Alpha virt. eigenvalues -- 0.31885 0.32313 0.33106 0.33353 0.34864 Alpha virt. eigenvalues -- 0.35612 0.36490 0.37248 0.37725 0.38029 Alpha virt. eigenvalues -- 0.39641 0.40680 0.41295 0.41696 0.43180 Alpha virt. eigenvalues -- 0.44158 0.46301 0.46876 0.47677 0.48646 Alpha virt. eigenvalues -- 0.49204 0.49740 0.50402 0.51917 0.52328 Alpha virt. eigenvalues -- 0.52805 0.53076 0.53933 0.54363 0.54733 Alpha virt. eigenvalues -- 0.55463 0.57803 0.58647 0.58789 0.59568 Alpha virt. eigenvalues -- 0.60144 0.60635 0.61209 0.61600 0.62086 Alpha virt. eigenvalues -- 0.62452 0.63415 0.64336 0.65173 0.66106 Alpha virt. eigenvalues -- 0.66583 0.67231 0.67969 0.68177 0.68657 Alpha virt. eigenvalues -- 0.68937 0.69601 0.70164 0.70860 0.71785 Alpha virt. eigenvalues -- 0.72643 0.73510 0.73789 0.75629 0.76218 Alpha virt. eigenvalues -- 0.76862 0.78401 0.79380 0.80806 0.81016 Alpha virt. eigenvalues -- 0.81306 0.82139 0.83364 0.83545 0.84787 Alpha virt. eigenvalues -- 0.85379 0.85930 0.86873 0.88144 0.90012 Alpha virt. eigenvalues -- 0.90925 0.93119 0.93428 0.94512 0.96887 Alpha virt. eigenvalues -- 0.98727 0.99722 1.01291 1.02520 1.04238 Alpha virt. eigenvalues -- 1.05416 1.05800 1.06969 1.08480 1.10275 Alpha virt. eigenvalues -- 1.10678 1.11690 1.12033 1.13286 1.13872 Alpha virt. eigenvalues -- 1.14207 1.15941 1.16837 1.17302 1.18371 Alpha virt. eigenvalues -- 1.19063 1.19527 1.21011 1.21755 1.22308 Alpha virt. eigenvalues -- 1.22892 1.22990 1.25730 1.26701 1.28796 Alpha virt. eigenvalues -- 1.29829 1.30844 1.32066 1.33130 1.33482 Alpha virt. eigenvalues -- 1.33761 1.34700 1.35417 1.36563 1.36646 Alpha virt. eigenvalues -- 1.38076 1.40467 1.44254 1.45777 1.45959 Alpha virt. eigenvalues -- 1.47173 1.49564 1.50910 1.52461 1.56075 Alpha virt. eigenvalues -- 1.57416 1.60110 1.62628 1.63772 1.64869 Alpha virt. eigenvalues -- 1.66970 1.68423 1.69075 1.69772 1.71385 Alpha virt. eigenvalues -- 1.72343 1.72606 1.75638 1.76881 1.77729 Alpha virt. eigenvalues -- 1.79859 1.80767 1.81165 1.84497 1.86594 Alpha virt. eigenvalues -- 1.90520 1.91763 1.93142 1.95016 1.97696 Alpha virt. eigenvalues -- 1.99157 2.00835 2.02003 2.05366 2.07702 Alpha virt. eigenvalues -- 2.11288 2.15023 2.15719 2.17277 2.19609 Alpha virt. eigenvalues -- 2.22028 2.23890 2.25283 2.28132 2.29143 Alpha virt. eigenvalues -- 2.30103 2.31382 2.33750 2.34401 2.36568 Alpha virt. eigenvalues -- 2.37359 2.40465 2.41807 2.43036 2.43342 Alpha virt. eigenvalues -- 2.48873 2.50632 2.54563 2.57692 2.60854 Alpha virt. eigenvalues -- 2.61557 2.62701 2.63529 2.64251 2.66154 Alpha virt. eigenvalues -- 2.66762 2.67846 2.68614 2.74757 2.75499 Alpha virt. eigenvalues -- 2.75968 2.78497 2.80009 2.80760 2.81380 Alpha virt. eigenvalues -- 2.84625 2.85160 2.86462 2.87504 2.89088 Alpha virt. eigenvalues -- 2.90946 2.94008 2.96460 2.98583 3.01164 Alpha virt. eigenvalues -- 3.05098 3.08264 3.09434 3.10314 3.11550 Alpha virt. eigenvalues -- 3.16423 3.19058 3.20011 3.21092 3.22818 Alpha virt. eigenvalues -- 3.24957 3.27079 3.27722 3.28339 3.29091 Alpha virt. eigenvalues -- 3.29496 3.31294 3.33387 3.34618 3.35284 Alpha virt. eigenvalues -- 3.36024 3.36808 3.37496 3.40521 3.41507 Alpha virt. eigenvalues -- 3.42448 3.43954 3.44153 3.46368 3.46830 Alpha virt. eigenvalues -- 3.47933 3.48514 3.50402 3.51480 3.53643 Alpha virt. eigenvalues -- 3.54621 3.54865 3.56348 3.57264 3.59061 Alpha virt. eigenvalues -- 3.60086 3.60742 3.61282 3.62742 3.65041 Alpha virt. eigenvalues -- 3.66389 3.67795 3.68767 3.69706 3.69833 Alpha virt. eigenvalues -- 3.74495 3.75828 3.78708 3.79561 3.80168 Alpha virt. eigenvalues -- 3.81340 3.85607 3.90391 3.91765 3.94396 Alpha virt. eigenvalues -- 3.97397 3.99575 4.02548 4.05692 4.11108 Alpha virt. eigenvalues -- 4.14964 4.18993 4.20002 4.21129 4.22473 Alpha virt. eigenvalues -- 4.23592 4.30150 4.35824 4.37288 4.48085 Alpha virt. eigenvalues -- 4.52555 4.58061 4.65288 4.80282 4.90710 Alpha virt. eigenvalues -- 5.07899 5.08462 5.14967 5.27836 5.32574 Alpha virt. eigenvalues -- 5.39624 5.48420 5.86307 6.05264 6.11481 Alpha virt. eigenvalues -- 6.79353 6.81368 6.86651 6.87151 6.98219 Alpha virt. eigenvalues -- 7.00263 7.04046 7.05124 7.17297 7.22155 Alpha virt. eigenvalues -- 7.25282 7.25980 7.28919 7.42090 7.51191 Alpha virt. eigenvalues -- 23.67482 23.90793 23.93772 24.00684 24.01935 Alpha virt. eigenvalues -- 24.03744 24.08114 24.10796 24.15835 24.18326 Alpha virt. eigenvalues -- 24.21355 50.00641 50.02075 50.04986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.601454 -0.330503 0.191119 -0.344828 0.165087 0.018745 2 C -0.330503 6.806230 -1.506682 1.748707 -0.438452 0.029291 3 C 0.191119 -1.506682 7.926780 -1.294627 0.281247 -0.615635 4 C -0.344828 1.748707 -1.294627 16.696001 -3.665970 -2.902613 5 C 0.165087 -0.438452 0.281247 -3.665970 10.442004 -0.819567 6 C 0.018745 0.029291 -0.615635 -2.902613 -0.819567 8.938627 7 C -0.013810 0.032785 0.164040 -0.417280 0.214261 -0.357755 8 C 0.005925 -0.856232 0.231662 -2.517402 -0.412136 0.818419 9 H 0.004178 0.000632 -0.074252 0.013038 -0.001404 0.030673 10 H 0.000106 0.001151 0.020112 -0.023615 0.019664 -0.062942 11 H 0.000230 0.000421 -0.002055 0.033463 -0.141881 0.496282 12 O -0.001608 0.025487 0.017421 -0.562794 0.601221 -0.006892 13 C 0.005969 -0.037411 -0.075228 -0.539868 -0.032524 0.399933 14 C -0.000397 -0.001094 -0.009620 0.131255 -0.063430 -0.106075 15 C 0.000130 -0.000973 -0.007089 -0.028184 -0.028693 0.010093 16 H -0.000001 0.000006 0.000096 0.000236 0.001599 -0.000466 17 H 0.000001 -0.000004 0.000027 0.002965 0.002129 -0.004332 18 H 0.000002 -0.000001 -0.000094 -0.001599 -0.001421 0.002841 19 H 0.000043 -0.000061 0.002652 0.024960 -0.016316 -0.009329 20 H -0.000001 0.000040 -0.000759 -0.002412 -0.000582 0.007515 21 O -0.000151 -0.002907 -0.015081 -0.091378 -0.003755 0.064522 22 H -0.022651 0.028120 -0.133377 0.352131 0.056298 0.031793 23 O -0.015179 0.254736 -0.097283 -0.194072 0.028113 -0.007567 24 H 0.435977 -0.044725 0.000690 -0.010917 -0.004021 -0.000441 25 H 0.379350 -0.008953 -0.034989 0.006230 0.023601 -0.001320 26 H 0.388499 -0.028974 -0.019431 0.009397 0.008941 0.002381 7 8 9 10 11 12 1 C -0.013810 0.005925 0.004178 0.000106 0.000230 -0.001608 2 C 0.032785 -0.856232 0.000632 0.001151 0.000421 0.025487 3 C 0.164040 0.231662 -0.074252 0.020112 -0.002055 0.017421 4 C -0.417280 -2.517402 0.013038 -0.023615 0.033463 -0.562794 5 C 0.214261 -0.412136 -0.001404 0.019664 -0.141881 0.601221 6 C -0.357755 0.818419 0.030673 -0.062942 0.496282 -0.006892 7 C 6.519408 -0.217826 -0.087416 0.439475 -0.067911 -0.043778 8 C -0.217826 8.457116 0.453547 -0.056863 0.033088 -0.054587 9 H -0.087416 0.453547 0.535911 -0.005534 -0.000353 0.000263 10 H 0.439475 -0.056863 -0.005534 0.579818 -0.005594 -0.000584 11 H -0.067911 0.033088 -0.000353 -0.005594 0.561740 -0.002380 12 O -0.043778 -0.054587 0.000263 -0.000584 -0.002380 8.371848 13 C -0.005234 0.073880 -0.000022 0.000136 0.002644 0.272032 14 C -0.006709 -0.008250 0.000027 -0.000140 -0.002942 -0.157483 15 C 0.005549 0.001386 -0.000000 0.000003 -0.000451 0.001323 16 H -0.000116 -0.000009 0.000000 -0.000000 -0.000001 -0.000536 17 H -0.000500 0.000011 -0.000000 -0.000000 0.000019 -0.000022 18 H 0.000506 0.000012 -0.000000 0.000000 0.000001 0.000145 19 H -0.001111 0.000480 -0.000000 -0.000000 0.000026 0.005486 20 H 0.000420 0.000045 -0.000000 0.000000 -0.000014 0.003834 21 O 0.006513 0.003350 0.000016 -0.000011 -0.007966 -0.084325 22 H -0.002418 0.019631 -0.000398 0.000121 -0.000312 0.001179 23 O 0.029748 0.168126 0.006774 0.000178 0.000006 0.000023 24 H 0.001520 0.000774 -0.000023 -0.000000 -0.000000 0.000010 25 H 0.001006 0.000546 0.000009 -0.000001 0.000000 -0.000060 26 H -0.001292 0.004926 0.000005 -0.000001 0.000001 -0.000008 13 14 15 16 17 18 1 C 0.005969 -0.000397 0.000130 -0.000001 0.000001 0.000002 2 C -0.037411 -0.001094 -0.000973 0.000006 -0.000004 -0.000001 3 C -0.075228 -0.009620 -0.007089 0.000096 0.000027 -0.000094 4 C -0.539868 0.131255 -0.028184 0.000236 0.002965 -0.001599 5 C -0.032524 -0.063430 -0.028693 0.001599 0.002129 -0.001421 6 C 0.399933 -0.106075 0.010093 -0.000466 -0.004332 0.002841 7 C -0.005234 -0.006709 0.005549 -0.000116 -0.000500 0.000506 8 C 0.073880 -0.008250 0.001386 -0.000009 0.000011 0.000012 9 H -0.000022 0.000027 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000136 -0.000140 0.000003 -0.000000 -0.000000 0.000000 11 H 0.002644 -0.002942 -0.000451 -0.000001 0.000019 0.000001 12 O 0.272032 -0.157483 0.001323 -0.000536 -0.000022 0.000145 13 C 5.155395 0.119288 0.013500 0.019854 -0.004186 -0.002179 14 C 0.119288 5.181962 0.231971 -0.040629 -0.049326 -0.053861 15 C 0.013500 0.231971 5.128938 0.394065 0.430161 0.432125 16 H 0.019854 -0.040629 0.394065 0.573383 -0.029312 -0.028786 17 H -0.004186 -0.049326 0.430161 -0.029312 0.549794 -0.027720 18 H -0.002179 -0.053861 0.432125 -0.028786 -0.027720 0.545062 19 H -0.045109 0.427559 -0.038698 -0.004921 0.006843 -0.005349 20 H -0.027926 0.410119 -0.037712 -0.004683 -0.005589 0.006724 21 O 0.432759 0.042828 -0.025938 0.001084 -0.002136 -0.001131 22 H 0.005204 -0.001314 0.000271 -0.000000 0.000000 0.000002 23 O 0.000218 0.000007 -0.000002 0.000000 0.000000 0.000000 24 H -0.000045 -0.000005 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000303 0.000035 -0.000006 0.000000 0.000000 -0.000000 26 H 0.000511 -0.000108 0.000004 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000043 -0.000001 -0.000151 -0.022651 -0.015179 0.435977 2 C -0.000061 0.000040 -0.002907 0.028120 0.254736 -0.044725 3 C 0.002652 -0.000759 -0.015081 -0.133377 -0.097283 0.000690 4 C 0.024960 -0.002412 -0.091378 0.352131 -0.194072 -0.010917 5 C -0.016316 -0.000582 -0.003755 0.056298 0.028113 -0.004021 6 C -0.009329 0.007515 0.064522 0.031793 -0.007567 -0.000441 7 C -0.001111 0.000420 0.006513 -0.002418 0.029748 0.001520 8 C 0.000480 0.000045 0.003350 0.019631 0.168126 0.000774 9 H -0.000000 -0.000000 0.000016 -0.000398 0.006774 -0.000023 10 H -0.000000 0.000000 -0.000011 0.000121 0.000178 -0.000000 11 H 0.000026 -0.000014 -0.007966 -0.000312 0.000006 -0.000000 12 O 0.005486 0.003834 -0.084325 0.001179 0.000023 0.000010 13 C -0.045109 -0.027926 0.432759 0.005204 0.000218 -0.000045 14 C 0.427559 0.410119 0.042828 -0.001314 0.000007 -0.000005 15 C -0.038698 -0.037712 -0.025938 0.000271 -0.000002 0.000000 16 H -0.004921 -0.004683 0.001084 -0.000000 0.000000 -0.000000 17 H 0.006843 -0.005589 -0.002136 0.000000 0.000000 -0.000000 18 H -0.005349 0.006724 -0.001131 0.000002 0.000000 0.000000 19 H 0.561125 -0.034692 -0.002310 -0.000010 0.000000 0.000000 20 H -0.034692 0.558057 -0.001481 0.000023 -0.000000 0.000000 21 O -0.002310 -0.001481 8.080163 -0.000369 -0.000009 0.000000 22 H -0.000010 0.000023 -0.000369 0.564416 0.000420 0.000188 23 O 0.000000 -0.000000 -0.000009 0.000420 8.271362 0.004610 24 H 0.000000 0.000000 0.000000 0.000188 0.004610 0.505627 25 H 0.000000 -0.000000 -0.000005 -0.001293 0.002477 -0.020854 26 H 0.000000 0.000000 0.000021 -0.001510 0.002208 -0.020641 25 26 1 C 0.379350 0.388499 2 C -0.008953 -0.028974 3 C -0.034989 -0.019431 4 C 0.006230 0.009397 5 C 0.023601 0.008941 6 C -0.001320 0.002381 7 C 0.001006 -0.001292 8 C 0.000546 0.004926 9 H 0.000009 0.000005 10 H -0.000001 -0.000001 11 H 0.000000 0.000001 12 O -0.000060 -0.000008 13 C -0.000303 0.000511 14 C 0.000035 -0.000108 15 C -0.000006 0.000004 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 H -0.000000 -0.000000 19 H 0.000000 0.000000 20 H -0.000000 0.000000 21 O -0.000005 0.000021 22 H -0.001293 -0.001510 23 O 0.002477 0.002208 24 H -0.020854 -0.020641 25 H 0.544859 -0.034190 26 H -0.034190 0.545057 Mulliken charges: 1 1 C -0.467688 2 C 0.329365 3 C 1.050356 4 C -0.420825 5 C -0.214014 6 C 0.043817 7 C -0.192077 8 C -0.149619 9 H 0.124328 10 H 0.094521 11 H 0.103940 12 O -0.385215 13 C 0.268710 14 C -0.043668 15 C -0.481773 16 H 0.119136 17 H 0.131177 18 H 0.134722 19 H 0.128733 20 H 0.129074 21 O -0.392303 22 H 0.103856 23 O -0.454893 24 H 0.152276 25 H 0.143862 26 H 0.144202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027349 2 C 0.329365 3 C 1.050356 4 C -0.316969 5 C -0.214014 6 C 0.147757 7 C -0.097555 8 C -0.025291 12 O -0.385215 13 C 0.268710 14 C 0.214140 15 C -0.096738 21 O -0.392303 23 O -0.454893 Electronic spatial extent (au): = 3857.8290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2497 Y= -1.4712 Z= -1.8450 Tot= 4.0161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5894 YY= -72.2225 ZZ= -86.8946 XY= -1.6780 XZ= -2.8486 YZ= -1.8570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3539 YY= 12.0130 ZZ= -2.6591 XY= -1.6780 XZ= -2.8486 YZ= -1.8570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 141.6154 YYY= 6.7886 ZZZ= 1.0681 XYY= -11.4735 XXY= -17.8032 XXZ= -24.6318 XZZ= -1.3323 YZZ= -6.9880 YYZ= 0.0376 XYZ= -6.6094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4477.5968 YYYY= -817.4730 ZZZZ= -205.5178 XXXY= -37.4973 XXXZ= 3.8132 YYYX= 9.3025 YYYZ= 2.2121 ZZZX= -8.5732 ZZZY= 1.0711 XXYY= -760.4284 XXZZ= -728.2264 YYZZ= -189.6314 XXYZ= -2.5667 YYXZ= -9.0329 ZZXY= 3.6261 N-N= 8.373466995931D+02 E-N=-3.196818803961D+03 KE= 6.497007638805D+02 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 -0.000657356 -0.000026968 -0.000951571 2 6 -0.003252275 0.000129840 0.009161006 3 6 0.003097841 -0.000044275 -0.007884340 4 6 -0.001118307 -0.000108331 0.002355294 5 6 0.003395025 0.000095227 0.001885471 6 6 0.000998835 0.000037524 -0.002625420 7 6 -0.002503223 -0.000077316 -0.002241715 8 6 -0.001516019 0.000096620 0.002863772 9 1 -0.002342587 0.000006577 -0.002808931 10 1 -0.000252936 -0.000013610 -0.000083757 11 1 0.000153874 0.000022576 -0.000300459 12 8 0.000327059 0.000194284 -0.000787916 13 6 0.000211029 -0.000497708 0.000401308 14 6 0.000088067 0.000018918 0.000093839 15 6 0.000028944 0.000002494 -0.000046893 16 1 0.000008055 -0.000001866 0.000015207 17 1 -0.000041361 0.000011973 -0.000034974 18 1 0.000013809 -0.000014230 0.000022284 19 1 0.000053773 -0.000000621 -0.000084256 20 1 0.000013801 -0.000011732 0.000004635 21 8 0.000047705 0.000235830 -0.000419102 22 1 0.005189878 -0.000032423 0.001623182 23 8 -0.000574488 -0.000049115 0.000142852 24 1 0.000023697 0.000007341 0.000415019 25 1 -0.000750403 0.000011014 -0.000405250 26 1 -0.000642439 0.000007977 -0.000309285 ------------------------------------------------------------------- Cartesian Forces: Max 0.009161006 RMS 0.001845294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018649906 RMS 0.002628392 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00447 0.00567 0.00637 0.00646 0.00764 Eigenvalues --- 0.00974 0.01706 0.01749 0.02055 0.02136 Eigenvalues --- 0.02169 0.02181 0.02214 0.02218 0.02226 Eigenvalues --- 0.02228 0.02276 0.04004 0.05234 0.05568 Eigenvalues --- 0.05642 0.07204 0.07365 0.09693 0.12955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21890 0.22000 0.23477 0.23489 0.24942 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.29975 0.30847 0.31379 0.32362 Eigenvalues --- 0.34320 0.34325 0.34456 0.34470 0.34649 Eigenvalues --- 0.34730 0.34754 0.35078 0.35629 0.35772 Eigenvalues --- 0.35776 0.35839 0.42479 0.42930 0.46347 Eigenvalues --- 0.46365 0.46748 0.47325 0.48428 0.50490 Eigenvalues --- 0.97500 1.05317 RFO step: Lambda=-3.43206629D-03 EMin= 4.47148678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07768411 RMS(Int)= 0.00142461 Iteration 2 RMS(Cart)= 0.00261289 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00125 0.00000 0.00401 0.00401 2.86706 R2 2.05549 -0.00016 0.00000 -0.00044 -0.00044 2.05505 R3 2.06545 -0.00021 0.00000 -0.00059 -0.00059 2.06486 R4 2.06567 -0.00019 0.00000 -0.00056 -0.00056 2.06511 R5 2.83486 0.00123 0.00000 0.00376 0.00376 2.83862 R6 2.29657 0.00057 0.00000 0.00058 0.00058 2.29715 R7 2.64235 0.00479 0.00000 0.01067 0.01067 2.65302 R8 2.63945 -0.00284 0.00000 -0.00619 -0.00619 2.63326 R9 2.60972 0.00212 0.00000 0.00465 0.00465 2.61437 R10 2.04439 -0.00194 0.00000 -0.00538 -0.00538 2.03901 R11 2.62867 -0.00271 0.00000 -0.00563 -0.00563 2.62304 R12 2.63742 0.00109 0.00000 0.00234 0.00234 2.63976 R13 2.62410 0.00191 0.00000 0.00370 0.00370 2.62781 R14 2.04334 0.00001 0.00000 0.00002 0.00002 2.04336 R15 2.62833 -0.00175 0.00000 -0.00404 -0.00403 2.62429 R16 2.04666 -0.00010 0.00000 -0.00028 -0.00028 2.04638 R17 2.04434 0.00035 0.00000 0.00097 0.00097 2.04531 R18 2.59374 0.00048 0.00000 0.00094 0.00094 2.59468 R19 2.85296 0.00014 0.00000 0.00045 0.00045 2.85340 R20 2.26582 -0.00045 0.00000 -0.00042 -0.00042 2.26540 R21 2.88013 0.00001 0.00000 0.00002 0.00002 2.88016 R22 2.06793 0.00005 0.00000 0.00016 0.00016 2.06809 R23 2.06786 -0.00001 0.00000 -0.00002 -0.00002 2.06784 R24 2.06249 -0.00000 0.00000 -0.00001 -0.00001 2.06248 R25 2.06115 -0.00005 0.00000 -0.00014 -0.00014 2.06101 R26 2.06076 0.00000 0.00000 0.00001 0.00001 2.06077 A1 1.89734 -0.00105 0.00000 -0.00878 -0.00877 1.88857 A2 1.93613 0.00089 0.00000 0.00661 0.00658 1.94272 A3 1.93544 0.00071 0.00000 0.00553 0.00550 1.94094 A4 1.91040 -0.00030 0.00000 -0.00406 -0.00405 1.90636 A5 1.90926 -0.00021 0.00000 -0.00351 -0.00351 1.90575 A6 1.87506 -0.00004 0.00000 0.00415 0.00409 1.87914 A7 2.07558 0.00542 0.00000 0.02137 0.02137 2.09695 A8 2.10435 -0.00290 0.00000 -0.01145 -0.01146 2.09289 A9 2.10325 -0.00251 0.00000 -0.00992 -0.00992 2.09333 A10 2.05999 0.01865 0.00000 0.07346 0.07346 2.13345 A11 2.14201 -0.01728 0.00000 -0.06832 -0.06832 2.07369 A12 2.08118 -0.00137 0.00000 -0.00514 -0.00514 2.07604 A13 2.09170 0.00062 0.00000 0.00397 0.00397 2.09567 A14 2.08525 0.00488 0.00000 0.02978 0.02978 2.11503 A15 2.10621 -0.00550 0.00000 -0.03375 -0.03375 2.07246 A16 2.11612 -0.00107 0.00000 -0.00359 -0.00359 2.11253 A17 2.04727 0.00034 0.00000 0.00098 0.00098 2.04825 A18 2.11772 0.00073 0.00000 0.00252 0.00252 2.12024 A19 2.07611 -0.00011 0.00000 -0.00117 -0.00117 2.07495 A20 2.09720 -0.00029 0.00000 -0.00152 -0.00153 2.09567 A21 2.10985 0.00040 0.00000 0.00270 0.00270 2.11255 A22 2.10311 0.00143 0.00000 0.00479 0.00480 2.10791 A23 2.08623 -0.00046 0.00000 -0.00085 -0.00085 2.08538 A24 2.09384 -0.00097 0.00000 -0.00395 -0.00395 2.08990 A25 2.09812 0.00050 0.00000 0.00113 0.00113 2.09924 A26 2.10347 -0.00397 0.00000 -0.02333 -0.02333 2.08014 A27 2.08159 0.00347 0.00000 0.02221 0.02221 2.10380 A28 2.08507 0.00036 0.00000 0.00142 0.00142 2.08648 A29 1.91691 0.00008 0.00000 0.00033 0.00033 1.91724 A30 2.15948 0.00008 0.00000 0.00031 0.00031 2.15979 A31 2.20678 -0.00016 0.00000 -0.00064 -0.00064 2.20614 A32 1.97685 -0.00001 0.00000 0.00001 0.00001 1.97686 A33 1.87218 0.00007 0.00000 0.00079 0.00079 1.87297 A34 1.87500 -0.00000 0.00000 -0.00011 -0.00011 1.87489 A35 1.94533 -0.00005 0.00000 -0.00032 -0.00032 1.94501 A36 1.94777 -0.00001 0.00000 -0.00031 -0.00031 1.94746 A37 1.83933 0.00000 0.00000 -0.00003 -0.00003 1.83930 A38 1.92271 0.00002 0.00000 0.00018 0.00018 1.92289 A39 1.94125 -0.00005 0.00000 -0.00038 -0.00038 1.94086 A40 1.94009 0.00003 0.00000 0.00025 0.00025 1.94034 A41 1.89060 0.00001 0.00000 -0.00003 -0.00003 1.89057 A42 1.89112 -0.00001 0.00000 0.00013 0.00013 1.89126 A43 1.87629 -0.00001 0.00000 -0.00015 -0.00015 1.87614 D1 -3.13347 -0.00006 0.00000 -0.00619 -0.00619 -3.13965 D2 0.00735 0.00000 0.00000 -0.00006 -0.00006 0.00729 D3 -1.03201 -0.00055 0.00000 -0.01276 -0.01279 -1.04480 D4 2.10880 -0.00049 0.00000 -0.00663 -0.00665 2.10214 D5 1.05011 0.00044 0.00000 0.00036 0.00038 1.05049 D6 -2.09226 0.00050 0.00000 0.00649 0.00652 -2.08574 D7 -0.00000 0.00001 0.00000 0.00137 0.00137 0.00137 D8 -3.14079 0.00002 0.00000 0.00173 0.00173 -3.13906 D9 -3.14081 -0.00005 0.00000 -0.00476 -0.00476 3.13761 D10 0.00158 -0.00004 0.00000 -0.00440 -0.00440 -0.00282 D11 3.13922 -0.00001 0.00000 -0.00050 -0.00049 3.13873 D12 0.00303 0.00002 0.00000 0.00038 0.00040 0.00343 D13 -0.00314 -0.00003 0.00000 -0.00088 -0.00088 -0.00403 D14 -3.13934 0.00001 0.00000 0.00001 0.00002 -3.13932 D15 -3.13771 -0.00001 0.00000 -0.00085 -0.00083 -3.13854 D16 0.00123 0.00000 0.00000 -0.00021 -0.00020 0.00103 D17 0.00470 -0.00001 0.00000 -0.00052 -0.00052 0.00418 D18 -3.13955 0.00000 0.00000 0.00012 0.00011 -3.13944 D19 -0.00209 0.00004 0.00000 0.00128 0.00128 -0.00081 D20 -3.07550 0.00005 0.00000 0.00272 0.00272 -3.07278 D21 3.13404 0.00004 0.00000 0.00058 0.00060 3.13464 D22 0.06063 0.00005 0.00000 0.00203 0.00204 0.06267 D23 0.00572 -0.00001 0.00000 -0.00027 -0.00027 0.00545 D24 3.14026 0.00000 0.00000 0.00034 0.00034 3.14061 D25 3.07638 -0.00005 0.00000 -0.00185 -0.00184 3.07453 D26 -0.07226 -0.00003 0.00000 -0.00124 -0.00123 -0.07350 D27 -2.14669 0.00009 0.00000 0.00537 0.00537 -2.14133 D28 1.06314 0.00018 0.00000 0.00707 0.00707 1.07021 D29 -0.00412 -0.00004 0.00000 -0.00116 -0.00117 -0.00529 D30 3.13765 -0.00000 0.00000 -0.00003 -0.00003 3.13762 D31 -3.13861 -0.00005 0.00000 -0.00176 -0.00177 -3.14038 D32 0.00316 -0.00002 0.00000 -0.00063 -0.00063 0.00253 D33 -0.00105 0.00004 0.00000 0.00153 0.00153 0.00048 D34 -3.14002 0.00003 0.00000 0.00097 0.00097 -3.13905 D35 3.14037 0.00000 0.00000 0.00039 0.00039 3.14075 D36 0.00139 -0.00000 0.00000 -0.00017 -0.00017 0.00122 D37 3.12601 0.00029 0.00000 0.01210 0.01210 3.13811 D38 -0.01103 0.00028 0.00000 0.01160 0.01160 0.00057 D39 3.12494 -0.00001 0.00000 -0.00077 -0.00077 3.12417 D40 -1.00429 -0.00002 0.00000 -0.00060 -0.00060 -1.00489 D41 0.96584 0.00001 0.00000 -0.00031 -0.00031 0.96553 D42 -0.02137 0.00000 0.00000 -0.00025 -0.00025 -0.02162 D43 2.13259 -0.00002 0.00000 -0.00008 -0.00008 2.13251 D44 -2.18047 0.00002 0.00000 0.00021 0.00021 -2.18026 D45 3.13574 0.00003 0.00000 0.00062 0.00062 3.13636 D46 -1.05087 0.00002 0.00000 0.00046 0.00046 -1.05041 D47 1.03926 0.00001 0.00000 0.00018 0.00018 1.03943 D48 1.02255 -0.00002 0.00000 -0.00018 -0.00018 1.02237 D49 3.11913 -0.00003 0.00000 -0.00035 -0.00035 3.11878 D50 -1.07393 -0.00004 0.00000 -0.00063 -0.00063 -1.07456 D51 -1.02876 0.00002 0.00000 0.00026 0.00026 -1.02850 D52 1.06782 0.00001 0.00000 0.00010 0.00010 1.06791 D53 -3.12524 -0.00001 0.00000 -0.00018 -0.00018 -3.12543 Item Value Threshold Converged? Maximum Force 0.018650 0.000450 NO RMS Force 0.002628 0.000300 NO Maximum Displacement 0.343159 0.001800 NO RMS Displacement 0.078511 0.001200 NO Predicted change in Energy=-1.742158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140451 0.012429 0.025261 2 6 0 -0.020902 0.012106 1.537727 3 6 0 1.333446 0.005398 2.187416 4 6 0 2.522268 0.000896 1.440649 5 6 0 3.746143 -0.001801 2.085701 6 6 0 3.824783 0.000831 3.471520 7 6 0 2.647233 -0.000372 4.211162 8 6 0 1.410890 0.002169 3.578720 9 1 0 0.496738 0.003589 4.158172 10 1 0 2.697308 -0.002086 5.292900 11 1 0 4.789713 -0.002262 3.959485 12 8 0 4.891355 0.079060 1.289910 13 6 0 5.844672 -0.905574 1.373217 14 6 0 6.977783 -0.603963 0.421873 15 6 0 8.095100 -1.639489 0.468859 16 1 0 8.882480 -1.376035 -0.239527 17 1 0 8.535821 -1.699350 1.464691 18 1 0 7.722739 -2.632505 0.214920 19 1 0 6.548152 -0.524257 -0.581492 20 1 0 7.347451 0.398096 0.659813 21 8 0 5.759741 -1.854962 2.100239 22 1 0 2.504350 0.005280 0.361808 23 8 0 -1.023511 0.011647 2.225082 24 1 0 -1.197027 0.019711 -0.232071 25 1 0 0.342199 0.890292 -0.411025 26 1 0 0.328849 -0.874010 -0.408579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517184 0.000000 3 C 2.616742 1.502131 0.000000 4 C 3.015548 2.545047 1.403915 0.000000 5 C 4.399003 3.806717 2.414851 1.383463 0.000000 6 C 5.253562 4.304530 2.802803 2.412671 1.388051 7 C 5.029226 3.777083 2.412803 2.773330 2.392737 8 C 3.877349 2.493146 1.393461 2.409670 2.771737 9 H 4.181752 2.671097 2.141020 3.389353 3.854063 10 H 5.983403 4.635751 3.391785 3.856227 3.374342 11 H 6.307524 5.385827 3.884079 3.389078 2.144786 12 O 5.188723 4.918959 3.670103 2.375164 1.396901 13 C 6.203338 5.939205 4.673751 3.444503 2.393379 14 C 7.155871 7.113808 5.945334 4.610355 3.684348 15 C 8.411296 8.351031 7.167918 5.889965 4.920327 16 H 9.132975 9.184540 8.048995 6.720954 5.803203 17 H 8.959901 8.726506 7.436578 6.249338 5.119408 18 H 8.298277 8.289014 7.188347 5.956686 5.121888 19 H 6.737477 6.923240 5.927946 4.535701 3.903605 20 H 7.524630 7.430500 6.217397 4.904066 3.893904 21 O 6.527247 6.100672 4.802148 3.789525 2.736602 22 H 2.666137 2.785629 2.168839 1.078999 2.124595 23 O 2.370445 1.215599 2.357266 3.631528 4.771709 24 H 1.087486 2.124974 3.501060 4.078174 5.459621 25 H 1.092676 2.168107 2.918477 2.995400 4.314662 26 H 1.092810 2.166941 2.919206 2.999365 4.319731 6 7 8 9 10 6 C 0.000000 7 C 1.390575 0.000000 8 C 2.416273 1.388717 0.000000 9 H 3.398144 2.151151 1.082331 0.000000 10 H 2.142110 1.082898 2.143200 2.475913 0.000000 11 H 1.081300 2.157213 3.400213 4.297574 2.481160 12 O 2.429633 3.684577 4.166317 5.248360 4.565563 13 C 3.050311 4.370005 5.034547 6.097782 5.107457 14 C 4.428039 5.785906 6.428326 7.505531 6.512422 15 C 5.471949 6.809610 7.552810 8.604989 7.422171 16 H 6.422455 7.783276 8.503124 9.568897 8.411412 17 H 5.395540 6.716033 7.624233 8.647641 7.184994 18 H 5.721360 6.975589 7.622079 8.643687 7.613144 19 H 4.911147 6.201706 6.631436 7.704716 7.043448 20 H 4.524676 5.904482 6.627181 7.702364 6.576433 21 O 3.011385 4.193234 4.954528 5.948823 4.796325 22 H 3.378442 3.852009 3.397673 4.294519 4.934872 23 O 5.005965 4.173610 2.785450 2.459281 4.822467 24 H 6.239834 5.875463 4.617756 4.705671 6.759559 25 H 5.290906 5.241286 4.224799 4.657004 6.235194 26 H 5.295476 5.242152 4.223393 4.653341 6.235119 11 12 13 14 15 11 H 0.000000 12 O 2.672747 0.000000 13 C 2.935591 1.373047 0.000000 14 C 4.202903 2.360761 1.509956 0.000000 15 C 5.078441 3.727133 2.533954 1.524112 0.000000 16 H 6.022433 4.515037 3.471391 2.159031 1.091415 17 H 4.810138 4.058993 2.807264 2.171365 1.090641 18 H 5.435310 4.065087 2.801978 2.170892 1.090513 19 H 4.897455 2.571209 2.112149 1.094384 2.177160 20 H 4.194060 2.555624 2.113491 1.094254 2.178806 21 O 2.798258 2.269619 1.198796 2.421887 2.856874 22 H 4.262185 2.562149 3.606986 4.515128 5.828654 23 O 6.066459 5.988717 6.981325 8.225038 9.431841 24 H 7.308262 6.276013 7.281389 8.224605 9.465087 25 H 6.299079 4.924032 6.056885 6.852554 8.202528 26 H 6.303906 4.960813 5.796558 6.706034 7.853057 16 17 18 19 20 16 H 0.000000 17 H 1.768916 0.000000 18 H 1.769248 1.758922 0.000000 19 H 2.508297 3.085212 2.541384 0.000000 20 H 2.512503 2.541521 3.085987 1.740819 0.000000 21 O 3.931332 2.852149 2.830612 3.095811 3.109970 22 H 6.553638 6.364020 5.849022 4.185995 4.868134 23 O 10.301874 9.740971 9.355703 8.092844 8.524811 24 H 10.175688 10.028085 9.316452 7.772117 8.599229 25 H 8.837537 8.795453 8.202090 6.367407 7.103696 26 H 8.570018 8.458410 7.625658 6.231529 7.212522 21 22 23 24 25 21 O 0.000000 22 H 4.132821 0.000000 23 O 7.036499 3.989691 0.000000 24 H 7.573024 3.748746 2.463285 0.000000 25 H 6.572110 2.460776 3.096165 1.777401 0.000000 26 H 6.062262 2.469707 3.090216 1.777130 1.764355 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.253120 -2.243114 0.074739 2 6 0 -3.338847 -0.730179 0.149086 3 6 0 -2.102304 0.104904 -0.024107 4 6 0 -0.840779 -0.464675 -0.258869 5 6 0 0.268310 0.347408 -0.415112 6 6 0 0.159097 1.729371 -0.344855 7 6 0 -1.089502 2.293288 -0.106745 8 6 0 -2.212427 1.491896 0.052454 9 1 0 -3.182838 1.934963 0.235309 10 1 0 -1.185157 3.370261 -0.046358 11 1 0 1.036450 2.349215 -0.468361 12 8 0 1.479356 -0.273573 -0.729886 13 6 0 2.565837 -0.093485 0.090105 14 6 0 3.748498 -0.861523 -0.449706 15 6 0 5.008595 -0.695981 0.391526 16 1 0 5.827615 -1.274395 -0.039553 17 1 0 5.315724 0.349380 0.440431 18 1 0 4.847249 -1.038452 1.414219 19 1 0 3.449845 -1.911990 -0.520419 20 1 0 3.907824 -0.534910 -1.481855 21 8 0 2.546405 0.576874 1.083762 22 1 0 -0.714566 -1.534103 -0.326930 23 8 0 -4.409756 -0.193053 0.354824 24 1 0 -4.251547 -2.647728 0.223252 25 1 0 -2.872162 -2.572069 -0.895107 26 1 0 -2.586629 -2.639618 0.844679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6080233 0.3159030 0.2771071 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.4751579656 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.68D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.001604 0.000417 0.003486 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287312724 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0040 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 0.001063321 0.000133650 0.000830326 2 6 -0.001243021 -0.000588104 0.001413066 3 6 0.003539469 0.000124636 -0.005751595 4 6 -0.004913164 -0.000016882 0.001731221 5 6 0.000322661 -0.000106734 0.000751856 6 6 0.000164452 -0.000031852 -0.000113141 7 6 -0.000577987 0.000017483 0.000085918 8 6 0.000995992 0.000012402 0.003792466 9 1 -0.000326925 0.000017270 -0.001218409 10 1 0.000242110 -0.000014093 0.000164789 11 1 -0.000002411 -0.000011822 0.000194053 12 8 -0.000620719 0.000297749 -0.000361730 13 6 0.000038899 -0.000413034 0.000339653 14 6 -0.000036122 0.000101921 -0.000021558 15 6 -0.000015900 -0.000028052 0.000005824 16 1 -0.000010672 0.000011244 0.000001129 17 1 0.000000483 -0.000004535 0.000005605 18 1 0.000003678 -0.000002086 0.000005719 19 1 0.000015736 0.000010431 -0.000010030 20 1 -0.000000215 -0.000007008 0.000002486 21 8 -0.000113717 0.000220812 -0.000162119 22 1 0.000289436 0.000003659 -0.002022380 23 8 -0.000026450 0.000232826 0.000088216 24 1 -0.000142419 0.000006388 -0.000087631 25 1 0.000683922 0.000100904 0.000131669 26 1 0.000669564 -0.000067175 0.000204597 ------------------------------------------------------------------- Cartesian Forces: Max 0.005751595 RMS 0.001148517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005139663 RMS 0.000863001 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-03 DEPred=-1.74D-03 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6936D-01 Trust test= 8.38D-01 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00567 0.00637 0.00647 0.00764 Eigenvalues --- 0.00975 0.01704 0.01748 0.02053 0.02136 Eigenvalues --- 0.02170 0.02181 0.02213 0.02218 0.02224 Eigenvalues --- 0.02228 0.02275 0.04004 0.05236 0.05569 Eigenvalues --- 0.05641 0.07177 0.07413 0.09692 0.12955 Eigenvalues --- 0.14766 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16097 Eigenvalues --- 0.21888 0.21947 0.22384 0.23477 0.23658 Eigenvalues --- 0.24940 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.29506 0.29975 0.31169 0.31379 0.33099 Eigenvalues --- 0.34320 0.34325 0.34460 0.34489 0.34649 Eigenvalues --- 0.34730 0.34754 0.35080 0.35630 0.35776 Eigenvalues --- 0.35839 0.36420 0.42658 0.43488 0.46343 Eigenvalues --- 0.46736 0.47176 0.48379 0.49456 0.50493 Eigenvalues --- 0.97497 1.05313 RFO step: Lambda=-2.31314284D-04 EMin= 4.47148670D-03 Quartic linear search produced a step of -0.11051. Iteration 1 RMS(Cart)= 0.01424736 RMS(Int)= 0.00008290 Iteration 2 RMS(Cart)= 0.00012782 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86706 -0.00125 -0.00044 -0.00293 -0.00337 2.86369 R2 2.05505 0.00016 0.00005 0.00033 0.00038 2.05543 R3 2.06486 0.00033 0.00007 0.00075 0.00082 2.06567 R4 2.06511 0.00026 0.00006 0.00058 0.00064 2.06575 R5 2.83862 -0.00202 -0.00042 -0.00491 -0.00532 2.83329 R6 2.29715 0.00007 -0.00006 0.00017 0.00010 2.29725 R7 2.65302 -0.00442 -0.00118 -0.00686 -0.00804 2.64497 R8 2.63326 0.00236 0.00068 0.00342 0.00410 2.63736 R9 2.61437 0.00045 -0.00051 0.00151 0.00100 2.61536 R10 2.03901 0.00202 0.00059 0.00408 0.00468 2.04369 R11 2.62304 0.00057 0.00062 0.00014 0.00076 2.62380 R12 2.63976 -0.00048 -0.00026 -0.00052 -0.00078 2.63898 R13 2.62781 0.00010 -0.00041 0.00100 0.00059 2.62840 R14 2.04336 0.00009 -0.00000 0.00022 0.00021 2.04357 R15 2.62429 -0.00056 0.00045 -0.00163 -0.00118 2.62311 R16 2.04638 0.00018 0.00003 0.00039 0.00042 2.04680 R17 2.04531 -0.00038 -0.00011 -0.00077 -0.00087 2.04444 R18 2.59468 0.00001 -0.00010 0.00018 0.00007 2.59476 R19 2.85340 -0.00001 -0.00005 0.00005 0.00000 2.85340 R20 2.26540 -0.00027 0.00005 -0.00030 -0.00025 2.26514 R21 2.88016 0.00000 -0.00000 0.00000 0.00000 2.88016 R22 2.06809 0.00000 -0.00002 0.00004 0.00002 2.06811 R23 2.06784 -0.00001 0.00000 -0.00002 -0.00002 2.06782 R24 2.06248 -0.00001 0.00000 -0.00002 -0.00002 2.06246 R25 2.06101 0.00001 0.00002 -0.00001 0.00001 2.06102 R26 2.06077 -0.00000 -0.00000 0.00000 -0.00000 2.06077 A1 1.88857 0.00046 0.00097 0.00285 0.00382 1.89239 A2 1.94272 -0.00051 -0.00073 -0.00264 -0.00338 1.93934 A3 1.94094 -0.00060 -0.00061 -0.00335 -0.00397 1.93697 A4 1.90636 0.00033 0.00045 0.00287 0.00332 1.90968 A5 1.90575 0.00035 0.00039 0.00304 0.00343 1.90918 A6 1.87914 0.00000 -0.00045 -0.00257 -0.00304 1.87610 A7 2.09695 -0.00514 -0.00236 -0.01459 -0.01703 2.07992 A8 2.09289 0.00264 0.00127 0.00745 0.00864 2.10153 A9 2.09333 0.00250 0.00110 0.00725 0.00826 2.10160 A10 2.13345 -0.00180 -0.00812 0.00626 -0.00186 2.13159 A11 2.07369 0.00048 0.00755 -0.00982 -0.00227 2.07141 A12 2.07604 0.00132 0.00057 0.00357 0.00414 2.08018 A13 2.09567 -0.00090 -0.00044 -0.00341 -0.00385 2.09182 A14 2.11503 0.00078 -0.00329 0.00880 0.00551 2.12054 A15 2.07246 0.00012 0.00373 -0.00539 -0.00166 2.07080 A16 2.11253 0.00074 0.00040 0.00205 0.00244 2.11498 A17 2.04825 -0.00090 -0.00011 -0.00300 -0.00311 2.04514 A18 2.12024 0.00016 -0.00028 0.00101 0.00073 2.12097 A19 2.07495 -0.00002 0.00013 0.00031 0.00043 2.07538 A20 2.09567 0.00019 0.00017 0.00049 0.00066 2.09633 A21 2.11255 -0.00017 -0.00030 -0.00079 -0.00109 2.11146 A22 2.10791 -0.00093 -0.00053 -0.00218 -0.00271 2.10520 A23 2.08538 0.00023 0.00009 0.00002 0.00011 2.08549 A24 2.08990 0.00070 0.00044 0.00216 0.00260 2.09250 A25 2.09924 -0.00021 -0.00012 -0.00033 -0.00045 2.09879 A26 2.08014 -0.00113 0.00258 -0.01045 -0.00787 2.07227 A27 2.10380 0.00134 -0.00245 0.01078 0.00832 2.11212 A28 2.08648 -0.00071 -0.00016 -0.00227 -0.00242 2.08406 A29 1.91724 -0.00002 -0.00004 -0.00002 -0.00006 1.91718 A30 2.15979 -0.00013 -0.00003 -0.00039 -0.00043 2.15936 A31 2.20614 0.00015 0.00007 0.00041 0.00048 2.20662 A32 1.97686 -0.00006 -0.00000 -0.00025 -0.00025 1.97661 A33 1.87297 0.00004 -0.00009 0.00034 0.00026 1.87322 A34 1.87489 0.00001 0.00001 -0.00000 0.00001 1.87490 A35 1.94501 0.00000 0.00004 -0.00006 -0.00003 1.94499 A36 1.94746 0.00002 0.00003 0.00000 0.00004 1.94750 A37 1.83930 -0.00001 0.00000 -0.00000 -0.00000 1.83930 A38 1.92289 -0.00002 -0.00002 -0.00010 -0.00012 1.92277 A39 1.94086 0.00000 0.00004 -0.00004 0.00000 1.94087 A40 1.94034 0.00001 -0.00003 0.00010 0.00008 1.94041 A41 1.89057 0.00001 0.00000 0.00003 0.00003 1.89060 A42 1.89126 0.00001 -0.00001 0.00006 0.00005 1.89130 A43 1.87614 -0.00001 0.00002 -0.00005 -0.00003 1.87611 D1 -3.13965 0.00008 0.00068 0.01178 0.01246 -3.12719 D2 0.00729 -0.00009 0.00001 -0.01093 -0.01093 -0.00363 D3 -1.04480 0.00046 0.00141 0.01555 0.01695 -1.02785 D4 2.10214 0.00029 0.00074 -0.00716 -0.00644 2.09571 D5 1.05049 -0.00029 -0.00004 0.00824 0.00821 1.05870 D6 -2.08574 -0.00045 -0.00072 -0.01447 -0.01518 -2.10093 D7 0.00137 -0.00006 -0.00015 -0.00884 -0.00899 -0.00762 D8 -3.13906 -0.00007 -0.00019 -0.00917 -0.00936 3.13476 D9 3.13761 0.00010 0.00053 0.01387 0.01440 -3.13118 D10 -0.00282 0.00010 0.00049 0.01354 0.01403 0.01121 D11 3.13873 -0.00000 0.00005 -0.00020 -0.00015 3.13858 D12 0.00343 0.00000 -0.00004 0.00014 0.00009 0.00353 D13 -0.00403 0.00000 0.00010 0.00012 0.00022 -0.00381 D14 -3.13932 0.00001 -0.00000 0.00046 0.00046 -3.13886 D15 -3.13854 -0.00002 0.00009 -0.00078 -0.00069 -3.13923 D16 0.00103 -0.00000 0.00002 -0.00016 -0.00014 0.00089 D17 0.00418 -0.00002 0.00006 -0.00110 -0.00105 0.00313 D18 -3.13944 -0.00001 -0.00001 -0.00048 -0.00049 -3.13994 D19 -0.00081 0.00003 -0.00014 0.00118 0.00104 0.00023 D20 -3.07278 -0.00001 -0.00030 0.00032 0.00002 -3.07277 D21 3.13464 0.00002 -0.00007 0.00090 0.00083 3.13547 D22 0.06267 -0.00001 -0.00023 0.00003 -0.00020 0.06247 D23 0.00545 -0.00003 0.00003 -0.00147 -0.00144 0.00401 D24 3.14061 -0.00001 -0.00004 -0.00088 -0.00092 3.13968 D25 3.07453 -0.00003 0.00020 -0.00073 -0.00052 3.07401 D26 -0.07350 -0.00002 0.00014 -0.00014 -0.00000 -0.07350 D27 -2.14133 0.00011 -0.00059 0.00462 0.00402 -2.13730 D28 1.07021 0.00005 -0.00078 0.00370 0.00292 1.07314 D29 -0.00529 0.00001 0.00013 0.00048 0.00060 -0.00468 D30 3.13762 0.00001 0.00000 0.00039 0.00039 3.13801 D31 -3.14038 -0.00000 0.00020 -0.00012 0.00007 -3.14030 D32 0.00253 -0.00001 0.00007 -0.00021 -0.00014 0.00239 D33 0.00048 0.00002 -0.00017 0.00082 0.00065 0.00113 D34 -3.13905 0.00001 -0.00011 0.00022 0.00011 -3.13895 D35 3.14075 0.00002 -0.00004 0.00091 0.00087 -3.14156 D36 0.00122 0.00001 0.00002 0.00030 0.00032 0.00154 D37 3.13811 0.00009 -0.00134 0.00435 0.00301 3.14112 D38 0.00057 0.00010 -0.00128 0.00578 0.00450 0.00507 D39 3.12417 0.00002 0.00009 0.00166 0.00175 3.12591 D40 -1.00489 0.00001 0.00007 0.00167 0.00173 -1.00315 D41 0.96553 0.00002 0.00003 0.00182 0.00186 0.96739 D42 -0.02162 0.00000 0.00003 0.00018 0.00021 -0.02141 D43 2.13251 -0.00001 0.00001 0.00019 0.00020 2.13271 D44 -2.18026 0.00000 -0.00002 0.00035 0.00032 -2.17994 D45 3.13636 0.00001 -0.00007 0.00022 0.00015 3.13651 D46 -1.05041 0.00000 -0.00005 0.00016 0.00011 -1.05031 D47 1.03943 0.00001 -0.00002 0.00014 0.00012 1.03955 D48 1.02237 -0.00000 0.00002 -0.00001 0.00001 1.02238 D49 3.11878 -0.00000 0.00004 -0.00007 -0.00003 3.11875 D50 -1.07456 -0.00000 0.00007 -0.00009 -0.00002 -1.07458 D51 -1.02850 -0.00000 -0.00003 0.00003 0.00001 -1.02849 D52 1.06791 -0.00001 -0.00001 -0.00002 -0.00003 1.06788 D53 -3.12543 -0.00000 0.00002 -0.00004 -0.00002 -3.12545 Item Value Threshold Converged? Maximum Force 0.005140 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.078830 0.001800 NO RMS Displacement 0.014289 0.001200 NO Predicted change in Energy=-1.376241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115393 0.008513 0.030428 2 6 0 -0.019409 0.000849 1.542767 3 6 0 1.333408 -0.000116 2.189165 4 6 0 2.516096 -0.003189 1.440644 5 6 0 3.740151 -0.000345 2.086484 6 6 0 3.821572 0.005268 3.472536 7 6 0 2.645560 0.003158 4.215205 8 6 0 1.409953 0.001162 3.582697 9 1 0 0.491240 0.001967 4.154017 10 1 0 2.698152 0.004114 5.297048 11 1 0 4.787259 0.005635 3.959260 12 8 0 4.882643 0.081800 1.287645 13 6 0 5.835295 -0.903600 1.370153 14 6 0 6.969047 -0.601423 0.419751 15 6 0 8.084387 -1.639182 0.464404 16 1 0 8.872448 -1.375249 -0.243034 17 1 0 8.524665 -1.702474 1.460223 18 1 0 7.710312 -2.630855 0.207754 19 1 0 6.539936 -0.518288 -0.583569 20 1 0 7.340483 0.399313 0.660452 21 8 0 5.748238 -1.854355 2.094913 22 1 0 2.500404 -0.001747 0.359285 23 8 0 -1.026615 0.014460 2.223329 24 1 0 -1.166937 0.022961 -0.247253 25 1 0 0.383914 0.884654 -0.391416 26 1 0 0.360513 -0.878195 -0.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515401 0.000000 3 C 2.599855 1.499314 0.000000 4 C 2.985562 2.537564 1.399659 0.000000 5 C 4.369515 3.798673 2.408932 1.383989 0.000000 6 C 5.229513 4.298506 2.799648 2.415144 1.388453 7 C 5.013506 3.774120 2.413833 2.777587 2.393658 8 C 3.865921 2.490861 1.395633 2.410801 2.769202 9 H 4.167977 2.660712 2.137731 3.385626 3.850989 10 H 5.971042 4.634627 3.394330 3.860706 3.375426 11 H 6.282653 5.379918 3.881025 3.391414 2.145638 12 O 5.154254 4.909354 3.662857 2.373010 1.396489 13 C 6.167455 5.926667 4.664124 3.439882 2.391365 14 C 7.121298 7.103690 5.937409 4.607480 3.683078 15 C 8.374941 8.338110 7.158007 5.885183 4.918264 16 H 9.097849 9.173213 8.040131 6.717181 5.801507 17 H 8.923138 8.712595 7.425871 6.244265 5.116739 18 H 8.260712 8.273856 7.177164 5.950170 5.119705 19 H 6.704321 6.914898 5.921528 4.533658 3.903363 20 H 7.492646 7.423292 6.211398 4.903612 3.893030 21 O 6.489572 6.083781 4.789343 3.781749 2.733100 22 H 2.636408 2.783899 2.170333 1.081473 2.126074 23 O 2.374695 1.215654 2.360315 3.628183 4.768753 24 H 1.087685 2.126378 3.491187 4.051470 5.433818 25 H 1.093107 2.164451 2.888556 2.948035 4.264685 26 H 1.093147 2.162790 2.898794 2.964309 4.284575 6 7 8 9 10 6 C 0.000000 7 C 1.390887 0.000000 8 C 2.414137 1.388090 0.000000 9 H 3.399343 2.155188 1.081869 0.000000 10 H 2.142643 1.083121 2.144403 2.485354 0.000000 11 H 1.081413 2.156940 3.398237 4.300432 2.480735 12 O 2.430119 3.685287 4.163334 5.244700 4.566547 13 C 3.049776 4.369318 5.029671 6.093346 5.107456 14 C 4.426530 5.784767 6.424240 7.501386 6.511163 15 C 5.470344 6.807836 7.547354 8.600145 7.420673 16 H 6.420485 7.781390 8.498209 9.564278 8.409344 17 H 5.393039 6.712897 7.617506 8.642775 7.182056 18 H 5.721035 6.974912 7.616579 8.638271 7.613522 19 H 4.910764 6.202121 6.629052 7.700786 7.043711 20 H 4.521706 5.902162 6.623385 7.699026 6.573085 21 O 3.011326 4.191969 4.947440 5.943220 4.796936 22 H 3.381991 3.858654 3.402863 4.293803 4.941724 23 O 5.006547 4.177627 2.790147 2.455931 4.829260 24 H 6.222729 5.869331 4.616205 4.703315 6.758590 25 H 5.246040 5.207018 4.198439 4.631589 6.204005 26 H 5.265792 5.221655 4.208121 4.636660 6.217641 11 12 13 14 15 11 H 0.000000 12 O 2.674403 0.000000 13 C 2.937442 1.373086 0.000000 14 C 4.202005 2.360744 1.509956 0.000000 15 C 5.078434 3.727018 2.533748 1.524113 0.000000 16 H 6.021203 4.514920 3.471184 2.158941 1.091407 17 H 4.809473 4.059278 2.806960 2.171369 1.090644 18 H 5.437749 4.064525 2.801833 2.170947 1.090513 19 H 4.897313 2.570636 2.112348 1.094394 2.177149 20 H 4.189997 2.556396 2.113492 1.094245 2.178827 21 O 2.803361 2.269280 1.198663 2.422062 2.857001 22 H 4.264924 2.558104 3.599540 4.509106 5.820061 23 O 6.067509 5.983258 6.975425 8.219660 9.425429 24 H 7.290233 6.241538 7.246086 8.187123 9.426355 25 H 6.252240 4.868510 6.001544 6.799293 8.148587 26 H 6.272921 4.920108 5.752809 6.664497 7.808868 16 17 18 19 20 16 H 0.000000 17 H 1.768930 0.000000 18 H 1.769270 1.758903 0.000000 19 H 2.508177 3.085211 2.541438 0.000000 20 H 2.512423 2.541540 3.086037 1.740820 0.000000 21 O 3.931441 2.852096 2.830911 3.096148 3.109975 22 H 6.546162 6.355805 5.837663 4.180145 4.865996 23 O 10.295906 9.734328 9.348482 8.087966 8.520506 24 H 10.136283 9.990983 9.276600 7.733172 8.563980 25 H 8.785464 8.740345 8.148246 6.316786 7.052364 26 H 8.527815 8.413090 7.580002 6.192723 7.174195 21 22 23 24 25 21 O 0.000000 22 H 4.122255 0.000000 23 O 7.029053 3.989334 0.000000 24 H 7.538547 3.717242 2.474578 0.000000 25 H 6.516132 2.414289 3.095759 1.780010 0.000000 26 H 6.015597 2.432786 3.095844 1.779733 1.763012 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.221220 -2.241444 0.070133 2 6 0 -3.332073 -0.732643 0.157727 3 6 0 -2.099365 0.102197 -0.019521 4 6 0 -0.842505 -0.466794 -0.255314 5 6 0 0.263946 0.349008 -0.415499 6 6 0 0.153819 1.731371 -0.346603 7 6 0 -1.094851 2.295336 -0.107157 8 6 0 -2.214537 1.491076 0.054906 9 1 0 -3.189219 1.922989 0.238987 10 1 0 -1.190925 3.372578 -0.048235 11 1 0 1.030146 2.352367 -0.472570 12 8 0 1.473997 -0.272168 -0.731884 13 6 0 2.559448 -0.091791 0.089470 14 6 0 3.744357 -0.855353 -0.451762 15 6 0 5.002628 -0.690933 0.392419 16 1 0 5.823500 -1.265833 -0.039818 17 1 0 5.307568 0.354822 0.446398 18 1 0 4.840245 -1.038147 1.413346 19 1 0 3.447981 -1.906121 -0.527563 20 1 0 3.904801 -0.523931 -1.482193 21 8 0 2.536728 0.574456 1.085659 22 1 0 -0.710883 -1.538120 -0.322542 23 8 0 -4.410174 -0.205026 0.350432 24 1 0 -4.212314 -2.667602 0.208625 25 1 0 -2.824692 -2.551497 -0.900185 26 1 0 -2.548503 -2.629783 0.839298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6081747 0.3171494 0.2781077 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.2148116597 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.67D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000587 0.000026 -0.000942 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287455070 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0040 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 -0.000166846 -0.000813612 0.000077909 2 6 -0.000834444 0.002488043 0.000329612 3 6 0.001143274 -0.000693494 -0.001688336 4 6 -0.001902227 -0.000075569 0.000216308 5 6 0.000397709 -0.000003019 0.000722984 6 6 0.000229265 0.000044323 -0.000647597 7 6 -0.000772396 0.000034229 0.000099017 8 6 0.001014401 -0.000071549 0.001729477 9 1 -0.000191512 0.000007350 -0.000367180 10 1 0.000147870 -0.000003749 0.000008640 11 1 0.000002967 -0.000008656 0.000028603 12 8 -0.000045391 0.000202719 -0.000012568 13 6 0.000066118 -0.000268612 -0.000065061 14 6 0.000005677 0.000026965 0.000026532 15 6 0.000012210 -0.000004405 -0.000008848 16 1 0.000003458 -0.000003199 0.000001085 17 1 0.000001566 -0.000002017 0.000002306 18 1 -0.000001562 0.000001361 0.000000455 19 1 -0.000001362 0.000006604 0.000012227 20 1 0.000008236 -0.000003704 0.000007332 21 8 0.000009138 0.000084884 -0.000005135 22 1 0.000226760 -0.000040663 -0.000060654 23 8 0.000460945 -0.000867808 -0.000295693 24 1 0.000045771 -0.000030463 -0.000301062 25 1 0.000060606 -0.000007444 0.000260535 26 1 0.000079769 0.000001483 -0.000070886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488043 RMS 0.000547752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001237892 RMS 0.000249033 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-04 DEPred=-1.38D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 6.2119D-01 1.4839D-01 Trust test= 1.03D+00 RLast= 4.95D-02 DXMaxT set to 3.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00447 0.00567 0.00637 0.00761 0.00891 Eigenvalues --- 0.00979 0.01705 0.01745 0.02053 0.02139 Eigenvalues --- 0.02171 0.02182 0.02213 0.02217 0.02224 Eigenvalues --- 0.02228 0.02275 0.04005 0.05236 0.05568 Eigenvalues --- 0.05641 0.06973 0.07395 0.09689 0.12743 Eigenvalues --- 0.12954 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16054 0.16203 Eigenvalues --- 0.21679 0.21890 0.22713 0.23524 0.23635 Eigenvalues --- 0.24954 0.24997 0.25000 0.25000 0.25002 Eigenvalues --- 0.27918 0.29975 0.30995 0.31379 0.33344 Eigenvalues --- 0.34320 0.34325 0.34452 0.34516 0.34649 Eigenvalues --- 0.34730 0.34754 0.35077 0.35629 0.35775 Eigenvalues --- 0.35838 0.36245 0.42294 0.42874 0.44671 Eigenvalues --- 0.46394 0.46751 0.47723 0.48660 0.50527 Eigenvalues --- 0.97703 1.05301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.07321462D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.64056 1.64056 Iteration 1 RMS(Cart)= 0.02160012 RMS(Int)= 0.00038380 Iteration 2 RMS(Cart)= 0.00058409 RMS(Int)= 0.00015550 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86369 0.00003 0.00553 -0.00794 -0.00242 2.86128 R2 2.05543 0.00003 -0.00062 0.00099 0.00037 2.05580 R3 2.06567 -0.00008 -0.00134 0.00174 0.00040 2.06607 R4 2.06575 0.00006 -0.00105 0.00171 0.00067 2.06642 R5 2.83329 0.00032 0.00873 -0.01186 -0.00312 2.83017 R6 2.29725 -0.00056 -0.00017 -0.00029 -0.00046 2.29679 R7 2.64497 -0.00124 0.01319 -0.02187 -0.00867 2.63630 R8 2.63736 0.00124 -0.00673 0.01245 0.00572 2.64308 R9 2.61536 0.00060 -0.00163 0.00394 0.00231 2.61767 R10 2.04369 0.00006 -0.00767 0.01133 0.00366 2.04735 R11 2.62380 -0.00036 -0.00124 0.00072 -0.00053 2.62327 R12 2.63898 0.00007 0.00128 -0.00161 -0.00033 2.63865 R13 2.62840 0.00028 -0.00097 0.00230 0.00133 2.62973 R14 2.04357 0.00002 -0.00035 0.00057 0.00022 2.04379 R15 2.62311 -0.00046 0.00194 -0.00412 -0.00218 2.62093 R16 2.04680 0.00002 -0.00069 0.00106 0.00037 2.04717 R17 2.04444 -0.00003 0.00143 -0.00218 -0.00074 2.04369 R18 2.59476 0.00019 -0.00012 0.00061 0.00049 2.59525 R19 2.85340 -0.00000 -0.00000 0.00003 0.00003 2.85343 R20 2.26514 -0.00007 0.00041 -0.00071 -0.00030 2.26484 R21 2.88016 0.00002 -0.00000 0.00006 0.00006 2.88022 R22 2.06811 -0.00001 -0.00003 0.00003 -0.00000 2.06810 R23 2.06782 0.00000 0.00003 -0.00004 -0.00001 2.06781 R24 2.06246 0.00000 0.00003 -0.00004 -0.00001 2.06245 R25 2.06102 0.00000 -0.00001 0.00001 0.00000 2.06102 R26 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 A1 1.89239 0.00054 -0.00627 0.01281 0.00654 1.89893 A2 1.93934 -0.00049 0.00555 -0.01152 -0.00596 1.93337 A3 1.93697 0.00005 0.00651 -0.00921 -0.00270 1.93427 A4 1.90968 -0.00001 -0.00545 0.00803 0.00259 1.91226 A5 1.90918 -0.00015 -0.00563 0.00813 0.00249 1.91167 A6 1.87610 0.00006 0.00499 -0.00792 -0.00292 1.87318 A7 2.07992 -0.00064 0.02794 -0.04281 -0.01585 2.06407 A8 2.10153 0.00034 -0.01417 0.02228 0.00711 2.10864 A9 2.10160 0.00031 -0.01356 0.02130 0.00675 2.10835 A10 2.13159 -0.00026 0.00306 -0.00113 0.00193 2.13352 A11 2.07141 0.00026 0.00373 -0.00874 -0.00501 2.06641 A12 2.08018 -0.00000 -0.00679 0.00986 0.00308 2.08326 A13 2.09182 -0.00008 0.00631 -0.00965 -0.00334 2.08849 A14 2.12054 0.00027 -0.00903 0.01705 0.00801 2.12855 A15 2.07080 -0.00019 0.00272 -0.00740 -0.00468 2.06612 A16 2.11498 0.00016 -0.00401 0.00636 0.00235 2.11733 A17 2.04514 -0.00006 0.00510 -0.00778 -0.00268 2.04247 A18 2.12097 -0.00011 -0.00119 0.00155 0.00035 2.12132 A19 2.07538 0.00006 -0.00071 0.00127 0.00056 2.07594 A20 2.09633 -0.00001 -0.00108 0.00154 0.00046 2.09679 A21 2.11146 -0.00005 0.00178 -0.00280 -0.00102 2.11045 A22 2.10520 -0.00023 0.00445 -0.00732 -0.00287 2.10233 A23 2.08549 -0.00004 -0.00018 -0.00026 -0.00044 2.08505 A24 2.09250 0.00027 -0.00427 0.00758 0.00331 2.09581 A25 2.09879 0.00009 0.00074 -0.00052 0.00021 2.09901 A26 2.07227 -0.00046 0.01291 -0.02370 -0.01079 2.06148 A27 2.11212 0.00038 -0.01365 0.02422 0.01057 2.12269 A28 2.08406 -0.00005 0.00397 -0.00608 -0.00211 2.08195 A29 1.91718 0.00002 0.00010 -0.00003 0.00006 1.91725 A30 2.15936 -0.00003 0.00070 -0.00116 -0.00045 2.15891 A31 2.20662 0.00001 -0.00079 0.00119 0.00040 2.20703 A32 1.97661 0.00001 0.00041 -0.00058 -0.00017 1.97644 A33 1.87322 -0.00001 -0.00042 0.00065 0.00023 1.87345 A34 1.87490 -0.00000 -0.00001 0.00000 -0.00001 1.87489 A35 1.94499 0.00000 0.00005 -0.00006 -0.00001 1.94497 A36 1.94750 -0.00001 -0.00006 0.00004 -0.00003 1.94748 A37 1.83930 0.00000 0.00000 0.00001 0.00002 1.83931 A38 1.92277 0.00001 0.00019 -0.00022 -0.00003 1.92274 A39 1.94087 0.00000 -0.00000 -0.00001 -0.00001 1.94085 A40 1.94041 -0.00000 -0.00013 0.00017 0.00004 1.94046 A41 1.89060 -0.00000 -0.00005 0.00006 0.00001 1.89061 A42 1.89130 -0.00000 -0.00008 0.00012 0.00004 1.89134 A43 1.87611 -0.00000 0.00005 -0.00011 -0.00005 1.87605 D1 -3.12719 -0.00031 -0.02045 -0.02587 -0.04630 3.10969 D2 -0.00363 0.00037 0.01792 0.02337 0.04129 0.03765 D3 -1.02785 -0.00028 -0.02781 -0.01477 -0.04258 -1.07043 D4 2.09571 0.00041 0.01056 0.03446 0.04501 2.14072 D5 1.05870 -0.00050 -0.01346 -0.03844 -0.05190 1.00680 D6 -2.10093 0.00019 0.02491 0.01080 0.03569 -2.06524 D7 -0.00762 0.00032 0.01475 0.02822 0.04296 0.03533 D8 3.13476 0.00032 0.01536 0.02704 0.04239 -3.10604 D9 -3.13118 -0.00036 -0.02362 -0.02102 -0.04462 3.10739 D10 0.01121 -0.00037 -0.02302 -0.02220 -0.04519 -0.03398 D11 3.13858 -0.00004 0.00024 -0.00242 -0.00217 3.13641 D12 0.00353 -0.00003 -0.00016 -0.00117 -0.00132 0.00221 D13 -0.00381 -0.00004 -0.00036 -0.00124 -0.00160 -0.00540 D14 -3.13886 -0.00002 -0.00076 0.00001 -0.00075 -3.13961 D15 -3.13923 0.00004 0.00113 0.00012 0.00125 -3.13798 D16 0.00089 0.00001 0.00023 0.00024 0.00047 0.00136 D17 0.00313 0.00003 0.00172 -0.00102 0.00070 0.00383 D18 -3.13994 0.00001 0.00081 -0.00090 -0.00008 -3.14002 D19 0.00023 0.00002 -0.00170 0.00346 0.00176 0.00199 D20 -3.07277 0.00003 -0.00003 0.00125 0.00122 -3.07155 D21 3.13547 0.00001 -0.00136 0.00234 0.00099 3.13646 D22 0.06247 0.00001 0.00032 0.00012 0.00045 0.06292 D23 0.00401 0.00001 0.00236 -0.00333 -0.00097 0.00304 D24 3.13968 -0.00000 0.00151 -0.00242 -0.00091 3.13878 D25 3.07401 0.00000 0.00086 -0.00137 -0.00051 3.07350 D26 -0.07350 -0.00001 0.00000 -0.00046 -0.00046 -0.07396 D27 -2.13730 0.00006 -0.00660 0.01316 0.00657 -2.13074 D28 1.07314 0.00005 -0.00480 0.01074 0.00594 1.07908 D29 -0.00468 -0.00001 -0.00099 0.00103 0.00004 -0.00464 D30 3.13801 -0.00001 -0.00064 0.00064 0.00001 3.13802 D31 -3.14030 0.00000 -0.00012 0.00010 -0.00002 -3.14033 D32 0.00239 0.00000 0.00023 -0.00029 -0.00006 0.00233 D33 0.00113 -0.00001 -0.00107 0.00116 0.00009 0.00123 D34 -3.13895 0.00002 -0.00017 0.00108 0.00092 -3.13803 D35 -3.14156 -0.00001 -0.00142 0.00155 0.00013 -3.14144 D36 0.00154 0.00002 -0.00053 0.00147 0.00095 0.00249 D37 3.14112 0.00006 -0.00494 0.01226 0.00731 -3.13475 D38 0.00507 0.00002 -0.00738 0.01116 0.00379 0.00886 D39 3.12591 -0.00002 -0.00287 0.00295 0.00008 3.12599 D40 -1.00315 -0.00001 -0.00284 0.00296 0.00011 -1.00304 D41 0.96739 -0.00001 -0.00305 0.00328 0.00023 0.96762 D42 -0.02141 0.00003 -0.00035 0.00407 0.00372 -0.01768 D43 2.13271 0.00003 -0.00032 0.00408 0.00376 2.13646 D44 -2.17994 0.00003 -0.00053 0.00440 0.00388 -2.17606 D45 3.13651 -0.00000 -0.00024 0.00045 0.00021 3.13672 D46 -1.05031 0.00000 -0.00017 0.00037 0.00020 -1.05011 D47 1.03955 -0.00000 -0.00019 0.00034 0.00015 1.03970 D48 1.02238 0.00000 -0.00002 0.00007 0.00005 1.02243 D49 3.11875 0.00000 0.00005 -0.00001 0.00004 3.11879 D50 -1.07458 -0.00000 0.00003 -0.00004 -0.00001 -1.07459 D51 -1.02849 -0.00000 -0.00001 0.00006 0.00005 -1.02844 D52 1.06788 0.00000 0.00006 -0.00002 0.00004 1.06792 D53 -3.12545 -0.00000 0.00004 -0.00004 -0.00001 -3.12546 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.095492 0.001800 NO RMS Displacement 0.021930 0.001200 NO Predicted change in Energy=-1.057091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095364 -0.007029 0.036018 2 6 0 -0.017601 0.031759 1.547645 3 6 0 1.335881 0.018950 2.188671 4 6 0 2.513565 0.014525 1.440835 5 6 0 3.737497 0.008821 2.089504 6 6 0 3.819598 0.005041 3.475243 7 6 0 2.643769 0.003351 4.219521 8 6 0 1.410349 0.010964 3.585323 9 1 0 0.484978 0.013088 4.145031 10 1 0 2.697983 -0.002971 5.301463 11 1 0 4.785394 -0.002030 3.961959 12 8 0 4.879489 0.091641 1.290328 13 6 0 5.823531 -0.903179 1.362436 14 6 0 6.964775 -0.596129 0.422599 15 6 0 8.070864 -1.644176 0.457024 16 1 0 8.865002 -1.376161 -0.242024 17 1 0 8.505142 -1.726736 1.454068 18 1 0 7.689663 -2.628471 0.183047 19 1 0 6.541853 -0.493737 -0.581566 20 1 0 7.343567 0.397463 0.680768 21 8 0 5.725860 -1.862167 2.074625 22 1 0 2.504939 0.022192 0.357486 23 8 0 -1.026889 -0.000338 2.224055 24 1 0 -1.141801 -0.024666 -0.260880 25 1 0 0.394232 0.867895 -0.400044 26 1 0 0.411045 -0.893066 -0.356706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514123 0.000000 3 C 2.585160 1.497662 0.000000 4 C 2.963189 2.533478 1.395069 0.000000 5 C 4.348319 3.794061 2.403683 1.385212 0.000000 6 C 5.211079 4.294234 2.797197 2.417566 1.388174 7 C 5.000466 3.771289 2.415609 2.781758 2.394419 8 C 3.855524 2.488294 1.398659 2.411624 2.766423 9 H 4.149843 2.645629 2.133405 3.380510 3.847608 10 H 5.960514 4.633223 3.397835 3.865071 3.376005 11 H 6.263772 5.375762 3.878676 3.393751 2.145762 12 O 5.131491 4.904211 3.656427 2.371960 1.396312 13 C 6.131541 5.918381 4.655318 3.435724 2.389961 14 C 7.095213 7.100250 5.931423 4.606840 3.682372 15 C 8.339351 8.331955 7.150145 5.882409 4.916855 16 H 9.068627 9.169831 8.033821 6.716157 5.800475 17 H 8.884648 8.702770 7.415212 6.239484 5.113353 18 H 8.215852 8.266853 7.169512 5.946380 5.119521 19 H 6.683633 6.916366 5.919392 4.536027 3.905329 20 H 7.477768 7.421052 6.205589 4.904412 3.890928 21 O 6.440815 6.070585 4.777396 3.773923 2.730276 22 H 2.620262 2.789225 2.172543 1.083410 2.125856 23 O 2.378085 1.215411 2.363114 3.626082 4.766294 24 H 1.087883 2.130204 3.484410 4.032254 5.415992 25 H 1.093319 2.159218 2.882508 2.934050 4.255970 26 H 1.093501 2.159998 2.857628 2.911265 4.226420 6 7 8 9 10 6 C 0.000000 7 C 1.391591 0.000000 8 C 2.411770 1.386936 0.000000 9 H 3.401230 2.160098 1.081475 0.000000 10 H 2.143167 1.083318 2.145538 2.496995 0.000000 11 H 1.081529 2.157063 3.396020 4.304337 2.480233 12 O 2.429963 3.685975 4.160342 5.240918 4.566960 13 C 3.050339 4.369854 5.025243 6.089543 5.108362 14 C 4.424045 5.783345 6.420517 7.497694 6.508508 15 C 5.468347 6.806180 7.542427 8.596137 7.418220 16 H 6.417312 7.778957 8.493795 9.560390 8.405238 17 H 5.388740 6.707952 7.609070 8.636625 7.176135 18 H 5.722878 6.977151 7.613926 8.636123 7.616318 19 H 4.910921 6.204240 6.629481 7.699566 7.044588 20 H 4.514581 5.896286 6.617318 7.693445 6.564497 21 O 3.013641 4.192853 4.941099 5.938855 4.799702 22 H 3.383641 3.864575 3.408399 4.292531 4.947808 23 O 5.005390 4.177993 2.791649 2.444600 4.831678 24 H 6.210876 5.865605 4.616061 4.696796 6.759000 25 H 5.243615 5.210397 4.201188 4.625650 6.210706 26 H 5.206597 5.170152 4.165990 4.592626 6.167433 11 12 13 14 15 11 H 0.000000 12 O 2.674928 0.000000 13 C 2.940633 1.373347 0.000000 14 C 4.198777 2.361016 1.509970 0.000000 15 C 5.076960 3.727241 2.533644 1.524146 0.000000 16 H 6.017052 4.515181 3.471102 2.158943 1.091401 17 H 4.806314 4.059392 2.806720 2.171389 1.090646 18 H 5.441796 4.064745 2.801791 2.171005 1.090511 19 H 4.895972 2.571013 2.112527 1.094392 2.177166 20 H 4.179720 2.556711 2.113492 1.094239 2.178833 21 O 2.811870 2.269103 1.198504 2.422180 2.857131 22 H 4.265358 2.552157 3.588773 4.502966 5.810870 23 O 6.066542 5.980435 6.963172 8.213824 9.412423 24 H 7.277673 6.218980 7.205747 8.155384 9.381439 25 H 6.250291 4.855663 5.976649 6.781751 8.122546 26 H 6.211259 4.863061 5.678957 6.606578 7.739454 16 17 18 19 20 16 H 0.000000 17 H 1.768935 0.000000 18 H 1.769291 1.758870 0.000000 19 H 2.508183 3.085222 2.541493 0.000000 20 H 2.512380 2.541549 3.086063 1.740824 0.000000 21 O 3.931575 2.850937 2.832280 3.097385 3.108978 22 H 6.539511 6.345367 5.825616 4.176683 4.863914 23 O 10.287076 9.717661 9.330116 8.087077 8.520828 24 H 10.097673 9.944929 9.218005 7.704636 8.547887 25 H 8.764400 8.715315 8.110973 6.299226 7.048597 26 H 8.468526 8.335965 7.502082 6.147913 7.127530 21 22 23 24 25 21 O 0.000000 22 H 4.107761 0.000000 23 O 7.006308 3.994796 0.000000 24 H 7.483031 3.699093 2.487710 0.000000 25 H 6.481009 2.396696 3.107943 1.781973 0.000000 26 H 5.924338 2.394193 3.086251 1.781750 1.761574 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.191038 -2.241547 0.079038 2 6 0 -3.331456 -0.734760 0.128483 3 6 0 -2.097643 0.098205 -0.035428 4 6 0 -0.844099 -0.466813 -0.271225 5 6 0 0.261047 0.354852 -0.420661 6 6 0 0.149550 1.736090 -0.338352 7 6 0 -1.100652 2.297609 -0.097070 8 6 0 -2.217389 1.488921 0.052982 9 1 0 -3.198265 1.905254 0.237743 10 1 0 -1.196782 3.374433 -0.027887 11 1 0 1.025538 2.359507 -0.455406 12 8 0 1.472085 -0.262487 -0.739987 13 6 0 2.551986 -0.093685 0.091518 14 6 0 3.743755 -0.840652 -0.457788 15 6 0 4.996023 -0.687375 0.397403 16 1 0 5.822347 -1.249383 -0.041336 17 1 0 5.295431 0.358530 0.474519 18 1 0 4.829133 -1.056025 1.410053 19 1 0 3.453050 -1.891077 -0.556739 20 1 0 3.908909 -0.487584 -1.480249 21 8 0 2.520626 0.555090 1.098751 22 1 0 -0.703524 -1.538230 -0.349203 23 8 0 -4.404593 -0.216965 0.368254 24 1 0 -4.167847 -2.690367 0.246054 25 1 0 -2.801326 -2.563085 -0.890541 26 1 0 -2.492102 -2.592155 0.843437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6056448 0.3182621 0.2791960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.8395142726 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.68D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002036 0.000105 -0.000981 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287209654 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0040 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 -0.001021185 0.002901403 -0.000707064 2 6 -0.000011587 -0.009101531 -0.001167656 3 6 -0.001439629 0.002544058 0.003024298 4 6 0.001692937 0.000310380 -0.001243050 5 6 0.000160004 -0.000201158 0.000340049 6 6 0.000244901 0.000093119 -0.000792325 7 6 -0.000626511 -0.000132310 0.000132975 8 6 0.000598330 0.000185469 -0.000991419 9 1 0.000105096 -0.000000775 0.000698687 10 1 -0.000004964 -0.000011854 -0.000125833 11 1 0.000003890 0.000016939 -0.000094118 12 8 0.000360289 -0.000068588 0.000201332 13 6 0.000333472 0.000269470 0.000081631 14 6 -0.000071830 -0.000143885 -0.000104117 15 6 0.000016286 0.000011208 -0.000014967 16 1 0.000007690 -0.000011344 -0.000002679 17 1 -0.000003091 0.000002483 -0.000000289 18 1 -0.000001320 -0.000000583 -0.000007606 19 1 0.000015643 0.000017691 -0.000003903 20 1 -0.000021020 -0.000011203 0.000036278 21 8 -0.000015187 -0.000168252 -0.000021189 22 1 -0.000164793 0.000105688 0.001427337 23 8 0.000526089 0.003236326 -0.000332930 24 1 0.000185267 0.000099772 -0.000240482 25 1 -0.000427035 -0.000039688 -0.000648296 26 1 -0.000441743 0.000097166 0.000555337 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101531 RMS 0.001311475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372995 RMS 0.000662858 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.45D-04 DEPred=-1.06D-04 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.43D-01 DXMaxT set to 1.85D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00447 0.00567 0.00636 0.00763 0.00973 Eigenvalues --- 0.01706 0.01720 0.02029 0.02114 0.02170 Eigenvalues --- 0.02181 0.02212 0.02216 0.02223 0.02228 Eigenvalues --- 0.02272 0.03135 0.04006 0.05237 0.05568 Eigenvalues --- 0.05641 0.06611 0.07398 0.09389 0.09690 Eigenvalues --- 0.12954 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.16160 0.16428 Eigenvalues --- 0.20990 0.21890 0.22248 0.23516 0.23630 Eigenvalues --- 0.24950 0.24963 0.25000 0.25001 0.25001 Eigenvalues --- 0.28907 0.29975 0.31102 0.31379 0.33955 Eigenvalues --- 0.34320 0.34325 0.34491 0.34541 0.34649 Eigenvalues --- 0.34730 0.34754 0.35079 0.35629 0.35775 Eigenvalues --- 0.35838 0.37079 0.42805 0.43012 0.44663 Eigenvalues --- 0.46406 0.46757 0.47945 0.49228 0.50591 Eigenvalues --- 0.97810 1.05293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.49883301D-04. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36850 0.38175 0.24974 Iteration 1 RMS(Cart)= 0.01571873 RMS(Int)= 0.00020684 Iteration 2 RMS(Cart)= 0.00034978 RMS(Int)= 0.00002978 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86128 0.00105 0.00237 -0.00009 0.00228 2.86356 R2 2.05580 -0.00011 -0.00033 0.00011 -0.00022 2.05558 R3 2.06607 0.00004 -0.00046 0.00012 -0.00034 2.06573 R4 2.06642 -0.00048 -0.00058 -0.00002 -0.00060 2.06582 R5 2.83017 0.00214 0.00330 0.00081 0.00411 2.83428 R6 2.29679 -0.00071 0.00026 -0.00062 -0.00036 2.29643 R7 2.63630 0.00194 0.00749 -0.00369 0.00379 2.64009 R8 2.64308 -0.00023 -0.00464 0.00347 -0.00117 2.64191 R9 2.61767 0.00036 -0.00171 0.00183 0.00012 2.61779 R10 2.04735 -0.00143 -0.00348 0.00057 -0.00290 2.04444 R11 2.62327 -0.00092 0.00014 -0.00120 -0.00105 2.62221 R12 2.63865 0.00041 0.00040 0.00019 0.00059 2.63924 R13 2.62973 0.00033 -0.00099 0.00107 0.00008 2.62981 R14 2.04379 -0.00004 -0.00019 0.00009 -0.00010 2.04369 R15 2.62093 -0.00018 0.00167 -0.00157 0.00010 2.62103 R16 2.04717 -0.00013 -0.00034 0.00009 -0.00025 2.04692 R17 2.04369 0.00027 0.00069 -0.00015 0.00053 2.04423 R18 2.59525 0.00020 -0.00033 0.00050 0.00017 2.59542 R19 2.85343 -0.00001 -0.00002 0.00001 -0.00001 2.85342 R20 2.26484 0.00012 0.00025 -0.00014 0.00011 2.26496 R21 2.88022 0.00001 -0.00004 0.00006 0.00002 2.88024 R22 2.06810 -0.00000 -0.00000 -0.00001 -0.00001 2.06809 R23 2.06781 -0.00001 0.00001 -0.00001 -0.00000 2.06781 R24 2.06245 0.00000 0.00001 -0.00000 0.00001 2.06246 R25 2.06102 -0.00000 -0.00000 0.00000 -0.00000 2.06102 R26 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 A1 1.89893 0.00022 -0.00509 0.00453 -0.00056 1.89838 A2 1.93337 0.00117 0.00461 -0.00173 0.00289 1.93627 A3 1.93427 -0.00080 0.00270 -0.00248 0.00023 1.93450 A4 1.91226 -0.00063 -0.00246 0.00022 -0.00225 1.91001 A5 1.91167 -0.00006 -0.00243 0.00041 -0.00202 1.90965 A6 1.87318 0.00007 0.00261 -0.00101 0.00163 1.87481 A7 2.06407 0.00337 0.01427 -0.00356 0.01051 2.07458 A8 2.10864 -0.00153 -0.00665 0.00266 -0.00418 2.10446 A9 2.10835 -0.00168 -0.00633 0.00231 -0.00421 2.10414 A10 2.13352 0.00044 -0.00075 0.00220 0.00145 2.13497 A11 2.06641 0.00058 0.00373 -0.00249 0.00124 2.06764 A12 2.08326 -0.00102 -0.00298 0.00029 -0.00269 2.08057 A13 2.08849 0.00060 0.00307 -0.00082 0.00225 2.09074 A14 2.12855 -0.00048 -0.00643 0.00415 -0.00229 2.12626 A15 2.06612 -0.00012 0.00337 -0.00332 0.00005 2.06617 A16 2.11733 -0.00035 -0.00210 0.00083 -0.00127 2.11606 A17 2.04247 0.00065 0.00247 -0.00058 0.00189 2.04435 A18 2.12132 -0.00030 -0.00041 -0.00027 -0.00067 2.12065 A19 2.07594 0.00009 -0.00046 0.00031 -0.00015 2.07579 A20 2.09679 -0.00013 -0.00045 0.00006 -0.00039 2.09639 A21 2.11045 0.00004 0.00091 -0.00037 0.00054 2.11099 A22 2.10233 0.00045 0.00249 -0.00119 0.00130 2.10363 A23 2.08505 -0.00023 0.00025 -0.00061 -0.00036 2.08469 A24 2.09581 -0.00022 -0.00274 0.00180 -0.00094 2.09487 A25 2.09901 0.00024 -0.00002 0.00058 0.00056 2.09956 A26 2.06148 0.00055 0.00878 -0.00551 0.00327 2.06476 A27 2.12269 -0.00079 -0.00875 0.00492 -0.00383 2.11887 A28 2.08195 0.00042 0.00194 -0.00058 0.00136 2.08331 A29 1.91725 0.00002 -0.00003 0.00009 0.00007 1.91731 A30 2.15891 0.00004 0.00039 -0.00021 0.00019 2.15910 A31 2.20703 -0.00007 -0.00038 0.00011 -0.00026 2.20676 A32 1.97644 0.00005 0.00017 -0.00001 0.00016 1.97660 A33 1.87345 0.00001 -0.00021 0.00017 -0.00003 1.87342 A34 1.87489 -0.00005 0.00000 -0.00015 -0.00014 1.87475 A35 1.94497 -0.00002 0.00002 -0.00000 0.00001 1.94499 A36 1.94748 0.00001 0.00001 -0.00003 -0.00002 1.94745 A37 1.83931 0.00001 -0.00001 0.00002 0.00001 1.83932 A38 1.92274 0.00002 0.00005 0.00005 0.00009 1.92283 A39 1.94085 -0.00001 0.00001 -0.00002 -0.00001 1.94084 A40 1.94046 -0.00001 -0.00005 -0.00000 -0.00005 1.94041 A41 1.89061 -0.00000 -0.00001 0.00000 -0.00001 1.89060 A42 1.89134 -0.00001 -0.00004 0.00000 -0.00004 1.89131 A43 1.87605 0.00001 0.00004 -0.00003 0.00001 1.87607 D1 3.10969 0.00114 0.02613 0.01062 0.03675 -3.13675 D2 0.03765 -0.00140 -0.02335 -0.01231 -0.03566 0.00199 D3 -1.07043 0.00123 0.02265 0.01272 0.03539 -1.03503 D4 2.14072 -0.00131 -0.02682 -0.01021 -0.03701 2.10371 D5 1.00680 0.00157 0.03072 0.00874 0.03946 1.04626 D6 -2.06524 -0.00097 -0.01875 -0.01418 -0.03295 -2.09818 D7 0.03533 -0.00117 -0.02488 -0.00927 -0.03415 0.00119 D8 -3.10604 -0.00114 -0.02443 -0.00912 -0.03355 -3.13958 D9 3.10739 0.00137 0.02458 0.01367 0.03825 -3.13755 D10 -0.03398 0.00140 0.02504 0.01381 0.03885 0.00486 D11 3.13641 0.00017 0.00141 0.00048 0.00189 3.13830 D12 0.00221 0.00010 0.00081 0.00022 0.00103 0.00323 D13 -0.00540 0.00015 0.00095 0.00033 0.00128 -0.00412 D14 -3.13961 0.00007 0.00036 0.00007 0.00042 -3.13919 D15 -3.13798 -0.00014 -0.00062 -0.00060 -0.00122 -3.13920 D16 0.00136 -0.00006 -0.00026 -0.00040 -0.00066 0.00069 D17 0.00383 -0.00011 -0.00018 -0.00046 -0.00064 0.00319 D18 -3.14002 -0.00003 0.00017 -0.00026 -0.00009 -3.14010 D19 0.00199 -0.00010 -0.00137 -0.00009 -0.00145 0.00053 D20 -3.07155 -0.00005 -0.00077 0.00019 -0.00058 -3.07213 D21 3.13646 -0.00004 -0.00083 0.00020 -0.00063 3.13582 D22 0.06292 0.00001 -0.00023 0.00047 0.00024 0.06316 D23 0.00304 0.00003 0.00097 -0.00003 0.00094 0.00399 D24 3.13878 0.00002 0.00080 -0.00013 0.00067 3.13945 D25 3.07350 0.00001 0.00046 -0.00033 0.00013 3.07362 D26 -0.07396 0.00001 0.00029 -0.00043 -0.00014 -0.07410 D27 -2.13074 0.00000 -0.00515 0.00445 -0.00070 -2.13143 D28 1.07908 0.00005 -0.00448 0.00469 0.00020 1.07928 D29 -0.00464 0.00001 -0.00018 -0.00010 -0.00027 -0.00492 D30 3.13802 -0.00001 -0.00010 -0.00018 -0.00028 3.13773 D31 -3.14033 0.00001 -0.00001 0.00000 -0.00000 -3.14033 D32 0.00233 -0.00000 0.00007 -0.00008 -0.00001 0.00232 D33 0.00123 0.00004 -0.00022 0.00035 0.00013 0.00135 D34 -3.13803 -0.00005 -0.00061 0.00015 -0.00045 -3.13848 D35 -3.14144 0.00005 -0.00030 0.00043 0.00013 -3.14130 D36 0.00249 -0.00004 -0.00068 0.00024 -0.00045 0.00205 D37 -3.13475 -0.00013 -0.00537 0.00244 -0.00293 -3.13768 D38 0.00886 0.00001 -0.00351 0.00297 -0.00054 0.00831 D39 3.12599 0.00009 -0.00049 0.00205 0.00157 3.12756 D40 -1.00304 0.00009 -0.00050 0.00217 0.00167 -1.00138 D41 0.96762 0.00008 -0.00061 0.00220 0.00159 0.96921 D42 -0.01768 -0.00006 -0.00240 0.00151 -0.00090 -0.01858 D43 2.13646 -0.00005 -0.00242 0.00163 -0.00079 2.13567 D44 -2.17606 -0.00007 -0.00253 0.00166 -0.00087 -2.17693 D45 3.13672 0.00002 -0.00017 0.00024 0.00007 3.13679 D46 -1.05011 0.00002 -0.00015 0.00026 0.00011 -1.05000 D47 1.03970 0.00002 -0.00012 0.00021 0.00009 1.03979 D48 1.02243 -0.00001 -0.00003 0.00002 -0.00001 1.02242 D49 3.11879 -0.00001 -0.00002 0.00004 0.00003 3.11882 D50 -1.07459 -0.00001 0.00001 -0.00001 0.00000 -1.07458 D51 -1.02844 -0.00001 -0.00004 0.00002 -0.00002 -1.02845 D52 1.06792 -0.00001 -0.00002 0.00004 0.00002 1.06794 D53 -3.12546 -0.00001 0.00001 -0.00001 0.00000 -3.12545 Item Value Threshold Converged? Maximum Force 0.003373 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.075564 0.001800 NO RMS Displacement 0.015518 0.001200 NO Predicted change in Energy=-2.771343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113546 0.002379 0.032812 2 6 0 -0.020458 0.005652 1.545277 3 6 0 1.335037 0.003763 2.187260 4 6 0 2.515508 0.000495 1.440063 5 6 0 3.740028 0.002833 2.087779 6 6 0 3.821466 0.007759 3.472994 7 6 0 2.645161 0.005514 4.216601 8 6 0 1.411237 0.004339 3.583221 9 1 0 0.488160 0.005465 4.147248 10 1 0 2.699120 0.005683 5.298440 11 1 0 4.787199 0.007513 3.959765 12 8 0 4.882832 0.085634 1.289214 13 6 0 5.831890 -0.904104 1.366878 14 6 0 6.970100 -0.598377 0.422945 15 6 0 8.080411 -1.641829 0.461345 16 1 0 8.872143 -1.374906 -0.240853 17 1 0 8.516963 -1.716780 1.457995 18 1 0 7.702525 -2.629208 0.193946 19 1 0 6.544778 -0.503593 -0.580944 20 1 0 7.345481 0.398206 0.674482 21 8 0 5.739168 -1.859715 2.084348 22 1 0 2.505950 0.002142 0.358234 23 8 0 -1.026733 0.012720 2.226543 24 1 0 -1.162998 0.009322 -0.253268 25 1 0 0.384843 0.878049 -0.391172 26 1 0 0.371058 -0.884118 -0.384724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515330 0.000000 3 C 2.596159 1.499838 0.000000 4 C 2.981993 2.538153 1.397077 0.000000 5 C 4.367256 3.799417 2.407048 1.385277 0.000000 6 C 5.226777 4.298428 2.799189 2.416276 1.387616 7 C 5.011443 3.773790 2.415502 2.779568 2.393872 8 C 3.863983 2.490576 1.398039 2.410924 2.767601 9 H 4.158202 2.651216 2.135125 3.382162 3.849164 10 H 5.969753 4.634905 3.397083 3.862748 3.375181 11 H 6.279991 5.379900 3.880620 3.392570 2.144976 12 O 5.152598 4.910623 3.660606 2.373653 1.396626 13 C 6.160329 5.925324 4.660358 3.438321 2.391259 14 C 7.119772 7.105799 5.935428 4.608315 3.683271 15 C 8.368273 8.337457 7.154497 5.884154 4.918244 16 H 9.094746 9.174669 8.037687 6.717441 5.801663 17 H 8.914726 8.709877 7.421062 6.242341 5.115937 18 H 8.248768 8.271218 7.172917 5.947545 5.120119 19 H 6.705668 6.919716 5.921297 4.535812 3.904507 20 H 7.497033 7.427613 6.210436 4.906417 3.892688 21 O 6.475373 6.078115 4.783253 3.777231 2.732335 22 H 2.639632 2.791383 2.171722 1.081873 2.124683 23 O 2.376231 1.215221 2.362113 3.628521 4.768790 24 H 1.087768 2.130768 3.492332 4.049549 5.433250 25 H 1.093138 2.162216 2.883670 2.943340 4.262449 26 H 1.093185 2.160990 2.886640 2.951449 4.271991 6 7 8 9 10 6 C 0.000000 7 C 1.391636 0.000000 8 C 2.412751 1.386989 0.000000 9 H 3.400817 2.158115 1.081758 0.000000 10 H 2.142876 1.083185 2.144907 2.492707 0.000000 11 H 1.081474 2.157382 3.396898 4.303126 2.480348 12 O 2.429292 3.685538 4.161857 5.242894 4.566058 13 C 3.051070 4.370763 5.027884 6.092063 5.108732 14 C 4.425392 5.784601 6.422738 7.500040 6.509732 15 C 5.470812 6.808644 7.545453 8.598938 7.420922 16 H 6.419794 7.781372 8.496527 9.563055 8.408091 17 H 5.392768 6.712248 7.613815 8.640596 7.180752 18 H 5.724366 6.978570 7.615974 8.638123 7.617911 19 H 4.910430 6.203438 6.629593 7.700491 7.043835 20 H 4.516946 5.898629 6.620509 7.696571 6.566866 21 O 3.015523 4.195052 4.944927 5.942015 4.801249 22 H 3.381176 3.860879 3.405722 4.292799 4.943983 23 O 5.005866 4.176503 2.790043 2.446234 4.828932 24 H 6.223336 5.872121 4.620103 4.700093 6.762946 25 H 5.244003 5.205950 4.196743 4.622698 6.203917 26 H 5.251928 5.209143 4.197131 4.619940 6.205641 11 12 13 14 15 11 H 0.000000 12 O 2.673405 0.000000 13 C 2.940321 1.373436 0.000000 14 C 4.200149 2.361139 1.509966 0.000000 15 C 5.079815 3.727467 2.533786 1.524158 0.000000 16 H 6.020219 4.515405 3.471251 2.159026 1.091406 17 H 4.810736 4.060061 2.806842 2.171391 1.090645 18 H 5.443603 4.064560 2.801968 2.170981 1.090512 19 H 4.895749 2.570358 2.112494 1.094385 2.177181 20 H 4.182168 2.557389 2.113381 1.094239 2.178828 21 O 2.812468 2.269346 1.198563 2.422071 2.857102 22 H 4.263233 2.554068 3.591731 4.504825 5.812736 23 O 6.066786 5.983883 6.972826 8.220446 9.423032 24 H 7.290713 6.239962 7.237933 8.183754 9.416877 25 H 6.250538 4.866572 5.994759 6.797663 8.142379 26 H 6.258745 4.909031 5.734911 6.654422 7.792566 16 17 18 19 20 16 H 0.000000 17 H 1.768930 0.000000 18 H 1.769273 1.758879 0.000000 19 H 2.508282 3.085225 2.541470 0.000000 20 H 2.512461 2.541540 3.086037 1.740823 0.000000 21 O 3.931556 2.851122 2.832050 3.097072 3.109047 22 H 6.540916 6.347949 5.827125 4.177314 4.865999 23 O 10.295692 9.729541 9.344045 8.091745 8.523582 24 H 10.130167 9.980456 9.260633 7.731769 8.567740 25 H 8.782520 8.734068 8.135827 6.315833 7.058070 26 H 8.516455 8.393135 7.558479 6.188547 7.169996 21 22 23 24 25 21 O 0.000000 22 H 4.110923 0.000000 23 O 7.021655 3.996315 0.000000 24 H 7.523140 3.719564 2.483554 0.000000 25 H 6.503256 2.414107 3.097381 1.780313 0.000000 26 H 5.988715 2.428004 3.094649 1.780124 1.762232 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.215828 -2.241786 0.071443 2 6 0 -3.332730 -0.733135 0.152264 3 6 0 -2.097405 0.099212 -0.022903 4 6 0 -0.842357 -0.467120 -0.259435 5 6 0 0.263636 0.351949 -0.417218 6 6 0 0.152516 1.733194 -0.344478 7 6 0 -1.097041 2.296355 -0.103427 8 6 0 -2.214373 1.490132 0.055671 9 1 0 -3.192751 1.912906 0.240710 10 1 0 -1.192613 3.373533 -0.041438 11 1 0 1.028422 2.355296 -0.468435 12 8 0 1.474386 -0.267057 -0.735778 13 6 0 2.557602 -0.093112 0.090486 14 6 0 3.746037 -0.847152 -0.456365 15 6 0 5.001109 -0.690720 0.394154 16 1 0 5.824837 -1.258032 -0.042649 17 1 0 5.303334 0.354971 0.462693 18 1 0 4.836108 -1.051458 1.409959 19 1 0 3.452405 -1.897529 -0.546722 20 1 0 3.909208 -0.502073 -1.481867 21 8 0 2.530617 0.562556 1.093444 22 1 0 -0.703758 -1.537730 -0.330388 23 8 0 -4.409375 -0.206380 0.352580 24 1 0 -4.202070 -2.677467 0.215485 25 1 0 -2.819586 -2.551490 -0.899138 26 1 0 -2.535557 -2.620788 0.838673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6074131 0.3173191 0.2783632 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.3027076489 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.68D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000816 -0.000029 0.000729 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287481469 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0040 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 -0.000049868 -0.000178217 -0.000022617 2 6 -0.000171614 0.000499133 -0.000627030 3 6 -0.000348296 -0.000143144 0.000941690 4 6 0.000307859 -0.000033622 -0.000358888 5 6 0.000020312 0.000003214 0.000173986 6 6 0.000146302 0.000011553 -0.000314917 7 6 -0.000336129 0.000002645 0.000089363 8 6 0.000237368 -0.000015608 -0.000307607 9 1 0.000095645 -0.000000499 0.000295368 10 1 0.000003218 0.000001746 -0.000034172 11 1 0.000002365 0.000003894 0.000004297 12 8 0.000087293 0.000051509 0.000072253 13 6 0.000026675 -0.000021127 -0.000030733 14 6 -0.000033267 -0.000023124 -0.000030673 15 6 -0.000000972 0.000004517 0.000007988 16 1 -0.000002188 0.000000320 -0.000001796 17 1 -0.000000865 -0.000000685 -0.000000131 18 1 -0.000001616 -0.000001440 -0.000004117 19 1 0.000002391 0.000014565 0.000009294 20 1 0.000004974 0.000001159 0.000013468 21 8 -0.000002604 -0.000007517 0.000029640 22 1 -0.000224138 -0.000005848 0.000202282 23 8 0.000297349 -0.000163644 -0.000091107 24 1 0.000054746 -0.000006629 0.000023009 25 1 -0.000064823 0.000015253 0.000019281 26 1 -0.000050116 -0.000008403 -0.000058130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941690 RMS 0.000187144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699669 RMS 0.000125320 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.72D-04 DEPred=-2.77D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.1060D-01 3.4800D-01 Trust test= 9.81D-01 RLast= 1.16D-01 DXMaxT set to 3.11D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00447 0.00565 0.00634 0.00763 0.00974 Eigenvalues --- 0.01705 0.01707 0.02052 0.02116 0.02170 Eigenvalues --- 0.02181 0.02212 0.02217 0.02223 0.02228 Eigenvalues --- 0.02274 0.03591 0.04004 0.05237 0.05569 Eigenvalues --- 0.05641 0.07084 0.07413 0.09689 0.12563 Eigenvalues --- 0.12963 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16064 0.16185 0.16466 Eigenvalues --- 0.21840 0.21891 0.23186 0.23611 0.23651 Eigenvalues --- 0.24968 0.25000 0.25000 0.25006 0.25110 Eigenvalues --- 0.28627 0.29975 0.31074 0.31379 0.33839 Eigenvalues --- 0.34320 0.34325 0.34492 0.34537 0.34649 Eigenvalues --- 0.34730 0.34754 0.35084 0.35630 0.35778 Eigenvalues --- 0.35837 0.36970 0.41484 0.43045 0.43852 Eigenvalues --- 0.46416 0.46762 0.48015 0.48839 0.50534 Eigenvalues --- 0.97471 1.05297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.02563053D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68521 0.08236 0.19817 0.03426 Iteration 1 RMS(Cart)= 0.00258735 RMS(Int)= 0.00001098 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86356 0.00005 -0.00004 0.00022 0.00018 2.86374 R2 2.05558 -0.00006 -0.00003 -0.00010 -0.00013 2.05545 R3 2.06573 -0.00002 -0.00001 -0.00004 -0.00006 2.06568 R4 2.06582 0.00001 0.00001 -0.00004 -0.00003 2.06579 R5 2.83428 0.00031 -0.00039 0.00102 0.00063 2.83492 R6 2.29643 -0.00030 0.00022 -0.00032 -0.00011 2.29633 R7 2.64009 0.00022 0.00110 -0.00007 0.00103 2.64112 R8 2.64191 -0.00001 -0.00110 0.00050 -0.00061 2.64131 R9 2.61779 0.00006 -0.00061 0.00031 -0.00030 2.61749 R10 2.04444 -0.00020 -0.00010 -0.00044 -0.00053 2.04391 R11 2.62221 -0.00025 0.00043 -0.00053 -0.00010 2.62212 R12 2.63924 0.00003 -0.00008 0.00009 0.00000 2.63924 R13 2.62981 0.00018 -0.00036 0.00035 -0.00001 2.62980 R14 2.04369 0.00000 -0.00003 0.00001 -0.00001 2.04368 R15 2.62103 -0.00015 0.00052 -0.00037 0.00015 2.62118 R16 2.04692 -0.00003 -0.00002 -0.00006 -0.00009 2.04684 R17 2.04423 0.00007 0.00003 0.00014 0.00017 2.04440 R18 2.59542 0.00002 -0.00017 0.00010 -0.00007 2.59535 R19 2.85342 -0.00002 -0.00000 -0.00005 -0.00005 2.85337 R20 2.26496 0.00002 0.00004 0.00001 0.00005 2.26501 R21 2.88024 -0.00001 -0.00002 -0.00000 -0.00002 2.88022 R22 2.06809 -0.00001 0.00000 -0.00002 -0.00001 2.06807 R23 2.06781 0.00001 0.00000 0.00001 0.00001 2.06782 R24 2.06246 -0.00000 -0.00000 0.00000 0.00000 2.06246 R25 2.06102 -0.00000 -0.00000 0.00000 0.00000 2.06102 R26 2.06077 0.00000 -0.00000 0.00001 0.00001 2.06078 A1 1.89838 -0.00005 -0.00148 0.00044 -0.00103 1.89734 A2 1.93627 -0.00002 0.00059 -0.00008 0.00051 1.93678 A3 1.93450 0.00011 0.00069 0.00006 0.00076 1.93526 A4 1.91001 -0.00001 -0.00001 -0.00035 -0.00036 1.90965 A5 1.90965 -0.00004 -0.00006 -0.00029 -0.00035 1.90930 A6 1.87481 0.00001 0.00027 0.00020 0.00048 1.87529 A7 2.07458 0.00037 0.00096 0.00087 0.00190 2.07648 A8 2.10446 -0.00008 -0.00063 -0.00013 -0.00070 2.10377 A9 2.10414 -0.00029 -0.00053 -0.00073 -0.00119 2.10294 A10 2.13497 -0.00060 -0.00084 -0.00199 -0.00283 2.13214 A11 2.06764 0.00070 0.00085 0.00233 0.00318 2.07083 A12 2.08057 -0.00010 -0.00001 -0.00034 -0.00036 2.08021 A13 2.09074 0.00009 0.00020 0.00028 0.00048 2.09122 A14 2.12626 -0.00027 -0.00133 -0.00096 -0.00229 2.12397 A15 2.06617 0.00019 0.00113 0.00068 0.00181 2.06798 A16 2.11606 -0.00007 -0.00023 -0.00012 -0.00035 2.11571 A17 2.04435 0.00013 0.00013 0.00040 0.00054 2.04489 A18 2.12065 -0.00006 0.00010 -0.00028 -0.00017 2.12047 A19 2.07579 0.00002 -0.00010 0.00005 -0.00005 2.07574 A20 2.09639 -0.00001 -0.00001 0.00000 -0.00000 2.09639 A21 2.11099 -0.00001 0.00010 -0.00006 0.00005 2.11103 A22 2.10363 0.00008 0.00035 0.00007 0.00042 2.10405 A23 2.08469 -0.00005 0.00021 -0.00023 -0.00002 2.08467 A24 2.09487 -0.00004 -0.00056 0.00016 -0.00040 2.09447 A25 2.09956 -0.00002 -0.00021 0.00007 -0.00014 2.09942 A26 2.06476 0.00032 0.00175 0.00095 0.00270 2.06745 A27 2.11887 -0.00030 -0.00154 -0.00102 -0.00256 2.11631 A28 2.08331 -0.00003 0.00015 -0.00005 0.00009 2.08340 A29 1.91731 -0.00002 -0.00003 -0.00003 -0.00006 1.91725 A30 2.15910 -0.00000 0.00006 -0.00003 0.00003 2.15913 A31 2.20676 0.00002 -0.00003 0.00005 0.00002 2.20679 A32 1.97660 -0.00000 -0.00000 0.00001 0.00001 1.97661 A33 1.87342 0.00000 -0.00005 0.00006 0.00001 1.87343 A34 1.87475 -0.00001 0.00005 -0.00010 -0.00006 1.87469 A35 1.94499 0.00000 -0.00000 0.00005 0.00005 1.94504 A36 1.94745 0.00000 0.00001 -0.00002 -0.00001 1.94744 A37 1.83932 -0.00000 -0.00001 -0.00000 -0.00001 1.83932 A38 1.92283 -0.00000 -0.00002 -0.00000 -0.00002 1.92281 A39 1.94084 0.00000 0.00001 0.00001 0.00002 1.94086 A40 1.94041 -0.00000 0.00000 -0.00002 -0.00002 1.94039 A41 1.89060 0.00000 -0.00000 0.00001 0.00001 1.89061 A42 1.89131 0.00000 0.00000 -0.00002 -0.00001 1.89129 A43 1.87607 0.00000 0.00001 0.00001 0.00002 1.87609 D1 -3.13675 -0.00006 -0.00123 -0.00107 -0.00230 -3.13905 D2 0.00199 0.00007 0.00200 -0.00085 0.00115 0.00315 D3 -1.03503 -0.00012 -0.00183 -0.00127 -0.00310 -1.03813 D4 2.10371 0.00002 0.00141 -0.00106 0.00036 2.10406 D5 1.04626 -0.00005 -0.00064 -0.00103 -0.00167 1.04459 D6 -2.09818 0.00009 0.00260 -0.00082 0.00178 -2.09640 D7 0.00119 0.00007 0.00107 0.00051 0.00158 0.00277 D8 -3.13958 0.00006 0.00103 0.00054 0.00157 -3.13802 D9 -3.13755 -0.00007 -0.00216 0.00029 -0.00187 -3.13942 D10 0.00486 -0.00007 -0.00220 0.00032 -0.00188 0.00298 D11 3.13830 -0.00001 -0.00008 0.00001 -0.00008 3.13822 D12 0.00323 -0.00001 -0.00002 -0.00006 -0.00008 0.00315 D13 -0.00412 -0.00001 -0.00004 -0.00002 -0.00006 -0.00418 D14 -3.13919 -0.00001 0.00002 -0.00009 -0.00006 -3.13925 D15 -3.13920 0.00001 0.00012 0.00001 0.00013 -3.13907 D16 0.00069 0.00000 0.00010 -0.00003 0.00007 0.00077 D17 0.00319 0.00001 0.00008 0.00004 0.00011 0.00331 D18 -3.14010 0.00000 0.00006 -0.00000 0.00006 -3.14004 D19 0.00053 0.00000 0.00001 -0.00004 -0.00003 0.00050 D20 -3.07213 0.00000 -0.00010 -0.00010 -0.00021 -3.07234 D21 3.13582 0.00000 -0.00006 0.00002 -0.00004 3.13578 D22 0.06316 -0.00000 -0.00017 -0.00004 -0.00021 0.06294 D23 0.00399 -0.00000 -0.00002 0.00008 0.00006 0.00405 D24 3.13945 -0.00000 0.00003 0.00003 0.00006 3.13951 D25 3.07362 0.00001 0.00010 0.00017 0.00027 3.07389 D26 -0.07410 0.00001 0.00015 0.00012 0.00027 -0.07382 D27 -2.13143 0.00004 -0.00144 0.00211 0.00066 -2.13077 D28 1.07928 0.00004 -0.00155 0.00204 0.00049 1.07977 D29 -0.00492 -0.00000 0.00006 -0.00006 -0.00000 -0.00492 D30 3.13773 -0.00000 0.00007 -0.00005 0.00002 3.13776 D31 -3.14033 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D32 0.00232 0.00000 0.00002 0.00000 0.00002 0.00234 D33 0.00135 -0.00000 -0.00008 -0.00000 -0.00009 0.00127 D34 -3.13848 0.00000 -0.00007 0.00004 -0.00003 -3.13852 D35 -3.14130 -0.00000 -0.00010 -0.00001 -0.00011 -3.14141 D36 0.00205 0.00000 -0.00009 0.00003 -0.00006 0.00199 D37 -3.13768 -0.00003 -0.00088 -0.00091 -0.00179 -3.13947 D38 0.00831 -0.00002 -0.00086 0.00013 -0.00074 0.00758 D39 3.12756 0.00001 -0.00057 0.00178 0.00121 3.12877 D40 -1.00138 0.00002 -0.00061 0.00190 0.00129 -1.00009 D41 0.96921 0.00002 -0.00062 0.00188 0.00126 0.97047 D42 -0.01858 0.00000 -0.00059 0.00071 0.00012 -0.01846 D43 2.13567 0.00001 -0.00063 0.00083 0.00020 2.13587 D44 -2.17693 0.00000 -0.00064 0.00081 0.00017 -2.17676 D45 3.13679 0.00000 -0.00008 0.00016 0.00009 3.13688 D46 -1.05000 0.00000 -0.00008 0.00019 0.00010 -1.04989 D47 1.03979 0.00001 -0.00007 0.00019 0.00013 1.03992 D48 1.02242 -0.00000 -0.00001 0.00004 0.00003 1.02245 D49 3.11882 -0.00000 -0.00002 0.00006 0.00005 3.11886 D50 -1.07458 0.00000 0.00000 0.00007 0.00007 -1.07451 D51 -1.02845 -0.00000 -0.00001 0.00002 0.00001 -1.02844 D52 1.06794 -0.00000 -0.00002 0.00004 0.00003 1.06797 D53 -3.12545 -0.00000 0.00000 0.00005 0.00005 -3.12540 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.008331 0.001800 NO RMS Displacement 0.002588 0.001200 NO Predicted change in Energy=-5.120449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110660 0.001356 0.030423 2 6 0 -0.019292 0.006210 1.543085 3 6 0 1.334548 0.004342 2.189330 4 6 0 2.515637 0.001546 1.442093 5 6 0 3.740189 0.003960 2.089407 6 6 0 3.821502 0.008540 3.474579 7 6 0 2.645101 0.005789 4.218027 8 6 0 1.410930 0.004460 3.584960 9 1 0 0.489383 0.005166 4.151657 10 1 0 2.698933 0.005707 5.299828 11 1 0 4.787186 0.008422 3.961430 12 8 0 4.883202 0.086963 1.291159 13 6 0 5.832002 -0.903013 1.368294 14 6 0 6.969201 -0.598076 0.422933 15 6 0 8.078483 -1.642675 0.459360 16 1 0 8.869546 -1.376211 -0.243765 17 1 0 8.516280 -1.718581 1.455392 18 1 0 7.699221 -2.629526 0.191945 19 1 0 6.542592 -0.502354 -0.580313 20 1 0 7.345953 0.398004 0.674443 21 8 0 5.739312 -1.858780 2.085606 22 1 0 2.503837 0.003505 0.360568 23 8 0 -1.026785 0.010907 2.222469 24 1 0 -1.160026 0.006155 -0.255751 25 1 0 0.385799 0.877738 -0.394276 26 1 0 0.375251 -0.884717 -0.386454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515426 0.000000 3 C 2.597983 1.500173 0.000000 4 C 2.981652 2.536945 1.397621 0.000000 5 C 4.366745 3.798970 2.407716 1.385117 0.000000 6 C 5.227252 4.299114 2.799433 2.415850 1.387564 7 C 5.013010 3.775488 2.415194 2.778955 2.393792 8 C 3.866521 2.492949 1.397719 2.410865 2.768055 9 H 4.164689 2.657706 2.136593 3.383409 3.849755 10 H 5.971638 4.637011 3.396578 3.862089 3.375058 11 H 6.280268 5.380579 3.880859 3.392203 2.144922 12 O 5.151257 4.909628 3.661487 2.373909 1.396628 13 C 6.158167 5.924094 4.660954 3.438306 2.391294 14 C 7.116026 7.103446 5.935688 4.607870 3.683219 15 C 8.363545 8.334701 7.154448 5.883407 4.918257 16 H 9.089388 9.171443 8.037541 6.716582 5.801626 17 H 8.911387 8.708536 7.421887 6.242334 5.116656 18 H 8.242686 8.267293 7.171881 5.946003 5.119526 19 H 6.700186 6.915619 5.920421 4.534358 3.903488 20 H 7.494877 7.426633 6.211832 4.906976 3.893447 21 O 6.473489 6.077338 4.783715 3.777168 2.732454 22 H 2.635261 2.786491 2.170624 1.081591 2.125429 23 O 2.375803 1.215165 2.361574 3.627372 4.768835 24 H 1.087698 2.130043 3.493039 4.048851 5.432484 25 H 1.093108 2.162643 2.887554 2.945535 4.264282 26 H 1.093170 2.161605 2.888831 2.951322 4.271118 6 7 8 9 10 6 C 0.000000 7 C 1.391632 0.000000 8 C 2.413102 1.387067 0.000000 9 H 3.400215 2.156740 1.081848 0.000000 10 H 2.142826 1.083140 2.144697 2.490062 0.000000 11 H 1.081466 2.157401 3.397183 4.302013 2.480347 12 O 2.429132 3.685409 4.162332 5.243547 4.565858 13 C 3.051144 4.370725 5.028220 6.092247 5.108704 14 C 4.425894 5.784914 6.423072 7.500355 6.510288 15 C 5.471741 6.809306 7.545773 8.599004 7.422052 16 H 6.420776 7.782108 8.496843 9.563214 8.409374 17 H 5.394535 6.713892 7.615112 8.641309 7.182923 18 H 5.724665 6.978420 7.615316 8.637285 7.618254 19 H 4.909938 6.202637 6.628749 7.700030 7.043287 20 H 4.518208 5.899901 6.621971 7.697915 6.568324 21 O 3.015646 4.194993 4.945161 5.941768 4.801191 22 H 3.381321 3.860045 3.404578 4.293062 4.943111 23 O 5.007361 4.179117 2.792646 2.453683 4.832301 24 H 6.223423 5.873132 4.621783 4.705932 6.764320 25 H 5.246675 5.209422 4.200932 4.630077 6.207563 26 H 5.251870 5.210227 4.199452 4.625945 6.206944 11 12 13 14 15 11 H 0.000000 12 O 2.673150 0.000000 13 C 2.940528 1.373398 0.000000 14 C 4.201189 2.361035 1.509939 0.000000 15 C 5.081658 3.727379 2.533759 1.524146 0.000000 16 H 6.022169 4.515285 3.471213 2.159002 1.091406 17 H 4.813409 4.060322 2.806793 2.171395 1.090646 18 H 5.444973 4.064178 2.801990 2.170961 1.090515 19 H 4.895893 2.569684 2.112471 1.094377 2.177203 20 H 4.183700 2.557778 2.113320 1.094246 2.178814 21 O 2.812774 2.269358 1.198590 2.422083 2.857114 22 H 4.263791 2.556236 3.593601 4.506136 5.813462 23 O 6.068463 5.983399 6.971931 8.218575 9.420657 24 H 7.290676 6.238595 7.235507 8.179856 9.411699 25 H 6.253007 4.867510 5.994903 6.796105 8.139937 26 H 6.258352 4.907156 5.731981 6.649621 7.786507 16 17 18 19 20 16 H 0.000000 17 H 1.768939 0.000000 18 H 1.769266 1.758893 0.000000 19 H 2.508307 3.085246 2.541462 0.000000 20 H 2.512424 2.541550 3.086023 1.740817 0.000000 21 O 3.931565 2.851032 2.832181 3.097140 3.108979 22 H 6.541489 6.349306 5.826946 4.177642 4.868289 23 O 10.292898 9.728804 9.340133 8.087922 8.523436 24 H 10.124396 9.976654 9.253837 7.726205 8.565658 25 H 8.779345 8.733091 8.132079 6.312319 7.058049 26 H 8.509699 8.388331 7.551122 6.182223 7.166699 21 22 23 24 25 21 O 0.000000 22 H 4.112439 0.000000 23 O 7.021005 3.991493 0.000000 24 H 7.520691 3.715340 2.481804 0.000000 25 H 6.503726 2.412501 3.097441 1.780006 0.000000 26 H 5.986070 2.424430 3.094241 1.779834 1.762504 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.212695 -2.243765 0.070921 2 6 0 -3.331456 -0.735130 0.151116 3 6 0 -2.098259 0.101167 -0.023101 4 6 0 -0.842713 -0.465092 -0.260378 5 6 0 0.263426 0.353569 -0.417860 6 6 0 0.152353 1.734716 -0.344176 7 6 0 -1.097159 2.297679 -0.102444 8 6 0 -2.214821 1.491743 0.056462 9 1 0 -3.191976 1.917358 0.241974 10 1 0 -1.192726 3.374770 -0.039733 11 1 0 1.028234 2.356879 -0.467933 12 8 0 1.474270 -0.265043 -0.736833 13 6 0 2.557317 -0.092108 0.089803 14 6 0 3.745065 -0.847600 -0.456463 15 6 0 4.999563 -0.693780 0.395355 16 1 0 5.822821 -1.262002 -0.041150 17 1 0 5.303329 0.351388 0.465055 18 1 0 4.833052 -1.055134 1.410698 19 1 0 3.449852 -1.897427 -0.547958 20 1 0 3.909742 -0.501942 -1.481536 21 8 0 2.530411 0.562975 1.093177 22 1 0 -0.706478 -1.535694 -0.331708 23 8 0 -4.408599 -0.210513 0.354010 24 1 0 -4.198519 -2.679601 0.216816 25 1 0 -2.818333 -2.554043 -0.900208 26 1 0 -2.531379 -2.622290 0.837440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6046937 0.3174716 0.2784148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.2783692094 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.67D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000246 -0.000005 -0.000053 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287486840 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0040 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 0.000030598 -0.000037518 0.000014093 2 6 -0.000143097 0.000035767 -0.000054844 3 6 0.000056862 -0.000017189 0.000051297 4 6 -0.000119741 -0.000017844 -0.000047065 5 6 0.000075747 -0.000019638 0.000154359 6 6 0.000101492 0.000013865 -0.000222062 7 6 -0.000233692 -0.000000760 0.000017844 8 6 0.000099994 -0.000002191 0.000035911 9 1 -0.000003926 0.000001114 0.000030207 10 1 0.000013085 -0.000001222 -0.000007070 11 1 0.000004167 0.000002864 0.000011194 12 8 0.000049246 0.000090510 0.000047584 13 6 -0.000055485 -0.000136619 -0.000110789 14 6 0.000000899 0.000007768 0.000011176 15 6 0.000004967 0.000004726 0.000006048 16 1 -0.000000023 -0.000000528 -0.000000662 17 1 -0.000001394 -0.000001138 -0.000001702 18 1 -0.000001163 -0.000001070 -0.000001846 19 1 -0.000002618 0.000010527 0.000014264 20 1 0.000014313 0.000003869 0.000005774 21 8 0.000021054 0.000048599 0.000042994 22 1 -0.000018488 -0.000000973 0.000032493 23 8 0.000121981 0.000000093 -0.000030161 24 1 0.000008641 0.000000764 0.000004962 25 1 -0.000016401 0.000011815 0.000003294 26 1 -0.000007018 0.000004408 -0.000007293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233692 RMS 0.000059685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144418 RMS 0.000030544 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.37D-06 DEPred=-5.12D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-03 DXNew= 5.2236D-01 2.9357D-02 Trust test= 1.05D+00 RLast= 9.79D-03 DXMaxT set to 3.11D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00447 0.00560 0.00626 0.00762 0.01005 Eigenvalues --- 0.01654 0.01705 0.02056 0.02116 0.02170 Eigenvalues --- 0.02181 0.02213 0.02217 0.02223 0.02228 Eigenvalues --- 0.02274 0.03595 0.04004 0.05236 0.05569 Eigenvalues --- 0.05641 0.07068 0.07411 0.09689 0.12421 Eigenvalues --- 0.13013 0.15948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16065 0.16221 0.16454 Eigenvalues --- 0.21794 0.21893 0.22948 0.23609 0.23902 Eigenvalues --- 0.24668 0.24987 0.25000 0.25014 0.25075 Eigenvalues --- 0.28403 0.29976 0.30976 0.31377 0.33736 Eigenvalues --- 0.34321 0.34328 0.34493 0.34548 0.34649 Eigenvalues --- 0.34730 0.34754 0.35079 0.35629 0.35767 Eigenvalues --- 0.35833 0.36840 0.39567 0.43274 0.43540 Eigenvalues --- 0.46434 0.46827 0.47694 0.48322 0.50496 Eigenvalues --- 0.96623 1.05305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.27627240D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89108 0.31436 -0.06733 -0.29813 0.16002 Iteration 1 RMS(Cart)= 0.00208919 RMS(Int)= 0.00001008 Iteration 2 RMS(Cart)= 0.00000353 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 2.86374 -0.00002 0.00065 -0.00071 -0.00006 2.86368 R2 2.05545 -0.00001 -0.00004 -0.00003 -0.00007 2.05538 R3 2.06568 0.00000 -0.00014 0.00015 0.00002 2.06569 R4 2.06579 -0.00000 -0.00013 0.00013 -0.00000 2.06579 R5 2.83492 0.00003 0.00120 -0.00087 0.00032 2.83524 R6 2.29633 -0.00012 -0.00014 -0.00007 -0.00021 2.29612 R7 2.64112 -0.00004 0.00076 -0.00089 -0.00014 2.64098 R8 2.64131 0.00001 -0.00004 0.00020 0.00016 2.64147 R9 2.61749 0.00009 0.00022 0.00010 0.00032 2.61781 R10 2.04391 -0.00003 -0.00078 0.00062 -0.00016 2.04375 R11 2.62212 -0.00014 -0.00040 -0.00009 -0.00049 2.62162 R12 2.63924 0.00002 0.00020 -0.00015 0.00005 2.63930 R13 2.62980 0.00013 0.00011 0.00033 0.00044 2.63024 R14 2.04368 0.00001 -0.00002 0.00006 0.00003 2.04371 R15 2.62118 -0.00012 -0.00011 -0.00032 -0.00043 2.62075 R16 2.04684 -0.00001 -0.00006 0.00002 -0.00004 2.04680 R17 2.04440 0.00002 0.00013 -0.00003 0.00009 2.04449 R18 2.59535 0.00003 0.00010 -0.00001 0.00008 2.59543 R19 2.85337 -0.00000 0.00001 -0.00004 -0.00003 2.85334 R20 2.26501 -0.00001 0.00002 -0.00003 -0.00002 2.26499 R21 2.88022 0.00000 0.00002 -0.00002 -0.00000 2.88021 R22 2.06807 -0.00001 -0.00000 -0.00003 -0.00003 2.06804 R23 2.06782 0.00001 -0.00000 0.00003 0.00003 2.06785 R24 2.06246 0.00000 0.00000 -0.00000 -0.00000 2.06246 R25 2.06102 -0.00000 -0.00000 -0.00001 -0.00001 2.06102 R26 2.06078 0.00000 -0.00000 0.00001 0.00001 2.06078 A1 1.89734 -0.00001 0.00029 -0.00043 -0.00014 1.89720 A2 1.93678 -0.00001 0.00026 -0.00025 0.00001 1.93679 A3 1.93526 0.00002 0.00023 -0.00004 0.00019 1.93545 A4 1.90965 -0.00001 -0.00060 0.00042 -0.00018 1.90948 A5 1.90930 -0.00000 -0.00058 0.00052 -0.00007 1.90923 A6 1.87529 0.00000 0.00037 -0.00020 0.00018 1.87546 A7 2.07648 0.00002 0.00249 -0.00225 0.00018 2.07666 A8 2.10377 0.00004 -0.00118 0.00147 0.00023 2.10399 A9 2.10294 -0.00006 -0.00112 0.00078 -0.00041 2.10254 A10 2.13214 -0.00005 0.00117 -0.00155 -0.00038 2.13177 A11 2.07083 0.00004 -0.00042 0.00079 0.00037 2.07120 A12 2.08021 0.00001 -0.00075 0.00076 0.00000 2.08022 A13 2.09122 0.00000 0.00056 -0.00049 0.00007 2.09129 A14 2.12397 -0.00002 0.00000 -0.00016 -0.00015 2.12382 A15 2.06798 0.00002 -0.00057 0.00065 0.00008 2.06806 A16 2.11571 -0.00003 -0.00029 0.00017 -0.00012 2.11559 A17 2.04489 0.00005 0.00046 -0.00020 0.00026 2.04515 A18 2.12047 -0.00002 -0.00019 0.00006 -0.00012 2.12035 A19 2.07574 0.00001 -0.00002 0.00005 0.00004 2.07578 A20 2.09639 0.00000 -0.00012 0.00017 0.00004 2.09643 A21 2.11103 -0.00001 0.00014 -0.00022 -0.00008 2.11095 A22 2.10405 0.00001 0.00026 -0.00017 0.00009 2.10414 A23 2.08467 -0.00002 -0.00015 -0.00003 -0.00018 2.08449 A24 2.09447 0.00001 -0.00011 0.00019 0.00008 2.09455 A25 2.09942 -0.00002 0.00023 -0.00031 -0.00008 2.09934 A26 2.06745 0.00003 0.00015 0.00013 0.00027 2.06773 A27 2.11631 -0.00002 -0.00038 0.00019 -0.00019 2.11612 A28 2.08340 -0.00006 0.00037 -0.00068 -0.00032 2.08309 A29 1.91725 0.00000 0.00004 -0.00005 -0.00001 1.91724 A30 2.15913 -0.00001 0.00004 -0.00010 -0.00006 2.15907 A31 2.20679 0.00001 -0.00008 0.00017 0.00009 2.20688 A32 1.97661 0.00000 0.00005 -0.00005 -0.00001 1.97660 A33 1.87343 -0.00001 -0.00002 0.00005 0.00003 1.87346 A34 1.87469 0.00000 -0.00003 -0.00001 -0.00004 1.87465 A35 1.94504 0.00001 -0.00000 0.00009 0.00009 1.94513 A36 1.94744 -0.00001 -0.00001 -0.00006 -0.00007 1.94737 A37 1.83932 -0.00000 0.00000 -0.00001 -0.00001 1.83931 A38 1.92281 0.00000 0.00004 -0.00004 -0.00001 1.92281 A39 1.94086 0.00000 -0.00001 0.00002 0.00001 1.94087 A40 1.94039 -0.00000 -0.00001 0.00000 -0.00001 1.94038 A41 1.89061 0.00000 -0.00001 0.00002 0.00002 1.89063 A42 1.89129 -0.00000 -0.00001 -0.00000 -0.00001 1.89128 A43 1.87609 0.00000 -0.00000 0.00000 0.00000 1.87609 D1 -3.13905 -0.00000 -0.00059 -0.00058 -0.00117 -3.14021 D2 0.00315 0.00000 -0.00000 -0.00102 -0.00102 0.00212 D3 -1.03813 -0.00002 -0.00099 -0.00049 -0.00147 -1.03960 D4 2.10406 -0.00001 -0.00040 -0.00093 -0.00133 2.10274 D5 1.04459 -0.00000 -0.00019 -0.00092 -0.00111 1.04347 D6 -2.09640 0.00000 0.00040 -0.00137 -0.00097 -2.09737 D7 0.00277 0.00001 0.00018 0.00038 0.00057 0.00334 D8 -3.13802 0.00001 0.00029 0.00024 0.00052 -3.13749 D9 -3.13942 -0.00000 -0.00041 0.00083 0.00042 -3.13900 D10 0.00298 -0.00000 -0.00030 0.00068 0.00038 0.00336 D11 3.13822 -0.00000 0.00012 -0.00020 -0.00008 3.13814 D12 0.00315 -0.00000 0.00002 -0.00009 -0.00007 0.00308 D13 -0.00418 -0.00000 0.00001 -0.00005 -0.00004 -0.00422 D14 -3.13925 -0.00000 -0.00008 0.00006 -0.00003 -3.13928 D15 -3.13907 0.00000 0.00002 -0.00003 -0.00001 -3.13908 D16 0.00077 0.00000 -0.00006 0.00006 0.00001 0.00078 D17 0.00331 -0.00000 0.00012 -0.00017 -0.00005 0.00325 D18 -3.14004 -0.00000 0.00004 -0.00008 -0.00003 -3.14008 D19 0.00050 0.00000 -0.00022 0.00032 0.00010 0.00061 D20 -3.07234 -0.00000 0.00007 -0.00016 -0.00009 -3.07242 D21 3.13578 0.00000 -0.00012 0.00021 0.00009 3.13587 D22 0.06294 -0.00000 0.00017 -0.00027 -0.00010 0.06284 D23 0.00405 -0.00000 0.00028 -0.00036 -0.00007 0.00397 D24 3.13951 -0.00000 0.00015 -0.00017 -0.00002 3.13949 D25 3.07389 0.00000 0.00001 0.00013 0.00014 3.07403 D26 -0.07382 0.00000 -0.00012 0.00031 0.00019 -0.07363 D27 -2.13077 0.00004 0.00005 0.00299 0.00303 -2.12774 D28 1.07977 0.00004 0.00034 0.00250 0.00284 1.08262 D29 -0.00492 -0.00000 -0.00015 0.00013 -0.00002 -0.00494 D30 3.13776 -0.00000 -0.00012 0.00013 0.00001 3.13777 D31 -3.14033 -0.00000 -0.00001 -0.00006 -0.00007 -3.14041 D32 0.00234 -0.00000 0.00001 -0.00006 -0.00005 0.00230 D33 0.00127 0.00000 -0.00006 0.00014 0.00008 0.00135 D34 -3.13852 0.00000 0.00002 0.00004 0.00006 -3.13846 D35 -3.14141 0.00000 -0.00008 0.00013 0.00005 -3.14136 D36 0.00199 0.00000 -0.00000 0.00004 0.00003 0.00202 D37 -3.13947 0.00003 0.00012 0.00161 0.00173 -3.13774 D38 0.00758 -0.00002 -0.00023 -0.00140 -0.00162 0.00595 D39 3.12877 -0.00002 -0.00008 -0.00022 -0.00030 3.12847 D40 -1.00009 -0.00002 -0.00006 -0.00011 -0.00017 -1.00026 D41 0.97047 -0.00002 -0.00008 -0.00010 -0.00018 0.97029 D42 -0.01846 0.00003 0.00028 0.00288 0.00316 -0.01530 D43 2.13587 0.00004 0.00030 0.00299 0.00330 2.13917 D44 -2.17676 0.00003 0.00029 0.00300 0.00329 -2.17347 D45 3.13688 -0.00000 0.00001 0.00017 0.00018 3.13705 D46 -1.04989 0.00000 0.00002 0.00018 0.00020 -1.04969 D47 1.03992 0.00000 0.00001 0.00020 0.00020 1.04012 D48 1.02245 -0.00000 -0.00000 0.00007 0.00007 1.02252 D49 3.11886 0.00000 0.00001 0.00009 0.00010 3.11896 D50 -1.07451 0.00000 -0.00001 0.00010 0.00010 -1.07441 D51 -1.02844 -0.00000 0.00000 0.00007 0.00007 -1.02838 D52 1.06797 0.00000 0.00001 0.00008 0.00009 1.06806 D53 -3.12540 0.00000 -0.00000 0.00010 0.00010 -3.12531 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008745 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-5.825920D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110254 -0.000088 0.030261 2 6 0 -0.019090 0.005808 1.542901 3 6 0 1.334700 0.004501 2.189647 4 6 0 2.515685 0.001966 1.442377 5 6 0 3.740472 0.004996 2.089609 6 6 0 3.821784 0.009817 3.474518 7 6 0 2.645223 0.006770 4.218147 8 6 0 1.411165 0.004936 3.585358 9 1 0 0.489763 0.005463 4.152386 10 1 0 2.699298 0.006883 5.299917 11 1 0 4.787468 0.010162 3.961408 12 8 0 4.883581 0.088117 1.291459 13 6 0 5.830775 -0.903603 1.366687 14 6 0 6.969698 -0.597374 0.423850 15 6 0 8.077514 -1.643577 0.458705 16 1 0 8.870006 -1.375983 -0.242378 17 1 0 8.513676 -1.723208 1.455161 18 1 0 7.697325 -2.629068 0.187603 19 1 0 6.544648 -0.497930 -0.579677 20 1 0 7.347496 0.397402 0.678988 21 8 0 5.737130 -1.859824 2.083254 22 1 0 2.503653 0.003673 0.360940 23 8 0 -1.026427 0.010730 2.222313 24 1 0 -1.159591 0.003221 -0.255893 25 1 0 0.384898 0.876815 -0.394910 26 1 0 0.376724 -0.885769 -0.386202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515396 0.000000 3 C 2.598242 1.500344 0.000000 4 C 2.981549 2.536771 1.397549 0.000000 5 C 4.366810 3.799105 2.407851 1.385287 0.000000 6 C 5.227230 4.299242 2.799376 2.415689 1.387303 7 C 5.013092 3.775647 2.415013 2.778795 2.393794 8 C 3.866970 2.493444 1.397804 2.410880 2.768201 9 H 4.165569 2.658635 2.136881 3.383566 3.849956 10 H 5.971843 4.637327 3.396456 3.861910 3.374926 11 H 6.280263 5.380725 3.880821 3.392135 2.144728 12 O 5.151387 4.909805 3.661732 2.374264 1.396656 13 C 6.156151 5.922753 4.660108 3.437384 2.391137 14 C 7.115994 7.103468 5.935780 4.608127 3.683137 15 C 8.362067 8.333724 7.153870 5.882973 4.918086 16 H 9.089141 9.171292 8.037494 6.716735 5.801498 17 H 8.909076 8.706623 7.420386 6.241176 5.115924 18 H 8.239817 8.265740 7.171252 5.945266 5.119824 19 H 6.701313 6.916773 5.921583 4.535542 3.904026 20 H 7.496458 7.427401 6.212099 4.907701 3.892872 21 O 6.470340 6.075083 4.782093 3.775539 2.732075 22 H 2.634743 2.785906 2.170397 1.081506 2.125563 23 O 2.375833 1.215053 2.361362 3.626974 4.768750 24 H 1.087659 2.129885 3.493159 4.048676 5.432495 25 H 1.093117 2.162630 2.888424 2.946394 4.265300 26 H 1.093169 2.161716 2.888822 2.950750 4.270585 6 7 8 9 10 6 C 0.000000 7 C 1.391865 0.000000 8 C 2.413171 1.386840 0.000000 9 H 3.400277 2.156464 1.081897 0.000000 10 H 2.142910 1.083120 2.144528 2.489754 0.000000 11 H 1.081484 2.157577 3.397185 4.301949 2.480338 12 O 2.428845 3.685426 4.162519 5.243793 4.565679 13 C 3.051776 4.371195 5.028011 6.092038 5.109348 14 C 4.425452 5.784701 6.423021 7.500330 6.509799 15 C 5.471753 6.809320 7.545446 8.598638 7.422032 16 H 6.420304 7.781787 8.496635 9.562991 8.408745 17 H 5.393981 6.713096 7.613795 8.639821 7.182086 18 H 5.726023 6.979732 7.615676 8.637662 7.619992 19 H 4.910020 6.203173 6.629709 7.701133 7.043521 20 H 4.516177 5.898272 6.621257 7.697182 6.565915 21 O 3.016575 4.195454 4.944453 5.940998 4.802077 22 H 3.381106 3.859806 3.404469 4.293113 4.942852 23 O 5.007312 4.179042 2.792809 2.454392 4.832462 24 H 6.223352 5.873131 4.622121 4.706729 6.764470 25 H 5.247509 5.210215 4.201896 4.631214 6.208404 26 H 5.251254 5.209870 4.199608 4.626645 6.206700 11 12 13 14 15 11 H 0.000000 12 O 2.672815 0.000000 13 C 2.942114 1.373443 0.000000 14 C 4.200660 2.361044 1.509922 0.000000 15 C 5.082143 3.727393 2.533738 1.524144 0.000000 16 H 6.021655 4.515288 3.471189 2.158995 1.091406 17 H 4.813571 4.060208 2.806695 2.171399 1.090642 18 H 5.447422 4.064327 2.802048 2.170953 1.090519 19 H 4.895640 2.569776 2.112468 1.094359 2.177252 20 H 4.180667 2.557667 2.113288 1.094260 2.178772 21 O 2.815345 2.269352 1.198581 2.422112 2.857152 22 H 4.263710 2.556766 3.592272 4.506747 5.812996 23 O 6.068429 5.983366 6.970605 8.218411 9.419597 24 H 7.290623 6.238704 7.233278 8.179737 9.409926 25 H 6.253896 4.868679 5.994222 6.797293 8.139864 26 H 6.257720 4.906603 5.728840 6.648808 7.783978 16 17 18 19 20 16 H 0.000000 17 H 1.768947 0.000000 18 H 1.769261 1.758895 0.000000 19 H 2.508393 3.085278 2.541482 0.000000 20 H 2.512338 2.541536 3.085994 1.740811 0.000000 21 O 3.931612 2.849977 2.833301 3.098071 3.108104 22 H 6.542009 6.348213 5.825426 4.179235 4.870215 23 O 10.292573 9.726697 9.338760 8.088947 8.523730 24 H 10.123991 9.973983 9.250437 7.727308 8.567375 25 H 8.780400 8.732692 8.130322 6.313999 7.061223 26 H 8.508632 8.384622 7.547154 6.183133 7.167483 21 22 23 24 25 21 O 0.000000 22 H 4.110275 0.000000 23 O 7.018833 3.990768 0.000000 24 H 7.517134 3.714813 2.481793 0.000000 25 H 6.502067 2.413050 3.097062 1.779870 0.000000 26 H 5.981717 2.423459 3.094656 1.779760 1.762624 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.211626 -2.244261 0.070572 2 6 0 -3.330977 -0.735710 0.150927 3 6 0 -2.098109 0.101408 -0.023142 4 6 0 -0.842621 -0.464525 -0.261076 5 6 0 0.263540 0.354393 -0.418563 6 6 0 0.152262 1.735218 -0.344078 7 6 0 -1.097464 2.297960 -0.101606 8 6 0 -2.214856 1.492012 0.057164 9 1 0 -3.191948 1.917685 0.243160 10 1 0 -1.192980 3.375002 -0.038305 11 1 0 1.027972 2.357660 -0.467799 12 8 0 1.474537 -0.263684 -0.738117 13 6 0 2.556537 -0.093422 0.090518 14 6 0 3.745518 -0.845523 -0.457689 15 6 0 4.999039 -0.694012 0.395976 16 1 0 5.823308 -1.259507 -0.042158 17 1 0 5.301629 0.351165 0.470443 18 1 0 4.831933 -1.059889 1.409604 19 1 0 3.451388 -1.895212 -0.553929 20 1 0 3.910907 -0.495374 -1.481138 21 8 0 2.528768 0.559992 1.094945 22 1 0 -0.706426 -1.535013 -0.332931 23 8 0 -4.408090 -0.211344 0.353959 24 1 0 -4.197112 -2.680390 0.217581 25 1 0 -2.818504 -2.554373 -0.901122 26 1 0 -2.529350 -2.622692 0.836280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6040807 0.3175270 0.2784787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.2907966067 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.67D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000360 0.000022 -0.000044 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287487125 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0040 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 0.000023363 -0.000032367 0.000004839 2 6 0.000057802 0.000011459 0.000038776 3 6 0.000035929 -0.000007081 -0.000044722 4 6 -0.000023948 -0.000014140 0.000039272 5 6 -0.000040672 -0.000032374 -0.000021008 6 6 0.000015792 0.000017206 -0.000014951 7 6 0.000011054 0.000004562 0.000014717 8 6 -0.000045412 -0.000003337 -0.000029822 9 1 0.000008544 0.000000574 -0.000013764 10 1 0.000007993 -0.000001346 0.000007070 11 1 -0.000000294 0.000000330 0.000010007 12 8 -0.000014387 0.000013767 -0.000038043 13 6 0.000147776 0.000125440 0.000234832 14 6 -0.000058928 -0.000068024 -0.000092732 15 6 0.000001666 -0.000000127 -0.000002778 16 1 0.000000149 -0.000002092 -0.000001762 17 1 -0.000005615 0.000000748 -0.000001393 18 1 0.000003187 -0.000003536 -0.000002445 19 1 0.000020263 0.000015378 -0.000012328 20 1 -0.000012953 -0.000006871 0.000023391 21 8 -0.000053344 -0.000044970 -0.000085789 22 1 -0.000005378 0.000000020 -0.000024008 23 8 -0.000050728 0.000007009 0.000007582 24 1 -0.000021722 0.000002108 -0.000003857 25 1 -0.000001978 0.000001654 0.000008426 26 1 0.000001837 0.000016011 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234832 RMS 0.000043737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069246 RMS 0.000020684 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.85D-07 DEPred=-5.83D-07 R= 4.89D-01 Trust test= 4.89D-01 RLast= 8.16D-03 DXMaxT set to 3.11D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00376 0.00449 0.00591 0.00757 0.01176 Eigenvalues --- 0.01705 0.02047 0.02116 0.02170 0.02178 Eigenvalues --- 0.02212 0.02217 0.02223 0.02227 0.02274 Eigenvalues --- 0.03172 0.03692 0.04105 0.05236 0.05569 Eigenvalues --- 0.05641 0.07024 0.07392 0.09689 0.12196 Eigenvalues --- 0.13171 0.15748 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16073 0.16291 0.16423 Eigenvalues --- 0.21675 0.21893 0.22262 0.23504 0.23617 Eigenvalues --- 0.24275 0.24998 0.25000 0.25041 0.25503 Eigenvalues --- 0.28630 0.29976 0.30739 0.31376 0.33458 Eigenvalues --- 0.34322 0.34339 0.34493 0.34556 0.34649 Eigenvalues --- 0.34730 0.34753 0.35114 0.35628 0.35709 Eigenvalues --- 0.35819 0.36497 0.37667 0.43164 0.43570 Eigenvalues --- 0.46452 0.46626 0.47021 0.48276 0.50506 Eigenvalues --- 0.96311 1.05306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.44918150D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79505 0.73254 -0.27253 -0.05956 -0.17890 RFO-DIIS coefs: -0.01658 Iteration 1 RMS(Cart)= 0.00150877 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86368 -0.00001 0.00016 -0.00019 -0.00003 2.86366 R2 2.05538 0.00002 -0.00003 0.00007 0.00004 2.05542 R3 2.06569 -0.00000 -0.00003 0.00002 -0.00000 2.06569 R4 2.06579 -0.00001 -0.00003 0.00000 -0.00002 2.06577 R5 2.83524 -0.00003 0.00062 -0.00072 -0.00010 2.83514 R6 2.29612 0.00005 -0.00019 0.00020 0.00001 2.29613 R7 2.64098 -0.00003 -0.00029 0.00018 -0.00011 2.64087 R8 2.64147 -0.00003 0.00053 -0.00055 -0.00002 2.64145 R9 2.61781 0.00001 0.00027 -0.00023 0.00004 2.61786 R10 2.04375 0.00002 -0.00020 0.00024 0.00005 2.04380 R11 2.62162 0.00000 -0.00031 0.00028 -0.00003 2.62160 R12 2.63930 0.00001 0.00006 -0.00005 0.00002 2.63932 R13 2.63024 0.00000 0.00020 -0.00016 0.00004 2.63028 R14 2.04371 0.00000 0.00001 0.00000 0.00001 2.04372 R15 2.62075 0.00002 -0.00026 0.00024 -0.00001 2.62074 R16 2.04680 0.00001 -0.00002 0.00004 0.00001 2.04681 R17 2.04449 -0.00001 0.00005 -0.00007 -0.00002 2.04447 R18 2.59543 0.00002 0.00009 -0.00005 0.00003 2.59546 R19 2.85334 0.00000 -0.00002 0.00003 0.00001 2.85335 R20 2.26499 -0.00001 -0.00000 -0.00001 -0.00001 2.26498 R21 2.88021 0.00000 0.00001 0.00000 0.00001 2.88022 R22 2.06804 0.00000 -0.00001 -0.00000 -0.00001 2.06803 R23 2.06785 -0.00001 -0.00000 0.00001 0.00000 2.06786 R24 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R25 2.06102 -0.00000 0.00000 -0.00001 -0.00001 2.06101 R26 2.06078 0.00000 0.00000 0.00000 0.00000 2.06079 A1 1.89720 -0.00000 0.00068 -0.00059 0.00009 1.89729 A2 1.93679 -0.00001 -0.00022 0.00011 -0.00011 1.93668 A3 1.93545 0.00001 -0.00017 0.00018 0.00001 1.93546 A4 1.90948 0.00000 -0.00017 0.00017 0.00000 1.90948 A5 1.90923 0.00000 -0.00014 0.00020 0.00005 1.90929 A6 1.87546 -0.00000 0.00001 -0.00005 -0.00004 1.87542 A7 2.07666 -0.00002 0.00026 -0.00036 -0.00015 2.07651 A8 2.10399 -0.00001 0.00005 0.00005 0.00005 2.10404 A9 2.10254 0.00004 -0.00016 0.00032 0.00010 2.10264 A10 2.13177 0.00003 -0.00070 0.00083 0.00013 2.13189 A11 2.07120 -0.00004 0.00090 -0.00111 -0.00020 2.07100 A12 2.08022 0.00002 -0.00020 0.00028 0.00008 2.08030 A13 2.09129 -0.00001 0.00010 -0.00015 -0.00005 2.09124 A14 2.12382 -0.00000 -0.00010 0.00017 0.00007 2.12389 A15 2.06806 0.00001 0.00001 -0.00002 -0.00002 2.06804 A16 2.11559 0.00000 0.00002 -0.00001 0.00001 2.11560 A17 2.04515 0.00003 0.00014 -0.00008 0.00006 2.04521 A18 2.12035 -0.00003 -0.00016 0.00009 -0.00007 2.12028 A19 2.07578 -0.00000 0.00005 -0.00003 0.00002 2.07580 A20 2.09643 0.00001 -0.00001 0.00004 0.00003 2.09646 A21 2.11095 -0.00001 -0.00004 -0.00001 -0.00005 2.11091 A22 2.10414 -0.00001 -0.00007 0.00003 -0.00004 2.10410 A23 2.08449 -0.00000 -0.00015 0.00012 -0.00003 2.08447 A24 2.09455 0.00001 0.00022 -0.00015 0.00007 2.09462 A25 2.09934 0.00000 0.00012 -0.00013 -0.00001 2.09933 A26 2.06773 -0.00001 -0.00004 -0.00010 -0.00013 2.06759 A27 2.11612 0.00001 -0.00008 0.00023 0.00014 2.11626 A28 2.08309 -0.00004 0.00001 -0.00012 -0.00012 2.08297 A29 1.91724 0.00001 -0.00000 0.00003 0.00003 1.91726 A30 2.15907 -0.00001 -0.00002 -0.00002 -0.00003 2.15904 A31 2.20688 -0.00000 0.00001 -0.00001 0.00000 2.20688 A32 1.97660 0.00000 0.00001 0.00000 0.00001 1.97662 A33 1.87346 0.00003 0.00004 0.00004 0.00008 1.87354 A34 1.87465 -0.00003 -0.00006 -0.00002 -0.00008 1.87457 A35 1.94513 -0.00002 0.00001 0.00001 0.00002 1.94515 A36 1.94737 0.00001 -0.00000 -0.00003 -0.00003 1.94734 A37 1.83931 0.00000 0.00000 -0.00001 -0.00000 1.83931 A38 1.92281 0.00000 0.00001 0.00001 0.00001 1.92282 A39 1.94087 -0.00001 0.00000 -0.00001 -0.00001 1.94086 A40 1.94038 0.00001 -0.00001 0.00001 0.00001 1.94038 A41 1.89063 0.00000 0.00000 0.00000 0.00001 1.89064 A42 1.89128 -0.00000 -0.00001 -0.00000 -0.00001 1.89127 A43 1.87609 -0.00000 0.00000 -0.00001 -0.00000 1.87608 D1 -3.14021 0.00000 -0.00045 0.00012 -0.00033 -3.14054 D2 0.00212 0.00000 -0.00039 0.00006 -0.00033 0.00179 D3 -1.03960 -0.00000 -0.00035 0.00001 -0.00033 -1.03993 D4 2.10274 -0.00000 -0.00029 -0.00005 -0.00034 2.10240 D5 1.04347 -0.00001 -0.00060 0.00015 -0.00045 1.04302 D6 -2.09737 -0.00001 -0.00054 0.00008 -0.00045 -2.09783 D7 0.00334 0.00000 0.00026 -0.00001 0.00025 0.00358 D8 -3.13749 0.00000 0.00029 -0.00007 0.00022 -3.13727 D9 -3.13900 0.00000 0.00020 0.00005 0.00025 -3.13875 D10 0.00336 0.00000 0.00023 -0.00001 0.00022 0.00358 D11 3.13814 -0.00000 0.00003 -0.00006 -0.00003 3.13811 D12 0.00308 0.00000 -0.00002 0.00001 -0.00002 0.00307 D13 -0.00422 0.00000 -0.00000 0.00000 0.00000 -0.00422 D14 -3.13928 0.00000 -0.00006 0.00007 0.00001 -3.13926 D15 -3.13908 0.00000 -0.00001 0.00004 0.00003 -3.13905 D16 0.00078 0.00000 -0.00004 0.00006 0.00001 0.00079 D17 0.00325 0.00000 0.00003 -0.00002 0.00000 0.00326 D18 -3.14008 -0.00000 -0.00001 -0.00001 -0.00001 -3.14009 D19 0.00061 -0.00000 -0.00005 0.00004 -0.00000 0.00060 D20 -3.07242 0.00000 -0.00000 0.00004 0.00004 -3.07239 D21 3.13587 -0.00000 0.00001 -0.00002 -0.00001 3.13586 D22 0.06284 0.00000 0.00005 -0.00003 0.00003 0.06287 D23 0.00397 -0.00000 0.00007 -0.00007 0.00001 0.00398 D24 3.13949 0.00000 0.00002 -0.00000 0.00001 3.13951 D25 3.07403 -0.00000 0.00004 -0.00007 -0.00003 3.07400 D26 -0.07363 -0.00000 -0.00002 -0.00000 -0.00002 -0.07365 D27 -2.12774 0.00004 0.00090 0.00034 0.00124 -2.12650 D28 1.08262 0.00004 0.00094 0.00034 0.00128 1.08390 D29 -0.00494 0.00000 -0.00005 0.00005 -0.00000 -0.00494 D30 3.13777 -0.00000 -0.00005 0.00004 -0.00002 3.13775 D31 -3.14041 0.00000 0.00001 -0.00002 -0.00001 -3.14042 D32 0.00230 -0.00000 0.00000 -0.00003 -0.00003 0.00227 D33 0.00135 -0.00000 -0.00000 -0.00000 -0.00000 0.00135 D34 -3.13846 0.00000 0.00004 -0.00002 0.00002 -3.13844 D35 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D36 0.00202 0.00000 0.00004 -0.00001 0.00003 0.00205 D37 -3.13774 -0.00006 -0.00056 -0.00007 -0.00064 -3.13838 D38 0.00595 0.00005 0.00062 0.00012 0.00074 0.00669 D39 3.12847 0.00007 0.00114 0.00023 0.00138 3.12984 D40 -1.00026 0.00007 0.00119 0.00028 0.00147 -0.99879 D41 0.97029 0.00007 0.00118 0.00028 0.00147 0.97175 D42 -0.01530 -0.00005 -0.00008 0.00003 -0.00005 -0.01535 D43 2.13917 -0.00005 -0.00004 0.00008 0.00004 2.13921 D44 -2.17347 -0.00005 -0.00004 0.00008 0.00004 -2.17344 D45 3.13705 0.00002 0.00007 0.00008 0.00015 3.13720 D46 -1.04969 0.00002 0.00008 0.00008 0.00016 -1.04953 D47 1.04012 0.00002 0.00008 0.00007 0.00015 1.04027 D48 1.02252 -0.00001 0.00001 0.00001 0.00002 1.02254 D49 3.11896 -0.00001 0.00002 0.00001 0.00003 3.11899 D50 -1.07441 -0.00001 0.00002 0.00001 0.00002 -1.07439 D51 -1.02838 -0.00001 -0.00000 0.00003 0.00003 -1.02834 D52 1.06806 -0.00001 0.00001 0.00003 0.00004 1.06811 D53 -3.12531 -0.00001 0.00001 0.00003 0.00003 -3.12527 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005681 0.001800 NO RMS Displacement 0.001509 0.001200 NO Predicted change in Energy=-3.520195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109379 -0.001178 0.030071 2 6 0 -0.018656 0.005224 1.542721 3 6 0 1.334997 0.004465 2.189631 4 6 0 2.516130 0.002283 1.442707 5 6 0 3.740732 0.005849 2.090335 6 6 0 3.821618 0.010872 3.475255 7 6 0 2.644828 0.007472 4.218555 8 6 0 1.410986 0.005095 3.585360 9 1 0 0.489323 0.005360 4.151944 10 1 0 2.698618 0.007721 5.300346 11 1 0 4.787144 0.011649 3.962470 12 8 0 4.884114 0.089346 1.292599 13 6 0 5.830890 -0.902838 1.367298 14 6 0 6.969871 -0.596733 0.424484 15 6 0 8.076331 -1.644441 0.457387 16 1 0 8.868989 -1.376788 -0.243487 17 1 0 8.512643 -1.726215 1.453599 18 1 0 7.694784 -2.629008 0.184832 19 1 0 6.544650 -0.495148 -0.578751 20 1 0 7.349076 0.397140 0.681063 21 8 0 5.736221 -1.860001 2.082463 22 1 0 2.504458 0.003866 0.361240 23 8 0 -1.026163 0.010111 2.221892 24 1 0 -1.158629 0.001436 -0.256486 25 1 0 0.385408 0.875924 -0.395106 26 1 0 0.378337 -0.886625 -0.385994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515381 0.000000 3 C 2.598068 1.500290 0.000000 4 C 2.981418 2.536760 1.397489 0.000000 5 C 4.366703 3.799063 2.407783 1.385310 0.000000 6 C 5.227062 4.299119 2.799313 2.415704 1.387289 7 C 5.012896 3.775479 2.414994 2.778835 2.393811 8 C 3.866734 2.493241 1.397796 2.410875 2.768180 9 H 4.165131 2.658211 2.136781 3.383477 3.849921 10 H 5.971660 4.637169 3.396471 3.861957 3.374933 11 H 6.280116 5.380607 3.880763 3.392167 2.144738 12 O 5.151421 4.909866 3.661707 2.374333 1.396666 13 C 6.155319 5.922206 4.659665 3.436941 2.391078 14 C 7.115198 7.102979 5.935401 4.607755 3.683138 15 C 8.359950 8.332356 7.152981 5.882040 4.918068 16 H 9.087257 9.170100 8.036726 6.715944 5.801503 17 H 8.907382 8.705681 7.419945 6.240672 5.116308 18 H 8.236164 8.263183 7.169469 5.943433 5.119369 19 H 6.700058 6.915779 5.920645 4.534611 3.903457 20 H 7.497400 7.428292 6.212819 4.908501 3.893495 21 O 6.468274 6.073631 4.781055 3.774437 2.731929 22 H 2.634738 2.786037 2.170404 1.081531 2.125593 23 O 2.375857 1.215059 2.361387 3.626986 4.768712 24 H 1.087680 2.129952 3.493089 4.048594 5.432433 25 H 1.093114 2.162536 2.888257 2.946317 4.265284 26 H 1.093158 2.161698 2.888440 2.950334 4.270178 6 7 8 9 10 6 C 0.000000 7 C 1.391884 0.000000 8 C 2.413153 1.386834 0.000000 9 H 3.400313 2.156535 1.081886 0.000000 10 H 2.142917 1.083127 2.144570 2.489943 0.000000 11 H 1.081489 2.157571 3.397161 4.302000 2.480296 12 O 2.428794 3.685420 4.162508 5.243766 4.565642 13 C 3.052134 4.371421 5.027892 6.091913 5.109708 14 C 4.425820 5.784984 6.422970 7.500265 6.510222 15 C 5.472675 6.810024 7.545331 8.598504 7.423186 16 H 6.421106 7.782428 8.496558 9.562894 8.409782 17 H 5.395394 6.714306 7.614156 8.640201 7.183793 18 H 5.726890 6.980258 7.615000 8.636928 7.621187 19 H 4.909779 6.202853 6.629071 7.700452 7.043339 20 H 4.516600 5.898783 6.621900 7.697838 6.566291 21 O 3.017572 4.196076 4.944183 5.940728 4.803143 22 H 3.381131 3.859870 3.404502 4.293041 4.942922 23 O 5.007185 4.178857 2.792627 2.453940 4.832275 24 H 6.223250 5.873016 4.621982 4.706380 6.764375 25 H 5.247433 5.210092 4.201698 4.630804 6.208292 26 H 5.250803 5.209440 4.199189 4.626103 6.206289 11 12 13 14 15 11 H 0.000000 12 O 2.672761 0.000000 13 C 2.942892 1.373461 0.000000 14 C 4.201401 2.361083 1.509926 0.000000 15 C 5.083994 3.727446 2.533756 1.524148 0.000000 16 H 6.023230 4.515346 3.471211 2.159009 1.091407 17 H 4.816009 4.060592 2.806635 2.171394 1.090640 18 H 5.449586 4.064045 2.802140 2.170961 1.090521 19 H 4.895749 2.569235 2.112527 1.094356 2.177269 20 H 4.180877 2.558272 2.113232 1.094263 2.178757 21 O 2.817490 2.269345 1.198576 2.422113 2.857176 22 H 4.263750 2.556853 3.591575 4.506066 5.811362 23 O 6.068290 5.983413 6.970149 8.217998 9.418408 24 H 7.290536 6.238761 7.232410 8.178878 9.407604 25 H 6.253856 4.868820 5.993607 6.796735 8.138137 26 H 6.257285 4.906345 5.727532 6.647499 7.781047 16 17 18 19 20 16 H 0.000000 17 H 1.768950 0.000000 18 H 1.769257 1.758891 0.000000 19 H 2.508435 3.085283 2.541500 0.000000 20 H 2.512320 2.541522 3.085989 1.740808 0.000000 21 O 3.931638 2.849893 2.833433 3.098135 3.108039 22 H 6.540578 6.347024 5.822596 4.178008 4.871065 23 O 10.291531 9.725940 9.336459 8.088021 8.524586 24 H 10.121898 9.972095 9.246455 7.725993 8.568351 25 H 8.778887 8.731597 8.126983 6.312672 7.062581 26 H 8.505983 8.381883 7.542688 6.181733 7.167836 21 22 23 24 25 21 O 0.000000 22 H 4.108637 0.000000 23 O 7.017591 3.990908 0.000000 24 H 7.514957 3.714808 2.481930 0.000000 25 H 6.500372 2.413073 3.096909 1.779887 0.000000 26 H 5.978935 2.423165 3.094806 1.779801 1.762587 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.210337 -2.244814 0.070120 2 6 0 -3.330360 -0.736355 0.150900 3 6 0 -2.097812 0.101151 -0.023116 4 6 0 -0.842215 -0.464144 -0.261638 5 6 0 0.263550 0.355362 -0.419056 6 6 0 0.151679 1.736090 -0.343921 7 6 0 -1.098239 2.298196 -0.100848 8 6 0 -2.215203 1.491653 0.057860 9 1 0 -3.192498 1.916635 0.244306 10 1 0 -1.194168 3.375178 -0.037026 11 1 0 1.027062 2.359006 -0.467607 12 8 0 1.474775 -0.261948 -0.739268 13 6 0 2.556445 -0.092656 0.090024 14 6 0 3.745613 -0.844299 -0.458419 15 6 0 4.998261 -0.695345 0.396985 16 1 0 5.822740 -1.260275 -0.041487 17 1 0 5.301285 0.349508 0.474136 18 1 0 4.829842 -1.063410 1.409604 19 1 0 3.451024 -1.893607 -0.557337 20 1 0 3.912363 -0.491960 -1.480898 21 8 0 2.527899 0.558607 1.095819 22 1 0 -0.705533 -1.534557 -0.334032 23 8 0 -4.407664 -0.212476 0.354206 24 1 0 -4.195532 -2.681540 0.217459 25 1 0 -2.817508 -2.554385 -0.901863 26 1 0 -2.527448 -2.623103 0.835336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6033468 0.3175873 0.2785305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.3033667920 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.67D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000274 0.000014 -0.000060 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287487518 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0040 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 0.000002808 -0.000026401 -0.000001764 2 6 0.000038052 0.000006287 -0.000002791 3 6 -0.000002809 -0.000005733 0.000004483 4 6 0.000026968 -0.000014958 0.000014678 5 6 -0.000045769 -0.000024489 -0.000031089 6 6 0.000003185 0.000013447 -0.000006713 7 6 0.000019242 0.000001144 0.000015775 8 6 -0.000023063 -0.000000980 -0.000025343 9 1 0.000010288 0.000000522 0.000002491 10 1 0.000003438 -0.000000756 0.000002552 11 1 0.000004413 0.000000954 0.000005069 12 8 0.000016558 0.000034147 0.000003543 13 6 0.000048688 0.000025122 0.000080755 14 6 -0.000029593 -0.000032879 -0.000045038 15 6 0.000001015 0.000001809 0.000001887 16 1 -0.000000800 -0.000000628 -0.000001200 17 1 -0.000003616 -0.000000076 -0.000001105 18 1 0.000001396 -0.000002559 -0.000002085 19 1 0.000009579 0.000012000 -0.000001225 20 1 -0.000000943 -0.000001438 0.000014133 21 8 -0.000020653 -0.000008665 -0.000026407 22 1 -0.000007856 0.000000025 -0.000006447 23 8 -0.000037140 0.000007062 0.000004471 24 1 -0.000008399 0.000001946 0.000001060 25 1 -0.000004550 0.000005645 0.000002803 26 1 -0.000000440 0.000009456 -0.000002492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080755 RMS 0.000018852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052540 RMS 0.000011819 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.93D-07 DEPred=-3.52D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.43D-03 DXMaxT set to 3.11D-01 ITU= 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00292 0.00449 0.00583 0.00756 0.01099 Eigenvalues --- 0.01705 0.02045 0.02116 0.02170 0.02176 Eigenvalues --- 0.02213 0.02217 0.02223 0.02227 0.02274 Eigenvalues --- 0.03596 0.03885 0.05233 0.05261 0.05569 Eigenvalues --- 0.05642 0.06935 0.07382 0.09689 0.12574 Eigenvalues --- 0.13346 0.15683 0.15964 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.16015 0.16234 0.16410 Eigenvalues --- 0.20978 0.21888 0.22179 0.23144 0.23439 Eigenvalues --- 0.23795 0.24451 0.24998 0.25002 0.25063 Eigenvalues --- 0.28471 0.29854 0.30015 0.31370 0.32314 Eigenvalues --- 0.34322 0.34347 0.34486 0.34580 0.34649 Eigenvalues --- 0.34729 0.34753 0.34830 0.35515 0.35663 Eigenvalues --- 0.35816 0.36111 0.38153 0.42918 0.44374 Eigenvalues --- 0.46246 0.46468 0.47001 0.48328 0.50481 Eigenvalues --- 0.95188 1.05277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.95622406D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.30670 -0.66898 -0.02154 -0.00278 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00732046 RMS(Int)= 0.00002746 Iteration 2 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86366 0.00000 -0.00009 0.00005 -0.00004 2.86362 R2 2.05542 0.00001 0.00002 0.00004 0.00007 2.05548 R3 2.06569 0.00000 -0.00000 0.00002 0.00002 2.06571 R4 2.06577 -0.00001 -0.00005 -0.00003 -0.00008 2.06569 R5 2.83514 0.00001 0.00005 0.00002 0.00007 2.83520 R6 2.29613 0.00003 -0.00013 0.00014 0.00001 2.29614 R7 2.64087 0.00001 -0.00029 0.00014 -0.00015 2.64073 R8 2.64145 -0.00000 0.00006 -0.00001 0.00005 2.64151 R9 2.61786 -0.00001 0.00030 -0.00019 0.00011 2.61797 R10 2.04380 0.00001 -0.00004 0.00007 0.00004 2.04383 R11 2.62160 -0.00000 -0.00040 0.00016 -0.00023 2.62136 R12 2.63932 0.00001 0.00008 -0.00001 0.00007 2.63938 R13 2.63028 -0.00001 0.00038 -0.00022 0.00016 2.63044 R14 2.04372 0.00001 0.00004 0.00004 0.00008 2.04380 R15 2.62074 0.00002 -0.00032 0.00024 -0.00007 2.62067 R16 2.04681 0.00000 -0.00000 0.00002 0.00002 2.04683 R17 2.04447 -0.00001 0.00003 -0.00007 -0.00004 2.04443 R18 2.59546 0.00001 0.00012 -0.00000 0.00012 2.59559 R19 2.85335 -0.00000 -0.00001 -0.00001 -0.00001 2.85333 R20 2.26498 -0.00001 -0.00003 -0.00001 -0.00004 2.26494 R21 2.88022 -0.00000 0.00001 -0.00001 0.00000 2.88022 R22 2.06803 -0.00000 -0.00004 -0.00003 -0.00006 2.06797 R23 2.06786 0.00000 0.00003 0.00003 0.00006 2.06792 R24 2.06246 -0.00000 0.00000 -0.00000 0.00000 2.06246 R25 2.06101 -0.00000 -0.00001 -0.00001 -0.00002 2.06099 R26 2.06079 0.00000 0.00001 0.00001 0.00002 2.06081 A1 1.89729 -0.00001 0.00005 -0.00005 0.00001 1.89730 A2 1.93668 -0.00001 -0.00019 -0.00012 -0.00031 1.93637 A3 1.93546 0.00001 0.00016 0.00015 0.00031 1.93577 A4 1.90948 -0.00000 -0.00013 -0.00004 -0.00017 1.90931 A5 1.90929 0.00000 0.00004 0.00009 0.00013 1.90942 A6 1.87542 -0.00000 0.00006 -0.00003 0.00003 1.87545 A7 2.07651 0.00001 -0.00010 0.00009 -0.00001 2.07649 A8 2.10404 -0.00003 0.00022 -0.00031 -0.00009 2.10395 A9 2.10264 0.00001 -0.00012 0.00022 0.00010 2.10274 A10 2.13189 0.00001 -0.00007 0.00007 0.00000 2.13189 A11 2.07100 -0.00000 -0.00007 -0.00001 -0.00007 2.07092 A12 2.08030 -0.00000 0.00014 -0.00007 0.00007 2.08037 A13 2.09124 -0.00000 -0.00003 -0.00006 -0.00009 2.09115 A14 2.12389 -0.00001 -0.00003 -0.00007 -0.00010 2.12379 A15 2.06804 0.00001 0.00007 0.00012 0.00019 2.06823 A16 2.11560 0.00001 -0.00008 0.00012 0.00004 2.11564 A17 2.04521 0.00003 0.00031 0.00026 0.00057 2.04578 A18 2.12028 -0.00004 -0.00023 -0.00037 -0.00060 2.11968 A19 2.07580 0.00000 0.00006 0.00002 0.00007 2.07587 A20 2.09646 0.00000 0.00009 -0.00003 0.00006 2.09652 A21 2.11091 -0.00000 -0.00014 0.00001 -0.00013 2.11078 A22 2.10410 -0.00001 -0.00001 -0.00012 -0.00012 2.10397 A23 2.08447 0.00000 -0.00018 0.00007 -0.00010 2.08437 A24 2.09462 0.00001 0.00018 0.00004 0.00022 2.09485 A25 2.09933 0.00000 -0.00008 0.00010 0.00002 2.09935 A26 2.06759 0.00001 -0.00000 0.00003 0.00003 2.06762 A27 2.11626 -0.00001 0.00008 -0.00013 -0.00005 2.11621 A28 2.08297 -0.00005 -0.00045 -0.00046 -0.00090 2.08207 A29 1.91726 0.00000 0.00004 0.00005 0.00009 1.91735 A30 2.15904 -0.00001 -0.00011 -0.00009 -0.00019 2.15884 A31 2.20688 0.00000 0.00007 0.00004 0.00011 2.20698 A32 1.97662 -0.00000 0.00002 -0.00002 0.00000 1.97662 A33 1.87354 0.00001 0.00018 0.00015 0.00033 1.87387 A34 1.87457 -0.00001 -0.00019 -0.00013 -0.00033 1.87425 A35 1.94515 -0.00000 0.00011 0.00010 0.00021 1.94536 A36 1.94734 0.00000 -0.00011 -0.00009 -0.00019 1.94715 A37 1.83931 -0.00000 -0.00001 -0.00001 -0.00002 1.83928 A38 1.92282 -0.00000 0.00002 -0.00001 0.00001 1.92283 A39 1.94086 -0.00000 -0.00001 -0.00001 -0.00002 1.94084 A40 1.94038 0.00000 0.00000 0.00002 0.00002 1.94040 A41 1.89064 0.00000 0.00003 0.00003 0.00006 1.89069 A42 1.89127 -0.00000 -0.00003 -0.00002 -0.00005 1.89122 A43 1.87608 -0.00000 -0.00001 -0.00000 -0.00001 1.87607 D1 -3.14054 0.00000 -0.00142 -0.00073 -0.00215 3.14050 D2 0.00179 0.00000 -0.00144 -0.00075 -0.00219 -0.00040 D3 -1.03993 -0.00001 -0.00167 -0.00088 -0.00254 -1.04248 D4 2.10240 -0.00001 -0.00169 -0.00090 -0.00258 2.09982 D5 1.04302 -0.00000 -0.00161 -0.00089 -0.00250 1.04052 D6 -2.09783 -0.00000 -0.00163 -0.00091 -0.00254 -2.10037 D7 0.00358 0.00000 0.00083 0.00050 0.00133 0.00492 D8 -3.13727 0.00000 0.00075 0.00044 0.00119 -3.13608 D9 -3.13875 0.00000 0.00085 0.00052 0.00137 -3.13737 D10 0.00358 0.00000 0.00077 0.00046 0.00123 0.00481 D11 3.13811 -0.00000 -0.00011 -0.00009 -0.00020 3.13792 D12 0.00307 0.00000 -0.00008 -0.00002 -0.00010 0.00296 D13 -0.00422 -0.00000 -0.00002 -0.00003 -0.00005 -0.00427 D14 -3.13926 0.00000 0.00000 0.00004 0.00004 -3.13923 D15 -3.13905 0.00000 0.00005 -0.00001 0.00005 -3.13900 D16 0.00079 0.00000 0.00003 0.00003 0.00006 0.00085 D17 0.00326 -0.00000 -0.00003 -0.00006 -0.00009 0.00316 D18 -3.14009 -0.00000 -0.00005 -0.00003 -0.00008 -3.14017 D19 0.00060 0.00000 0.00006 0.00011 0.00017 0.00077 D20 -3.07239 0.00000 0.00000 0.00000 0.00000 -3.07238 D21 3.13586 -0.00000 0.00003 0.00005 0.00008 3.13594 D22 0.06287 0.00000 -0.00002 -0.00006 -0.00009 0.06278 D23 0.00398 -0.00000 -0.00004 -0.00010 -0.00014 0.00384 D24 3.13951 -0.00000 0.00002 -0.00005 -0.00003 3.13947 D25 3.07400 0.00000 0.00004 0.00004 0.00008 3.07409 D26 -0.07365 0.00000 0.00009 0.00009 0.00019 -0.07347 D27 -2.12650 0.00003 0.00460 0.00337 0.00797 -2.11853 D28 1.08390 0.00003 0.00454 0.00323 0.00777 1.09167 D29 -0.00494 0.00000 -0.00002 0.00001 -0.00001 -0.00495 D30 3.13775 0.00000 -0.00003 0.00002 -0.00001 3.13774 D31 -3.14042 -0.00000 -0.00007 -0.00004 -0.00011 -3.14053 D32 0.00227 -0.00000 -0.00009 -0.00003 -0.00012 0.00215 D33 0.00135 0.00000 0.00005 0.00008 0.00013 0.00147 D34 -3.13844 0.00000 0.00007 0.00004 0.00011 -3.13833 D35 -3.14135 0.00000 0.00006 0.00006 0.00013 -3.14122 D36 0.00205 0.00000 0.00009 0.00002 0.00011 0.00216 D37 -3.13838 -0.00002 -0.00013 -0.00009 -0.00022 -3.13859 D38 0.00669 0.00002 0.00034 0.00028 0.00062 0.00731 D39 3.12984 0.00003 0.00258 0.00197 0.00454 3.13439 D40 -0.99879 0.00003 0.00286 0.00219 0.00505 -0.99374 D41 0.97175 0.00003 0.00284 0.00218 0.00503 0.97678 D42 -0.01535 -0.00002 0.00209 0.00158 0.00368 -0.01167 D43 2.13921 -0.00001 0.00238 0.00181 0.00418 2.14339 D44 -2.17344 -0.00001 0.00236 0.00180 0.00416 -2.16927 D45 3.13720 0.00001 0.00043 0.00038 0.00080 3.13801 D46 -1.04953 0.00001 0.00047 0.00040 0.00087 -1.04866 D47 1.04027 0.00001 0.00045 0.00040 0.00085 1.04112 D48 1.02254 -0.00000 0.00010 0.00012 0.00022 1.02276 D49 3.11899 -0.00000 0.00014 0.00015 0.00028 3.11927 D50 -1.07439 -0.00000 0.00012 0.00015 0.00027 -1.07412 D51 -1.02834 -0.00000 0.00011 0.00013 0.00024 -1.02811 D52 1.06811 -0.00000 0.00015 0.00015 0.00030 1.06840 D53 -3.12527 -0.00000 0.00013 0.00015 0.00028 -3.12499 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.030398 0.001800 NO RMS Displacement 0.007324 0.001200 NO Predicted change in Energy=-4.112706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106253 -0.006643 0.029102 2 6 0 -0.016878 0.002500 1.541798 3 6 0 1.336240 0.004424 2.189904 4 6 0 2.517961 0.003876 1.444052 5 6 0 3.741983 0.010141 2.092881 6 6 0 3.821580 0.016087 3.477748 7 6 0 2.644099 0.011023 4.220100 8 6 0 1.410909 0.006116 3.585731 9 1 0 0.488745 0.005168 4.151456 10 1 0 2.697085 0.011968 5.301940 11 1 0 4.786663 0.018947 3.965923 12 8 0 4.886462 0.095152 1.296820 13 6 0 5.829787 -0.900692 1.367559 14 6 0 6.971137 -0.593636 0.427936 15 6 0 8.070950 -1.648554 0.452248 16 1 0 8.866016 -1.379445 -0.245333 17 1 0 8.505631 -1.742301 1.448105 18 1 0 7.683526 -2.628147 0.170180 19 1 0 6.547335 -0.480112 -0.574583 20 1 0 7.356570 0.395405 0.693867 21 8 0 5.730290 -1.861594 2.076998 22 1 0 2.507122 0.004758 0.362557 23 8 0 -1.025056 0.007456 2.219985 24 1 0 -1.155287 -0.007946 -0.258388 25 1 0 0.385754 0.871714 -0.396736 26 1 0 0.384954 -0.890832 -0.385424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515361 0.000000 3 C 2.598071 1.500325 0.000000 4 C 2.981391 2.536724 1.397412 0.000000 5 C 4.366736 3.799051 2.407705 1.385369 0.000000 6 C 5.227001 4.299052 2.799212 2.415676 1.387165 7 C 5.012904 3.775470 2.415002 2.778922 2.393828 8 C 3.866724 2.493241 1.397824 2.410884 2.768126 9 H 4.165089 2.658191 2.136806 3.383454 3.849846 10 H 5.971756 4.637278 3.396575 3.862053 3.374889 11 H 6.280115 5.380582 3.880705 3.392207 2.144696 12 O 5.152153 4.910331 3.661954 2.374828 1.396701 13 C 6.150395 5.918582 4.656979 3.433990 2.390530 14 C 7.112881 7.101298 5.934161 4.606548 3.682937 15 C 8.351142 8.326228 7.148993 5.877915 4.917611 16 H 9.080832 9.165665 8.033865 6.713076 5.801199 17 H 8.898911 8.699786 7.416298 6.237094 5.116554 18 H 8.220271 8.252144 7.162245 5.935770 5.117920 19 H 6.697675 6.913818 5.918841 4.532658 3.902014 20 H 7.503152 7.432436 6.215735 4.912047 3.894985 21 O 6.457550 6.065577 4.775190 3.768243 2.730752 22 H 2.634587 2.785892 2.170290 1.081549 2.125777 23 O 2.375787 1.215066 2.361490 3.626990 4.768734 24 H 1.087715 2.129965 3.493135 4.048604 5.432499 25 H 1.093124 2.162304 2.889000 2.947533 4.266705 26 H 1.093118 2.161873 2.887688 2.949102 4.268886 6 7 8 9 10 6 C 0.000000 7 C 1.391968 0.000000 8 C 2.413108 1.386797 0.000000 9 H 3.400263 2.156455 1.081865 0.000000 10 H 2.142938 1.083137 2.144680 2.490065 0.000000 11 H 1.081531 2.157603 3.397120 4.301942 2.480187 12 O 2.428307 3.685219 4.162513 5.243755 4.565226 13 C 3.053896 4.372279 5.026835 6.090764 5.111373 14 C 4.426378 5.785273 6.422422 7.499639 6.510775 15 C 5.475566 6.811873 7.544057 8.597021 7.426659 16 H 6.423019 7.783685 8.495613 9.561777 8.412133 17 H 5.399233 6.716819 7.613244 8.638994 7.188095 18 H 5.731197 6.983044 7.612559 8.634222 7.626911 19 H 4.908904 6.202053 6.627783 7.699186 7.042734 20 H 4.515532 5.898259 6.623089 7.698976 6.564462 21 O 3.021748 4.198113 4.941828 5.938179 4.807371 22 H 3.381174 3.859980 3.404488 4.292971 4.943040 23 O 5.007187 4.178896 2.792703 2.454013 4.832473 24 H 6.223222 5.873036 4.621992 4.706351 6.764496 25 H 5.248678 5.211150 4.202410 4.631151 6.209373 26 H 5.249475 5.208448 4.198473 4.625675 6.205409 11 12 13 14 15 11 H 0.000000 12 O 2.672056 0.000000 13 C 2.947091 1.373525 0.000000 14 C 4.202920 2.361198 1.509918 0.000000 15 C 5.090483 3.727569 2.533752 1.524149 0.000000 16 H 6.027545 4.515475 3.471211 2.159016 1.091407 17 H 4.824119 4.061711 2.806231 2.171370 1.090627 18 H 5.459542 4.063157 2.802529 2.170984 1.090533 19 H 4.895429 2.567406 2.112742 1.094322 2.177393 20 H 4.177619 2.560300 2.113006 1.094295 2.178644 21 O 2.827526 2.269268 1.198556 2.422153 2.857252 22 H 4.263890 2.557788 3.587475 4.504418 5.804969 23 O 6.068320 5.983810 6.967083 8.216560 9.413001 24 H 7.290562 6.239554 7.227168 8.176359 9.397874 25 H 6.255238 4.871094 5.990965 6.796662 8.132328 26 H 6.255954 4.905679 5.720074 6.642867 7.768550 16 17 18 19 20 16 H 0.000000 17 H 1.768976 0.000000 18 H 1.769235 1.758884 0.000000 19 H 2.508682 3.085338 2.541586 0.000000 20 H 2.512094 2.541457 3.085939 1.740792 0.000000 21 O 3.931726 2.848202 2.835259 3.099506 3.106748 22 H 6.536136 6.341352 5.810711 4.175722 4.876425 23 O 10.287594 9.720671 9.326710 8.086313 8.528259 24 H 10.114726 9.962602 9.228962 7.723556 8.574450 25 H 8.775277 8.727481 8.113440 6.310638 7.071674 26 H 8.496280 8.368525 7.523039 6.178949 7.170962 21 22 23 24 25 21 O 0.000000 22 H 4.100170 0.000000 23 O 7.010599 3.990781 0.000000 24 H 7.503413 3.714697 2.481840 0.000000 25 H 6.492642 2.414196 3.095893 1.779817 0.000000 26 H 5.964773 2.421808 3.095676 1.779879 1.762583 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.205164 -2.247214 0.067965 2 6 0 -3.327652 -0.739076 0.150642 3 6 0 -2.096558 0.100696 -0.023046 4 6 0 -0.840497 -0.462133 -0.264488 5 6 0 0.263768 0.359535 -0.421674 6 6 0 0.149870 1.739789 -0.343240 7 6 0 -1.100623 2.299525 -0.097198 8 6 0 -2.216056 1.490856 0.061137 9 1 0 -3.193756 1.913890 0.249759 10 1 0 -1.197948 3.376236 -0.030807 11 1 0 1.024101 2.364425 -0.466766 12 8 0 1.475939 -0.254424 -0.744893 13 6 0 2.555095 -0.091678 0.089077 14 6 0 3.746456 -0.837654 -0.462314 15 6 0 4.994708 -0.700459 0.401443 16 1 0 5.821208 -1.260072 -0.040034 17 1 0 5.297737 0.343149 0.493760 18 1 0 4.820896 -1.081591 1.408314 19 1 0 3.451621 -1.885326 -0.576316 20 1 0 3.918951 -0.472321 -1.479298 21 8 0 2.522686 0.550087 1.100820 22 1 0 -0.702395 -1.532208 -0.339419 23 8 0 -4.405772 -0.217328 0.355143 24 1 0 -4.189210 -2.685868 0.217501 25 1 0 -2.814761 -2.554776 -0.905642 26 1 0 -2.519345 -2.625350 0.830574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5999717 0.3178661 0.2787873 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.3548645847 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.67D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001387 0.000081 -0.000226 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287488193 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0040 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 -0.000021270 -0.000000228 -0.000012223 2 6 0.000021087 -0.000013651 -0.000007266 3 6 -0.000074091 0.000003460 0.000040546 4 6 0.000098781 -0.000007904 0.000008605 5 6 -0.000089138 -0.000012478 -0.000099909 6 6 -0.000051390 0.000009165 0.000078986 7 6 0.000093671 -0.000000965 -0.000007575 8 6 -0.000017554 0.000000086 -0.000024620 9 1 -0.000005973 0.000000666 0.000004276 10 1 -0.000016884 0.000000203 -0.000004622 11 1 0.000013078 0.000001077 -0.000016146 12 8 0.000049244 0.000024798 0.000033037 13 6 -0.000035528 -0.000027836 -0.000053669 14 6 0.000002129 -0.000000274 0.000003447 15 6 0.000001043 0.000001977 0.000003153 16 1 -0.000000545 0.000000150 -0.000000491 17 1 -0.000001260 -0.000000688 -0.000000531 18 1 -0.000000117 -0.000000665 -0.000001078 19 1 -0.000000829 0.000004982 0.000006053 20 1 0.000007066 0.000002195 0.000002677 21 8 0.000009362 0.000006822 0.000023236 22 1 0.000007685 -0.000000312 0.000007861 23 8 -0.000008955 0.000005839 0.000017732 24 1 0.000013584 0.000001031 0.000009321 25 1 0.000002634 0.000006215 -0.000007065 26 1 0.000004171 -0.000003666 -0.000003735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099909 RMS 0.000029255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064646 RMS 0.000013963 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.75D-07 DEPred=-4.11D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.71D-02 DXMaxT set to 3.11D-01 ITU= 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00131 0.00449 0.00581 0.00756 0.01011 Eigenvalues --- 0.01706 0.02046 0.02116 0.02170 0.02178 Eigenvalues --- 0.02213 0.02217 0.02223 0.02228 0.02274 Eigenvalues --- 0.03602 0.03864 0.05230 0.05252 0.05569 Eigenvalues --- 0.05641 0.07077 0.07384 0.09689 0.11858 Eigenvalues --- 0.13340 0.15914 0.15988 0.16000 0.16001 Eigenvalues --- 0.16007 0.16011 0.16159 0.16392 0.16515 Eigenvalues --- 0.21861 0.21883 0.22674 0.22844 0.23558 Eigenvalues --- 0.23828 0.24742 0.25000 0.25020 0.25134 Eigenvalues --- 0.28667 0.29976 0.31150 0.31373 0.33769 Eigenvalues --- 0.34322 0.34336 0.34487 0.34580 0.34649 Eigenvalues --- 0.34729 0.34753 0.34945 0.35617 0.35743 Eigenvalues --- 0.35823 0.36979 0.41619 0.43163 0.44938 Eigenvalues --- 0.46475 0.46937 0.47816 0.50337 0.52587 Eigenvalues --- 0.96778 1.05312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.84140893D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.05146 -2.00000 0.94854 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00919616 RMS(Int)= 0.00004611 Iteration 2 RMS(Cart)= 0.00006159 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86362 0.00001 -0.00001 0.00005 0.00004 2.86365 R2 2.05548 -0.00002 0.00003 -0.00005 -0.00002 2.05547 R3 2.06571 0.00001 0.00002 0.00003 0.00006 2.06576 R4 2.06569 0.00001 -0.00006 0.00001 -0.00005 2.06565 R5 2.83520 -0.00001 0.00016 -0.00018 -0.00001 2.83519 R6 2.29614 0.00002 0.00000 0.00001 0.00001 2.29615 R7 2.64073 0.00006 -0.00005 0.00013 0.00008 2.64081 R8 2.64151 -0.00001 0.00007 -0.00009 -0.00002 2.64148 R9 2.61797 -0.00006 0.00007 -0.00017 -0.00010 2.61787 R10 2.04383 -0.00001 -0.00001 -0.00003 -0.00003 2.04380 R11 2.62136 0.00004 -0.00022 0.00008 -0.00014 2.62122 R12 2.63938 0.00002 0.00005 0.00010 0.00016 2.63954 R13 2.63044 -0.00005 0.00013 -0.00012 0.00001 2.63045 R14 2.04380 0.00000 0.00007 0.00003 0.00010 2.04390 R15 2.62067 0.00003 -0.00006 0.00007 0.00001 2.62067 R16 2.04683 -0.00001 0.00001 -0.00002 -0.00001 2.04682 R17 2.04443 0.00001 -0.00002 0.00004 0.00002 2.04445 R18 2.59559 -0.00000 0.00010 0.00003 0.00013 2.59571 R19 2.85333 -0.00000 -0.00002 0.00000 -0.00002 2.85331 R20 2.26494 0.00001 -0.00003 0.00001 -0.00002 2.26492 R21 2.88022 -0.00000 -0.00001 0.00001 0.00000 2.88023 R22 2.06797 -0.00000 -0.00006 -0.00003 -0.00009 2.06788 R23 2.06792 0.00001 0.00006 0.00002 0.00008 2.06800 R24 2.06246 -0.00000 -0.00000 0.00000 0.00000 2.06246 R25 2.06099 -0.00000 -0.00002 -0.00001 -0.00003 2.06096 R26 2.06081 0.00000 0.00002 0.00001 0.00003 2.06084 A1 1.89730 -0.00001 -0.00008 -0.00003 -0.00011 1.89719 A2 1.93637 0.00001 -0.00022 -0.00004 -0.00026 1.93611 A3 1.93577 0.00000 0.00032 0.00007 0.00039 1.93616 A4 1.90931 0.00000 -0.00018 -0.00002 -0.00020 1.90911 A5 1.90942 0.00000 0.00009 0.00006 0.00015 1.90957 A6 1.87545 -0.00000 0.00007 -0.00005 0.00002 1.87548 A7 2.07649 0.00002 0.00013 -0.00000 0.00013 2.07662 A8 2.10395 0.00000 -0.00014 0.00014 0.00000 2.10395 A9 2.10274 -0.00002 0.00001 -0.00014 -0.00013 2.10261 A10 2.13189 0.00001 -0.00012 0.00004 -0.00008 2.13181 A11 2.07092 0.00000 0.00012 -0.00007 0.00005 2.07097 A12 2.08037 -0.00001 0.00000 0.00003 0.00003 2.08040 A13 2.09115 0.00000 -0.00005 -0.00002 -0.00007 2.09108 A14 2.12379 0.00001 -0.00017 0.00005 -0.00012 2.12367 A15 2.06823 -0.00001 0.00022 -0.00003 0.00018 2.06841 A16 2.11564 0.00001 0.00004 -0.00002 0.00002 2.11566 A17 2.04578 0.00004 0.00055 0.00037 0.00092 2.04670 A18 2.11968 -0.00004 -0.00057 -0.00036 -0.00093 2.11875 A19 2.07587 0.00001 0.00006 0.00006 0.00012 2.07600 A20 2.09652 -0.00002 0.00003 -0.00023 -0.00020 2.09633 A21 2.11078 0.00002 -0.00010 0.00017 0.00007 2.11085 A22 2.10397 -0.00000 -0.00009 -0.00004 -0.00013 2.10384 A23 2.08437 0.00002 -0.00008 0.00017 0.00009 2.08446 A24 2.09485 -0.00002 0.00017 -0.00013 0.00004 2.09488 A25 2.09935 0.00000 0.00003 -0.00001 0.00002 2.09937 A26 2.06762 -0.00000 0.00015 -0.00004 0.00011 2.06773 A27 2.11621 -0.00000 -0.00019 0.00006 -0.00013 2.11608 A28 2.08207 -0.00002 -0.00084 -0.00020 -0.00104 2.08102 A29 1.91735 0.00000 0.00007 0.00006 0.00013 1.91748 A30 2.15884 -0.00000 -0.00017 -0.00005 -0.00022 2.15862 A31 2.20698 -0.00000 0.00011 -0.00001 0.00010 2.20708 A32 1.97662 -0.00000 -0.00001 0.00001 0.00000 1.97662 A33 1.87387 -0.00000 0.00027 0.00011 0.00038 1.87425 A34 1.87425 0.00000 -0.00026 -0.00011 -0.00038 1.87387 A35 1.94536 0.00000 0.00020 0.00008 0.00027 1.94564 A36 1.94715 -0.00000 -0.00018 -0.00008 -0.00026 1.94689 A37 1.83928 -0.00000 -0.00002 -0.00001 -0.00003 1.83926 A38 1.92283 -0.00000 -0.00000 0.00002 0.00001 1.92284 A39 1.94084 0.00000 -0.00001 -0.00001 -0.00002 1.94082 A40 1.94040 0.00000 0.00001 0.00000 0.00002 1.94042 A41 1.89069 0.00000 0.00005 0.00002 0.00007 1.89077 A42 1.89122 -0.00000 -0.00004 -0.00002 -0.00006 1.89115 A43 1.87607 -0.00000 -0.00001 -0.00001 -0.00001 1.87606 D1 3.14050 0.00000 -0.00194 -0.00043 -0.00237 3.13812 D2 -0.00040 -0.00000 -0.00199 -0.00052 -0.00251 -0.00290 D3 -1.04248 -0.00000 -0.00236 -0.00049 -0.00284 -1.04532 D4 2.09982 -0.00000 -0.00240 -0.00058 -0.00298 2.09684 D5 1.04052 0.00000 -0.00220 -0.00053 -0.00273 1.03779 D6 -2.10037 -0.00000 -0.00225 -0.00062 -0.00286 -2.10324 D7 0.00492 -0.00000 0.00117 0.00028 0.00145 0.00637 D8 -3.13608 -0.00000 0.00104 0.00028 0.00133 -3.13476 D9 -3.13737 0.00000 0.00121 0.00037 0.00158 -3.13579 D10 0.00481 0.00000 0.00109 0.00037 0.00146 0.00627 D11 3.13792 0.00000 -0.00018 0.00003 -0.00015 3.13776 D12 0.00296 0.00000 -0.00009 -0.00001 -0.00010 0.00286 D13 -0.00427 0.00000 -0.00006 0.00002 -0.00003 -0.00430 D14 -3.13923 0.00000 0.00003 -0.00001 0.00002 -3.13921 D15 -3.13900 -0.00000 0.00002 0.00000 0.00002 -3.13898 D16 0.00085 -0.00000 0.00005 -0.00004 0.00001 0.00087 D17 0.00316 -0.00000 -0.00010 0.00001 -0.00009 0.00307 D18 -3.14017 -0.00000 -0.00007 -0.00004 -0.00010 -3.14027 D19 0.00077 -0.00000 0.00018 -0.00005 0.00013 0.00090 D20 -3.07238 0.00000 -0.00003 0.00005 0.00002 -3.07237 D21 3.13594 0.00000 0.00010 -0.00001 0.00008 3.13602 D22 0.06278 0.00000 -0.00012 0.00008 -0.00003 0.06275 D23 0.00384 -0.00000 -0.00015 0.00004 -0.00011 0.00373 D24 3.13947 0.00000 -0.00005 0.00007 0.00002 3.13950 D25 3.07409 0.00000 0.00012 -0.00003 0.00009 3.07418 D26 -0.07347 0.00000 0.00022 0.00000 0.00022 -0.07325 D27 -2.11853 0.00002 0.00720 0.00328 0.01048 -2.10805 D28 1.09167 0.00002 0.00696 0.00336 0.01032 1.10200 D29 -0.00495 0.00000 -0.00001 -0.00001 -0.00002 -0.00497 D30 3.13774 0.00000 0.00001 -0.00001 -0.00001 3.13773 D31 -3.14053 0.00000 -0.00011 -0.00004 -0.00015 -3.14069 D32 0.00215 0.00000 -0.00010 -0.00004 -0.00014 0.00201 D33 0.00147 0.00000 0.00013 -0.00001 0.00012 0.00159 D34 -3.13833 0.00000 0.00010 0.00003 0.00013 -3.13820 D35 -3.14122 0.00000 0.00012 -0.00001 0.00011 -3.14111 D36 0.00216 0.00000 0.00008 0.00003 0.00012 0.00228 D37 -3.13859 0.00001 0.00038 0.00041 0.00078 -3.13781 D38 0.00731 -0.00001 -0.00005 0.00030 0.00024 0.00756 D39 3.13439 -0.00001 0.00347 0.00157 0.00504 3.13943 D40 -0.99374 -0.00001 0.00391 0.00175 0.00567 -0.98807 D41 0.97678 -0.00001 0.00390 0.00174 0.00564 0.98242 D42 -0.01167 0.00001 0.00391 0.00168 0.00560 -0.00607 D43 2.14339 0.00001 0.00436 0.00187 0.00622 2.14962 D44 -2.16927 0.00001 0.00434 0.00186 0.00620 -2.16308 D45 3.13801 0.00000 0.00070 0.00034 0.00104 3.13905 D46 -1.04866 0.00000 0.00076 0.00037 0.00113 -1.04754 D47 1.04112 0.00000 0.00075 0.00035 0.00110 1.04223 D48 1.02276 -0.00000 0.00021 0.00013 0.00034 1.02310 D49 3.11927 0.00000 0.00026 0.00016 0.00042 3.11970 D50 -1.07412 0.00000 0.00026 0.00015 0.00040 -1.07372 D51 -1.02811 -0.00000 0.00022 0.00014 0.00036 -1.02775 D52 1.06840 0.00000 0.00027 0.00017 0.00045 1.06885 D53 -3.12499 0.00000 0.00027 0.00016 0.00042 -3.12457 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.038718 0.001800 NO RMS Displacement 0.009203 0.001200 NO Predicted change in Energy=-3.391788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102794 -0.013439 0.028058 2 6 0 -0.014807 -0.000890 1.540831 3 6 0 1.337628 0.004422 2.190326 4 6 0 2.520094 0.005706 1.445575 5 6 0 3.743390 0.015274 2.095620 6 6 0 3.821584 0.022605 3.480486 7 6 0 2.643460 0.015680 4.221816 8 6 0 1.410920 0.007616 3.586213 9 1 0 0.488258 0.005321 4.151139 10 1 0 2.695395 0.017678 5.303697 11 1 0 4.786312 0.028072 3.969455 12 8 0 4.889295 0.101983 1.301648 13 6 0 5.827954 -0.898721 1.366940 14 6 0 6.973015 -0.589827 0.432464 15 6 0 8.064563 -1.653485 0.446185 16 1 0 8.863217 -1.382091 -0.246397 17 1 0 8.496251 -1.762790 1.441740 18 1 0 7.670197 -2.626530 0.151304 19 1 0 6.551888 -0.460828 -0.569260 20 1 0 7.365868 0.392869 0.710947 21 8 0 5.722407 -1.864226 2.069198 22 1 0 2.510158 0.005543 0.364090 23 8 0 -1.023611 0.004193 2.218094 24 1 0 -1.151580 -0.019346 -0.260246 25 1 0 0.385887 0.866290 -0.398855 26 1 0 0.392372 -0.896242 -0.384640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515381 0.000000 3 C 2.598179 1.500318 0.000000 4 C 2.981486 2.536699 1.397456 0.000000 5 C 4.366780 3.798960 2.407650 1.385317 0.000000 6 C 5.226977 4.298920 2.799085 2.415579 1.387091 7 C 5.013019 3.775492 2.415010 2.778998 2.393858 8 C 3.866812 2.493262 1.397813 2.410934 2.768094 9 H 4.165271 2.658350 2.136871 3.383554 3.849824 10 H 5.971867 4.637317 3.396585 3.862121 3.374916 11 H 6.280103 5.380502 3.880629 3.392081 2.144553 12 O 5.153280 4.911008 3.662458 2.375520 1.396784 13 C 6.144111 5.913899 4.653672 3.430176 2.389931 14 C 7.110754 7.099646 5.933025 4.605383 3.682758 15 C 8.340881 8.318987 7.144392 5.873060 4.917106 16 H 9.074023 9.160852 8.030849 6.709990 5.800888 17 H 8.888323 8.692078 7.411430 6.232338 5.116518 18 H 8.201392 8.239179 7.154087 5.926835 5.116572 19 H 6.696397 6.912707 5.917794 4.531289 3.900759 20 H 7.510814 7.437615 6.219254 4.916411 3.896439 21 O 6.443960 6.055313 4.767893 3.760367 2.729419 22 H 2.634539 2.785715 2.170246 1.081531 2.125830 23 O 2.375810 1.215071 2.361403 3.626932 4.768588 24 H 1.087707 2.129899 3.493140 4.048659 5.432498 25 H 1.093154 2.162160 2.890067 2.949130 4.268426 26 H 1.093092 2.162149 2.887067 2.947948 4.267537 6 7 8 9 10 6 C 0.000000 7 C 1.391975 0.000000 8 C 2.413028 1.386800 0.000000 9 H 3.400168 2.156386 1.081874 0.000000 10 H 2.142995 1.083129 2.144699 2.489980 0.000000 11 H 1.081583 2.157697 3.397141 4.301953 2.480372 12 O 2.427682 3.684915 4.162599 5.243860 4.564724 13 C 3.056376 4.373494 5.025616 6.089451 5.113782 14 C 4.426852 5.785401 6.421835 7.498987 6.511221 15 C 5.478972 6.813946 7.542546 8.595274 7.430759 16 H 6.425021 7.784862 8.494523 9.560501 8.414567 17 H 5.403390 6.719147 7.611506 8.636841 7.192685 18 H 5.737002 6.987019 7.610249 8.631662 7.634635 19 H 4.908025 6.201393 6.626986 7.698511 7.042239 20 H 4.513246 5.896576 6.623970 7.699781 6.561055 21 O 3.027373 4.200919 4.939033 5.935149 4.813143 22 H 3.381132 3.860042 3.404468 4.292997 4.943094 23 O 5.006984 4.178809 2.792615 2.454060 4.832405 24 H 6.223117 5.873026 4.621945 4.706378 6.764470 25 H 5.250248 5.212559 4.203424 4.631867 6.210722 26 H 5.248140 5.207537 4.197865 4.625505 6.204542 11 12 13 14 15 11 H 0.000000 12 O 2.670817 0.000000 13 C 2.952464 1.373592 0.000000 14 C 4.204018 2.361349 1.509909 0.000000 15 C 5.097843 3.727710 2.533748 1.524151 0.000000 16 H 6.031842 4.515638 3.471214 2.159028 1.091408 17 H 4.833236 4.062898 2.805711 2.171342 1.090611 18 H 5.471927 4.062204 2.803026 2.171008 1.090548 19 H 4.894509 2.565399 2.112984 1.094276 2.177555 20 H 4.171937 2.562607 2.112749 1.094339 2.178495 21 O 2.840429 2.269183 1.198544 2.422191 2.857321 22 H 4.263807 2.559024 3.582063 4.502913 5.797459 23 O 6.068200 5.984304 6.963022 8.215069 9.406513 24 H 7.290486 6.240705 7.220452 8.174003 9.386519 25 H 6.256875 4.874070 5.987437 6.797177 8.125603 26 H 6.254535 4.905337 5.710831 6.638253 7.754109 16 17 18 19 20 16 H 0.000000 17 H 1.769011 0.000000 18 H 1.769206 1.758874 0.000000 19 H 2.509025 3.085412 2.541671 0.000000 20 H 2.511781 2.541395 3.085869 1.740773 0.000000 21 O 3.931810 2.845735 2.837837 3.101456 3.104881 22 H 6.531431 6.334164 5.796473 4.174234 4.883467 23 O 10.283233 9.713533 9.315291 8.085405 8.532638 24 H 10.107098 9.950728 9.208178 7.722293 8.582543 25 H 8.771750 8.722262 8.097138 6.309505 7.083496 26 H 8.485893 8.352210 7.499858 6.177646 7.175776 21 22 23 24 25 21 O 0.000000 22 H 4.089251 0.000000 23 O 7.001566 3.990597 0.000000 24 H 7.488764 3.714665 2.481754 0.000000 25 H 6.482704 2.415677 3.094886 1.779710 0.000000 26 H 5.947065 2.420502 3.096776 1.779946 1.762602 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.199059 -2.250111 0.065049 2 6 0 -3.324386 -0.742326 0.150231 3 6 0 -2.095150 0.100244 -0.023007 4 6 0 -0.838417 -0.459658 -0.267984 5 6 0 0.263992 0.364490 -0.424754 6 6 0 0.147666 1.744233 -0.342305 7 6 0 -1.103405 2.301120 -0.092722 8 6 0 -2.217086 1.489937 0.065109 9 1 0 -3.195241 1.910764 0.256339 10 1 0 -1.202583 3.377455 -0.023180 11 1 0 1.020683 2.370694 -0.465639 12 8 0 1.477440 -0.245191 -0.751617 13 6 0 2.553243 -0.091274 0.088451 14 6 0 3.747819 -0.828758 -0.467364 15 6 0 4.990576 -0.706217 0.406464 16 1 0 5.819972 -1.258103 -0.039289 17 1 0 5.292715 0.335692 0.518579 18 1 0 4.810539 -1.104592 1.405553 19 1 0 3.453519 -1.874208 -0.601007 20 1 0 3.927019 -0.446321 -1.476921 21 8 0 2.515989 0.538441 1.107557 22 1 0 -0.698615 -1.529274 -0.346007 23 8 0 -4.403381 -0.222972 0.356236 24 1 0 -4.181771 -2.690889 0.217036 25 1 0 -2.811482 -2.555270 -0.910476 26 1 0 -2.509900 -2.628254 0.824600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5960121 0.3181923 0.2791010 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.4140389557 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.67D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001784 0.000106 -0.000276 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287488586 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0040 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 -0.000020083 0.000023127 -0.000002047 2 6 0.000009275 -0.000019645 0.000017203 3 6 -0.000048618 0.000007154 0.000003561 4 6 0.000079043 -0.000004717 0.000018727 5 6 -0.000076324 -0.000001932 -0.000103140 6 6 -0.000060044 0.000000581 0.000112258 7 6 0.000115741 -0.000001550 -0.000019606 8 6 -0.000016157 0.000003760 -0.000007861 9 1 -0.000007738 -0.000000237 -0.000011577 10 1 -0.000017902 0.000000922 -0.000000505 11 1 0.000014278 0.000000385 -0.000019199 12 8 0.000038175 -0.000006837 0.000021907 13 6 -0.000037861 0.000002664 -0.000038669 14 6 0.000007095 0.000007821 0.000010182 15 6 -0.000001267 -0.000000280 0.000001676 16 1 -0.000001028 0.000000990 -0.000000032 17 1 -0.000000152 -0.000000349 0.000000121 18 1 -0.000000446 -0.000000007 -0.000000252 19 1 -0.000002001 -0.000000172 0.000001457 20 1 0.000003546 0.000000907 -0.000002195 21 8 0.000003232 -0.000000620 0.000017823 22 1 0.000014460 -0.000000069 -0.000005198 23 8 -0.000015659 -0.000000289 0.000001426 24 1 0.000008540 -0.000000636 0.000004029 25 1 0.000007314 -0.000001742 -0.000004113 26 1 0.000004581 -0.000009229 0.000004024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115741 RMS 0.000028846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069744 RMS 0.000014193 Search for a local minimum. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.93D-07 DEPred=-3.39D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.18D-02 DXMaxT set to 3.11D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00109 0.00449 0.00583 0.00758 0.00981 Eigenvalues --- 0.01706 0.02049 0.02116 0.02170 0.02179 Eigenvalues --- 0.02213 0.02217 0.02223 0.02228 0.02275 Eigenvalues --- 0.03589 0.03859 0.05228 0.05248 0.05569 Eigenvalues --- 0.05641 0.07083 0.07407 0.09690 0.12400 Eigenvalues --- 0.13335 0.15938 0.15986 0.16000 0.16001 Eigenvalues --- 0.16009 0.16020 0.16184 0.16357 0.16631 Eigenvalues --- 0.21794 0.21892 0.22474 0.23203 0.23478 Eigenvalues --- 0.23857 0.24636 0.25002 0.25043 0.25146 Eigenvalues --- 0.28144 0.29975 0.30872 0.31374 0.33714 Eigenvalues --- 0.34322 0.34337 0.34490 0.34594 0.34649 Eigenvalues --- 0.34729 0.34753 0.34949 0.35618 0.35743 Eigenvalues --- 0.35822 0.36965 0.40501 0.43225 0.44349 Eigenvalues --- 0.46426 0.46901 0.48000 0.50281 0.53989 Eigenvalues --- 0.96107 1.05339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.28335866D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.33395 -0.34966 0.01571 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00312844 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86365 -0.00000 0.00001 -0.00002 -0.00001 2.86365 R2 2.05547 -0.00001 -0.00001 -0.00000 -0.00001 2.05546 R3 2.06576 0.00000 0.00002 -0.00000 0.00002 2.06578 R4 2.06565 0.00001 -0.00001 0.00001 -0.00000 2.06564 R5 2.83519 -0.00000 -0.00001 -0.00001 -0.00002 2.83517 R6 2.29615 0.00001 0.00000 0.00001 0.00002 2.29617 R7 2.64081 0.00004 0.00003 0.00007 0.00010 2.64091 R8 2.64148 -0.00000 -0.00001 -0.00003 -0.00004 2.64145 R9 2.61787 -0.00006 -0.00003 -0.00009 -0.00013 2.61774 R10 2.04380 0.00001 -0.00001 0.00002 0.00001 2.04381 R11 2.62122 0.00006 -0.00004 0.00010 0.00006 2.62128 R12 2.63954 0.00000 0.00005 -0.00001 0.00005 2.63959 R13 2.63045 -0.00007 0.00000 -0.00013 -0.00012 2.63033 R14 2.04390 0.00000 0.00003 0.00001 0.00004 2.04394 R15 2.62067 0.00004 0.00000 0.00008 0.00008 2.62076 R16 2.04682 -0.00000 -0.00001 0.00000 -0.00000 2.04682 R17 2.04445 0.00000 0.00001 -0.00001 -0.00000 2.04444 R18 2.59571 -0.00003 0.00004 -0.00006 -0.00001 2.59570 R19 2.85331 -0.00000 -0.00001 0.00000 -0.00001 2.85331 R20 2.26492 0.00001 -0.00001 0.00001 0.00000 2.26492 R21 2.88023 -0.00000 0.00000 -0.00001 -0.00000 2.88022 R22 2.06788 -0.00000 -0.00003 0.00000 -0.00003 2.06786 R23 2.06800 0.00000 0.00003 -0.00000 0.00003 2.06803 R24 2.06246 -0.00000 0.00000 -0.00000 -0.00000 2.06246 R25 2.06096 0.00000 -0.00001 0.00000 -0.00001 2.06095 R26 2.06084 0.00000 0.00001 0.00000 0.00001 2.06085 A1 1.89719 0.00000 -0.00004 0.00004 0.00000 1.89719 A2 1.93611 0.00001 -0.00008 0.00002 -0.00006 1.93605 A3 1.93616 -0.00001 0.00012 -0.00010 0.00002 1.93618 A4 1.90911 0.00000 -0.00006 0.00005 -0.00001 1.90910 A5 1.90957 0.00000 0.00005 0.00001 0.00005 1.90962 A6 1.87548 0.00000 0.00001 -0.00002 -0.00001 1.87547 A7 2.07662 -0.00001 0.00004 -0.00005 -0.00001 2.07661 A8 2.10395 -0.00000 0.00000 -0.00004 -0.00004 2.10391 A9 2.10261 0.00001 -0.00004 0.00010 0.00005 2.10266 A10 2.13181 0.00002 -0.00003 0.00010 0.00007 2.13188 A11 2.07097 -0.00001 0.00002 -0.00006 -0.00004 2.07093 A12 2.08040 -0.00001 0.00001 -0.00004 -0.00003 2.08037 A13 2.09108 -0.00001 -0.00002 -0.00003 -0.00005 2.09103 A14 2.12367 0.00002 -0.00004 0.00008 0.00004 2.12372 A15 2.06841 -0.00001 0.00006 -0.00005 0.00000 2.06842 A16 2.11566 0.00002 0.00001 0.00006 0.00006 2.11572 A17 2.04670 0.00002 0.00030 0.00007 0.00037 2.04706 A18 2.11875 -0.00004 -0.00030 -0.00012 -0.00042 2.11833 A19 2.07600 0.00000 0.00004 -0.00002 0.00002 2.07602 A20 2.09633 -0.00002 -0.00007 -0.00011 -0.00018 2.09615 A21 2.11085 0.00002 0.00003 0.00013 0.00015 2.11100 A22 2.10384 -0.00001 -0.00004 -0.00003 -0.00007 2.10378 A23 2.08446 0.00002 0.00003 0.00010 0.00013 2.08459 A24 2.09488 -0.00002 0.00001 -0.00007 -0.00007 2.09482 A25 2.09937 0.00001 0.00001 0.00005 0.00006 2.09943 A26 2.06773 -0.00002 0.00004 -0.00012 -0.00008 2.06765 A27 2.11608 0.00001 -0.00004 0.00006 0.00002 2.11610 A28 2.08102 -0.00002 -0.00033 -0.00008 -0.00041 2.08061 A29 1.91748 0.00000 0.00004 0.00001 0.00005 1.91753 A30 2.15862 -0.00000 -0.00007 -0.00002 -0.00009 2.15853 A31 2.20708 0.00000 0.00003 0.00001 0.00004 2.20712 A32 1.97662 -0.00000 0.00000 -0.00002 -0.00001 1.97661 A33 1.87425 -0.00000 0.00012 0.00001 0.00013 1.87438 A34 1.87387 0.00000 -0.00012 0.00001 -0.00011 1.87376 A35 1.94564 0.00000 0.00009 -0.00000 0.00009 1.94572 A36 1.94689 -0.00000 -0.00008 0.00000 -0.00008 1.94680 A37 1.83926 -0.00000 -0.00001 0.00000 -0.00001 1.83925 A38 1.92284 -0.00000 0.00000 -0.00001 -0.00001 1.92284 A39 1.94082 0.00000 -0.00001 0.00000 -0.00001 1.94081 A40 1.94042 -0.00000 0.00000 0.00000 0.00001 1.94042 A41 1.89077 0.00000 0.00002 0.00000 0.00003 1.89080 A42 1.89115 0.00000 -0.00002 0.00000 -0.00002 1.89114 A43 1.87606 0.00000 -0.00000 0.00000 -0.00000 1.87606 D1 3.13812 0.00000 -0.00076 0.00041 -0.00035 3.13777 D2 -0.00290 -0.00000 -0.00080 0.00037 -0.00043 -0.00333 D3 -1.04532 0.00001 -0.00091 0.00051 -0.00040 -1.04572 D4 2.09684 0.00000 -0.00095 0.00047 -0.00048 2.09636 D5 1.03779 0.00000 -0.00087 0.00044 -0.00043 1.03736 D6 -2.10324 0.00000 -0.00092 0.00040 -0.00051 -2.10375 D7 0.00637 -0.00000 0.00046 -0.00020 0.00026 0.00663 D8 -3.13476 -0.00000 0.00042 -0.00018 0.00024 -3.13452 D9 -3.13579 0.00000 0.00051 -0.00016 0.00035 -3.13545 D10 0.00627 0.00000 0.00047 -0.00015 0.00032 0.00659 D11 3.13776 0.00000 -0.00005 0.00002 -0.00003 3.13773 D12 0.00286 0.00000 -0.00003 0.00002 -0.00002 0.00284 D13 -0.00430 0.00000 -0.00001 0.00000 -0.00001 -0.00431 D14 -3.13921 0.00000 0.00001 0.00000 0.00001 -3.13920 D15 -3.13898 -0.00000 0.00001 -0.00005 -0.00004 -3.13902 D16 0.00087 -0.00000 0.00000 -0.00001 -0.00000 0.00086 D17 0.00307 -0.00000 -0.00003 -0.00004 -0.00007 0.00300 D18 -3.14027 -0.00000 -0.00003 0.00001 -0.00003 -3.14030 D19 0.00090 0.00000 0.00004 0.00004 0.00008 0.00099 D20 -3.07237 0.00000 0.00001 -0.00002 -0.00002 -3.07238 D21 3.13602 0.00000 0.00003 0.00004 0.00007 3.13609 D22 0.06275 0.00000 -0.00001 -0.00002 -0.00003 0.06272 D23 0.00373 -0.00000 -0.00003 -0.00005 -0.00009 0.00365 D24 3.13950 -0.00000 0.00001 -0.00003 -0.00002 3.13947 D25 3.07418 0.00000 0.00003 0.00002 0.00005 3.07423 D26 -0.07325 0.00000 0.00007 0.00004 0.00011 -0.07313 D27 -2.10805 0.00001 0.00338 0.00030 0.00368 -2.10437 D28 1.10200 0.00000 0.00333 0.00023 0.00356 1.10555 D29 -0.00497 0.00000 -0.00001 0.00002 0.00001 -0.00496 D30 3.13773 0.00000 -0.00000 0.00003 0.00003 3.13775 D31 -3.14069 0.00000 -0.00005 -0.00000 -0.00005 -3.14074 D32 0.00201 0.00000 -0.00004 0.00001 -0.00003 0.00198 D33 0.00159 0.00000 0.00004 0.00002 0.00006 0.00166 D34 -3.13820 -0.00000 0.00004 -0.00002 0.00002 -3.13818 D35 -3.14111 0.00000 0.00003 0.00001 0.00005 -3.14106 D36 0.00228 -0.00000 0.00004 -0.00003 0.00001 0.00229 D37 -3.13781 0.00001 0.00027 0.00020 0.00046 -3.13735 D38 0.00756 -0.00000 0.00007 0.00011 0.00018 0.00774 D39 3.13943 -0.00001 0.00161 0.00001 0.00163 3.14105 D40 -0.98807 -0.00001 0.00181 0.00000 0.00182 -0.98625 D41 0.98242 -0.00001 0.00180 0.00001 0.00182 0.98424 D42 -0.00607 0.00001 0.00181 0.00011 0.00192 -0.00415 D43 2.14962 0.00001 0.00201 0.00010 0.00211 2.15173 D44 -2.16308 0.00001 0.00200 0.00011 0.00211 -2.16097 D45 3.13905 -0.00000 0.00033 0.00003 0.00036 3.13941 D46 -1.04754 -0.00000 0.00036 0.00003 0.00039 -1.04715 D47 1.04223 -0.00000 0.00036 0.00003 0.00038 1.04261 D48 1.02310 0.00000 0.00011 0.00003 0.00014 1.02324 D49 3.11970 0.00000 0.00014 0.00003 0.00017 3.11987 D50 -1.07372 0.00000 0.00013 0.00003 0.00016 -1.07356 D51 -1.02775 0.00000 0.00012 0.00003 0.00015 -1.02760 D52 1.06885 0.00000 0.00014 0.00003 0.00018 1.06903 D53 -3.12457 0.00000 0.00014 0.00003 0.00017 -3.12440 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013293 0.001800 NO RMS Displacement 0.003129 0.001200 NO Predicted change in Energy=-6.416176D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101833 -0.015664 0.027845 2 6 0 -0.014180 -0.002187 1.540623 3 6 0 1.338110 0.004371 2.190388 4 6 0 2.520824 0.006303 1.445932 5 6 0 3.743842 0.017057 2.096335 6 6 0 3.821674 0.024851 3.481250 7 6 0 2.643435 0.017287 4.222269 8 6 0 1.411055 0.008121 3.586272 9 1 0 0.488212 0.005342 4.150898 10 1 0 2.694967 0.019666 5.304168 11 1 0 4.786376 0.031224 3.970309 12 8 0 4.890246 0.104334 1.303104 13 6 0 5.827211 -0.898066 1.366553 14 6 0 6.973738 -0.588515 0.434100 15 6 0 8.062422 -1.655140 0.444346 16 1 0 8.862457 -1.382953 -0.246327 17 1 0 8.492840 -1.769824 1.439841 18 1 0 7.665746 -2.625871 0.144955 19 1 0 6.553763 -0.454188 -0.567393 20 1 0 7.369070 0.391944 0.716978 21 8 0 5.719430 -1.865168 2.066271 22 1 0 2.511230 0.005752 0.364439 23 8 0 -1.023168 0.002721 2.217631 24 1 0 -1.150546 -0.022774 -0.260677 25 1 0 0.386039 0.864365 -0.399396 26 1 0 0.394362 -0.898153 -0.384287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515376 0.000000 3 C 2.598159 1.500309 0.000000 4 C 2.981574 2.536786 1.397508 0.000000 5 C 4.366800 3.798937 2.407603 1.385249 0.000000 6 C 5.227003 4.298900 2.799077 2.415590 1.387122 7 C 5.013061 3.775516 2.415074 2.779065 2.393845 8 C 3.866756 2.493207 1.397794 2.410943 2.768012 9 H 4.165112 2.658192 2.136803 3.383541 3.849740 10 H 5.971845 4.637265 3.396605 3.862187 3.374958 11 H 6.280112 5.380505 3.880641 3.392024 2.144494 12 O 5.153789 4.911330 3.662640 2.375747 1.396809 13 C 6.142014 5.912254 4.652432 3.428758 2.389656 14 C 7.110338 7.099238 5.932652 4.605003 3.682658 15 C 8.337651 8.316585 7.142759 5.871361 4.916853 16 H 9.072108 9.159389 8.029822 6.708956 5.800717 17 H 8.884774 8.689309 7.409538 6.230541 5.116337 18 H 8.195254 8.234858 7.151290 5.923775 5.116081 19 H 6.696534 6.912736 5.917657 4.531018 3.900407 20 H 7.513683 7.439497 6.220420 4.917884 3.896850 21 O 6.439173 6.051553 4.765138 3.757433 2.728849 22 H 2.634740 2.785888 2.170323 1.081536 2.125776 23 O 2.375787 1.215080 2.361436 3.627039 4.768575 24 H 1.087702 2.129891 3.493117 4.048743 5.432507 25 H 1.093163 2.162120 2.890157 2.949375 4.268659 26 H 1.093091 2.162161 2.886895 2.947810 4.267331 6 7 8 9 10 6 C 0.000000 7 C 1.391910 0.000000 8 C 2.412963 1.386844 0.000000 9 H 3.400114 2.156438 1.081873 0.000000 10 H 2.143017 1.083128 2.144699 2.489982 0.000000 11 H 1.081605 2.157748 3.397177 4.302035 2.480586 12 O 2.427444 3.684734 4.162558 5.243819 4.564530 13 C 3.057107 4.373719 5.025014 6.088812 5.114489 14 C 4.426833 5.785218 6.421496 7.498620 6.511170 15 C 5.479882 6.814333 7.541805 8.594440 7.431852 16 H 6.425438 7.784938 8.493957 9.559861 8.415062 17 H 5.404444 6.719465 7.610515 8.635689 7.193791 18 H 5.738823 6.988161 7.609320 8.630635 7.637080 19 H 4.907678 6.201114 6.626772 7.698334 7.042022 20 H 4.512203 5.895681 6.624055 7.699836 6.559584 21 O 3.029161 4.201632 4.937784 5.933812 4.814971 22 H 3.381145 3.860112 3.404497 4.293003 4.943165 23 O 5.006967 4.178847 2.792606 2.453934 4.832342 24 H 6.223123 5.873049 4.621880 4.706199 6.764413 25 H 5.250503 5.212789 4.203494 4.631796 6.210903 26 H 5.247932 5.207372 4.197659 4.625258 6.204330 11 12 13 14 15 11 H 0.000000 12 O 2.670227 0.000000 13 C 2.954058 1.373584 0.000000 14 C 4.203974 2.361386 1.509906 0.000000 15 C 5.099874 3.727722 2.533732 1.524148 0.000000 16 H 6.032773 4.515664 3.471198 2.159022 1.091408 17 H 4.835795 4.063231 2.805515 2.171331 1.090606 18 H 5.475789 4.061863 2.803181 2.171014 1.090553 19 H 4.893875 2.564760 2.113067 1.094262 2.177603 20 H 4.169482 2.563363 2.112677 1.094353 2.178444 21 O 2.844688 2.269120 1.198544 2.422213 2.857335 22 H 4.263711 2.559400 3.580062 4.502441 5.794884 23 O 6.068237 5.984577 6.961569 8.214685 9.404307 24 H 7.290487 6.241213 7.218248 8.173541 9.382988 25 H 6.257109 4.874837 5.985908 6.797305 8.123218 26 H 6.254282 4.905634 5.708002 6.637305 7.749762 16 17 18 19 20 16 H 0.000000 17 H 1.769025 0.000000 18 H 1.769199 1.758872 0.000000 19 H 2.509135 3.085434 2.541683 0.000000 20 H 2.511658 2.541384 3.085845 1.740768 0.000000 21 O 3.931827 2.844874 2.838710 3.102122 3.104264 22 H 6.529902 6.331573 5.791602 4.173958 4.885901 23 O 10.281866 9.710885 9.311429 8.085481 8.534232 24 H 10.104975 9.946801 9.201503 7.722472 8.585549 25 H 8.770606 8.720205 8.091490 6.309328 7.087467 26 H 8.483084 8.347012 7.492539 6.178095 7.178001 21 22 23 24 25 21 O 0.000000 22 H 4.085232 0.000000 23 O 6.998182 3.990777 0.000000 24 H 7.483694 3.714861 2.481711 0.000000 25 H 6.478806 2.416009 3.094693 1.779706 0.000000 26 H 5.941103 2.420489 3.096925 1.779974 1.762603 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.197240 -2.250915 0.063864 2 6 0 -3.323344 -0.743261 0.150131 3 6 0 -2.094632 0.100072 -0.023025 4 6 0 -0.837669 -0.458913 -0.269212 5 6 0 0.264087 0.366018 -0.425854 6 6 0 0.147052 1.745650 -0.342022 7 6 0 -1.104119 2.301619 -0.091261 8 6 0 -2.217273 1.489601 0.066389 9 1 0 -3.195587 1.909646 0.258516 10 1 0 -1.203969 3.377821 -0.020643 11 1 0 1.019777 2.372565 -0.465301 12 8 0 1.477984 -0.242173 -0.753927 13 6 0 2.552529 -0.091308 0.088288 14 6 0 3.748361 -0.825594 -0.469050 15 6 0 4.989160 -0.707965 0.408223 16 1 0 5.819671 -1.256985 -0.038992 17 1 0 5.290763 0.333329 0.527228 18 1 0 4.807041 -1.112355 1.404520 19 1 0 3.454470 -1.870252 -0.609505 20 1 0 3.929815 -0.437214 -1.475948 21 8 0 2.513459 0.534151 1.109944 22 1 0 -0.697254 -1.528377 -0.348282 23 8 0 -4.402580 -0.224667 0.356846 24 1 0 -4.179585 -2.692340 0.216299 25 1 0 -2.810265 -2.555160 -0.912195 26 1 0 -2.507241 -2.629188 0.822586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5948016 0.3183019 0.2792136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.4397168193 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.67D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000613 0.000041 -0.000083 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287488657 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0040 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 -0.000009032 0.000023951 -0.000001750 2 6 -0.000007941 -0.000011006 0.000005407 3 6 -0.000025557 0.000006773 0.000005428 4 6 0.000041340 -0.000001151 0.000007595 5 6 -0.000047026 -0.000002073 -0.000056964 6 6 -0.000036206 0.000001718 0.000067326 7 6 0.000064840 -0.000000032 -0.000010066 8 6 -0.000004464 0.000001072 -0.000002514 9 1 -0.000005731 -0.000000004 -0.000004787 10 1 -0.000011036 0.000000796 -0.000000385 11 1 0.000007086 0.000000338 -0.000012531 12 8 0.000023121 -0.000007819 0.000010486 13 6 -0.000022583 0.000011027 -0.000023438 14 6 0.000005681 0.000004345 0.000007931 15 6 -0.000000056 -0.000000727 -0.000000085 16 1 -0.000000171 0.000000214 -0.000000034 17 1 0.000000181 -0.000000208 0.000000039 18 1 -0.000000311 0.000000289 0.000000053 19 1 -0.000001723 -0.000001481 0.000000164 20 1 0.000000975 0.000000128 -0.000002209 21 8 0.000003966 -0.000006689 0.000009438 22 1 0.000007845 -0.000000317 -0.000003143 23 8 0.000002264 -0.000004411 0.000003573 24 1 0.000006380 -0.000001344 0.000001898 25 1 0.000005905 -0.000004185 -0.000004045 26 1 0.000002254 -0.000009202 0.000002616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067326 RMS 0.000016747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039331 RMS 0.000008025 Search for a local minimum. Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.09D-08 DEPred=-6.42D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.15D-03 DXMaxT set to 3.11D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00113 0.00449 0.00558 0.00758 0.00924 Eigenvalues --- 0.01706 0.02038 0.02116 0.02170 0.02186 Eigenvalues --- 0.02214 0.02217 0.02223 0.02227 0.02275 Eigenvalues --- 0.03596 0.03860 0.05188 0.05238 0.05569 Eigenvalues --- 0.05641 0.07052 0.07384 0.09689 0.12389 Eigenvalues --- 0.13333 0.15311 0.15946 0.15990 0.16000 Eigenvalues --- 0.16001 0.16013 0.16030 0.16222 0.16432 Eigenvalues --- 0.21474 0.21890 0.22487 0.23167 0.23424 Eigenvalues --- 0.24098 0.24338 0.25000 0.25017 0.25474 Eigenvalues --- 0.28277 0.29980 0.30689 0.31375 0.33255 Eigenvalues --- 0.34322 0.34340 0.34488 0.34568 0.34649 Eigenvalues --- 0.34729 0.34753 0.34957 0.35604 0.35721 Eigenvalues --- 0.35827 0.36256 0.37145 0.43193 0.43866 Eigenvalues --- 0.46417 0.46885 0.48029 0.48755 0.50466 Eigenvalues --- 0.96119 1.05292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.59074752D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38779 -0.38779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00135560 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86365 0.00000 -0.00000 0.00001 0.00000 2.86365 R2 2.05546 -0.00001 -0.00000 -0.00001 -0.00002 2.05544 R3 2.06578 0.00000 0.00001 -0.00000 0.00000 2.06578 R4 2.06564 0.00001 -0.00000 0.00002 0.00002 2.06566 R5 2.83517 -0.00000 -0.00001 -0.00002 -0.00003 2.83514 R6 2.29617 0.00000 0.00001 0.00000 0.00001 2.29618 R7 2.64091 0.00002 0.00004 0.00005 0.00009 2.64099 R8 2.64145 0.00000 -0.00001 -0.00002 -0.00003 2.64142 R9 2.61774 -0.00004 -0.00005 -0.00008 -0.00013 2.61761 R10 2.04381 0.00000 0.00000 0.00001 0.00001 2.04382 R11 2.62128 0.00004 0.00002 0.00008 0.00010 2.62138 R12 2.63959 0.00001 0.00002 0.00002 0.00004 2.63962 R13 2.63033 -0.00004 -0.00005 -0.00008 -0.00013 2.63020 R14 2.04394 0.00000 0.00002 -0.00000 0.00002 2.04395 R15 2.62076 0.00002 0.00003 0.00005 0.00008 2.62084 R16 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R17 2.04444 0.00000 -0.00000 0.00001 0.00001 2.04445 R18 2.59570 -0.00002 -0.00001 -0.00003 -0.00003 2.59567 R19 2.85331 0.00000 -0.00000 0.00000 0.00000 2.85331 R20 2.26492 0.00001 0.00000 0.00001 0.00001 2.26493 R21 2.88022 -0.00000 -0.00000 0.00000 0.00000 2.88022 R22 2.06786 0.00000 -0.00001 0.00000 -0.00001 2.06785 R23 2.06803 0.00000 0.00001 -0.00000 0.00001 2.06804 R24 2.06246 -0.00000 -0.00000 0.00000 0.00000 2.06246 R25 2.06095 0.00000 -0.00000 0.00000 -0.00000 2.06094 R26 2.06085 -0.00000 0.00000 -0.00000 0.00000 2.06085 A1 1.89719 0.00000 0.00000 0.00001 0.00001 1.89720 A2 1.93605 0.00001 -0.00002 0.00007 0.00005 1.93610 A3 1.93618 -0.00001 0.00001 -0.00009 -0.00008 1.93611 A4 1.90910 0.00000 -0.00000 0.00005 0.00004 1.90914 A5 1.90962 0.00000 0.00002 -0.00002 -0.00000 1.90962 A6 1.87547 -0.00000 -0.00000 -0.00002 -0.00002 1.87545 A7 2.07661 -0.00001 -0.00000 -0.00004 -0.00005 2.07656 A8 2.10391 0.00001 -0.00002 0.00005 0.00003 2.10395 A9 2.10266 0.00000 0.00002 -0.00001 0.00001 2.10267 A10 2.13188 0.00000 0.00003 0.00002 0.00004 2.13193 A11 2.07093 0.00000 -0.00002 -0.00001 -0.00002 2.07091 A12 2.08037 -0.00001 -0.00001 -0.00001 -0.00002 2.08035 A13 2.09103 -0.00000 -0.00002 -0.00002 -0.00004 2.09099 A14 2.12372 0.00001 0.00002 0.00005 0.00006 2.12378 A15 2.06842 -0.00001 0.00000 -0.00003 -0.00002 2.06839 A16 2.11572 0.00001 0.00002 0.00003 0.00005 2.11577 A17 2.04706 0.00001 0.00014 0.00004 0.00018 2.04724 A18 2.11833 -0.00002 -0.00016 -0.00006 -0.00023 2.11810 A19 2.07602 0.00000 0.00001 0.00000 0.00001 2.07603 A20 2.09615 -0.00002 -0.00007 -0.00009 -0.00016 2.09599 A21 2.11100 0.00001 0.00006 0.00009 0.00014 2.11115 A22 2.10378 -0.00001 -0.00003 -0.00002 -0.00005 2.10373 A23 2.08459 0.00001 0.00005 0.00008 0.00014 2.08473 A24 2.09482 -0.00001 -0.00003 -0.00006 -0.00009 2.09473 A25 2.09943 0.00001 0.00002 0.00002 0.00005 2.09948 A26 2.06765 -0.00001 -0.00003 -0.00005 -0.00008 2.06757 A27 2.11610 0.00000 0.00001 0.00002 0.00003 2.11613 A28 2.08061 0.00000 -0.00016 0.00002 -0.00014 2.08048 A29 1.91753 0.00000 0.00002 0.00001 0.00003 1.91756 A30 2.15853 0.00000 -0.00004 0.00001 -0.00002 2.15851 A31 2.20712 -0.00000 0.00002 -0.00003 -0.00001 2.20711 A32 1.97661 -0.00000 -0.00001 0.00000 -0.00000 1.97660 A33 1.87438 -0.00000 0.00005 -0.00001 0.00004 1.87442 A34 1.87376 0.00000 -0.00004 0.00001 -0.00003 1.87373 A35 1.94572 0.00000 0.00003 -0.00001 0.00003 1.94575 A36 1.94680 -0.00000 -0.00003 0.00000 -0.00003 1.94678 A37 1.83925 -0.00000 -0.00000 0.00000 -0.00000 1.83925 A38 1.92284 -0.00000 -0.00000 0.00000 -0.00000 1.92284 A39 1.94081 0.00000 -0.00000 0.00000 -0.00000 1.94081 A40 1.94042 -0.00000 0.00000 -0.00000 0.00000 1.94042 A41 1.89080 -0.00000 0.00001 -0.00000 0.00001 1.89081 A42 1.89114 0.00000 -0.00001 0.00000 -0.00001 1.89113 A43 1.87606 0.00000 -0.00000 -0.00000 -0.00000 1.87605 D1 3.13777 -0.00000 -0.00014 0.00050 0.00036 3.13814 D2 -0.00333 -0.00000 -0.00017 0.00052 0.00035 -0.00298 D3 -1.04572 0.00001 -0.00015 0.00061 0.00045 -1.04527 D4 2.09636 0.00001 -0.00019 0.00062 0.00044 2.09680 D5 1.03736 0.00000 -0.00017 0.00057 0.00040 1.03776 D6 -2.10375 0.00000 -0.00020 0.00059 0.00039 -2.10336 D7 0.00663 -0.00000 0.00010 -0.00025 -0.00015 0.00648 D8 -3.13452 -0.00000 0.00009 -0.00021 -0.00012 -3.13464 D9 -3.13545 -0.00000 0.00013 -0.00027 -0.00014 -3.13558 D10 0.00659 -0.00000 0.00013 -0.00023 -0.00010 0.00649 D11 3.13773 0.00000 -0.00001 0.00006 0.00004 3.13778 D12 0.00284 0.00000 -0.00001 0.00002 0.00002 0.00286 D13 -0.00431 0.00000 -0.00000 0.00001 0.00001 -0.00430 D14 -3.13920 -0.00000 0.00000 -0.00002 -0.00002 -3.13921 D15 -3.13902 -0.00000 -0.00002 -0.00002 -0.00003 -3.13906 D16 0.00086 -0.00000 -0.00000 -0.00003 -0.00003 0.00083 D17 0.00300 0.00000 -0.00003 0.00002 -0.00000 0.00300 D18 -3.14030 0.00000 -0.00001 0.00001 -0.00000 -3.14030 D19 0.00099 -0.00000 0.00003 -0.00004 -0.00001 0.00098 D20 -3.07238 0.00000 -0.00001 0.00001 0.00001 -3.07238 D21 3.13609 -0.00000 0.00003 -0.00001 0.00002 3.13611 D22 0.06272 0.00000 -0.00001 0.00004 0.00003 0.06275 D23 0.00365 0.00000 -0.00003 0.00003 0.00000 0.00365 D24 3.13947 0.00000 -0.00001 0.00004 0.00003 3.13950 D25 3.07423 0.00000 0.00002 -0.00002 0.00000 3.07423 D26 -0.07313 0.00000 0.00004 -0.00002 0.00003 -0.07310 D27 -2.10437 0.00000 0.00143 0.00027 0.00170 -2.10267 D28 1.10555 0.00000 0.00138 0.00032 0.00170 1.10725 D29 -0.00496 0.00000 0.00000 0.00000 0.00001 -0.00495 D30 3.13775 0.00000 0.00001 0.00000 0.00001 3.13777 D31 -3.14074 0.00000 -0.00002 0.00000 -0.00002 -3.14075 D32 0.00198 0.00000 -0.00001 -0.00000 -0.00001 0.00197 D33 0.00166 -0.00000 0.00002 -0.00003 -0.00001 0.00165 D34 -3.13818 -0.00000 0.00001 -0.00002 -0.00001 -3.13818 D35 -3.14106 -0.00000 0.00002 -0.00003 -0.00001 -3.14108 D36 0.00229 -0.00000 0.00000 -0.00001 -0.00001 0.00228 D37 -3.13735 0.00001 0.00018 0.00016 0.00033 -3.13701 D38 0.00774 -0.00000 0.00007 0.00010 0.00017 0.00791 D39 3.14105 -0.00000 0.00063 -0.00007 0.00056 -3.14157 D40 -0.98625 -0.00000 0.00070 -0.00009 0.00062 -0.98563 D41 0.98424 -0.00000 0.00071 -0.00008 0.00062 0.98486 D42 -0.00415 0.00000 0.00074 -0.00001 0.00073 -0.00342 D43 2.15173 0.00000 0.00082 -0.00003 0.00079 2.15252 D44 -2.16097 0.00000 0.00082 -0.00003 0.00079 -2.16018 D45 3.13941 -0.00000 0.00014 0.00000 0.00015 3.13956 D46 -1.04715 -0.00000 0.00015 0.00001 0.00016 -1.04699 D47 1.04261 -0.00000 0.00015 0.00000 0.00015 1.04276 D48 1.02324 0.00000 0.00005 0.00002 0.00008 1.02331 D49 3.11987 0.00000 0.00007 0.00002 0.00009 3.11995 D50 -1.07356 0.00000 0.00006 0.00002 0.00008 -1.07348 D51 -1.02760 0.00000 0.00006 0.00002 0.00008 -1.02752 D52 1.06903 0.00000 0.00007 0.00002 0.00009 1.06912 D53 -3.12440 0.00000 0.00007 0.00002 0.00009 -3.12431 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005685 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-2.795389D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101451 -0.016521 0.027806 2 6 0 -0.013950 -0.002861 1.540594 3 6 0 1.338292 0.004319 2.190420 4 6 0 2.521115 0.006486 1.446051 5 6 0 3.743983 0.017763 2.096586 6 6 0 3.821698 0.025869 3.481560 7 6 0 2.643466 0.018082 4.222459 8 6 0 1.411129 0.008382 3.586294 9 1 0 0.488198 0.005418 4.150781 10 1 0 2.694773 0.020713 5.304367 11 1 0 4.786441 0.032676 3.970551 12 8 0 4.890623 0.105257 1.303684 13 6 0 5.826810 -0.897902 1.366241 14 6 0 6.974067 -0.587953 0.434817 15 6 0 8.061570 -1.655796 0.443623 16 1 0 8.862265 -1.383193 -0.246121 17 1 0 8.491331 -1.772833 1.439126 18 1 0 7.663983 -2.625524 0.142192 19 1 0 6.554694 -0.451313 -0.566610 20 1 0 7.370378 0.391542 0.719674 21 8 0 5.718015 -1.865799 2.064712 22 1 0 2.511694 0.005695 0.364551 23 8 0 -1.022985 0.001714 2.217540 24 1 0 -1.150122 -0.023717 -0.260829 25 1 0 0.386488 0.863422 -0.399542 26 1 0 0.394818 -0.899089 -0.384097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515378 0.000000 3 C 2.598113 1.500294 0.000000 4 C 2.981577 2.536844 1.397554 0.000000 5 C 4.366736 3.798896 2.407558 1.385182 0.000000 6 C 5.226979 4.298879 2.799073 2.415613 1.387176 7 C 5.013071 3.775539 2.415130 2.779126 2.393841 8 C 3.866698 2.493163 1.397779 2.410956 2.767946 9 H 4.164984 2.658063 2.136745 3.383536 3.849676 10 H 5.971796 4.637210 3.396613 3.862248 3.375013 11 H 6.280059 5.380493 3.880644 3.391973 2.144454 12 O 5.153979 4.911481 3.662724 2.375835 1.396829 13 C 6.141052 5.911512 4.651889 3.428106 2.389564 14 C 7.110214 7.099116 5.932528 4.604860 3.682636 15 C 8.336369 8.315622 7.142111 5.870664 4.916772 16 H 9.071440 9.158868 8.029452 6.708565 5.800669 17 H 8.883263 8.688090 7.408690 6.229728 5.116229 18 H 8.192798 8.233136 7.150222 5.922552 5.115957 19 H 6.696763 6.912922 5.917741 4.531020 3.900351 20 H 7.514880 7.440279 6.220859 4.918459 3.896965 21 O 6.437002 6.049848 4.763939 3.756110 2.728667 22 H 2.634846 2.786041 2.170408 1.081542 2.125707 23 O 2.375814 1.215084 2.361434 3.627101 4.768530 24 H 1.087692 2.129894 3.493080 4.048745 5.432439 25 H 1.093165 2.162157 2.889963 2.949099 4.268321 26 H 1.093102 2.162117 2.886940 2.947990 4.267471 6 7 8 9 10 6 C 0.000000 7 C 1.391841 0.000000 8 C 2.412906 1.386887 0.000000 9 H 3.400073 2.156497 1.081876 0.000000 10 H 2.143038 1.083127 2.144684 2.489973 0.000000 11 H 1.081614 2.157780 3.397201 4.302106 2.480783 12 O 2.427354 3.684639 4.162520 5.243784 4.564468 13 C 3.057516 4.373864 5.024761 6.088549 5.114914 14 C 4.426833 5.785120 6.421347 7.498464 6.511171 15 C 5.480290 6.814494 7.541501 8.594104 7.432364 16 H 6.425604 7.784937 8.493722 9.559602 8.415274 17 H 5.404845 6.719513 7.610015 8.635126 7.194233 18 H 5.739723 6.988764 7.609039 8.630326 7.638303 19 H 4.907611 6.201065 6.626778 7.698360 7.042028 20 H 4.511636 5.895139 6.623969 7.699739 6.558826 21 O 3.030163 4.202111 4.937310 5.933306 4.816045 22 H 3.381163 3.860178 3.404538 4.293026 4.943231 23 O 5.006923 4.178855 2.792569 2.453795 4.832244 24 H 6.223096 5.873068 4.621838 4.706086 6.764362 25 H 5.250248 5.212623 4.203316 4.631625 6.210709 26 H 5.248081 5.207492 4.197665 4.625145 6.204389 11 12 13 14 15 11 H 0.000000 12 O 2.669887 0.000000 13 C 2.954788 1.373567 0.000000 14 C 4.203843 2.361399 1.509906 0.000000 15 C 5.100650 3.727723 2.533729 1.524149 0.000000 16 H 6.033021 4.515675 3.471197 2.159022 1.091408 17 H 4.836754 4.063332 2.805439 2.171328 1.090604 18 H 5.477463 4.061743 2.803244 2.171016 1.090555 19 H 4.893545 2.564547 2.113094 1.094258 2.177620 20 H 4.168178 2.563632 2.112656 1.094357 2.178428 21 O 2.846798 2.269097 1.198550 2.422212 2.857321 22 H 4.263618 2.559530 3.579088 4.502236 5.793784 23 O 6.068232 5.984699 6.960870 8.214539 9.403365 24 H 7.290441 6.241389 7.217281 8.173416 9.381642 25 H 6.256791 4.874733 5.984760 6.796973 8.121839 26 H 6.254398 4.906076 5.707033 6.637314 7.748343 16 17 18 19 20 16 H 0.000000 17 H 1.769030 0.000000 18 H 1.769196 1.758871 0.000000 19 H 2.509183 3.085442 2.541676 0.000000 20 H 2.511608 2.541391 3.085836 1.740768 0.000000 21 O 3.931815 2.844518 2.839024 3.102363 3.104033 22 H 6.529295 6.330398 5.789546 4.173939 4.886901 23 O 10.281331 9.709643 9.309826 8.085662 8.534876 24 H 10.104271 9.945193 9.198927 7.722728 8.586777 25 H 8.769812 8.718889 8.088767 6.308978 7.088725 26 H 8.482397 8.345124 7.489881 6.178825 7.179309 21 22 23 24 25 21 O 0.000000 22 H 4.083324 0.000000 23 O 6.996574 3.990932 0.000000 24 H 7.481491 3.714951 2.481758 0.000000 25 H 6.476602 2.415788 3.094878 1.779727 0.000000 26 H 5.938654 2.420799 3.096793 1.779975 1.762598 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.196472 -2.251233 0.063115 2 6 0 -3.322907 -0.743646 0.150106 3 6 0 -2.094425 0.099992 -0.023067 4 6 0 -0.837336 -0.458613 -0.269739 5 6 0 0.264099 0.366650 -0.426300 6 6 0 0.146751 1.746278 -0.341946 7 6 0 -1.104430 2.301851 -0.090734 8 6 0 -2.217361 1.489447 0.066868 9 1 0 -3.195764 1.909125 0.259360 10 1 0 -1.204651 3.377989 -0.019699 11 1 0 1.019401 2.373311 -0.465233 12 8 0 1.478225 -0.240859 -0.754874 13 6 0 2.552190 -0.091424 0.088308 14 6 0 3.748633 -0.824120 -0.469810 15 6 0 4.988613 -0.708552 0.408895 16 1 0 5.819652 -1.256192 -0.039030 17 1 0 5.289862 0.332489 0.530956 18 1 0 4.805687 -1.115645 1.403945 19 1 0 3.455040 -1.868449 -0.613270 20 1 0 3.930963 -0.433080 -1.475524 21 8 0 2.512306 0.532004 1.111181 22 1 0 -0.696604 -1.528010 -0.349221 23 8 0 -4.402188 -0.225363 0.357384 24 1 0 -4.178714 -2.692951 0.215291 25 1 0 -2.809306 -2.554965 -0.913031 26 1 0 -2.506435 -2.629654 0.821744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5942974 0.3183465 0.2792634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.4501527144 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.67D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000280 0.000019 -0.000038 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287488685 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0040 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 -0.000001437 0.000018033 0.000000886 2 6 -0.000011623 -0.000002925 -0.000001876 3 6 -0.000000319 0.000003412 0.000006022 4 6 0.000003699 -0.000001600 -0.000001120 5 6 -0.000010090 -0.000001380 -0.000007274 6 6 -0.000004590 0.000000309 0.000008538 7 6 0.000009115 -0.000000244 -0.000000808 8 6 0.000003127 0.000001628 -0.000000709 9 1 -0.000000595 -0.000000176 0.000000286 10 1 -0.000001722 0.000000575 -0.000000245 11 1 0.000002588 0.000000223 -0.000002915 12 8 0.000010858 -0.000003501 0.000005139 13 6 -0.000008023 0.000006897 -0.000006392 14 6 0.000002807 0.000001651 0.000002996 15 6 -0.000000327 -0.000000427 -0.000000599 16 1 -0.000000074 0.000000063 -0.000000135 17 1 0.000000205 -0.000000052 -0.000000013 18 1 -0.000000201 0.000000158 0.000000168 19 1 -0.000000645 -0.000001330 -0.000000823 20 1 -0.000000429 -0.000000168 -0.000001717 21 8 -0.000001077 -0.000002585 0.000002750 22 1 0.000000107 -0.000000149 0.000000838 23 8 0.000007318 -0.000005694 -0.000003278 24 1 0.000000862 -0.000001447 -0.000001202 25 1 0.000001936 -0.000005386 -0.000001193 26 1 -0.000001472 -0.000005886 0.000002676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018033 RMS 0.000004294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008659 RMS 0.000002425 Search for a local minimum. Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.77D-08 DEPred=-2.80D-08 R= 9.89D-01 Trust test= 9.89D-01 RLast= 3.19D-03 DXMaxT set to 3.11D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00113 0.00407 0.00450 0.00746 0.00876 Eigenvalues --- 0.01704 0.02047 0.02115 0.02170 0.02189 Eigenvalues --- 0.02214 0.02216 0.02223 0.02227 0.02275 Eigenvalues --- 0.03606 0.03863 0.05162 0.05238 0.05569 Eigenvalues --- 0.05641 0.07008 0.07210 0.09689 0.12410 Eigenvalues --- 0.13332 0.14702 0.15961 0.15989 0.16000 Eigenvalues --- 0.16001 0.16011 0.16039 0.16245 0.16492 Eigenvalues --- 0.21303 0.21891 0.22253 0.23219 0.23520 Eigenvalues --- 0.24173 0.24593 0.25004 0.25039 0.25729 Eigenvalues --- 0.28766 0.29981 0.30919 0.31372 0.33711 Eigenvalues --- 0.34311 0.34324 0.34392 0.34637 0.34649 Eigenvalues --- 0.34729 0.34753 0.34986 0.35619 0.35755 Eigenvalues --- 0.35829 0.36967 0.37193 0.43230 0.43837 Eigenvalues --- 0.46370 0.46961 0.47974 0.48339 0.50496 Eigenvalues --- 0.96719 1.05214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.86805190D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.37247 -2.00000 0.62753 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028999 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86365 -0.00000 0.00001 -0.00002 -0.00001 2.86364 R2 2.05544 -0.00000 -0.00002 0.00001 -0.00001 2.05543 R3 2.06578 -0.00000 -0.00000 -0.00001 -0.00002 2.06577 R4 2.06566 0.00000 0.00003 -0.00001 0.00002 2.06569 R5 2.83514 0.00001 -0.00003 0.00005 0.00002 2.83517 R6 2.29618 -0.00001 -0.00000 -0.00001 -0.00001 2.29617 R7 2.64099 0.00000 0.00006 -0.00002 0.00004 2.64103 R8 2.64142 0.00000 -0.00002 0.00000 -0.00001 2.64141 R9 2.61761 -0.00000 -0.00009 0.00005 -0.00005 2.61757 R10 2.04382 -0.00000 0.00001 -0.00001 -0.00000 2.04382 R11 2.62138 0.00000 0.00010 -0.00006 0.00004 2.62142 R12 2.63962 0.00000 0.00002 -0.00001 0.00001 2.63963 R13 2.63020 -0.00001 -0.00010 0.00004 -0.00006 2.63014 R14 2.04395 0.00000 -0.00000 0.00001 0.00001 2.04396 R15 2.62084 0.00000 0.00006 -0.00002 0.00003 2.62087 R16 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R17 2.04445 0.00000 0.00001 -0.00001 0.00000 2.04445 R18 2.59567 -0.00001 -0.00003 -0.00001 -0.00005 2.59562 R19 2.85331 0.00000 0.00000 0.00000 0.00001 2.85332 R20 2.26493 0.00000 0.00002 -0.00001 0.00001 2.26494 R21 2.88022 -0.00000 0.00000 -0.00001 -0.00000 2.88022 R22 2.06785 0.00000 0.00000 -0.00000 0.00000 2.06785 R23 2.06804 -0.00000 -0.00001 0.00000 -0.00000 2.06803 R24 2.06246 0.00000 0.00000 -0.00000 0.00000 2.06246 R25 2.06094 0.00000 0.00000 -0.00000 0.00000 2.06094 R26 2.06085 -0.00000 -0.00000 0.00000 -0.00000 2.06085 A1 1.89720 0.00000 0.00002 0.00001 0.00003 1.89723 A2 1.93610 0.00001 0.00010 0.00001 0.00011 1.93620 A3 1.93611 -0.00001 -0.00012 -0.00002 -0.00014 1.93596 A4 1.90914 0.00000 0.00007 -0.00000 0.00007 1.90921 A5 1.90962 -0.00000 -0.00003 -0.00002 -0.00005 1.90956 A6 1.87545 0.00000 -0.00003 0.00002 -0.00000 1.87544 A7 2.07656 -0.00000 -0.00006 0.00003 -0.00002 2.07654 A8 2.10395 0.00000 0.00007 -0.00006 0.00001 2.10396 A9 2.10267 0.00000 -0.00001 0.00003 0.00001 2.10268 A10 2.13193 -0.00000 0.00002 -0.00002 -0.00001 2.13192 A11 2.07091 0.00001 -0.00001 0.00003 0.00002 2.07093 A12 2.08035 -0.00000 -0.00001 -0.00001 -0.00002 2.08033 A13 2.09099 -0.00000 -0.00002 0.00001 -0.00002 2.09098 A14 2.12378 0.00000 0.00006 -0.00004 0.00002 2.12380 A15 2.06839 0.00000 -0.00004 0.00003 -0.00001 2.06839 A16 2.11577 0.00000 0.00003 0.00000 0.00003 2.11580 A17 2.04724 0.00000 0.00001 0.00005 0.00006 2.04730 A18 2.11810 -0.00001 -0.00005 -0.00004 -0.00009 2.11801 A19 2.07603 -0.00000 0.00000 -0.00001 -0.00001 2.07602 A20 2.09599 -0.00000 -0.00011 0.00003 -0.00007 2.09592 A21 2.11115 0.00000 0.00010 -0.00002 0.00008 2.11123 A22 2.10373 -0.00000 -0.00003 0.00001 -0.00002 2.10371 A23 2.08473 0.00000 0.00010 -0.00004 0.00006 2.08479 A24 2.09473 -0.00000 -0.00008 0.00003 -0.00004 2.09469 A25 2.09948 0.00000 0.00003 -0.00000 0.00003 2.09951 A26 2.06757 -0.00000 -0.00006 0.00003 -0.00003 2.06755 A27 2.11613 -0.00000 0.00003 -0.00003 0.00000 2.11613 A28 2.08048 -0.00000 0.00007 -0.00012 -0.00005 2.08042 A29 1.91756 0.00000 0.00001 0.00001 0.00002 1.91758 A30 2.15851 -0.00000 0.00003 -0.00005 -0.00002 2.15848 A31 2.20711 0.00000 -0.00004 0.00004 0.00000 2.20711 A32 1.97660 -0.00000 0.00000 -0.00001 -0.00000 1.97660 A33 1.87442 -0.00000 -0.00002 0.00001 -0.00001 1.87440 A34 1.87373 0.00000 0.00002 -0.00000 0.00002 1.87375 A35 1.94575 -0.00000 -0.00002 0.00000 -0.00002 1.94573 A36 1.94678 -0.00000 0.00001 -0.00000 0.00001 1.94679 A37 1.83925 -0.00000 0.00000 -0.00000 -0.00000 1.83925 A38 1.92284 -0.00000 0.00000 -0.00001 -0.00000 1.92283 A39 1.94081 0.00000 0.00000 0.00000 0.00000 1.94081 A40 1.94042 -0.00000 -0.00000 0.00000 -0.00000 1.94042 A41 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A42 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A43 1.87605 0.00000 -0.00000 0.00000 0.00000 1.87605 D1 3.13814 -0.00000 0.00072 0.00012 0.00084 3.13897 D2 -0.00298 -0.00000 0.00075 0.00015 0.00090 -0.00209 D3 -1.04527 0.00000 0.00087 0.00013 0.00100 -1.04426 D4 2.09680 0.00000 0.00090 0.00016 0.00106 2.09786 D5 1.03776 0.00000 0.00082 0.00015 0.00097 1.03873 D6 -2.10336 0.00000 0.00085 0.00018 0.00103 -2.10233 D7 0.00648 -0.00000 -0.00037 -0.00004 -0.00042 0.00606 D8 -3.13464 -0.00000 -0.00031 -0.00006 -0.00037 -3.13501 D9 -3.13558 -0.00000 -0.00040 -0.00008 -0.00048 -3.13607 D10 0.00649 -0.00000 -0.00035 -0.00009 -0.00043 0.00605 D11 3.13778 0.00000 0.00008 -0.00002 0.00006 3.13783 D12 0.00286 0.00000 0.00003 -0.00001 0.00003 0.00289 D13 -0.00430 0.00000 0.00002 -0.00001 0.00001 -0.00429 D14 -3.13921 -0.00000 -0.00003 0.00001 -0.00002 -3.13923 D15 -3.13906 -0.00000 -0.00002 -0.00003 -0.00005 -3.13910 D16 0.00083 -0.00000 -0.00004 0.00002 -0.00002 0.00080 D17 0.00300 -0.00000 0.00004 -0.00004 -0.00001 0.00300 D18 -3.14030 0.00000 0.00001 0.00001 0.00002 -3.14028 D19 0.00098 -0.00000 -0.00007 0.00006 -0.00000 0.00098 D20 -3.07238 -0.00000 0.00002 -0.00005 -0.00003 -3.07241 D21 3.13611 0.00000 -0.00002 0.00005 0.00002 3.13613 D22 0.06275 0.00000 0.00006 -0.00007 -0.00001 0.06274 D23 0.00365 -0.00000 0.00005 -0.00006 -0.00001 0.00364 D24 3.13950 -0.00000 0.00005 -0.00006 -0.00000 3.13950 D25 3.07423 0.00000 -0.00003 0.00006 0.00003 3.07426 D26 -0.07310 0.00000 -0.00003 0.00007 0.00004 -0.07307 D27 -2.10267 0.00000 0.00002 0.00024 0.00026 -2.10241 D28 1.10725 0.00000 0.00010 0.00012 0.00022 1.10747 D29 -0.00495 0.00000 0.00001 0.00001 0.00001 -0.00494 D30 3.13777 0.00000 0.00000 0.00001 0.00002 3.13778 D31 -3.14075 0.00000 0.00001 0.00000 0.00001 -3.14075 D32 0.00197 0.00000 0.00000 0.00001 0.00001 0.00197 D33 0.00165 -0.00000 -0.00005 0.00005 -0.00001 0.00164 D34 -3.13818 -0.00000 -0.00003 -0.00001 -0.00003 -3.13822 D35 -3.14108 -0.00000 -0.00005 0.00004 -0.00001 -3.14108 D36 0.00228 -0.00000 -0.00002 -0.00001 -0.00004 0.00224 D37 -3.13701 0.00000 0.00017 -0.00013 0.00004 -3.13697 D38 0.00791 -0.00000 0.00012 -0.00012 -0.00000 0.00790 D39 -3.14157 -0.00000 -0.00025 0.00005 -0.00020 3.14141 D40 -0.98563 -0.00000 -0.00029 0.00006 -0.00023 -0.98587 D41 0.98486 -0.00000 -0.00029 0.00006 -0.00023 0.98463 D42 -0.00342 0.00000 -0.00020 0.00005 -0.00016 -0.00358 D43 2.15252 -0.00000 -0.00024 0.00005 -0.00019 2.15233 D44 -2.16018 -0.00000 -0.00024 0.00005 -0.00018 -2.16036 D45 3.13956 -0.00000 -0.00003 0.00001 -0.00002 3.13953 D46 -1.04699 -0.00000 -0.00003 0.00001 -0.00002 -1.04702 D47 1.04276 -0.00000 -0.00003 0.00001 -0.00002 1.04274 D48 1.02331 0.00000 0.00001 -0.00001 0.00001 1.02332 D49 3.11995 0.00000 0.00001 -0.00001 0.00001 3.11996 D50 -1.07348 0.00000 0.00001 -0.00001 0.00001 -1.07347 D51 -1.02752 0.00000 0.00001 -0.00000 0.00001 -1.02751 D52 1.06912 0.00000 0.00001 -0.00000 0.00001 1.06913 D53 -3.12431 0.00000 0.00001 0.00000 0.00001 -3.12430 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-7.495865D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R6 R(2,23) 1.2151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3976 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3978 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3852 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0815 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3968 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3869 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3736 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5099 -DE/DX = 0.0 ! ! R20 R(13,21) 1.1986 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5241 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0943 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0944 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0914 -DE/DX = 0.0 ! ! R25 R(15,17) 1.0906 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,24) 108.7017 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.9301 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.9307 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.3859 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.4131 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.4552 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9783 -DE/DX = 0.0 ! ! A8 A(1,2,23) 120.5473 -DE/DX = 0.0 ! ! A9 A(3,2,23) 120.4743 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.1504 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.6542 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1954 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8051 -DE/DX = 0.0 ! ! A14 A(3,4,22) 121.6836 -DE/DX = 0.0 ! ! A15 A(5,4,22) 118.5103 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2249 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.2981 -DE/DX = 0.0 ! ! A18 A(6,5,12) 121.3583 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9478 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0915 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.9598 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5346 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4461 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0193 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2914 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.4632 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.2453 -DE/DX = 0.0 ! ! A28 A(5,12,13) 119.2025 -DE/DX = 0.0 ! ! A29 A(12,13,14) 109.8682 -DE/DX = 0.0 ! ! A30 A(12,13,21) 123.6733 -DE/DX = 0.0 ! ! A31 A(14,13,21) 126.4582 -DE/DX = 0.0 ! ! A32 A(13,14,15) 113.2509 -DE/DX = 0.0 ! ! A33 A(13,14,19) 107.3961 -DE/DX = 0.0 ! ! A34 A(13,14,20) 107.3569 -DE/DX = 0.0 ! ! A35 A(15,14,19) 111.4832 -DE/DX = 0.0 ! ! A36 A(15,14,20) 111.542 -DE/DX = 0.0 ! ! A37 A(19,14,20) 105.3812 -DE/DX = 0.0 ! ! A38 A(14,15,16) 110.1704 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.2001 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.178 -DE/DX = 0.0 ! ! A41 A(16,15,17) 108.3353 -DE/DX = 0.0 ! ! A42 A(16,15,18) 108.3538 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.49 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 179.802 -DE/DX = 0.0 ! ! D2 D(24,1,2,23) -0.171 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -59.8894 -DE/DX = 0.0 ! ! D4 D(25,1,2,23) 120.1376 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 59.4594 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -120.5137 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.3712 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -179.6014 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) -179.6558 -DE/DX = 0.0 ! ! D10 D(23,2,3,8) 0.3717 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.7813 -DE/DX = 0.0 ! ! D12 D(2,3,4,22) 0.1639 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.2463 -DE/DX = 0.0 ! ! D14 D(8,3,4,22) -179.8637 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.8546 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0474 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.172 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -179.926 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0561 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -176.0344 -DE/DX = 0.0 ! ! D21 D(22,4,5,6) 179.6856 -DE/DX = 0.0 ! ! D22 D(22,4,5,12) 3.5951 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.209 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.8802 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 176.1403 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -4.1885 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) -120.4743 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) 63.4408 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.2837 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.7809 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) -179.952 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.1126 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0945 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -179.8047 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) -179.9704 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.1304 -DE/DX = 0.0 ! ! D37 D(5,12,13,14) -179.7377 -DE/DX = 0.0 ! ! D38 D(5,12,13,21) 0.453 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 180.0011 -DE/DX = 0.0 ! ! D40 D(12,13,14,19) -56.4727 -DE/DX = 0.0 ! ! D41 D(12,13,14,20) 56.4283 -DE/DX = 0.0 ! ! D42 D(21,13,14,15) -0.1961 -DE/DX = 0.0 ! ! D43 D(21,13,14,19) 123.3301 -DE/DX = 0.0 ! ! D44 D(21,13,14,20) -123.769 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.8833 -DE/DX = 0.0 ! ! D46 D(13,14,15,17) -59.9883 -DE/DX = 0.0 ! ! D47 D(13,14,15,18) 59.746 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 58.6316 -DE/DX = 0.0 ! ! D49 D(19,14,15,17) 178.7601 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -61.5057 -DE/DX = 0.0 ! ! D51 D(20,14,15,16) -58.8726 -DE/DX = 0.0 ! ! D52 D(20,14,15,17) 61.2558 -DE/DX = 0.0 ! ! D53 D(20,14,15,18) -179.0099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101451 -0.016521 0.027806 2 6 0 -0.013950 -0.002861 1.540594 3 6 0 1.338292 0.004319 2.190420 4 6 0 2.521115 0.006486 1.446051 5 6 0 3.743983 0.017763 2.096586 6 6 0 3.821698 0.025869 3.481560 7 6 0 2.643466 0.018082 4.222459 8 6 0 1.411129 0.008382 3.586294 9 1 0 0.488198 0.005418 4.150781 10 1 0 2.694773 0.020713 5.304367 11 1 0 4.786441 0.032676 3.970551 12 8 0 4.890623 0.105257 1.303684 13 6 0 5.826810 -0.897902 1.366241 14 6 0 6.974067 -0.587953 0.434817 15 6 0 8.061570 -1.655796 0.443623 16 1 0 8.862265 -1.383193 -0.246121 17 1 0 8.491331 -1.772833 1.439126 18 1 0 7.663983 -2.625524 0.142192 19 1 0 6.554694 -0.451313 -0.566610 20 1 0 7.370378 0.391542 0.719674 21 8 0 5.718015 -1.865799 2.064712 22 1 0 2.511694 0.005695 0.364551 23 8 0 -1.022985 0.001714 2.217540 24 1 0 -1.150122 -0.023717 -0.260829 25 1 0 0.386488 0.863422 -0.399542 26 1 0 0.394818 -0.899089 -0.384097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515378 0.000000 3 C 2.598113 1.500294 0.000000 4 C 2.981577 2.536844 1.397554 0.000000 5 C 4.366736 3.798896 2.407558 1.385182 0.000000 6 C 5.226979 4.298879 2.799073 2.415613 1.387176 7 C 5.013071 3.775539 2.415130 2.779126 2.393841 8 C 3.866698 2.493163 1.397779 2.410956 2.767946 9 H 4.164984 2.658063 2.136745 3.383536 3.849676 10 H 5.971796 4.637210 3.396613 3.862248 3.375013 11 H 6.280059 5.380493 3.880644 3.391973 2.144454 12 O 5.153979 4.911481 3.662724 2.375835 1.396829 13 C 6.141052 5.911512 4.651889 3.428106 2.389564 14 C 7.110214 7.099116 5.932528 4.604860 3.682636 15 C 8.336369 8.315622 7.142111 5.870664 4.916772 16 H 9.071440 9.158868 8.029452 6.708565 5.800669 17 H 8.883263 8.688090 7.408690 6.229728 5.116229 18 H 8.192798 8.233136 7.150222 5.922552 5.115957 19 H 6.696763 6.912922 5.917741 4.531020 3.900351 20 H 7.514880 7.440279 6.220859 4.918459 3.896965 21 O 6.437002 6.049848 4.763939 3.756110 2.728667 22 H 2.634846 2.786041 2.170408 1.081542 2.125707 23 O 2.375814 1.215084 2.361434 3.627101 4.768530 24 H 1.087692 2.129894 3.493080 4.048745 5.432439 25 H 1.093165 2.162157 2.889963 2.949099 4.268321 26 H 1.093102 2.162117 2.886940 2.947990 4.267471 6 7 8 9 10 6 C 0.000000 7 C 1.391841 0.000000 8 C 2.412906 1.386887 0.000000 9 H 3.400073 2.156497 1.081876 0.000000 10 H 2.143038 1.083127 2.144684 2.489973 0.000000 11 H 1.081614 2.157780 3.397201 4.302106 2.480783 12 O 2.427354 3.684639 4.162520 5.243784 4.564468 13 C 3.057516 4.373864 5.024761 6.088549 5.114914 14 C 4.426833 5.785120 6.421347 7.498464 6.511171 15 C 5.480290 6.814494 7.541501 8.594104 7.432364 16 H 6.425604 7.784937 8.493722 9.559602 8.415274 17 H 5.404845 6.719513 7.610015 8.635126 7.194233 18 H 5.739723 6.988764 7.609039 8.630326 7.638303 19 H 4.907611 6.201065 6.626778 7.698360 7.042028 20 H 4.511636 5.895139 6.623969 7.699739 6.558826 21 O 3.030163 4.202111 4.937310 5.933306 4.816045 22 H 3.381163 3.860178 3.404538 4.293026 4.943231 23 O 5.006923 4.178855 2.792569 2.453795 4.832244 24 H 6.223096 5.873068 4.621838 4.706086 6.764362 25 H 5.250248 5.212623 4.203316 4.631625 6.210709 26 H 5.248081 5.207492 4.197665 4.625145 6.204389 11 12 13 14 15 11 H 0.000000 12 O 2.669887 0.000000 13 C 2.954788 1.373567 0.000000 14 C 4.203843 2.361399 1.509906 0.000000 15 C 5.100650 3.727723 2.533729 1.524149 0.000000 16 H 6.033021 4.515675 3.471197 2.159022 1.091408 17 H 4.836754 4.063332 2.805439 2.171328 1.090604 18 H 5.477463 4.061743 2.803244 2.171016 1.090555 19 H 4.893545 2.564547 2.113094 1.094258 2.177620 20 H 4.168178 2.563632 2.112656 1.094357 2.178428 21 O 2.846798 2.269097 1.198550 2.422212 2.857321 22 H 4.263618 2.559530 3.579088 4.502236 5.793784 23 O 6.068232 5.984699 6.960870 8.214539 9.403365 24 H 7.290441 6.241389 7.217281 8.173416 9.381642 25 H 6.256791 4.874733 5.984760 6.796973 8.121839 26 H 6.254398 4.906076 5.707033 6.637314 7.748343 16 17 18 19 20 16 H 0.000000 17 H 1.769030 0.000000 18 H 1.769196 1.758871 0.000000 19 H 2.509183 3.085442 2.541676 0.000000 20 H 2.511608 2.541391 3.085836 1.740768 0.000000 21 O 3.931815 2.844518 2.839024 3.102363 3.104033 22 H 6.529295 6.330398 5.789546 4.173939 4.886901 23 O 10.281331 9.709643 9.309826 8.085662 8.534876 24 H 10.104271 9.945193 9.198927 7.722728 8.586777 25 H 8.769812 8.718889 8.088767 6.308978 7.088725 26 H 8.482397 8.345124 7.489881 6.178825 7.179309 21 22 23 24 25 21 O 0.000000 22 H 4.083324 0.000000 23 O 6.996574 3.990932 0.000000 24 H 7.481491 3.714951 2.481758 0.000000 25 H 6.476602 2.415788 3.094878 1.779727 0.000000 26 H 5.938654 2.420799 3.096793 1.779975 1.762598 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.196472 -2.251233 0.063115 2 6 0 -3.322907 -0.743646 0.150106 3 6 0 -2.094425 0.099992 -0.023067 4 6 0 -0.837336 -0.458613 -0.269739 5 6 0 0.264099 0.366650 -0.426300 6 6 0 0.146751 1.746278 -0.341946 7 6 0 -1.104430 2.301851 -0.090734 8 6 0 -2.217361 1.489447 0.066868 9 1 0 -3.195764 1.909125 0.259360 10 1 0 -1.204651 3.377989 -0.019699 11 1 0 1.019401 2.373311 -0.465233 12 8 0 1.478225 -0.240859 -0.754874 13 6 0 2.552190 -0.091424 0.088308 14 6 0 3.748633 -0.824120 -0.469810 15 6 0 4.988613 -0.708552 0.408895 16 1 0 5.819652 -1.256192 -0.039030 17 1 0 5.289862 0.332489 0.530956 18 1 0 4.805687 -1.115645 1.403945 19 1 0 3.455040 -1.868449 -0.613270 20 1 0 3.930963 -0.433080 -1.475524 21 8 0 2.512306 0.532004 1.111181 22 1 0 -0.696604 -1.528010 -0.349221 23 8 0 -4.402188 -0.225363 0.357384 24 1 0 -4.178714 -2.692951 0.215291 25 1 0 -2.809306 -2.554965 -0.913031 26 1 0 -2.506435 -2.629654 0.821744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5942974 0.3183465 0.2792634 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18944 -19.12992 -19.11740 -10.31850 -10.26982 Alpha occ. eigenvalues -- -10.25320 -10.19942 -10.19887 -10.19802 -10.19675 Alpha occ. eigenvalues -- -10.19285 -10.18827 -10.17996 -10.17377 -1.12816 Alpha occ. eigenvalues -- -1.05201 -1.04739 -0.88262 -0.80857 -0.78991 Alpha occ. eigenvalues -- -0.76984 -0.74530 -0.69025 -0.65437 -0.62937 Alpha occ. eigenvalues -- -0.60071 -0.53695 -0.52648 -0.51798 -0.50979 Alpha occ. eigenvalues -- -0.49477 -0.48229 -0.47409 -0.45692 -0.45587 Alpha occ. eigenvalues -- -0.43974 -0.43523 -0.41876 -0.40793 -0.39859 Alpha occ. eigenvalues -- -0.39193 -0.38554 -0.38301 -0.37436 -0.36602 Alpha occ. eigenvalues -- -0.36391 -0.33788 -0.30052 -0.27776 -0.26543 Alpha occ. eigenvalues -- -0.26335 Alpha virt. eigenvalues -- -0.07332 -0.03271 -0.01126 -0.00823 0.00439 Alpha virt. eigenvalues -- 0.01161 0.01844 0.02519 0.03161 0.03360 Alpha virt. eigenvalues -- 0.03614 0.04388 0.05004 0.05401 0.06042 Alpha virt. eigenvalues -- 0.06311 0.06819 0.07502 0.07895 0.08152 Alpha virt. eigenvalues -- 0.08655 0.09475 0.09808 0.10036 0.10787 Alpha virt. eigenvalues -- 0.11230 0.11969 0.12850 0.13022 0.13362 Alpha virt. eigenvalues -- 0.13617 0.13914 0.15166 0.15423 0.15502 Alpha virt. eigenvalues -- 0.15956 0.16759 0.17161 0.17489 0.17561 Alpha virt. eigenvalues -- 0.18203 0.19141 0.19515 0.20051 0.20258 Alpha virt. eigenvalues -- 0.20654 0.21193 0.21487 0.21767 0.21922 Alpha virt. eigenvalues -- 0.22804 0.23351 0.23613 0.23725 0.23928 Alpha virt. eigenvalues -- 0.24358 0.25126 0.25913 0.26382 0.26596 Alpha virt. eigenvalues -- 0.26847 0.27660 0.28197 0.28807 0.29072 Alpha virt. eigenvalues -- 0.29591 0.30212 0.30436 0.31004 0.31407 Alpha virt. eigenvalues -- 0.31870 0.32188 0.33087 0.33401 0.34806 Alpha virt. eigenvalues -- 0.35676 0.36631 0.37248 0.37706 0.38032 Alpha virt. eigenvalues -- 0.39681 0.41051 0.41358 0.41745 0.43116 Alpha virt. eigenvalues -- 0.44116 0.46242 0.46983 0.47607 0.48714 Alpha virt. eigenvalues -- 0.49227 0.49730 0.50297 0.51849 0.52359 Alpha virt. eigenvalues -- 0.52514 0.53070 0.53994 0.54292 0.54851 Alpha virt. eigenvalues -- 0.55259 0.57845 0.58484 0.58996 0.59293 Alpha virt. eigenvalues -- 0.60236 0.60607 0.61097 0.61607 0.62162 Alpha virt. eigenvalues -- 0.62551 0.63273 0.64165 0.65338 0.66211 Alpha virt. eigenvalues -- 0.66432 0.67409 0.67693 0.68102 0.68858 Alpha virt. eigenvalues -- 0.69087 0.69603 0.70259 0.70903 0.71904 Alpha virt. eigenvalues -- 0.72532 0.73404 0.73772 0.75483 0.76138 Alpha virt. eigenvalues -- 0.76778 0.78319 0.79272 0.80731 0.81004 Alpha virt. eigenvalues -- 0.81502 0.82012 0.83311 0.83647 0.84650 Alpha virt. eigenvalues -- 0.85314 0.86007 0.86907 0.88075 0.90111 Alpha virt. eigenvalues -- 0.90632 0.92818 0.93390 0.94299 0.96664 Alpha virt. eigenvalues -- 0.98633 0.99631 1.01297 1.03164 1.04138 Alpha virt. eigenvalues -- 1.05335 1.05788 1.07167 1.08818 1.10227 Alpha virt. eigenvalues -- 1.10699 1.11712 1.11900 1.13402 1.13768 Alpha virt. eigenvalues -- 1.14408 1.15898 1.16754 1.17333 1.17379 Alpha virt. eigenvalues -- 1.19191 1.19345 1.20751 1.21559 1.22101 Alpha virt. eigenvalues -- 1.22747 1.23182 1.25939 1.26651 1.28604 Alpha virt. eigenvalues -- 1.29679 1.30386 1.31873 1.32752 1.33408 Alpha virt. eigenvalues -- 1.33509 1.34546 1.35962 1.36104 1.37411 Alpha virt. eigenvalues -- 1.37887 1.41459 1.44358 1.45695 1.45926 Alpha virt. eigenvalues -- 1.47529 1.49729 1.51825 1.52512 1.56241 Alpha virt. eigenvalues -- 1.57876 1.60305 1.62427 1.63449 1.64762 Alpha virt. eigenvalues -- 1.66571 1.67731 1.69433 1.70137 1.71346 Alpha virt. eigenvalues -- 1.72278 1.72558 1.75787 1.76847 1.77612 Alpha virt. eigenvalues -- 1.79371 1.80898 1.81429 1.83024 1.87459 Alpha virt. eigenvalues -- 1.90537 1.91683 1.93493 1.94944 1.96933 Alpha virt. eigenvalues -- 1.99338 2.00446 2.02014 2.04905 2.07417 Alpha virt. eigenvalues -- 2.09118 2.15036 2.15537 2.17505 2.20298 Alpha virt. eigenvalues -- 2.22055 2.23881 2.25338 2.27556 2.29100 Alpha virt. eigenvalues -- 2.30118 2.32023 2.33973 2.34400 2.36546 Alpha virt. eigenvalues -- 2.37603 2.40362 2.42249 2.42711 2.43246 Alpha virt. eigenvalues -- 2.49071 2.50711 2.54769 2.57890 2.60274 Alpha virt. eigenvalues -- 2.61885 2.62747 2.63598 2.64258 2.64892 Alpha virt. eigenvalues -- 2.66231 2.67841 2.68483 2.74128 2.74584 Alpha virt. eigenvalues -- 2.76909 2.77615 2.79234 2.80448 2.81146 Alpha virt. eigenvalues -- 2.84236 2.84981 2.86409 2.86636 2.88395 Alpha virt. eigenvalues -- 2.90437 2.94013 2.96801 2.98625 2.99337 Alpha virt. eigenvalues -- 3.05098 3.09145 3.09295 3.11323 3.11667 Alpha virt. eigenvalues -- 3.16312 3.18637 3.20240 3.21021 3.22308 Alpha virt. eigenvalues -- 3.24902 3.26348 3.27374 3.28067 3.28901 Alpha virt. eigenvalues -- 3.29481 3.31142 3.33002 3.34484 3.35575 Alpha virt. eigenvalues -- 3.35780 3.36891 3.37222 3.40297 3.40922 Alpha virt. eigenvalues -- 3.42441 3.43875 3.44155 3.46136 3.46702 Alpha virt. eigenvalues -- 3.46742 3.48780 3.50767 3.51518 3.53637 Alpha virt. eigenvalues -- 3.54995 3.55149 3.56142 3.57504 3.59225 Alpha virt. eigenvalues -- 3.59858 3.60746 3.61308 3.63238 3.64569 Alpha virt. eigenvalues -- 3.66474 3.67458 3.68858 3.69493 3.69848 Alpha virt. eigenvalues -- 3.73663 3.76195 3.78551 3.79175 3.79919 Alpha virt. eigenvalues -- 3.82235 3.86921 3.89611 3.91932 3.94137 Alpha virt. eigenvalues -- 3.96881 3.99570 4.01728 4.05346 4.10360 Alpha virt. eigenvalues -- 4.15919 4.19070 4.20075 4.20819 4.22500 Alpha virt. eigenvalues -- 4.23597 4.29836 4.35833 4.37361 4.48320 Alpha virt. eigenvalues -- 4.52481 4.57519 4.65741 4.79769 4.90257 Alpha virt. eigenvalues -- 5.07803 5.08403 5.15422 5.27918 5.33219 Alpha virt. eigenvalues -- 5.40051 5.48617 5.85851 6.05043 6.11307 Alpha virt. eigenvalues -- 6.78996 6.81373 6.86745 6.87408 6.98128 Alpha virt. eigenvalues -- 7.00462 7.04091 7.05072 7.17609 7.22068 Alpha virt. eigenvalues -- 7.25024 7.26071 7.29577 7.41556 7.51247 Alpha virt. eigenvalues -- 23.67152 23.90799 23.93371 24.00545 24.01937 Alpha virt. eigenvalues -- 24.03923 24.08605 24.10972 24.15401 24.19372 Alpha virt. eigenvalues -- 24.20085 50.00697 50.02121 50.05012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.604746 -0.264914 0.134882 -0.236211 0.147400 0.010299 2 C -0.264914 6.557346 -1.383191 1.328679 -0.461780 0.114343 3 C 0.134882 -1.383191 7.768218 -1.120665 0.321345 -0.628476 4 C -0.236211 1.328679 -1.120665 16.102692 -3.510061 -2.685717 5 C 0.147400 -0.461780 0.321345 -3.510061 10.273397 -0.912987 6 C 0.010299 0.114343 -0.628476 -2.685717 -0.912987 8.854582 7 C -0.008418 -0.014689 0.135162 -0.364395 0.302069 -0.405272 8 C -0.069173 -0.497006 0.209294 -2.235051 -0.416832 0.811632 9 H 0.003773 0.001542 -0.073598 0.012727 -0.000488 0.030782 10 H 0.000071 0.001703 0.018536 -0.023828 0.017719 -0.062557 11 H 0.000195 0.000591 -0.001176 0.034825 -0.140142 0.492417 12 O -0.001561 0.028055 0.024517 -0.556197 0.603303 -0.022000 13 C 0.004461 -0.032270 -0.089941 -0.496068 0.011167 0.352905 14 C 0.000022 -0.002397 -0.010464 0.117546 -0.065354 -0.094285 15 C 0.000103 -0.001011 -0.007534 -0.027194 -0.026808 0.007373 16 H -0.000001 0.000006 0.000103 0.000127 0.001649 -0.000411 17 H 0.000000 -0.000004 0.000038 0.003260 0.002192 -0.004645 18 H 0.000002 0.000000 -0.000118 -0.001960 -0.001457 0.003180 19 H 0.000030 -0.000046 0.002785 0.024570 -0.015046 -0.010027 20 H -0.000002 0.000039 -0.000743 -0.003197 -0.002125 0.009260 21 O -0.000113 -0.003279 -0.018194 -0.085540 0.032136 0.038493 22 H -0.016200 0.021798 -0.108306 0.338910 0.038680 0.033747 23 O -0.015622 0.277000 -0.094226 -0.193253 0.026582 -0.012304 24 H 0.437053 -0.044041 -0.003893 -0.008200 -0.002519 -0.000357 25 H 0.381203 -0.012692 -0.026002 -0.000494 0.019536 -0.001025 26 H 0.387478 -0.026515 -0.018742 0.008503 0.007173 0.002455 7 8 9 10 11 12 1 C -0.008418 -0.069173 0.003773 0.000071 0.000195 -0.001561 2 C -0.014689 -0.497006 0.001542 0.001703 0.000591 0.028055 3 C 0.135162 0.209294 -0.073598 0.018536 -0.001176 0.024517 4 C -0.364395 -2.235051 0.012727 -0.023828 0.034825 -0.556197 5 C 0.302069 -0.416832 -0.000488 0.017719 -0.140142 0.603303 6 C -0.405272 0.811632 0.030782 -0.062557 0.492417 -0.022000 7 C 6.594153 -0.268927 -0.075255 0.435885 -0.066885 -0.045335 8 C -0.268927 7.931485 0.440128 -0.051292 0.031867 -0.049656 9 H -0.075255 0.440128 0.529131 -0.005298 -0.000333 0.000259 10 H 0.435885 -0.051292 -0.005298 0.580952 -0.005680 -0.000603 11 H -0.066885 0.031867 -0.000333 -0.005680 0.564045 -0.001819 12 O -0.045335 -0.049656 0.000259 -0.000603 -0.001819 8.369261 13 C -0.016454 0.058579 -0.000009 0.000127 0.001013 0.268239 14 C -0.003319 -0.006642 0.000026 -0.000116 -0.002928 -0.157459 15 C 0.005059 0.001224 -0.000000 0.000002 -0.000479 -0.000221 16 H -0.000104 -0.000008 0.000000 -0.000000 -0.000001 -0.000530 17 H -0.000520 -0.000001 -0.000000 -0.000000 0.000018 -0.000014 18 H 0.000479 0.000019 -0.000000 0.000000 0.000001 0.000186 19 H -0.001114 0.000439 -0.000000 -0.000000 0.000026 0.005651 20 H 0.000533 0.000090 -0.000000 0.000000 -0.000016 0.003831 21 O 0.002261 0.001541 0.000014 -0.000007 -0.006960 -0.088756 22 H -0.003697 0.025364 -0.000389 0.000125 -0.000339 0.001746 23 O 0.048359 0.129510 0.007536 0.000205 0.000010 0.000016 24 H 0.001706 -0.000367 -0.000020 -0.000000 -0.000000 0.000007 25 H 0.000887 0.004567 0.000005 -0.000001 0.000000 -0.000036 26 H -0.001097 0.006014 0.000002 -0.000001 0.000000 0.000016 13 14 15 16 17 18 1 C 0.004461 0.000022 0.000103 -0.000001 0.000000 0.000002 2 C -0.032270 -0.002397 -0.001011 0.000006 -0.000004 0.000000 3 C -0.089941 -0.010464 -0.007534 0.000103 0.000038 -0.000118 4 C -0.496068 0.117546 -0.027194 0.000127 0.003260 -0.001960 5 C 0.011167 -0.065354 -0.026808 0.001649 0.002192 -0.001457 6 C 0.352905 -0.094285 0.007373 -0.000411 -0.004645 0.003180 7 C -0.016454 -0.003319 0.005059 -0.000104 -0.000520 0.000479 8 C 0.058579 -0.006642 0.001224 -0.000008 -0.000001 0.000019 9 H -0.000009 0.000026 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000127 -0.000116 0.000002 -0.000000 -0.000000 0.000000 11 H 0.001013 -0.002928 -0.000479 -0.000001 0.000018 0.000001 12 O 0.268239 -0.157459 -0.000221 -0.000530 -0.000014 0.000186 13 C 5.159110 0.126596 0.013582 0.019782 -0.003570 -0.003045 14 C 0.126596 5.167298 0.233217 -0.040423 -0.050227 -0.052631 15 C 0.013582 0.233217 5.130770 0.393892 0.430628 0.431584 16 H 0.019782 -0.040423 0.393892 0.573514 -0.029288 -0.028814 17 H -0.003570 -0.050227 0.430628 -0.029288 0.549077 -0.027722 18 H -0.003045 -0.052631 0.431584 -0.028814 -0.027722 0.545780 19 H -0.045417 0.428659 -0.039297 -0.004908 0.006838 -0.005355 20 H -0.028902 0.410482 -0.037179 -0.004734 -0.005603 0.006749 21 O 0.438018 0.041964 -0.026511 0.001073 -0.002121 -0.001107 22 H 0.004975 -0.001089 0.000278 -0.000001 -0.000000 0.000003 23 O 0.000232 0.000019 -0.000001 0.000000 0.000000 -0.000000 24 H -0.000036 -0.000004 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000168 0.000022 -0.000004 0.000000 0.000000 -0.000000 26 H 0.000329 -0.000094 0.000003 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000030 -0.000002 -0.000113 -0.016200 -0.015622 0.437053 2 C -0.000046 0.000039 -0.003279 0.021798 0.277000 -0.044041 3 C 0.002785 -0.000743 -0.018194 -0.108306 -0.094226 -0.003893 4 C 0.024570 -0.003197 -0.085540 0.338910 -0.193253 -0.008200 5 C -0.015046 -0.002125 0.032136 0.038680 0.026582 -0.002519 6 C -0.010027 0.009260 0.038493 0.033747 -0.012304 -0.000357 7 C -0.001114 0.000533 0.002261 -0.003697 0.048359 0.001706 8 C 0.000439 0.000090 0.001541 0.025364 0.129510 -0.000367 9 H -0.000000 -0.000000 0.000014 -0.000389 0.007536 -0.000020 10 H -0.000000 0.000000 -0.000007 0.000125 0.000205 -0.000000 11 H 0.000026 -0.000016 -0.006960 -0.000339 0.000010 -0.000000 12 O 0.005651 0.003831 -0.088756 0.001746 0.000016 0.000007 13 C -0.045417 -0.028902 0.438018 0.004975 0.000232 -0.000036 14 C 0.428659 0.410482 0.041964 -0.001089 0.000019 -0.000004 15 C -0.039297 -0.037179 -0.026511 0.000278 -0.000001 0.000000 16 H -0.004908 -0.004734 0.001073 -0.000001 0.000000 -0.000000 17 H 0.006838 -0.005603 -0.002121 -0.000000 0.000000 -0.000000 18 H -0.005355 0.006749 -0.001107 0.000003 -0.000000 0.000000 19 H 0.560504 -0.034716 -0.002178 -0.000013 0.000000 0.000000 20 H -0.034716 0.558722 -0.001607 0.000026 -0.000000 0.000000 21 O -0.002178 -0.001607 8.069502 -0.000459 -0.000010 0.000000 22 H -0.000013 0.000026 -0.000459 0.563503 0.000463 0.000050 23 O 0.000000 -0.000000 -0.000010 0.000463 8.273685 0.004362 24 H 0.000000 0.000000 0.000000 0.000050 0.004362 0.506652 25 H 0.000000 -0.000000 -0.000004 -0.000882 0.002549 -0.021404 26 H 0.000000 0.000000 0.000019 -0.001118 0.002360 -0.021161 25 26 1 C 0.381203 0.387478 2 C -0.012692 -0.026515 3 C -0.026002 -0.018742 4 C -0.000494 0.008503 5 C 0.019536 0.007173 6 C -0.001025 0.002455 7 C 0.000887 -0.001097 8 C 0.004567 0.006014 9 H 0.000005 0.000002 10 H -0.000001 -0.000001 11 H 0.000000 0.000000 12 O -0.000036 0.000016 13 C -0.000168 0.000329 14 C 0.000022 -0.000094 15 C -0.000004 0.000003 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 H -0.000000 -0.000000 19 H 0.000000 0.000000 20 H -0.000000 0.000000 21 O -0.000004 0.000019 22 H -0.000882 -0.001118 23 O 0.002549 0.002360 24 H -0.021404 -0.021161 25 H 0.544592 -0.033132 26 H -0.033132 0.545024 Mulliken charges: 1 1 C -0.499506 2 C 0.412730 3 C 0.970390 4 C -0.423811 5 C -0.248750 6 C 0.078596 7 C -0.251072 8 C -0.056800 9 H 0.129468 10 H 0.094055 11 H 0.101749 12 O -0.380902 13 C 0.256764 14 C -0.038421 15 C -0.481475 16 H 0.119076 17 H 0.131663 18 H 0.134227 19 H 0.128617 20 H 0.129088 21 O -0.388176 22 H 0.102822 23 O -0.457470 24 H 0.152172 25 H 0.142482 26 H 0.142484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062368 2 C 0.412730 3 C 0.970390 4 C -0.320989 5 C -0.248750 6 C 0.180346 7 C -0.157016 8 C 0.072668 12 O -0.380902 13 C 0.256764 14 C 0.219284 15 C -0.096509 21 O -0.388176 23 O -0.457470 Electronic spatial extent (au): = 3884.2201 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1878 Y= -1.4954 Z= -1.8877 Tot= 3.9952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.3915 YY= -72.2929 ZZ= -87.1893 XY= -0.6106 XZ= -3.0659 YZ= -1.6868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4336 YY= 11.6650 ZZ= -3.2314 XY= -0.6106 XZ= -3.0659 YZ= -1.6868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 139.1309 YYY= 6.6024 ZZZ= 0.8617 XYY= -10.5712 XXY= -20.0855 XXZ= -24.4551 XZZ= -2.1807 YZZ= -6.7591 YYZ= 0.3081 XYZ= -5.9406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4498.7407 YYYY= -799.1608 ZZZZ= -213.9007 XXXY= -17.7961 XXXZ= 0.2785 YYYX= 8.7448 YYYZ= 3.1754 ZZZX= -9.3121 ZZZY= 0.6591 XXYY= -764.4949 XXZZ= -738.8275 YYZZ= -186.0486 XXYZ= -2.8170 YYXZ= -8.6525 ZZXY= 3.5030 N-N= 8.364501527144D+02 E-N=-3.195048965899D+03 KE= 6.496911950858D+02 B after Tr= -0.002739 0.000118 -0.013459 Rot= 0.999999 -0.000765 0.001508 -0.000257 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 O,5,B11,6,A10,7,D9,0 C,12,B12,5,A11,6,D10,0 C,13,B13,12,A12,5,D11,0 C,14,B14,13,A13,12,D12,0 H,15,B15,14,A14,13,D13,0 H,15,B16,14,A15,13,D14,0 H,15,B17,14,A16,13,D15,0 H,14,B18,15,A17,16,D16,0 H,14,B19,15,A18,16,D17,0 O,13,B20,14,A19,15,D18,0 H,4,B21,5,A20,6,D19,0 O,2,B22,1,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.51537811 B2=1.50029404 B3=1.39755435 B4=1.38518188 B5=1.38717627 B6=1.39184141 B7=1.39777908 B8=1.08187625 B9=1.08312701 B10=1.08161369 B11=1.39682902 B12=1.37356741 B13=1.50990605 B14=1.52414912 B15=1.09140825 B16=1.09060379 B17=1.09055476 B18=1.09425769 B19=1.09435731 B20=1.19855008 B21=1.08154225 B22=1.21508422 B23=1.08769172 B24=1.09316536 B25=1.09310198 A1=118.97834375 A2=122.15040998 A3=119.80506583 A4=121.22491069 A5=118.94781156 A6=119.19535846 A7=118.46321845 A8=120.01928862 A9=120.09153635 A10=121.35825183 A11=119.20245586 A12=109.86824002 A13=113.25092668 A14=110.17042523 A15=111.20006066 A16=111.17795694 A17=111.48315964 A18=111.54204461 A19=126.45815659 A20=118.51027618 A21=120.54732245 A22=108.70170562 A23=110.93010875 A24=110.93074226 D1=0.3711644 D2=179.78132888 D3=0.05608381 D4=0.2089855 D5=-0.24628995 D6=-179.92597565 D7=-179.97041058 D8=179.88019729 D9=176.1403053 D10=63.44083019 D11=-179.73765753 D12=-179.99890801 D13=179.88326871 D14=-59.98825373 D15=59.7459971 D16=58.63161774 D17=-58.87263546 D18=-0.19613937 D19=179.68558874 D20=-179.97305767 D21=179.80203172 D22=-59.88936142 D23=59.45939864 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C11H12O3\ESSELMAN\15-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H12O3 nucleophilic acyl substitution product C1 conformer 2\\0,1\C,-0.1014506491,-0.0165211063 ,0.0278057954\C,-0.0139495372,-0.0028605476,1.5405938705\C,1.338292044 5,0.0043191644,2.1904195011\C,2.5211148145,0.0064860191,1.4460514707\C ,3.743983105,0.0177631775,2.0965857206\C,3.8216975815,0.0258689816,3.4 815596443\C,2.6434659136,0.0180822964,4.2224591075\C,1.4111289354,0.00 83817166,3.5862936517\H,0.4881979352,0.0054176637,4.1507808582\H,2.694 7726657,0.0207130493,5.3043670605\H,4.7864409347,0.0326756409,3.970550 5585\O,4.8906232574,0.1052567369,1.303684366\C,5.826810246,-0.89790228 ,1.3662411588\C,6.9740667379,-0.5879534232,0.434817232\C,8.0615704989, -1.6557963676,0.4436232557\H,8.8622650878,-1.3831930234,-0.2461213014\ H,8.4913312969,-1.7728328471,1.439125513\H,7.6639825865,-2.625524492,0 .1421918289\H,6.5546936799,-0.4513128983,-0.5666095017\H,7.3703777687, 0.3915422961,0.7196744147\O,5.7180148062,-1.865799467,2.0647115375\H,2 .5116935564,0.0056945311,0.3645505462\O,-1.0229851643,0.0017143447,2.2 175398363\H,-1.1501219461,-0.0237170895,-0.2608289453\H,0.3864882946,0 .8634221385,-0.3995418143\H,0.3948180051,-0.8990887928,-0.3840966712\\ Version=ES64L-G16RevC.01\State=1-A\HF=-652.2874887\RMSD=3.980e-09\RMSF =4.294e-06\Dipole=1.2545007,0.489379,-0.8108033\Quadrupole=-5.2045698, -3.1027953,8.3073651,3.032669,1.6895126,1.4866511\PG=C01 [X(C11H12O3)] \\@ The archive entry for this job was punched. "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 3 hours 32 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 13 minutes 21.9 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 09:36:34 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" -------------------------------------------------------------- C11H12O3 nucleophilic acyl substitution product C1 conformer 2 -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1014506491,-0.0165211063,0.0278057954 C,0,-0.0139495372,-0.0028605476,1.5405938705 C,0,1.3382920445,0.0043191644,2.1904195011 C,0,2.5211148145,0.0064860191,1.4460514707 C,0,3.743983105,0.0177631775,2.0965857206 C,0,3.8216975815,0.0258689816,3.4815596443 C,0,2.6434659136,0.0180822964,4.2224591075 C,0,1.4111289354,0.0083817166,3.5862936517 H,0,0.4881979352,0.0054176637,4.1507808582 H,0,2.6947726657,0.0207130493,5.3043670605 H,0,4.7864409347,0.0326756409,3.9705505585 O,0,4.8906232574,0.1052567369,1.303684366 C,0,5.826810246,-0.89790228,1.3662411588 C,0,6.9740667379,-0.5879534232,0.434817232 C,0,8.0615704989,-1.6557963676,0.4436232557 H,0,8.8622650878,-1.3831930234,-0.2461213014 H,0,8.4913312969,-1.7728328471,1.439125513 H,0,7.6639825865,-2.625524492,0.1421918289 H,0,6.5546936799,-0.4513128983,-0.5666095017 H,0,7.3703777687,0.3915422961,0.7196744147 O,0,5.7180148062,-1.865799467,2.0647115375 H,0,2.5116935564,0.0056945311,0.3645505462 O,0,-1.0229851643,0.0017143447,2.2175398363 H,0,-1.1501219461,-0.0237170895,-0.2608289453 H,0,0.3864882946,0.8634221385,-0.3995418143 H,0,0.3948180051,-0.8990887928,-0.3840966712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 calculate D2E/DX2 analytically ! ! R2 R(1,24) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5003 calculate D2E/DX2 analytically ! ! R6 R(2,23) 1.2151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3976 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3978 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3852 calculate D2E/DX2 analytically ! ! R10 R(4,22) 1.0815 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.3968 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3918 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3869 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3736 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5099 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.1986 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5241 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.0943 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0944 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.0914 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.0906 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,24) 108.7017 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 110.9301 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 110.9307 calculate D2E/DX2 analytically ! ! A4 A(24,1,25) 109.3859 calculate D2E/DX2 analytically ! ! A5 A(24,1,26) 109.4131 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 107.4552 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9783 calculate D2E/DX2 analytically ! ! A8 A(1,2,23) 120.5473 calculate D2E/DX2 analytically ! ! A9 A(3,2,23) 120.4743 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.1504 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.6542 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1954 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.8051 calculate D2E/DX2 analytically ! ! A14 A(3,4,22) 121.6836 calculate D2E/DX2 analytically ! ! A15 A(5,4,22) 118.5103 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.2249 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 117.2981 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 121.3583 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9478 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0915 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.9598 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.5346 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.4461 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.0193 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.2914 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.4632 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.2453 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 119.2025 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 109.8682 calculate D2E/DX2 analytically ! ! A30 A(12,13,21) 123.6733 calculate D2E/DX2 analytically ! ! A31 A(14,13,21) 126.4582 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 113.2509 calculate D2E/DX2 analytically ! ! A33 A(13,14,19) 107.3961 calculate D2E/DX2 analytically ! ! A34 A(13,14,20) 107.3569 calculate D2E/DX2 analytically ! ! A35 A(15,14,19) 111.4832 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 111.542 calculate D2E/DX2 analytically ! ! A37 A(19,14,20) 105.3812 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 110.1704 calculate D2E/DX2 analytically ! ! A39 A(14,15,17) 111.2001 calculate D2E/DX2 analytically ! ! A40 A(14,15,18) 111.178 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 108.3353 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 108.3538 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 107.49 calculate D2E/DX2 analytically ! ! D1 D(24,1,2,3) 179.802 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,23) -0.171 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) -59.8894 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,23) 120.1376 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) 59.4594 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,23) -120.5137 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.3712 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -179.6014 calculate D2E/DX2 analytically ! ! D9 D(23,2,3,4) -179.6558 calculate D2E/DX2 analytically ! ! D10 D(23,2,3,8) 0.3717 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.7813 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,22) 0.1639 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) -0.2463 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,22) -179.8637 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) -179.8546 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0474 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.172 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) -179.926 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0561 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -176.0344 calculate D2E/DX2 analytically ! ! D21 D(22,4,5,6) 179.6856 calculate D2E/DX2 analytically ! ! D22 D(22,4,5,12) 3.5951 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.209 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 179.8802 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 176.1403 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) -4.1885 calculate D2E/DX2 analytically ! ! D27 D(4,5,12,13) -120.4743 calculate D2E/DX2 analytically ! ! D28 D(6,5,12,13) 63.4408 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) -0.2837 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) 179.7809 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) -179.952 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 0.1126 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.0945 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) -179.8047 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) -179.9704 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.1304 calculate D2E/DX2 analytically ! ! D37 D(5,12,13,14) -179.7377 calculate D2E/DX2 analytically ! ! D38 D(5,12,13,21) 0.453 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) -179.9989 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,19) -56.4727 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,20) 56.4283 calculate D2E/DX2 analytically ! ! D42 D(21,13,14,15) -0.1961 calculate D2E/DX2 analytically ! ! D43 D(21,13,14,19) 123.3301 calculate D2E/DX2 analytically ! ! D44 D(21,13,14,20) -123.769 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,16) 179.8833 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,17) -59.9883 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,18) 59.746 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,16) 58.6316 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,17) 178.7601 calculate D2E/DX2 analytically ! ! D50 D(19,14,15,18) -61.5057 calculate D2E/DX2 analytically ! ! D51 D(20,14,15,16) -58.8726 calculate D2E/DX2 analytically ! ! D52 D(20,14,15,17) 61.2558 calculate D2E/DX2 analytically ! ! D53 D(20,14,15,18) -179.0099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101451 -0.016521 0.027806 2 6 0 -0.013950 -0.002861 1.540594 3 6 0 1.338292 0.004319 2.190420 4 6 0 2.521115 0.006486 1.446051 5 6 0 3.743983 0.017763 2.096586 6 6 0 3.821698 0.025869 3.481560 7 6 0 2.643466 0.018082 4.222459 8 6 0 1.411129 0.008382 3.586294 9 1 0 0.488198 0.005418 4.150781 10 1 0 2.694773 0.020713 5.304367 11 1 0 4.786441 0.032676 3.970551 12 8 0 4.890623 0.105257 1.303684 13 6 0 5.826810 -0.897902 1.366241 14 6 0 6.974067 -0.587953 0.434817 15 6 0 8.061570 -1.655796 0.443623 16 1 0 8.862265 -1.383193 -0.246121 17 1 0 8.491331 -1.772833 1.439126 18 1 0 7.663983 -2.625524 0.142192 19 1 0 6.554694 -0.451313 -0.566610 20 1 0 7.370378 0.391542 0.719674 21 8 0 5.718015 -1.865799 2.064712 22 1 0 2.511694 0.005695 0.364551 23 8 0 -1.022985 0.001714 2.217540 24 1 0 -1.150122 -0.023717 -0.260829 25 1 0 0.386488 0.863422 -0.399542 26 1 0 0.394818 -0.899089 -0.384097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515378 0.000000 3 C 2.598113 1.500294 0.000000 4 C 2.981577 2.536844 1.397554 0.000000 5 C 4.366736 3.798896 2.407558 1.385182 0.000000 6 C 5.226979 4.298879 2.799073 2.415613 1.387176 7 C 5.013071 3.775539 2.415130 2.779126 2.393841 8 C 3.866698 2.493163 1.397779 2.410956 2.767946 9 H 4.164984 2.658063 2.136745 3.383536 3.849676 10 H 5.971796 4.637210 3.396613 3.862248 3.375013 11 H 6.280059 5.380493 3.880644 3.391973 2.144454 12 O 5.153979 4.911481 3.662724 2.375835 1.396829 13 C 6.141052 5.911512 4.651889 3.428106 2.389564 14 C 7.110214 7.099116 5.932528 4.604860 3.682636 15 C 8.336369 8.315622 7.142111 5.870664 4.916772 16 H 9.071440 9.158868 8.029452 6.708565 5.800669 17 H 8.883263 8.688090 7.408690 6.229728 5.116229 18 H 8.192798 8.233136 7.150222 5.922552 5.115957 19 H 6.696763 6.912922 5.917741 4.531020 3.900351 20 H 7.514880 7.440279 6.220859 4.918459 3.896965 21 O 6.437002 6.049848 4.763939 3.756110 2.728667 22 H 2.634846 2.786041 2.170408 1.081542 2.125707 23 O 2.375814 1.215084 2.361434 3.627101 4.768530 24 H 1.087692 2.129894 3.493080 4.048745 5.432439 25 H 1.093165 2.162157 2.889963 2.949099 4.268321 26 H 1.093102 2.162117 2.886940 2.947990 4.267471 6 7 8 9 10 6 C 0.000000 7 C 1.391841 0.000000 8 C 2.412906 1.386887 0.000000 9 H 3.400073 2.156497 1.081876 0.000000 10 H 2.143038 1.083127 2.144684 2.489973 0.000000 11 H 1.081614 2.157780 3.397201 4.302106 2.480783 12 O 2.427354 3.684639 4.162520 5.243784 4.564468 13 C 3.057516 4.373864 5.024761 6.088549 5.114914 14 C 4.426833 5.785120 6.421347 7.498464 6.511171 15 C 5.480290 6.814494 7.541501 8.594104 7.432364 16 H 6.425604 7.784937 8.493722 9.559602 8.415274 17 H 5.404845 6.719513 7.610015 8.635126 7.194233 18 H 5.739723 6.988764 7.609039 8.630326 7.638303 19 H 4.907611 6.201065 6.626778 7.698360 7.042028 20 H 4.511636 5.895139 6.623969 7.699739 6.558826 21 O 3.030163 4.202111 4.937310 5.933306 4.816045 22 H 3.381163 3.860178 3.404538 4.293026 4.943231 23 O 5.006923 4.178855 2.792569 2.453795 4.832244 24 H 6.223096 5.873068 4.621838 4.706086 6.764362 25 H 5.250248 5.212623 4.203316 4.631625 6.210709 26 H 5.248081 5.207492 4.197665 4.625145 6.204389 11 12 13 14 15 11 H 0.000000 12 O 2.669887 0.000000 13 C 2.954788 1.373567 0.000000 14 C 4.203843 2.361399 1.509906 0.000000 15 C 5.100650 3.727723 2.533729 1.524149 0.000000 16 H 6.033021 4.515675 3.471197 2.159022 1.091408 17 H 4.836754 4.063332 2.805439 2.171328 1.090604 18 H 5.477463 4.061743 2.803244 2.171016 1.090555 19 H 4.893545 2.564547 2.113094 1.094258 2.177620 20 H 4.168178 2.563632 2.112656 1.094357 2.178428 21 O 2.846798 2.269097 1.198550 2.422212 2.857321 22 H 4.263618 2.559530 3.579088 4.502236 5.793784 23 O 6.068232 5.984699 6.960870 8.214539 9.403365 24 H 7.290441 6.241389 7.217281 8.173416 9.381642 25 H 6.256791 4.874733 5.984760 6.796973 8.121839 26 H 6.254398 4.906076 5.707033 6.637314 7.748343 16 17 18 19 20 16 H 0.000000 17 H 1.769030 0.000000 18 H 1.769196 1.758871 0.000000 19 H 2.509183 3.085442 2.541676 0.000000 20 H 2.511608 2.541391 3.085836 1.740768 0.000000 21 O 3.931815 2.844518 2.839024 3.102363 3.104033 22 H 6.529295 6.330398 5.789546 4.173939 4.886901 23 O 10.281331 9.709643 9.309826 8.085662 8.534876 24 H 10.104271 9.945193 9.198927 7.722728 8.586777 25 H 8.769812 8.718889 8.088767 6.308978 7.088725 26 H 8.482397 8.345124 7.489881 6.178825 7.179309 21 22 23 24 25 21 O 0.000000 22 H 4.083324 0.000000 23 O 6.996574 3.990932 0.000000 24 H 7.481491 3.714951 2.481758 0.000000 25 H 6.476602 2.415788 3.094878 1.779727 0.000000 26 H 5.938654 2.420799 3.096793 1.779975 1.762598 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -3.196472 -2.251233 0.063115 2 6 0 -3.322907 -0.743646 0.150106 3 6 0 -2.094425 0.099992 -0.023067 4 6 0 -0.837336 -0.458613 -0.269739 5 6 0 0.264099 0.366650 -0.426300 6 6 0 0.146751 1.746278 -0.341946 7 6 0 -1.104430 2.301851 -0.090734 8 6 0 -2.217361 1.489447 0.066868 9 1 0 -3.195764 1.909125 0.259360 10 1 0 -1.204651 3.377989 -0.019699 11 1 0 1.019401 2.373311 -0.465233 12 8 0 1.478225 -0.240859 -0.754874 13 6 0 2.552190 -0.091424 0.088308 14 6 0 3.748633 -0.824120 -0.469810 15 6 0 4.988613 -0.708552 0.408895 16 1 0 5.819652 -1.256192 -0.039030 17 1 0 5.289862 0.332489 0.530956 18 1 0 4.805687 -1.115645 1.403945 19 1 0 3.455040 -1.868449 -0.613270 20 1 0 3.930963 -0.433080 -1.475524 21 8 0 2.512306 0.532004 1.111181 22 1 0 -0.696604 -1.528010 -0.349221 23 8 0 -4.402188 -0.225363 0.357384 24 1 0 -4.178714 -2.692951 0.215291 25 1 0 -2.809306 -2.554965 -0.913031 26 1 0 -2.506435 -2.629654 0.821744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5942974 0.3183465 0.2792634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.4501527144 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.67D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385056/Gau-121293.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287488685 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 450 NBasis= 450 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 450 NOA= 51 NOB= 51 NVA= 399 NVB= 399 **** Warning!!: The largest alpha MO coefficient is 0.14858183D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 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=5203604224. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.51D-14 1.23D-09 XBig12= 1.86D+02 8.21D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.51D-14 1.23D-09 XBig12= 6.30D+01 1.52D+00. 78 vectors produced by pass 2 Test12= 2.51D-14 1.23D-09 XBig12= 8.22D-01 8.86D-02. 78 vectors produced by pass 3 Test12= 2.51D-14 1.23D-09 XBig12= 4.13D-03 5.36D-03. 78 vectors produced by pass 4 Test12= 2.51D-14 1.23D-09 XBig12= 1.34D-05 2.82D-04. 72 vectors produced by pass 5 Test12= 2.51D-14 1.23D-09 XBig12= 2.54D-08 1.12D-05. 28 vectors produced by pass 6 Test12= 2.51D-14 1.23D-09 XBig12= 3.36D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 2.51D-14 1.23D-09 XBig12= 4.16D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 493 with 81 vectors. Isotropic polarizability for W= 0.000000 141.30 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18944 -19.12992 -19.11740 -10.31850 -10.26982 Alpha occ. eigenvalues -- -10.25320 -10.19942 -10.19887 -10.19802 -10.19675 Alpha occ. eigenvalues -- -10.19285 -10.18827 -10.17996 -10.17377 -1.12816 Alpha occ. eigenvalues -- -1.05201 -1.04739 -0.88262 -0.80857 -0.78991 Alpha occ. eigenvalues -- -0.76984 -0.74530 -0.69025 -0.65437 -0.62937 Alpha occ. eigenvalues -- -0.60071 -0.53695 -0.52648 -0.51798 -0.50979 Alpha occ. eigenvalues -- -0.49477 -0.48229 -0.47409 -0.45692 -0.45587 Alpha occ. eigenvalues -- -0.43974 -0.43523 -0.41876 -0.40793 -0.39859 Alpha occ. eigenvalues -- -0.39193 -0.38554 -0.38301 -0.37436 -0.36602 Alpha occ. eigenvalues -- -0.36391 -0.33788 -0.30052 -0.27776 -0.26543 Alpha occ. eigenvalues -- -0.26335 Alpha virt. eigenvalues -- -0.07332 -0.03271 -0.01126 -0.00823 0.00439 Alpha virt. eigenvalues -- 0.01161 0.01844 0.02519 0.03161 0.03360 Alpha virt. eigenvalues -- 0.03614 0.04388 0.05004 0.05401 0.06042 Alpha virt. eigenvalues -- 0.06311 0.06819 0.07502 0.07895 0.08152 Alpha virt. eigenvalues -- 0.08655 0.09475 0.09808 0.10036 0.10787 Alpha virt. eigenvalues -- 0.11230 0.11969 0.12850 0.13022 0.13362 Alpha virt. eigenvalues -- 0.13617 0.13914 0.15166 0.15423 0.15502 Alpha virt. eigenvalues -- 0.15956 0.16759 0.17161 0.17489 0.17561 Alpha virt. eigenvalues -- 0.18203 0.19141 0.19515 0.20051 0.20258 Alpha virt. eigenvalues -- 0.20654 0.21193 0.21487 0.21767 0.21922 Alpha virt. eigenvalues -- 0.22804 0.23351 0.23613 0.23725 0.23928 Alpha virt. eigenvalues -- 0.24358 0.25126 0.25913 0.26382 0.26596 Alpha virt. eigenvalues -- 0.26847 0.27660 0.28197 0.28807 0.29072 Alpha virt. eigenvalues -- 0.29591 0.30212 0.30436 0.31004 0.31407 Alpha virt. eigenvalues -- 0.31870 0.32188 0.33087 0.33401 0.34806 Alpha virt. eigenvalues -- 0.35676 0.36631 0.37248 0.37706 0.38032 Alpha virt. eigenvalues -- 0.39681 0.41051 0.41358 0.41745 0.43116 Alpha virt. eigenvalues -- 0.44116 0.46242 0.46983 0.47607 0.48714 Alpha virt. eigenvalues -- 0.49227 0.49730 0.50297 0.51849 0.52359 Alpha virt. eigenvalues -- 0.52514 0.53070 0.53994 0.54292 0.54851 Alpha virt. eigenvalues -- 0.55259 0.57845 0.58484 0.58996 0.59293 Alpha virt. eigenvalues -- 0.60236 0.60607 0.61097 0.61607 0.62162 Alpha virt. eigenvalues -- 0.62551 0.63273 0.64165 0.65338 0.66211 Alpha virt. eigenvalues -- 0.66432 0.67409 0.67693 0.68102 0.68858 Alpha virt. eigenvalues -- 0.69087 0.69603 0.70259 0.70903 0.71904 Alpha virt. eigenvalues -- 0.72532 0.73404 0.73772 0.75483 0.76138 Alpha virt. eigenvalues -- 0.76778 0.78319 0.79272 0.80731 0.81004 Alpha virt. eigenvalues -- 0.81502 0.82012 0.83311 0.83647 0.84650 Alpha virt. eigenvalues -- 0.85314 0.86007 0.86907 0.88075 0.90111 Alpha virt. eigenvalues -- 0.90632 0.92818 0.93390 0.94299 0.96664 Alpha virt. eigenvalues -- 0.98633 0.99631 1.01297 1.03164 1.04138 Alpha virt. eigenvalues -- 1.05335 1.05788 1.07167 1.08818 1.10227 Alpha virt. eigenvalues -- 1.10699 1.11712 1.11900 1.13402 1.13768 Alpha virt. eigenvalues -- 1.14408 1.15898 1.16754 1.17333 1.17379 Alpha virt. eigenvalues -- 1.19191 1.19345 1.20751 1.21559 1.22101 Alpha virt. eigenvalues -- 1.22747 1.23182 1.25939 1.26651 1.28604 Alpha virt. eigenvalues -- 1.29679 1.30386 1.31873 1.32752 1.33408 Alpha virt. eigenvalues -- 1.33509 1.34546 1.35962 1.36104 1.37411 Alpha virt. eigenvalues -- 1.37887 1.41459 1.44358 1.45695 1.45926 Alpha virt. eigenvalues -- 1.47529 1.49729 1.51825 1.52512 1.56241 Alpha virt. eigenvalues -- 1.57876 1.60305 1.62427 1.63449 1.64762 Alpha virt. eigenvalues -- 1.66571 1.67731 1.69433 1.70137 1.71346 Alpha virt. eigenvalues -- 1.72278 1.72558 1.75787 1.76847 1.77612 Alpha virt. eigenvalues -- 1.79371 1.80898 1.81429 1.83024 1.87459 Alpha virt. eigenvalues -- 1.90537 1.91683 1.93493 1.94944 1.96933 Alpha virt. eigenvalues -- 1.99338 2.00446 2.02014 2.04905 2.07417 Alpha virt. eigenvalues -- 2.09118 2.15036 2.15537 2.17505 2.20298 Alpha virt. eigenvalues -- 2.22055 2.23881 2.25338 2.27556 2.29100 Alpha virt. eigenvalues -- 2.30118 2.32023 2.33973 2.34400 2.36546 Alpha virt. eigenvalues -- 2.37603 2.40362 2.42249 2.42711 2.43246 Alpha virt. eigenvalues -- 2.49071 2.50711 2.54769 2.57890 2.60274 Alpha virt. eigenvalues -- 2.61885 2.62747 2.63598 2.64258 2.64892 Alpha virt. eigenvalues -- 2.66231 2.67841 2.68483 2.74128 2.74584 Alpha virt. eigenvalues -- 2.76909 2.77615 2.79234 2.80448 2.81146 Alpha virt. eigenvalues -- 2.84236 2.84981 2.86409 2.86636 2.88395 Alpha virt. eigenvalues -- 2.90437 2.94013 2.96801 2.98625 2.99337 Alpha virt. eigenvalues -- 3.05098 3.09145 3.09295 3.11323 3.11667 Alpha virt. eigenvalues -- 3.16312 3.18637 3.20240 3.21021 3.22308 Alpha virt. eigenvalues -- 3.24902 3.26348 3.27374 3.28067 3.28901 Alpha virt. eigenvalues -- 3.29481 3.31142 3.33002 3.34484 3.35575 Alpha virt. eigenvalues -- 3.35780 3.36891 3.37222 3.40297 3.40922 Alpha virt. eigenvalues -- 3.42441 3.43875 3.44155 3.46136 3.46702 Alpha virt. eigenvalues -- 3.46742 3.48780 3.50767 3.51518 3.53637 Alpha virt. eigenvalues -- 3.54995 3.55149 3.56142 3.57504 3.59225 Alpha virt. eigenvalues -- 3.59858 3.60746 3.61308 3.63238 3.64569 Alpha virt. eigenvalues -- 3.66474 3.67458 3.68858 3.69493 3.69848 Alpha virt. eigenvalues -- 3.73663 3.76195 3.78551 3.79175 3.79919 Alpha virt. eigenvalues -- 3.82235 3.86921 3.89611 3.91932 3.94137 Alpha virt. eigenvalues -- 3.96881 3.99570 4.01728 4.05346 4.10360 Alpha virt. eigenvalues -- 4.15919 4.19070 4.20075 4.20819 4.22500 Alpha virt. eigenvalues -- 4.23597 4.29836 4.35833 4.37361 4.48320 Alpha virt. eigenvalues -- 4.52481 4.57519 4.65741 4.79769 4.90257 Alpha virt. eigenvalues -- 5.07803 5.08403 5.15422 5.27918 5.33219 Alpha virt. eigenvalues -- 5.40051 5.48617 5.85851 6.05043 6.11307 Alpha virt. eigenvalues -- 6.78996 6.81373 6.86745 6.87408 6.98128 Alpha virt. eigenvalues -- 7.00462 7.04091 7.05072 7.17609 7.22068 Alpha virt. eigenvalues -- 7.25024 7.26071 7.29577 7.41556 7.51247 Alpha virt. eigenvalues -- 23.67153 23.90799 23.93371 24.00545 24.01937 Alpha virt. eigenvalues -- 24.03923 24.08605 24.10972 24.15401 24.19372 Alpha virt. eigenvalues -- 24.20085 50.00697 50.02121 50.05012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.604746 -0.264914 0.134882 -0.236211 0.147400 0.010299 2 C -0.264914 6.557346 -1.383191 1.328679 -0.461780 0.114343 3 C 0.134882 -1.383191 7.768218 -1.120665 0.321345 -0.628476 4 C -0.236211 1.328679 -1.120665 16.102691 -3.510060 -2.685717 5 C 0.147400 -0.461780 0.321345 -3.510060 10.273397 -0.912987 6 C 0.010299 0.114343 -0.628476 -2.685717 -0.912987 8.854583 7 C -0.008418 -0.014689 0.135162 -0.364395 0.302069 -0.405272 8 C -0.069173 -0.497006 0.209294 -2.235051 -0.416832 0.811632 9 H 0.003773 0.001542 -0.073598 0.012727 -0.000488 0.030782 10 H 0.000071 0.001703 0.018536 -0.023828 0.017719 -0.062557 11 H 0.000195 0.000591 -0.001176 0.034825 -0.140142 0.492417 12 O -0.001561 0.028055 0.024517 -0.556197 0.603303 -0.022000 13 C 0.004461 -0.032270 -0.089941 -0.496068 0.011167 0.352905 14 C 0.000022 -0.002397 -0.010464 0.117546 -0.065354 -0.094285 15 C 0.000103 -0.001011 -0.007534 -0.027194 -0.026808 0.007373 16 H -0.000001 0.000006 0.000103 0.000127 0.001649 -0.000411 17 H 0.000000 -0.000004 0.000038 0.003260 0.002192 -0.004645 18 H 0.000002 0.000000 -0.000118 -0.001960 -0.001457 0.003180 19 H 0.000030 -0.000046 0.002785 0.024570 -0.015046 -0.010027 20 H -0.000002 0.000039 -0.000743 -0.003197 -0.002125 0.009260 21 O -0.000113 -0.003279 -0.018194 -0.085540 0.032136 0.038493 22 H -0.016200 0.021798 -0.108306 0.338910 0.038680 0.033747 23 O -0.015622 0.277000 -0.094226 -0.193253 0.026582 -0.012304 24 H 0.437053 -0.044041 -0.003893 -0.008200 -0.002519 -0.000357 25 H 0.381203 -0.012692 -0.026002 -0.000494 0.019536 -0.001025 26 H 0.387478 -0.026515 -0.018742 0.008503 0.007173 0.002455 7 8 9 10 11 12 1 C -0.008418 -0.069173 0.003773 0.000071 0.000195 -0.001561 2 C -0.014689 -0.497006 0.001542 0.001703 0.000591 0.028055 3 C 0.135162 0.209294 -0.073598 0.018536 -0.001176 0.024517 4 C -0.364395 -2.235051 0.012727 -0.023828 0.034825 -0.556197 5 C 0.302069 -0.416832 -0.000488 0.017719 -0.140142 0.603303 6 C -0.405272 0.811632 0.030782 -0.062557 0.492417 -0.022000 7 C 6.594153 -0.268926 -0.075255 0.435885 -0.066885 -0.045335 8 C -0.268926 7.931485 0.440128 -0.051292 0.031867 -0.049656 9 H -0.075255 0.440128 0.529131 -0.005298 -0.000333 0.000259 10 H 0.435885 -0.051292 -0.005298 0.580952 -0.005680 -0.000603 11 H -0.066885 0.031867 -0.000333 -0.005680 0.564045 -0.001819 12 O -0.045335 -0.049656 0.000259 -0.000603 -0.001819 8.369262 13 C -0.016454 0.058579 -0.000009 0.000127 0.001013 0.268239 14 C -0.003319 -0.006642 0.000026 -0.000116 -0.002928 -0.157459 15 C 0.005059 0.001224 -0.000000 0.000002 -0.000479 -0.000221 16 H -0.000104 -0.000008 0.000000 -0.000000 -0.000001 -0.000530 17 H -0.000520 -0.000001 -0.000000 -0.000000 0.000018 -0.000014 18 H 0.000479 0.000019 -0.000000 0.000000 0.000001 0.000186 19 H -0.001114 0.000439 -0.000000 -0.000000 0.000026 0.005651 20 H 0.000533 0.000090 -0.000000 0.000000 -0.000016 0.003831 21 O 0.002261 0.001541 0.000014 -0.000007 -0.006960 -0.088756 22 H -0.003697 0.025364 -0.000389 0.000125 -0.000339 0.001746 23 O 0.048359 0.129510 0.007536 0.000205 0.000010 0.000016 24 H 0.001706 -0.000367 -0.000020 -0.000000 -0.000000 0.000007 25 H 0.000887 0.004567 0.000005 -0.000001 0.000000 -0.000036 26 H -0.001097 0.006014 0.000002 -0.000001 0.000000 0.000016 13 14 15 16 17 18 1 C 0.004461 0.000022 0.000103 -0.000001 0.000000 0.000002 2 C -0.032270 -0.002397 -0.001011 0.000006 -0.000004 0.000000 3 C -0.089941 -0.010464 -0.007534 0.000103 0.000038 -0.000118 4 C -0.496068 0.117546 -0.027194 0.000127 0.003260 -0.001960 5 C 0.011167 -0.065354 -0.026808 0.001649 0.002192 -0.001457 6 C 0.352905 -0.094285 0.007373 -0.000411 -0.004645 0.003180 7 C -0.016454 -0.003319 0.005059 -0.000104 -0.000520 0.000479 8 C 0.058579 -0.006642 0.001224 -0.000008 -0.000001 0.000019 9 H -0.000009 0.000026 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000127 -0.000116 0.000002 -0.000000 -0.000000 0.000000 11 H 0.001013 -0.002928 -0.000479 -0.000001 0.000018 0.000001 12 O 0.268239 -0.157459 -0.000221 -0.000530 -0.000014 0.000186 13 C 5.159110 0.126596 0.013582 0.019782 -0.003570 -0.003045 14 C 0.126596 5.167298 0.233217 -0.040423 -0.050227 -0.052631 15 C 0.013582 0.233217 5.130770 0.393892 0.430628 0.431584 16 H 0.019782 -0.040423 0.393892 0.573514 -0.029288 -0.028814 17 H -0.003570 -0.050227 0.430628 -0.029288 0.549077 -0.027722 18 H -0.003045 -0.052631 0.431584 -0.028814 -0.027722 0.545780 19 H -0.045417 0.428659 -0.039297 -0.004908 0.006838 -0.005355 20 H -0.028902 0.410482 -0.037179 -0.004734 -0.005603 0.006749 21 O 0.438018 0.041964 -0.026511 0.001073 -0.002121 -0.001107 22 H 0.004975 -0.001089 0.000278 -0.000001 -0.000000 0.000003 23 O 0.000232 0.000019 -0.000001 0.000000 0.000000 -0.000000 24 H -0.000036 -0.000004 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000168 0.000022 -0.000004 0.000000 0.000000 -0.000000 26 H 0.000329 -0.000094 0.000003 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000030 -0.000002 -0.000113 -0.016200 -0.015622 0.437053 2 C -0.000046 0.000039 -0.003279 0.021798 0.277000 -0.044041 3 C 0.002785 -0.000743 -0.018194 -0.108306 -0.094226 -0.003893 4 C 0.024570 -0.003197 -0.085540 0.338910 -0.193253 -0.008200 5 C -0.015046 -0.002125 0.032136 0.038680 0.026582 -0.002519 6 C -0.010027 0.009260 0.038493 0.033747 -0.012304 -0.000357 7 C -0.001114 0.000533 0.002261 -0.003697 0.048359 0.001706 8 C 0.000439 0.000090 0.001541 0.025364 0.129510 -0.000367 9 H -0.000000 -0.000000 0.000014 -0.000389 0.007536 -0.000020 10 H -0.000000 0.000000 -0.000007 0.000125 0.000205 -0.000000 11 H 0.000026 -0.000016 -0.006960 -0.000339 0.000010 -0.000000 12 O 0.005651 0.003831 -0.088756 0.001746 0.000016 0.000007 13 C -0.045417 -0.028902 0.438018 0.004975 0.000232 -0.000036 14 C 0.428659 0.410482 0.041964 -0.001089 0.000019 -0.000004 15 C -0.039297 -0.037179 -0.026511 0.000278 -0.000001 0.000000 16 H -0.004908 -0.004734 0.001073 -0.000001 0.000000 -0.000000 17 H 0.006838 -0.005603 -0.002121 -0.000000 0.000000 -0.000000 18 H -0.005355 0.006749 -0.001107 0.000003 -0.000000 0.000000 19 H 0.560504 -0.034716 -0.002178 -0.000013 0.000000 0.000000 20 H -0.034716 0.558722 -0.001607 0.000026 -0.000000 0.000000 21 O -0.002178 -0.001607 8.069502 -0.000459 -0.000010 0.000000 22 H -0.000013 0.000026 -0.000459 0.563503 0.000463 0.000050 23 O 0.000000 -0.000000 -0.000010 0.000463 8.273685 0.004362 24 H 0.000000 0.000000 0.000000 0.000050 0.004362 0.506652 25 H 0.000000 -0.000000 -0.000004 -0.000882 0.002549 -0.021404 26 H 0.000000 0.000000 0.000019 -0.001118 0.002360 -0.021161 25 26 1 C 0.381203 0.387478 2 C -0.012692 -0.026515 3 C -0.026002 -0.018742 4 C -0.000494 0.008503 5 C 0.019536 0.007173 6 C -0.001025 0.002455 7 C 0.000887 -0.001097 8 C 0.004567 0.006014 9 H 0.000005 0.000002 10 H -0.000001 -0.000001 11 H 0.000000 0.000000 12 O -0.000036 0.000016 13 C -0.000168 0.000329 14 C 0.000022 -0.000094 15 C -0.000004 0.000003 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 H -0.000000 -0.000000 19 H 0.000000 0.000000 20 H -0.000000 0.000000 21 O -0.000004 0.000019 22 H -0.000882 -0.001118 23 O 0.002549 0.002360 24 H -0.021404 -0.021161 25 H 0.544592 -0.033132 26 H -0.033132 0.545024 Mulliken charges: 1 1 C -0.499506 2 C 0.412729 3 C 0.970389 4 C -0.423811 5 C -0.248750 6 C 0.078596 7 C -0.251072 8 C -0.056800 9 H 0.129468 10 H 0.094055 11 H 0.101749 12 O -0.380903 13 C 0.256764 14 C -0.038421 15 C -0.481475 16 H 0.119076 17 H 0.131663 18 H 0.134227 19 H 0.128617 20 H 0.129088 21 O -0.388176 22 H 0.102822 23 O -0.457470 24 H 0.152172 25 H 0.142482 26 H 0.142484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062368 2 C 0.412729 3 C 0.970389 4 C -0.320989 5 C -0.248750 6 C 0.180346 7 C -0.157016 8 C 0.072668 12 O -0.380903 13 C 0.256764 14 C 0.219284 15 C -0.096509 21 O -0.388176 23 O -0.457470 APT charges: 1 1 C -0.118999 2 C 1.020283 3 C -0.258995 4 C -0.074410 5 C 0.490765 6 C -0.056203 7 C -0.023830 8 C -0.043741 9 H 0.084956 10 H 0.031740 11 H 0.060293 12 O -1.046690 13 C 1.250128 14 C -0.012214 15 C 0.067031 16 H -0.020887 17 H -0.000673 18 H -0.000426 19 H -0.001187 20 H -0.004680 21 O -0.697137 22 H 0.070492 23 O -0.770251 24 H 0.019339 25 H 0.018003 26 H 0.017294 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064364 2 C 1.020283 3 C -0.258995 4 C -0.003918 5 C 0.490765 6 C 0.004090 7 C 0.007910 8 C 0.041215 12 O -1.046690 13 C 1.250128 14 C -0.018081 15 C 0.045045 21 O -0.697137 23 O -0.770251 Electronic spatial extent (au): = 3884.2201 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1878 Y= -1.4954 Z= -1.8877 Tot= 3.9952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.3915 YY= -72.2929 ZZ= -87.1893 XY= -0.6106 XZ= -3.0659 YZ= -1.6868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4336 YY= 11.6650 ZZ= -3.2314 XY= -0.6106 XZ= -3.0659 YZ= -1.6868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 139.1309 YYY= 6.6024 ZZZ= 0.8617 XYY= -10.5712 XXY= -20.0855 XXZ= -24.4551 XZZ= -2.1807 YZZ= -6.7591 YYZ= 0.3081 XYZ= -5.9406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4498.7408 YYYY= -799.1608 ZZZZ= -213.9007 XXXY= -17.7961 XXXZ= 0.2785 YYYX= 8.7448 YYYZ= 3.1754 ZZZX= -9.3121 ZZZY= 0.6591 XXYY= -764.4949 XXZZ= -738.8275 YYZZ= -186.0486 XXYZ= -2.8170 YYXZ= -8.6525 ZZXY= 3.5030 N-N= 8.364501527144D+02 E-N=-3.195048966869D+03 KE= 6.496911954695D+02 Exact polarizability: 188.068 2.326 142.069 -5.945 3.414 93.768 Approx polarizability: 254.667 1.610 223.626 -14.590 11.068 154.076 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 --- 0.0002 0.0006 0.0009 1.4397 2.4807 5.0613 Low frequencies --- 17.3659 41.6052 43.8416 Diagonal vibrational polarizability: 39.2812307 120.5821890 103.8488635 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 -- 17.3461 41.6050 43.8410 Red. masses -- 4.1909 3.6400 4.3695 Frc consts -- 0.0007 0.0037 0.0049 IR Inten -- 1.5376 0.3119 3.6556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.09 0.01 -0.02 -0.05 -0.05 0.01 -0.29 2 6 -0.06 0.02 -0.06 0.00 -0.03 0.00 0.02 0.00 0.05 3 6 -0.03 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 4 6 -0.04 -0.04 0.04 -0.00 -0.00 0.01 0.00 -0.01 -0.03 5 6 -0.01 -0.07 0.10 -0.01 0.01 0.02 0.00 -0.01 -0.05 6 6 0.03 -0.07 0.11 -0.02 0.01 0.02 0.00 -0.01 -0.08 7 6 0.03 -0.04 0.08 -0.03 -0.01 0.01 0.01 -0.00 -0.07 8 6 0.00 -0.01 0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.02 9 1 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.02 0.00 0.00 10 1 0.06 -0.04 0.09 -0.03 -0.01 0.02 0.01 -0.00 -0.10 11 1 0.04 -0.09 0.15 -0.03 0.02 0.02 0.00 -0.01 -0.11 12 8 -0.03 -0.12 0.13 -0.01 -0.00 0.03 0.01 -0.02 -0.02 13 6 0.04 0.02 0.01 0.04 0.10 -0.05 -0.02 -0.01 0.01 14 6 -0.01 -0.09 0.04 0.01 0.04 -0.03 -0.01 -0.06 0.09 15 6 0.09 0.12 -0.13 -0.08 -0.27 0.13 -0.01 0.06 0.07 16 1 0.04 0.02 -0.09 -0.08 -0.26 0.10 -0.01 -0.00 0.14 17 1 0.10 0.15 -0.41 0.01 -0.32 0.38 -0.01 0.08 -0.09 18 1 0.20 0.36 -0.01 -0.23 -0.46 0.02 -0.00 0.21 0.13 19 1 -0.02 -0.13 0.32 -0.10 0.10 -0.27 -0.01 -0.09 0.24 20 1 -0.13 -0.32 -0.07 0.17 0.21 0.06 -0.03 -0.20 0.04 21 8 0.14 0.21 -0.10 0.10 0.24 -0.13 -0.04 0.04 -0.02 22 1 -0.06 -0.05 0.03 0.01 0.00 0.01 0.00 -0.01 -0.02 23 8 -0.06 0.04 -0.09 0.00 -0.04 0.03 0.07 -0.01 0.35 24 1 -0.12 0.04 -0.14 0.01 -0.03 -0.06 -0.05 0.02 -0.30 25 1 -0.07 0.03 -0.08 0.01 0.01 -0.06 -0.13 0.21 -0.38 26 1 -0.14 -0.02 -0.07 0.01 -0.04 -0.06 -0.01 -0.17 -0.42 4 5 6 A A A Frequencies -- 60.6827 93.3803 148.9093 Red. masses -- 2.5625 4.4468 2.2876 Frc consts -- 0.0056 0.0228 0.0299 IR Inten -- 1.5782 3.3020 0.2322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.04 -0.05 0.01 0.09 -0.01 0.00 -0.08 2 6 -0.05 0.03 0.01 -0.00 0.02 0.01 0.01 0.00 0.02 3 6 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.04 -0.01 0.17 4 6 -0.02 -0.05 0.04 -0.01 -0.05 -0.16 0.03 -0.01 0.17 5 6 -0.00 -0.08 0.04 0.00 -0.07 -0.13 0.00 -0.00 0.01 6 6 0.03 -0.08 -0.01 0.06 -0.07 0.02 -0.01 0.00 -0.12 7 6 0.04 -0.04 -0.05 0.10 -0.05 0.17 0.00 0.00 -0.03 8 6 0.02 -0.01 -0.04 0.09 -0.03 0.17 0.03 -0.00 0.12 9 1 0.02 0.02 -0.07 0.12 -0.02 0.30 0.03 -0.00 0.13 10 1 0.06 -0.03 -0.09 0.15 -0.06 0.32 -0.01 0.01 -0.10 11 1 0.04 -0.10 -0.02 0.08 -0.09 0.05 -0.04 0.01 -0.28 12 8 -0.00 -0.10 0.06 0.01 -0.07 -0.14 -0.00 0.01 -0.05 13 6 0.02 -0.00 0.01 -0.04 0.00 -0.10 -0.01 -0.01 -0.04 14 6 0.09 0.20 -0.09 0.04 0.02 0.05 -0.00 -0.01 -0.01 15 6 0.04 0.06 0.01 -0.07 0.13 0.19 -0.03 0.02 0.02 16 1 0.11 0.27 -0.11 0.01 0.15 0.31 -0.01 -0.00 0.07 17 1 -0.07 0.06 0.33 -0.14 0.15 0.17 -0.03 0.02 -0.00 18 1 0.02 -0.25 -0.12 -0.17 0.17 0.18 -0.06 0.05 0.03 19 1 0.17 0.22 -0.39 0.10 0.00 0.06 0.01 -0.01 0.01 20 1 0.13 0.47 0.02 0.13 -0.01 0.05 0.02 -0.02 -0.01 21 8 -0.00 -0.04 0.03 -0.12 0.06 -0.13 -0.03 -0.01 -0.03 22 1 -0.05 -0.06 0.08 -0.06 -0.05 -0.27 0.05 -0.01 0.23 23 8 -0.02 0.07 0.04 0.01 0.07 -0.03 -0.01 0.01 -0.09 24 1 -0.13 0.07 -0.06 -0.05 0.05 0.18 -0.09 0.02 -0.56 25 1 -0.12 0.04 -0.05 -0.12 -0.06 0.08 0.44 0.06 0.08 26 1 -0.14 -0.03 -0.05 -0.01 0.04 0.07 -0.37 -0.07 0.21 7 8 9 A A A Frequencies -- 153.3878 183.4166 208.3940 Red. masses -- 1.3388 3.1034 1.3064 Frc consts -- 0.0186 0.0615 0.0334 IR Inten -- 0.0075 4.8201 1.9081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 0.24 0.03 -0.04 0.05 0.01 -0.01 2 6 -0.01 0.00 -0.02 0.04 0.02 -0.01 -0.00 0.01 -0.00 3 6 -0.02 0.00 -0.09 -0.03 0.10 0.01 -0.02 0.03 -0.00 4 6 -0.02 0.00 -0.08 -0.06 0.05 0.02 -0.02 0.01 0.03 5 6 -0.00 0.00 -0.01 -0.02 -0.02 0.02 -0.01 -0.02 0.03 6 6 0.01 -0.00 0.05 0.05 -0.01 0.01 0.02 -0.02 0.03 7 6 0.00 -0.00 0.02 0.07 0.05 -0.00 0.02 0.01 -0.00 8 6 -0.01 0.00 -0.05 0.02 0.11 -0.00 -0.00 0.03 -0.03 9 1 -0.01 0.00 -0.05 0.04 0.17 -0.01 0.00 0.05 -0.06 10 1 0.01 -0.00 0.06 0.13 0.05 -0.01 0.04 0.01 -0.01 11 1 0.02 -0.00 0.12 0.08 -0.05 0.03 0.03 -0.03 0.05 12 8 0.00 -0.00 0.01 -0.08 -0.15 0.05 -0.02 -0.04 0.01 13 6 0.00 0.00 0.01 -0.06 -0.07 -0.00 -0.00 -0.00 -0.03 14 6 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.02 0.06 -0.06 15 6 0.01 -0.00 -0.01 -0.06 0.05 -0.00 -0.03 0.00 0.03 16 1 0.00 0.00 -0.02 0.08 0.39 -0.16 -0.16 -0.45 0.34 17 1 0.01 -0.00 0.00 -0.33 0.10 0.27 0.31 -0.05 -0.35 18 1 0.01 -0.01 -0.01 0.07 -0.26 -0.11 -0.28 0.46 0.17 19 1 -0.00 0.00 -0.00 0.01 -0.04 -0.03 0.03 0.07 -0.14 20 1 -0.00 0.01 0.00 -0.07 0.00 0.00 0.07 0.13 -0.02 21 8 0.01 0.00 0.01 -0.04 0.02 -0.05 -0.01 -0.03 -0.01 22 1 -0.02 0.01 -0.11 -0.11 0.05 0.03 -0.04 0.00 0.04 23 8 0.01 -0.00 0.07 -0.02 -0.11 0.00 -0.01 -0.03 0.01 24 1 -0.08 0.02 -0.45 0.30 -0.11 -0.05 0.07 -0.03 -0.01 25 1 0.53 -0.07 0.27 0.28 0.10 -0.04 0.06 0.03 -0.01 26 1 -0.42 0.04 0.44 0.28 0.11 -0.04 0.07 0.03 -0.01 10 11 12 A A A Frequencies -- 229.3447 270.5439 325.2886 Red. masses -- 3.6754 5.6168 4.6148 Frc consts -- 0.1139 0.2422 0.2877 IR Inten -- 2.0595 1.6569 13.7824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.01 0.02 0.01 0.01 0.04 -0.01 2 6 -0.02 -0.00 0.01 -0.10 0.01 0.00 -0.10 0.02 0.03 3 6 -0.01 -0.00 0.00 -0.11 0.07 -0.00 -0.07 0.05 0.04 4 6 0.03 0.02 0.12 -0.12 0.08 -0.17 -0.04 0.02 0.09 5 6 0.02 0.04 0.10 -0.04 0.02 -0.10 0.01 -0.03 -0.01 6 6 -0.02 0.04 0.15 -0.10 0.03 -0.21 0.00 -0.03 0.08 7 6 -0.06 0.02 -0.00 -0.07 0.03 -0.02 0.01 0.00 0.03 8 6 -0.07 -0.00 -0.14 -0.07 0.06 0.20 -0.06 0.06 -0.07 9 1 -0.11 -0.02 -0.30 -0.02 0.08 0.43 -0.06 0.11 -0.19 10 1 -0.09 0.02 -0.04 -0.04 0.04 0.00 0.06 0.01 0.03 11 1 -0.02 0.06 0.23 -0.13 0.06 -0.32 0.01 -0.03 0.13 12 8 -0.00 0.06 -0.08 0.02 -0.03 0.07 0.06 0.04 -0.17 13 6 0.05 -0.08 -0.14 0.12 -0.06 0.01 0.03 0.02 -0.05 14 6 0.07 -0.10 -0.06 0.16 -0.04 0.00 0.16 0.00 0.12 15 6 -0.08 0.11 0.14 0.11 0.03 0.10 0.29 -0.09 0.02 16 1 0.13 0.34 0.26 0.15 0.02 0.19 0.17 -0.12 -0.18 17 1 -0.37 0.18 0.26 0.08 0.04 0.07 0.40 -0.13 0.04 18 1 -0.17 0.02 0.09 0.04 0.08 0.11 0.44 -0.18 0.01 19 1 0.15 -0.14 0.02 0.23 -0.05 -0.03 0.15 -0.00 0.17 20 1 0.17 -0.18 -0.07 0.21 -0.01 0.02 0.19 -0.09 0.09 21 8 0.14 -0.11 -0.12 0.26 -0.09 0.03 -0.18 0.02 -0.07 22 1 0.05 0.02 0.15 -0.17 0.08 -0.25 -0.09 0.01 0.15 23 8 -0.01 0.01 0.02 -0.15 -0.09 0.01 -0.15 -0.08 0.02 24 1 -0.05 0.01 0.02 0.04 -0.06 -0.00 0.05 -0.05 -0.03 25 1 -0.06 -0.01 -0.00 0.04 0.04 0.01 0.04 0.10 -0.01 26 1 -0.03 -0.02 -0.01 0.03 0.08 0.02 0.04 0.06 -0.02 13 14 15 A A A Frequencies -- 366.6453 387.5498 435.3577 Red. masses -- 4.4689 5.2893 3.1593 Frc consts -- 0.3540 0.4681 0.3528 IR Inten -- 0.8851 0.4607 0.3531 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.16 -0.03 0.10 0.11 -0.01 0.00 -0.00 0.01 2 6 0.05 0.10 -0.01 -0.13 0.06 0.03 -0.02 0.01 -0.15 3 6 0.02 -0.05 -0.01 -0.04 -0.03 0.01 -0.03 0.01 -0.19 4 6 -0.01 -0.10 -0.01 -0.04 -0.15 0.02 0.03 -0.00 0.19 5 6 -0.05 -0.07 0.01 -0.02 -0.15 -0.02 -0.01 0.01 -0.04 6 6 -0.18 -0.08 0.02 0.05 -0.17 -0.01 -0.04 0.01 -0.18 7 6 -0.19 -0.08 0.02 0.13 -0.08 -0.01 0.03 -0.01 0.23 8 6 -0.13 -0.10 0.03 0.08 -0.02 -0.04 -0.02 0.00 -0.05 9 1 -0.17 -0.22 0.04 0.11 0.06 -0.08 -0.01 -0.00 -0.04 10 1 -0.19 -0.08 0.01 0.20 -0.07 -0.02 0.08 -0.02 0.54 11 1 -0.22 -0.03 0.02 0.12 -0.27 -0.06 -0.07 0.02 -0.36 12 8 -0.01 -0.02 -0.00 0.10 0.22 -0.08 -0.00 -0.01 0.00 13 6 0.01 -0.02 -0.01 0.05 0.14 0.02 0.00 -0.00 0.01 14 6 0.04 -0.01 0.02 -0.10 0.01 -0.02 -0.00 -0.00 -0.00 15 6 0.06 -0.01 0.02 -0.14 0.02 -0.02 -0.00 0.00 0.00 16 1 0.05 -0.02 -0.00 -0.09 0.09 0.00 0.00 0.00 0.00 17 1 0.08 -0.02 0.01 -0.21 0.03 0.04 -0.00 0.00 -0.00 18 1 0.08 -0.02 0.02 -0.17 -0.02 -0.04 -0.00 0.00 0.00 19 1 0.06 -0.01 0.01 -0.24 0.02 0.15 0.00 0.00 -0.01 20 1 0.06 -0.01 0.02 -0.11 -0.15 -0.08 -0.00 0.01 0.00 21 8 -0.00 -0.01 -0.02 0.13 -0.00 0.11 0.01 -0.00 0.01 22 1 -0.03 -0.10 -0.03 -0.10 -0.16 0.03 0.09 -0.02 0.52 23 8 0.10 0.23 -0.01 -0.18 -0.03 0.03 0.02 0.00 0.06 24 1 0.33 -0.09 -0.06 0.21 -0.14 -0.04 0.02 -0.00 0.15 25 1 0.32 0.29 -0.04 0.19 0.24 -0.02 -0.02 -0.18 0.06 26 1 0.32 0.30 -0.04 0.19 0.24 -0.03 0.03 0.17 0.07 16 17 18 A A A Frequencies -- 489.0563 503.0034 573.7629 Red. masses -- 4.1640 3.6547 2.3742 Frc consts -- 0.5868 0.5448 0.4605 IR Inten -- 0.7290 5.5432 0.1608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.00 -0.00 -0.00 0.00 0.01 -0.03 0.00 2 6 0.19 -0.01 -0.02 -0.03 0.01 -0.23 -0.01 -0.02 0.06 3 6 -0.03 0.15 0.02 -0.01 0.00 -0.11 -0.01 -0.02 -0.01 4 6 -0.15 -0.05 0.02 -0.00 -0.03 0.01 -0.00 0.03 -0.02 5 6 -0.10 -0.15 -0.01 0.02 -0.02 0.29 -0.00 0.03 -0.01 6 6 -0.10 -0.17 0.01 0.00 -0.01 0.01 0.03 0.04 -0.02 7 6 0.00 0.06 0.01 0.01 0.02 -0.13 0.01 -0.01 0.02 8 6 -0.08 0.19 0.00 0.06 -0.01 0.17 0.01 -0.02 -0.02 9 1 -0.07 0.21 -0.02 0.09 -0.01 0.31 0.02 -0.01 -0.00 10 1 0.21 0.08 -0.02 -0.04 0.03 -0.41 -0.02 -0.02 0.08 11 1 -0.03 -0.28 -0.02 -0.01 -0.04 -0.27 0.02 0.06 0.01 12 8 -0.01 0.07 -0.05 -0.01 0.07 0.01 -0.05 -0.09 0.07 13 6 0.02 0.08 -0.03 0.01 0.04 -0.07 0.07 0.21 -0.14 14 6 0.00 0.02 0.02 0.03 -0.01 -0.02 0.03 0.06 -0.04 15 6 0.02 -0.01 0.02 0.02 -0.01 0.01 0.00 -0.02 0.01 16 1 0.00 -0.01 -0.02 0.03 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 -0.02 0.05 0.01 -0.01 0.04 0.06 -0.05 0.18 18 1 0.03 -0.05 0.00 -0.01 -0.04 -0.01 -0.10 -0.14 -0.06 19 1 -0.07 0.02 0.17 -0.02 -0.02 0.11 -0.23 0.04 0.56 20 1 0.03 -0.14 -0.03 0.07 -0.15 -0.07 0.09 -0.56 -0.26 21 8 0.06 -0.02 0.04 -0.09 -0.02 -0.04 -0.03 -0.09 0.04 22 1 -0.40 -0.08 0.06 -0.05 -0.02 -0.26 0.05 0.03 0.03 23 8 0.19 -0.03 -0.04 0.01 -0.01 0.07 -0.00 0.04 -0.02 24 1 -0.19 0.26 0.03 0.03 0.00 0.23 0.03 -0.09 -0.07 25 1 -0.17 -0.26 0.00 -0.02 -0.34 0.11 0.03 0.10 -0.03 26 1 -0.18 -0.30 0.02 0.04 0.31 0.13 0.03 -0.09 -0.04 19 20 21 A A A Frequencies -- 586.7946 611.8025 628.2323 Red. masses -- 5.3602 4.5036 3.4155 Frc consts -- 1.0874 0.9932 0.7942 IR Inten -- 12.7081 12.8299 4.0555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.19 0.01 -0.04 0.24 0.04 0.02 -0.10 0.03 2 6 0.08 0.09 -0.04 0.13 0.09 0.12 -0.00 -0.04 0.21 3 6 0.05 0.09 0.00 0.12 -0.03 -0.10 -0.07 0.03 -0.15 4 6 0.10 0.08 0.00 0.05 -0.17 -0.06 -0.03 0.03 -0.04 5 6 0.20 -0.06 -0.04 -0.09 -0.00 0.10 0.06 -0.02 0.19 6 6 -0.07 -0.06 0.03 -0.09 0.03 -0.04 -0.01 -0.03 -0.08 7 6 -0.12 -0.08 -0.00 -0.00 0.12 0.05 0.02 -0.02 0.05 8 6 -0.17 0.04 0.05 0.12 -0.05 -0.06 -0.04 0.04 -0.02 9 1 -0.20 -0.04 0.06 0.06 -0.22 0.02 0.02 0.08 0.15 10 1 -0.02 -0.07 -0.04 -0.06 0.11 0.14 0.09 -0.02 0.13 11 1 -0.19 0.12 0.11 -0.03 -0.08 -0.15 -0.04 -0.02 -0.30 12 8 0.22 -0.13 0.01 -0.11 0.04 0.06 0.08 0.08 0.05 13 6 0.14 0.05 0.04 -0.05 -0.00 -0.05 0.05 -0.04 0.03 14 6 0.01 -0.04 -0.10 0.02 0.00 0.00 0.05 -0.09 -0.08 15 6 -0.12 -0.00 -0.06 0.05 -0.00 0.03 -0.02 -0.01 -0.02 16 1 0.01 0.06 0.12 0.02 -0.02 -0.01 0.11 0.06 0.14 17 1 -0.25 0.03 -0.01 0.08 -0.01 0.03 -0.16 0.04 -0.05 18 1 -0.29 0.02 -0.08 0.07 -0.02 0.02 -0.11 0.07 -0.01 19 1 -0.15 -0.02 0.06 0.06 -0.01 0.03 0.07 -0.08 -0.18 20 1 -0.07 -0.14 -0.15 0.07 -0.04 -0.00 0.03 0.05 -0.03 21 8 -0.11 0.03 0.04 -0.00 -0.02 -0.04 -0.11 0.05 -0.02 22 1 -0.04 0.06 0.05 0.12 -0.16 -0.06 -0.08 0.02 -0.07 23 8 -0.04 -0.16 0.01 -0.04 -0.20 -0.04 -0.00 0.07 -0.06 24 1 -0.15 0.43 0.08 -0.19 0.52 -0.10 0.01 -0.18 -0.26 25 1 -0.14 0.01 0.04 -0.15 0.35 -0.05 0.03 0.38 -0.13 26 1 -0.14 0.12 0.05 -0.16 -0.15 -0.05 0.02 -0.46 -0.16 22 23 24 A A A Frequencies -- 682.2939 700.4481 728.5218 Red. masses -- 4.0761 2.0289 5.2334 Frc consts -- 1.1180 0.5865 1.6365 IR Inten -- 0.5356 24.0179 5.0669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.03 -0.00 0.02 -0.01 0.00 -0.16 0.00 2 6 0.05 0.00 0.08 0.00 0.00 -0.04 -0.10 -0.00 0.04 3 6 -0.06 0.02 -0.15 0.02 -0.01 0.17 0.12 0.03 -0.05 4 6 0.01 0.13 0.03 -0.02 0.03 -0.08 0.12 -0.14 -0.02 5 6 0.10 0.01 0.12 0.03 0.00 0.10 0.08 -0.07 0.07 6 6 0.08 -0.02 0.00 0.01 -0.00 -0.07 -0.16 0.02 0.04 7 6 -0.00 -0.18 -0.03 0.03 -0.05 0.14 -0.07 0.32 0.06 8 6 -0.08 -0.04 0.05 -0.04 -0.01 -0.10 0.05 0.11 -0.00 9 1 -0.02 0.03 0.20 -0.10 0.04 -0.55 -0.07 -0.11 -0.09 10 1 -0.01 -0.17 -0.11 -0.02 -0.04 -0.10 -0.03 0.35 -0.13 11 1 -0.05 0.11 -0.21 -0.09 0.04 -0.52 -0.17 -0.01 -0.25 12 8 -0.03 -0.05 -0.14 -0.01 0.00 0.00 0.11 -0.17 -0.11 13 6 -0.07 -0.01 -0.05 -0.00 -0.00 -0.00 0.04 -0.01 -0.00 14 6 -0.13 0.15 0.18 -0.01 0.01 0.01 -0.08 0.10 0.10 15 6 -0.03 0.02 0.02 -0.00 0.00 0.00 -0.07 0.01 -0.02 16 1 -0.28 -0.10 -0.32 -0.02 -0.01 -0.02 -0.21 -0.06 -0.19 17 1 0.23 -0.05 -0.00 0.02 -0.00 0.00 0.08 -0.03 -0.00 18 1 0.23 -0.08 0.02 0.01 -0.01 0.00 0.03 -0.05 -0.03 19 1 -0.09 0.14 0.13 -0.00 0.01 0.01 -0.11 0.10 0.13 20 1 -0.11 0.13 0.17 -0.01 0.01 0.01 -0.12 0.05 0.07 21 8 0.13 -0.06 -0.03 0.00 -0.00 -0.00 0.05 -0.02 -0.00 22 1 -0.01 0.13 -0.05 -0.09 0.06 -0.51 0.05 -0.14 -0.20 23 8 0.02 -0.03 -0.03 0.01 -0.01 0.01 -0.09 0.06 0.01 24 1 -0.06 0.15 -0.11 -0.00 0.03 0.06 0.08 -0.36 -0.06 25 1 -0.05 0.27 -0.05 -0.00 -0.10 0.03 0.07 -0.00 -0.02 26 1 -0.04 -0.19 -0.07 -0.00 0.12 0.04 0.07 -0.12 -0.04 25 26 27 A A A Frequencies -- 807.7275 812.0826 861.2257 Red. masses -- 1.5943 1.4199 2.7529 Frc consts -- 0.6129 0.5517 1.2030 IR Inten -- 12.0169 11.2717 10.2414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.04 -0.01 2 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.02 0.00 3 6 0.03 0.01 0.09 -0.00 -0.00 -0.01 0.06 0.04 -0.00 4 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.06 0.00 -0.11 5 6 0.03 -0.01 0.08 -0.00 0.00 -0.02 0.04 -0.00 -0.06 6 6 -0.03 -0.01 -0.10 0.00 0.00 0.02 -0.02 -0.07 0.01 7 6 -0.01 -0.00 -0.06 0.00 0.00 0.01 0.02 -0.05 0.04 8 6 -0.03 0.02 -0.08 0.00 -0.00 0.01 -0.03 0.04 0.06 9 1 0.05 -0.00 0.34 -0.01 -0.00 -0.06 -0.10 0.05 -0.28 10 1 0.16 -0.04 0.67 -0.02 0.01 -0.11 0.09 -0.01 -0.38 11 1 0.07 -0.04 0.49 -0.02 0.01 -0.07 -0.05 -0.05 -0.03 12 8 0.02 0.02 0.04 -0.01 -0.03 0.01 0.04 0.11 0.19 13 6 0.00 -0.00 -0.05 0.04 0.12 -0.07 -0.02 -0.06 -0.09 14 6 -0.03 0.02 0.05 -0.02 -0.08 0.04 -0.03 0.05 0.06 15 6 -0.02 0.00 0.01 -0.01 -0.04 0.02 -0.04 0.02 0.01 16 1 -0.09 0.00 -0.12 0.07 0.18 -0.10 -0.23 -0.08 -0.22 17 1 0.01 0.00 -0.07 -0.29 0.09 -0.36 0.17 -0.04 0.01 18 1 0.13 0.01 0.03 0.38 0.20 0.18 0.12 -0.08 -0.00 19 1 -0.04 0.03 -0.04 -0.23 0.05 -0.41 0.09 0.01 0.07 20 1 0.06 0.06 0.08 0.33 0.25 0.23 0.03 -0.00 0.05 21 8 -0.01 -0.03 -0.04 -0.01 -0.03 0.02 -0.03 -0.06 -0.13 22 1 -0.02 0.00 -0.15 0.01 -0.00 0.05 0.17 -0.04 0.64 23 8 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.03 0.01 0.01 24 1 0.01 -0.03 0.04 -0.00 -0.00 -0.00 0.02 -0.08 0.02 25 1 0.01 -0.10 0.02 -0.00 0.01 -0.00 0.01 -0.05 0.01 26 1 0.00 0.08 0.03 0.00 -0.01 -0.00 0.01 -0.00 0.01 28 29 30 A A A Frequencies -- 908.1124 921.7299 944.6250 Red. masses -- 2.7007 2.1363 1.6122 Frc consts -- 1.3122 1.0694 0.8476 IR Inten -- 12.9508 25.8942 2.5441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.02 -0.00 -0.04 -0.03 0.01 -0.01 0.01 2 6 0.02 -0.05 -0.00 -0.01 0.04 0.01 -0.00 0.02 -0.00 3 6 -0.11 -0.07 0.07 0.08 0.03 0.05 0.02 0.01 -0.02 4 6 -0.17 -0.01 -0.13 0.06 0.03 -0.14 0.01 0.01 -0.05 5 6 -0.04 -0.00 0.10 0.04 -0.01 0.07 0.02 -0.01 0.09 6 6 0.04 0.10 -0.01 -0.01 -0.05 0.06 -0.03 0.00 -0.13 7 6 -0.01 0.07 0.01 -0.00 -0.04 -0.02 0.01 -0.01 0.03 8 6 0.06 -0.06 -0.03 -0.04 0.03 -0.06 0.01 -0.00 0.09 9 1 0.09 -0.01 0.05 0.02 -0.04 0.38 -0.11 0.01 -0.54 10 1 -0.23 0.05 0.06 0.15 -0.04 0.15 -0.01 -0.00 -0.18 11 1 0.07 0.05 -0.07 -0.11 0.00 -0.35 0.11 -0.03 0.70 12 8 0.11 -0.04 -0.05 -0.10 -0.02 -0.07 -0.03 -0.02 -0.06 13 6 0.08 -0.02 0.01 -0.06 0.04 0.03 -0.03 0.02 0.02 14 6 0.02 0.02 0.05 -0.02 -0.03 -0.05 -0.01 -0.01 -0.02 15 6 -0.07 0.00 -0.03 0.08 -0.01 0.02 0.04 -0.01 0.01 16 1 -0.12 -0.02 -0.10 0.20 0.04 0.19 0.12 0.03 0.11 17 1 -0.02 -0.01 -0.04 -0.05 0.02 0.04 -0.04 0.01 0.02 18 1 -0.02 -0.02 -0.03 -0.05 0.05 0.02 -0.03 0.03 0.01 19 1 0.00 0.03 0.04 -0.07 -0.01 -0.05 -0.06 0.01 -0.03 20 1 0.01 0.03 0.05 -0.07 -0.01 -0.06 -0.06 0.00 -0.03 21 8 -0.01 -0.00 -0.01 0.03 0.03 0.06 0.02 0.02 0.03 22 1 -0.05 -0.07 0.83 0.24 0.00 0.61 0.07 -0.00 0.22 23 8 0.06 -0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 24 1 -0.00 0.11 0.07 0.02 -0.06 0.07 -0.01 0.00 -0.02 25 1 0.01 -0.03 0.02 0.02 -0.16 0.02 -0.01 0.02 -0.01 26 1 -0.01 0.16 0.04 -0.00 0.07 0.03 -0.00 -0.08 -0.01 31 32 33 A A A Frequencies -- 959.0440 1001.2201 1015.1119 Red. masses -- 2.0693 1.3404 2.1826 Frc consts -- 1.1214 0.7917 1.3251 IR Inten -- 32.9887 0.5085 18.4502 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.11 -0.03 0.00 -0.00 0.02 -0.02 -0.01 0.00 2 6 0.02 0.17 0.00 -0.00 0.00 -0.02 -0.00 0.01 0.00 3 6 -0.00 0.03 0.00 -0.00 0.00 -0.01 0.04 0.01 -0.01 4 6 -0.03 -0.03 0.01 -0.00 0.01 -0.02 0.02 0.08 -0.01 5 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.02 6 6 0.01 0.05 0.01 0.01 -0.01 0.05 -0.06 -0.06 -0.01 7 6 -0.02 -0.06 -0.00 -0.02 0.01 -0.12 0.01 -0.02 0.00 8 6 0.05 -0.06 -0.02 0.02 -0.01 0.10 0.04 -0.01 -0.01 9 1 0.05 -0.07 0.01 -0.10 0.02 -0.60 0.04 -0.03 0.00 10 1 -0.18 -0.08 0.03 0.12 -0.03 0.68 0.07 -0.01 -0.05 11 1 -0.04 0.12 -0.02 -0.06 0.01 -0.30 -0.04 -0.07 0.08 12 8 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.08 -0.01 -0.05 13 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.04 14 6 0.01 0.00 0.01 0.01 -0.00 0.00 0.18 -0.04 0.03 15 6 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.17 0.02 -0.06 16 1 -0.04 -0.01 -0.04 -0.01 -0.00 -0.01 -0.39 -0.08 -0.35 17 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.07 -0.04 -0.12 18 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.12 -0.08 19 1 0.02 0.00 0.01 0.01 -0.00 0.00 0.49 -0.13 0.09 20 1 0.02 0.00 0.01 0.01 -0.00 0.00 0.50 -0.10 0.07 21 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.06 22 1 -0.13 -0.04 0.01 0.01 0.00 0.05 0.10 0.09 0.03 23 8 -0.09 0.04 0.02 0.00 -0.00 0.00 -0.01 -0.00 0.00 24 1 -0.11 0.47 0.04 -0.01 0.00 -0.04 0.01 -0.07 -0.00 25 1 -0.20 -0.50 -0.04 -0.01 0.08 -0.02 0.02 0.02 0.01 26 1 -0.18 -0.51 0.06 0.01 -0.08 -0.03 0.02 0.03 -0.01 34 35 36 A A A Frequencies -- 1022.0740 1048.2649 1091.4573 Red. masses -- 5.2942 1.9054 2.3726 Frc consts -- 3.2585 1.2336 1.6653 IR Inten -- 1.1127 0.7550 86.1903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.03 0.01 -0.16 -0.03 -0.02 0.00 2 6 -0.01 -0.01 0.00 0.04 -0.01 0.21 0.01 0.03 -0.00 3 6 -0.01 -0.00 0.00 -0.01 0.00 -0.08 0.03 0.02 -0.00 4 6 -0.06 0.35 0.03 0.00 -0.00 0.02 0.01 -0.03 -0.00 5 6 0.04 -0.02 -0.02 0.00 -0.00 0.00 -0.04 0.03 -0.00 6 6 -0.27 -0.19 0.04 0.00 0.00 -0.00 -0.03 0.01 0.01 7 6 -0.01 0.05 0.01 -0.00 0.00 -0.01 0.01 -0.06 -0.01 8 6 0.32 -0.16 -0.07 0.01 -0.00 0.04 0.01 0.03 -0.00 9 1 0.33 -0.20 -0.04 -0.03 0.01 -0.19 0.07 0.14 -0.00 10 1 -0.09 0.03 -0.01 0.01 -0.00 0.06 0.05 -0.06 -0.01 11 1 -0.26 -0.22 0.04 0.00 0.00 -0.00 -0.09 0.09 0.02 12 8 0.03 0.01 0.03 -0.00 0.00 0.00 -0.08 0.02 -0.01 13 6 0.03 -0.02 -0.01 0.00 -0.00 0.00 0.13 -0.03 0.01 14 6 -0.08 0.02 -0.00 -0.00 0.00 0.00 0.09 0.08 0.19 15 6 0.07 -0.01 0.02 0.00 -0.00 -0.00 -0.02 -0.08 -0.15 16 1 0.15 0.03 0.14 0.00 0.00 0.00 0.30 0.07 0.31 17 1 -0.03 0.02 0.05 -0.00 0.00 0.00 -0.46 0.04 -0.04 18 1 -0.02 0.05 0.03 -0.00 0.00 -0.00 -0.45 0.15 -0.13 19 1 -0.24 0.07 -0.03 -0.00 0.00 0.00 -0.15 0.16 0.13 20 1 -0.24 0.06 -0.02 -0.00 0.00 0.00 -0.20 0.14 0.17 21 8 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 22 1 -0.19 0.34 0.01 -0.02 0.00 -0.11 0.08 -0.02 -0.02 23 8 0.00 -0.00 -0.00 -0.01 0.00 -0.04 0.00 -0.01 -0.00 24 1 -0.01 0.02 0.00 0.06 -0.01 0.33 0.02 -0.13 -0.01 25 1 0.00 -0.00 0.00 0.11 -0.59 0.10 0.04 0.04 0.01 26 1 -0.00 0.00 -0.00 -0.06 0.58 0.19 0.03 0.04 -0.02 37 38 39 A A A Frequencies -- 1093.7131 1109.0629 1112.5141 Red. masses -- 1.8290 1.5474 1.6895 Frc consts -- 1.2890 1.1214 1.2320 IR Inten -- 7.6789 8.4410 2.4136 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.01 0.02 0.02 -0.00 0.00 0.00 0.00 2 6 -0.04 -0.08 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 3 6 -0.10 -0.12 0.01 -0.06 -0.03 0.01 -0.01 -0.00 0.00 4 6 0.06 0.04 -0.01 0.03 -0.07 -0.01 0.01 -0.02 -0.00 5 6 -0.00 0.02 -0.00 -0.00 0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 -0.07 -0.00 -0.11 0.03 0.02 -0.03 0.01 0.01 7 6 0.03 0.09 0.00 0.02 -0.08 -0.01 0.01 -0.03 -0.00 8 6 -0.07 0.02 0.01 0.07 0.07 -0.01 0.02 0.02 -0.00 9 1 -0.07 0.03 0.02 0.31 0.62 -0.03 0.09 0.18 -0.01 10 1 0.30 0.12 -0.05 0.11 -0.08 -0.02 0.02 -0.03 -0.00 11 1 0.16 -0.31 -0.03 -0.38 0.40 0.08 -0.11 0.11 0.02 12 8 -0.01 0.00 -0.00 0.02 -0.02 -0.00 0.01 0.01 -0.01 13 6 0.01 -0.01 0.00 0.00 0.03 -0.02 -0.05 -0.11 0.07 14 6 0.02 0.02 0.03 -0.03 -0.04 -0.01 0.04 0.13 -0.08 15 6 -0.00 -0.02 -0.02 0.01 0.04 0.01 -0.03 -0.09 0.06 16 1 0.05 0.02 0.04 -0.06 -0.06 -0.02 0.07 0.19 -0.12 17 1 -0.08 0.01 -0.02 0.14 -0.01 0.09 -0.26 0.03 -0.33 18 1 -0.06 0.03 -0.01 -0.01 -0.07 -0.03 0.34 0.16 0.22 19 1 -0.03 0.03 0.03 0.09 -0.07 -0.09 -0.33 0.17 0.28 20 1 -0.01 0.01 0.02 -0.07 0.06 0.02 0.29 -0.32 -0.20 21 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.02 -0.01 22 1 0.55 0.11 -0.09 0.23 -0.05 -0.04 0.06 -0.01 -0.01 23 8 -0.01 0.04 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.10 0.49 0.04 -0.02 0.10 0.01 -0.00 0.01 0.00 25 1 -0.14 -0.15 -0.04 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 26 1 -0.12 -0.16 0.07 -0.02 -0.01 0.02 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1149.8371 1186.2829 1198.9366 Red. masses -- 3.5891 1.1990 2.4335 Frc consts -- 2.7958 0.9941 2.0610 IR Inten -- 595.8061 17.7868 125.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.02 -0.00 0.05 0.05 -0.01 2 6 0.02 0.03 -0.00 -0.02 -0.05 0.00 -0.06 -0.12 0.01 3 6 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.04 -0.00 4 6 -0.00 -0.01 -0.00 -0.03 -0.01 0.00 0.02 -0.02 -0.01 5 6 -0.01 0.01 -0.01 0.05 -0.03 -0.01 0.22 -0.09 -0.04 6 6 0.01 -0.01 -0.01 -0.02 0.04 0.00 0.05 -0.02 -0.01 7 6 0.00 -0.01 -0.00 0.07 0.02 -0.01 -0.08 0.05 0.02 8 6 -0.02 0.01 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.00 9 1 -0.02 0.01 0.00 -0.18 -0.41 0.01 0.15 0.34 -0.01 10 1 0.02 -0.01 -0.01 0.59 0.08 -0.10 -0.54 0.01 0.10 11 1 0.07 -0.09 0.01 -0.31 0.46 0.08 0.01 0.06 0.02 12 8 -0.15 0.02 -0.05 -0.03 0.01 0.00 -0.13 0.05 0.01 13 6 0.38 -0.07 0.11 0.01 -0.00 0.01 0.01 0.00 0.02 14 6 -0.05 -0.02 -0.08 0.01 0.00 0.00 0.02 0.00 0.01 15 6 -0.02 0.07 0.12 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 16 1 -0.31 -0.05 -0.28 -0.00 0.00 -0.00 0.02 0.01 0.01 17 1 0.31 -0.01 -0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.02 18 1 0.30 -0.13 0.09 0.00 0.00 0.00 -0.03 0.01 -0.01 19 1 -0.40 0.07 -0.06 -0.00 0.00 0.01 0.04 -0.00 0.03 20 1 -0.38 0.09 -0.10 -0.00 0.00 -0.00 0.04 -0.01 0.01 21 8 -0.06 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.17 0.01 -0.02 -0.29 -0.05 0.05 -0.56 -0.11 0.10 23 8 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.03 0.00 24 1 0.01 -0.07 -0.00 -0.02 0.10 0.01 -0.04 0.26 0.02 25 1 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.09 -0.01 -0.04 26 1 0.02 0.01 -0.02 -0.03 -0.01 0.02 -0.07 -0.02 0.07 43 44 45 A A A Frequencies -- 1276.0993 1286.3269 1315.5567 Red. masses -- 4.0202 1.1718 2.0234 Frc consts -- 3.8571 1.1423 2.0633 IR Inten -- 264.7469 0.0880 27.9854 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.00 2 6 -0.15 -0.25 0.01 0.00 0.00 -0.00 -0.05 -0.10 0.00 3 6 0.26 0.10 -0.04 -0.00 -0.00 0.00 -0.04 0.19 0.02 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.00 -0.01 5 6 -0.18 0.17 0.04 0.00 -0.00 -0.00 -0.06 -0.16 -0.00 6 6 -0.04 0.01 0.01 -0.00 0.00 0.00 0.00 0.04 0.00 7 6 -0.02 -0.13 -0.00 0.00 0.00 -0.00 0.08 -0.01 -0.01 8 6 0.02 0.06 -0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 9 1 -0.02 -0.06 -0.00 0.00 0.01 -0.00 -0.13 -0.35 0.01 10 1 0.10 -0.13 -0.02 0.00 0.00 -0.00 -0.55 -0.08 0.09 11 1 0.18 -0.33 -0.06 -0.00 0.01 0.00 -0.14 0.24 0.03 12 8 0.07 -0.05 -0.02 -0.00 0.01 -0.00 -0.01 0.02 0.01 13 6 0.03 -0.01 -0.00 -0.01 -0.05 0.03 0.01 -0.00 0.00 14 6 0.00 -0.01 -0.01 -0.01 -0.03 0.02 0.00 -0.00 0.00 15 6 -0.00 0.01 0.01 0.03 0.08 -0.05 -0.00 0.00 0.00 16 1 -0.04 -0.01 -0.03 -0.05 -0.14 0.09 -0.01 -0.00 -0.00 17 1 0.04 -0.00 0.01 0.16 0.01 0.23 0.00 0.00 -0.00 18 1 0.03 -0.02 0.00 -0.19 -0.11 -0.17 -0.00 -0.00 -0.00 19 1 -0.12 0.03 -0.02 -0.60 0.15 -0.13 -0.02 0.00 0.00 20 1 -0.08 0.02 -0.01 0.61 -0.11 0.11 -0.02 0.01 0.00 21 8 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 22 1 -0.48 -0.06 0.07 -0.00 -0.00 0.00 0.54 0.07 -0.09 23 8 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.02 0.01 -0.00 24 1 -0.09 0.44 0.03 0.00 -0.00 -0.00 -0.08 0.20 0.02 25 1 -0.17 0.06 -0.10 0.00 -0.00 0.00 -0.03 0.10 -0.05 26 1 -0.12 0.05 0.16 0.00 -0.00 -0.00 -0.01 0.09 0.06 46 47 48 A A A Frequencies -- 1346.3047 1381.6055 1388.4065 Red. masses -- 2.8885 1.7471 1.3277 Frc consts -- 3.0847 1.9649 1.5079 IR Inten -- 0.9882 46.3133 45.3944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 0.02 0.00 0.01 -0.15 -0.01 2 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.05 -0.00 3 6 -0.07 0.07 0.01 -0.00 -0.01 -0.00 -0.02 -0.02 0.00 4 6 0.20 0.03 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.05 -0.10 -0.00 0.01 -0.01 0.00 0.02 0.01 -0.00 6 6 -0.12 0.16 0.03 0.01 -0.02 -0.00 -0.00 0.00 0.00 7 6 0.14 0.02 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 8 6 -0.11 -0.19 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 9 1 0.18 0.48 -0.01 -0.01 -0.01 0.00 0.02 0.05 -0.00 10 1 0.16 0.03 -0.03 -0.03 0.01 0.01 0.08 0.02 -0.01 11 1 0.26 -0.39 -0.07 -0.04 0.06 0.01 0.03 -0.04 -0.01 12 8 -0.01 -0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.11 0.02 -0.03 -0.02 0.00 -0.00 14 6 0.02 -0.00 0.00 0.21 -0.06 0.01 0.02 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.04 0.04 0.04 -0.00 0.00 0.00 16 1 -0.02 -0.00 -0.01 -0.16 -0.02 -0.13 -0.02 -0.00 -0.01 17 1 0.01 0.00 -0.01 0.08 0.02 -0.17 0.01 0.00 -0.02 18 1 0.00 -0.01 -0.00 0.01 -0.18 -0.05 -0.00 -0.02 -0.01 19 1 -0.04 0.01 -0.00 -0.60 0.17 -0.07 -0.07 0.02 -0.01 20 1 -0.07 0.02 -0.00 -0.60 0.16 -0.06 -0.07 0.02 -0.01 21 8 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.54 -0.06 0.09 0.01 0.01 -0.00 -0.04 -0.01 0.01 23 8 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 24 1 0.02 -0.06 -0.01 0.04 -0.07 -0.01 -0.23 0.42 0.06 25 1 -0.00 -0.04 0.01 0.00 -0.08 0.03 -0.01 0.55 -0.22 26 1 -0.01 -0.03 -0.01 -0.01 -0.08 -0.04 0.07 0.53 0.26 49 50 51 A A A Frequencies -- 1424.0615 1461.6527 1463.7935 Red. masses -- 1.2297 1.1618 2.6655 Frc consts -- 1.4693 1.4625 3.3650 IR Inten -- 4.8639 23.6638 8.3323 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 -0.01 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 3 6 0.00 -0.00 -0.00 0.04 -0.03 -0.01 0.19 -0.12 -0.04 4 6 0.00 0.00 -0.00 -0.00 0.03 0.00 -0.02 0.13 0.01 5 6 0.00 -0.00 -0.00 -0.04 -0.03 0.00 -0.16 -0.14 0.02 6 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.10 -0.04 -0.02 7 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.08 0.00 8 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.10 -0.05 0.01 9 1 0.00 0.00 0.00 0.03 0.11 0.00 0.12 0.47 0.00 10 1 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.09 0.02 11 1 -0.00 0.00 0.00 -0.06 0.11 0.02 -0.25 0.48 0.07 12 8 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 13 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.02 -0.01 0.00 14 6 0.02 -0.01 0.00 -0.01 -0.03 -0.07 -0.00 0.02 0.03 15 6 -0.12 -0.00 -0.07 0.01 -0.00 0.01 -0.00 -0.00 -0.00 16 1 0.31 0.18 0.47 0.02 0.00 0.01 -0.02 -0.01 -0.01 17 1 0.45 -0.19 0.25 -0.01 0.01 -0.08 -0.01 -0.01 0.07 18 1 0.55 0.07 0.09 -0.04 -0.07 -0.03 0.02 0.06 0.03 19 1 -0.05 0.01 0.04 -0.08 -0.10 0.67 0.06 0.04 -0.35 20 1 -0.04 0.05 0.02 0.16 0.62 0.24 -0.07 -0.33 -0.12 21 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 0.04 0.00 0.02 0.16 -0.00 23 8 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 0.01 24 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 0.07 0.01 25 1 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.04 0.02 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 52 53 54 A A A Frequencies -- 1470.7423 1480.2450 1495.1555 Red. masses -- 1.0575 1.0469 1.0364 Frc consts -- 1.3477 1.3515 1.3650 IR Inten -- 14.1409 10.8404 8.1870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 -0.01 0.00 -0.06 0.00 -0.00 0.00 2 6 0.01 -0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 3 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.02 16 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.20 0.58 -0.35 17 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.47 -0.15 -0.09 18 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.44 0.22 0.03 19 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.04 -0.00 -0.03 20 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.05 -0.00 0.03 21 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.03 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 23 8 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.21 0.39 0.06 0.13 -0.03 0.71 -0.00 0.00 -0.00 25 1 0.57 -0.09 0.26 0.36 0.32 0.01 -0.00 -0.00 0.00 26 1 0.44 -0.07 -0.45 -0.34 -0.33 0.11 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 1503.1930 1517.2964 1619.5427 Red. masses -- 1.0543 2.3883 5.7425 Frc consts -- 1.4036 3.2395 8.8744 IR Inten -- 12.4319 14.8544 65.3925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.04 0.03 -0.01 0.07 -0.01 -0.01 3 6 -0.01 -0.00 0.00 -0.06 -0.14 0.00 0.13 -0.24 -0.03 4 6 0.00 -0.00 -0.00 0.11 0.02 -0.02 -0.15 0.10 0.03 5 6 0.00 0.00 0.00 -0.06 0.11 0.02 0.08 -0.25 -0.03 6 6 -0.00 -0.00 0.00 -0.06 -0.09 0.01 -0.19 0.32 0.05 7 6 0.00 0.00 -0.00 0.21 0.01 -0.04 0.09 -0.15 -0.02 8 6 0.00 0.00 0.00 -0.05 0.12 0.01 0.03 0.25 0.01 9 1 -0.01 -0.01 0.00 -0.25 -0.29 0.03 -0.20 -0.27 0.02 10 1 -0.02 -0.00 0.00 -0.65 -0.09 0.11 -0.03 -0.19 -0.00 11 1 -0.01 0.00 0.00 -0.24 0.13 0.05 0.36 -0.44 -0.09 12 8 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 0.02 0.01 13 6 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.03 0.02 0.02 14 6 0.03 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.00 -0.00 15 6 0.01 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.20 -0.10 -0.30 0.01 0.01 0.02 -0.01 -0.00 -0.01 17 1 -0.15 -0.04 0.62 0.01 0.00 -0.03 -0.01 0.00 0.01 18 1 0.05 0.60 0.24 -0.00 -0.03 -0.01 -0.00 0.01 0.00 19 1 -0.09 -0.00 0.06 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 20 1 -0.06 0.09 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 21 8 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 22 1 -0.01 -0.00 0.00 -0.44 -0.06 0.07 0.24 0.15 -0.03 23 8 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.06 0.02 0.01 24 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.00 25 1 0.00 0.00 0.00 0.03 0.03 -0.00 -0.04 0.02 -0.03 26 1 0.00 0.00 -0.00 0.03 0.03 -0.00 -0.03 0.02 0.04 58 59 60 A A A Frequencies -- 1640.0212 1742.0524 1810.2056 Red. masses -- 5.9868 10.6638 11.9276 Frc consts -- 9.4873 19.0672 23.0282 IR Inten -- 1.8280 213.1329 195.1089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 2 6 0.06 -0.01 -0.01 0.64 -0.34 -0.12 -0.00 -0.00 0.00 3 6 -0.19 -0.07 0.03 -0.04 0.11 0.01 -0.01 0.01 0.00 4 6 0.33 0.09 -0.05 -0.04 -0.05 0.00 0.03 -0.01 -0.01 5 6 -0.22 -0.17 0.03 0.03 0.06 -0.00 -0.03 0.04 0.03 6 6 0.15 0.04 -0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.01 7 6 -0.30 -0.09 0.05 0.00 0.03 0.00 -0.00 0.00 -0.00 8 6 0.20 0.21 -0.02 -0.00 -0.09 -0.00 0.00 -0.01 -0.00 9 1 -0.04 -0.37 -0.01 0.09 0.08 -0.01 0.00 -0.01 0.00 10 1 0.38 -0.03 -0.07 0.04 0.04 -0.01 0.01 0.00 0.00 11 1 0.09 0.15 -0.01 -0.03 0.02 0.01 -0.00 0.01 0.03 12 8 0.00 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.03 13 6 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.11 0.43 0.65 14 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.04 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 -0.03 -0.10 17 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.04 0.03 0.02 18 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.03 0.02 19 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.13 -0.03 -0.14 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.16 -0.06 21 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.27 -0.44 22 1 -0.47 -0.01 0.08 0.07 -0.04 -0.01 -0.06 -0.02 0.02 23 8 -0.02 0.01 0.00 -0.42 0.21 0.08 0.00 0.00 -0.00 24 1 0.01 -0.03 -0.00 0.12 -0.27 -0.03 0.00 -0.00 -0.00 25 1 0.01 0.02 -0.00 -0.13 0.14 -0.08 -0.00 -0.00 -0.00 26 1 0.01 0.02 0.00 -0.09 0.14 0.13 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3032.8081 3035.5808 3043.5584 Red. masses -- 1.0376 1.0610 1.0353 Frc consts -- 5.6229 5.7605 5.6502 IR Inten -- 2.9157 11.3788 24.9872 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 0.00 -0.02 16 1 -0.00 0.00 0.00 0.04 -0.03 -0.03 0.48 -0.32 -0.27 17 1 -0.00 -0.00 -0.00 -0.02 -0.05 -0.00 0.14 0.53 0.05 18 1 0.00 0.00 -0.00 0.01 0.02 -0.05 -0.10 -0.20 0.49 19 1 -0.00 -0.00 -0.00 0.18 0.66 0.07 0.00 0.01 0.00 20 1 0.00 0.00 -0.00 -0.13 -0.27 0.65 -0.00 -0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 0.35 0.15 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.23 0.17 0.59 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.41 0.22 -0.46 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 3060.1513 3087.8455 3106.1856 Red. masses -- 1.1001 1.0991 1.1019 Frc consts -- 6.0698 6.1747 6.2641 IR Inten -- 2.4598 6.4093 19.9334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.09 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.02 -0.07 0.04 0.00 0.00 -0.00 0.00 0.00 0.01 15 6 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.04 0.05 0.06 16 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.58 -0.38 -0.31 17 1 -0.04 -0.14 -0.02 0.00 0.00 0.00 -0.14 -0.45 -0.04 18 1 -0.03 -0.05 0.14 0.00 0.00 -0.00 0.07 0.17 -0.38 19 1 0.18 0.67 0.10 0.00 0.00 -0.00 -0.02 -0.07 -0.01 20 1 0.12 0.23 -0.62 -0.00 -0.00 0.00 0.01 0.02 -0.06 21 8 -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 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 -0.26 0.20 0.62 0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.00 0.46 -0.25 0.48 -0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 3112.4056 3140.7780 3176.7302 Red. masses -- 1.1026 1.1010 1.0885 Frc consts -- 6.2932 6.3993 6.4718 IR Inten -- 19.1732 10.9729 7.3249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.09 -0.02 0.01 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.08 -0.01 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.23 -0.10 -0.04 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.09 0.92 0.06 11 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.21 -0.15 0.03 12 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.03 0.07 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.02 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.18 -0.64 -0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 -0.12 -0.26 0.65 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 -0.04 -0.14 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.02 -0.05 0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 21 8 -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 0.02 0.00 -0.00 0.03 0.00 23 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.84 0.37 -0.13 0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 0.08 -0.07 -0.23 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 0.15 -0.09 0.19 0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3201.6297 3201.9854 3205.2303 Red. masses -- 1.0909 1.0903 1.0950 Frc consts -- 6.5882 6.5861 6.6282 IR Inten -- 1.0014 0.9698 5.0709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.01 0.00 0.01 -0.08 -0.01 -0.00 0.01 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.04 -0.03 0.01 -0.01 -0.01 0.00 -0.05 -0.04 0.01 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 8 6 -0.06 0.03 0.01 -0.00 0.00 0.00 0.05 -0.02 -0.01 9 1 0.68 -0.30 -0.14 0.05 -0.02 -0.01 -0.53 0.23 0.11 10 1 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.03 0.36 0.02 11 1 0.50 0.37 -0.07 0.12 0.09 -0.02 0.57 0.41 -0.08 12 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 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 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.02 -0.14 -0.01 -0.12 0.97 0.07 0.01 -0.07 -0.01 23 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 192.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1131.997860 5669.109224 6462.504516 X 1.000000 -0.000806 -0.000035 Y 0.000806 1.000000 -0.000366 Z 0.000035 0.000366 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07651 0.01528 0.01340 Rotational constants (GHZ): 1.59430 0.31835 0.27926 Zero-point vibrational energy 542744.4 (Joules/Mol) 129.71903 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.96 59.86 63.08 87.31 134.35 (Kelvin) 214.25 220.69 263.90 299.83 329.98 389.25 468.02 527.52 557.60 626.38 703.64 723.71 825.52 844.27 880.25 903.89 981.67 1007.79 1048.18 1162.14 1168.41 1239.11 1306.57 1326.16 1359.10 1379.85 1440.53 1460.52 1470.54 1508.22 1570.36 1573.61 1595.69 1600.66 1654.36 1706.80 1725.00 1836.02 1850.74 1892.79 1937.03 1987.82 1997.61 2048.91 2102.99 2106.07 2116.07 2129.74 2151.20 2162.76 2183.05 2330.16 2359.62 2506.42 2604.48 4363.53 4367.52 4379.00 4402.88 4442.72 4469.11 4478.06 4518.88 4570.61 4606.43 4606.94 4611.61 Zero-point correction= 0.206720 (Hartree/Particle) Thermal correction to Energy= 0.220678 Thermal correction to Enthalpy= 0.221622 Thermal correction to Gibbs Free Energy= 0.163453 Sum of electronic and zero-point Energies= -652.080768 Sum of electronic and thermal Energies= -652.066811 Sum of electronic and thermal Enthalpies= -652.065867 Sum of electronic and thermal Free Energies= -652.124036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 138.477 50.471 122.427 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.664 Rotational 0.889 2.981 32.095 Vibrational 136.700 44.510 48.668 Vibration 1 0.593 1.986 6.917 Vibration 2 0.594 1.981 5.181 Vibration 3 0.595 1.980 5.077 Vibration 4 0.597 1.973 4.435 Vibration 5 0.602 1.954 3.588 Vibration 6 0.618 1.904 2.686 Vibration 7 0.619 1.899 2.630 Vibration 8 0.631 1.862 2.293 Vibration 9 0.642 1.828 2.058 Vibration 10 0.652 1.796 1.884 Vibration 11 0.674 1.727 1.593 Vibration 12 0.709 1.625 1.283 Vibration 13 0.740 1.541 1.094 Vibration 14 0.756 1.497 1.010 Vibration 15 0.796 1.393 0.841 Vibration 16 0.845 1.274 0.686 Vibration 17 0.858 1.243 0.651 Vibration 18 0.930 1.088 0.497 Vibration 19 0.944 1.060 0.473 Vibration 20 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.656094D-75 -75.183034 -173.115334 Total V=0 0.797406D+20 19.901680 45.825311 Vib (Bot) 0.271999D-89 -89.565433 -206.232031 Vib (Bot) 1 0.119430D+02 1.077113 2.480145 Vib (Bot) 2 0.497240D+01 0.696566 1.603903 Vib (Bot) 3 0.471792D+01 0.673751 1.551369 Vib (Bot) 4 0.340272D+01 0.531826 1.224574 Vib (Bot) 5 0.220048D+01 0.342518 0.788676 Vib (Bot) 6 0.136212D+01 0.134215 0.309043 Vib (Bot) 7 0.132063D+01 0.120781 0.278109 Vib (Bot) 8 0.109375D+01 0.038918 0.089611 Vib (Bot) 9 0.953691D+00 -0.020593 -0.047416 Vib (Bot) 10 0.859033D+00 -0.065990 -0.151948 Vib (Bot) 11 0.714145D+00 -0.146213 -0.336669 Vib (Bot) 12 0.576056D+00 -0.239535 -0.551550 Vib (Bot) 13 0.497687D+00 -0.303044 -0.697785 Vib (Bot) 14 0.464056D+00 -0.333429 -0.767749 Vib (Bot) 15 0.398541D+00 -0.399527 -0.919945 Vib (Bot) 16 0.339311D+00 -0.469402 -1.080838 Vib (Bot) 17 0.325871D+00 -0.486954 -1.121254 Vib (Bot) 18 0.267240D+00 -0.573098 -1.319607 Vib (Bot) 19 0.257916D+00 -0.588522 -1.355122 Vib (Bot) 20 0.241098D+00 -0.617807 -1.422553 Vib (V=0) 0.330583D+06 5.519281 12.708614 Vib (V=0) 1 0.124535D+02 1.095290 2.521998 Vib (V=0) 2 0.549748D+01 0.740164 1.704290 Vib (V=0) 3 0.524434D+01 0.719691 1.657150 Vib (V=0) 4 0.393926D+01 0.595414 1.370992 Vib (V=0) 5 0.275657D+01 0.440369 1.013988 Vib (V=0) 6 0.195099D+01 0.290255 0.668337 Vib (V=0) 7 0.191211D+01 0.281513 0.648209 Vib (V=0) 8 0.170262D+01 0.231117 0.532166 Vib (V=0) 9 0.157681D+01 0.197780 0.455406 Vib (V=0) 10 0.149395D+01 0.174336 0.401424 Vib (V=0) 11 0.137178D+01 0.137285 0.316110 Vib (V=0) 12 0.126278D+01 0.101329 0.233319 Vib (V=0) 13 0.120547D+01 0.081157 0.186872 Vib (V=0) 14 0.118216D+01 0.072678 0.167347 Vib (V=0) 15 0.113940D+01 0.056677 0.130503 Vib (V=0) 16 0.110426D+01 0.043072 0.099177 Vib (V=0) 17 0.109682D+01 0.040135 0.092413 Vib (V=0) 18 0.106694D+01 0.028139 0.064792 Vib (V=0) 19 0.106260D+01 0.026370 0.060720 Vib (V=0) 20 0.105509D+01 0.023291 0.053629 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104634D+09 8.019673 18.465978 Rotational 0.230529D+07 6.362726 14.650719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001442 0.000018030 0.000000876 2 6 -0.000011640 -0.000002925 -0.000001892 3 6 -0.000000306 0.000003415 0.000006091 4 6 0.000003704 -0.000001599 -0.000001137 5 6 -0.000010106 -0.000001385 -0.000007256 6 6 -0.000004594 0.000000316 0.000008568 7 6 0.000009087 -0.000000243 -0.000000820 8 6 0.000003130 0.000001628 -0.000000721 9 1 -0.000000574 -0.000000176 0.000000273 10 1 -0.000001720 0.000000575 -0.000000260 11 1 0.000002597 0.000000223 -0.000002913 12 8 0.000010857 -0.000003497 0.000005137 13 6 -0.000007981 0.000006860 -0.000006394 14 6 0.000002788 0.000001649 0.000002995 15 6 -0.000000344 -0.000000423 -0.000000602 16 1 -0.000000069 0.000000064 -0.000000138 17 1 0.000000208 -0.000000054 -0.000000009 18 1 -0.000000198 0.000000161 0.000000170 19 1 -0.000000641 -0.000001333 -0.000000813 20 1 -0.000000427 -0.000000165 -0.000001716 21 8 -0.000001080 -0.000002561 0.000002734 22 1 0.000000108 -0.000000149 0.000000816 23 8 0.000007311 -0.000005694 -0.000003271 24 1 0.000000864 -0.000001447 -0.000001201 25 1 0.000001938 -0.000005382 -0.000001194 26 1 -0.000001470 -0.000005889 0.000002674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018030 RMS 0.000004294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008639 RMS 0.000002423 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00062 0.00130 0.00148 0.00183 0.00386 Eigenvalues --- 0.01463 0.01530 0.01727 0.01759 0.02133 Eigenvalues --- 0.02393 0.02531 0.02584 0.02747 0.02873 Eigenvalues --- 0.03471 0.03491 0.04107 0.04442 0.04511 Eigenvalues --- 0.05066 0.05497 0.05547 0.07722 0.10860 Eigenvalues --- 0.10968 0.11306 0.11525 0.12021 0.12341 Eigenvalues --- 0.12407 0.13006 0.13085 0.14489 0.16245 Eigenvalues --- 0.16789 0.18345 0.18899 0.19146 0.19715 Eigenvalues --- 0.20985 0.21365 0.21602 0.22942 0.24065 Eigenvalues --- 0.25449 0.28971 0.29736 0.31612 0.32351 Eigenvalues --- 0.32659 0.33235 0.33355 0.33516 0.33588 Eigenvalues --- 0.33616 0.34236 0.34574 0.34821 0.34892 Eigenvalues --- 0.35660 0.36251 0.36536 0.36834 0.40458 Eigenvalues --- 0.41519 0.44402 0.45874 0.46225 0.50986 Eigenvalues --- 0.81202 0.87990 Angle between quadratic step and forces= 71.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069727 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86365 -0.00000 0.00000 -0.00000 -0.00000 2.86365 R2 2.05544 -0.00000 0.00000 -0.00000 -0.00000 2.05544 R3 2.06578 -0.00000 0.00000 -0.00004 -0.00004 2.06574 R4 2.06566 0.00000 0.00000 0.00004 0.00004 2.06571 R5 2.83514 0.00001 0.00000 0.00003 0.00003 2.83517 R6 2.29618 -0.00001 0.00000 -0.00001 -0.00001 2.29616 R7 2.64099 0.00000 0.00000 0.00002 0.00002 2.64101 R8 2.64142 0.00000 0.00000 -0.00001 -0.00001 2.64141 R9 2.61761 -0.00000 0.00000 -0.00003 -0.00003 2.61759 R10 2.04382 -0.00000 0.00000 -0.00000 -0.00000 2.04382 R11 2.62138 0.00000 0.00000 0.00000 0.00000 2.62139 R12 2.63962 0.00000 0.00000 0.00003 0.00003 2.63965 R13 2.63020 -0.00001 0.00000 -0.00002 -0.00002 2.63017 R14 2.04395 0.00000 0.00000 0.00001 0.00001 2.04397 R15 2.62084 0.00000 0.00000 0.00001 0.00001 2.62085 R16 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R17 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R18 2.59567 -0.00001 0.00000 -0.00003 -0.00003 2.59564 R19 2.85331 0.00000 0.00000 0.00000 0.00000 2.85331 R20 2.26493 0.00000 0.00000 0.00001 0.00001 2.26494 R21 2.88022 -0.00000 0.00000 -0.00000 -0.00000 2.88022 R22 2.06785 0.00000 0.00000 0.00002 0.00002 2.06787 R23 2.06804 -0.00000 0.00000 -0.00002 -0.00002 2.06802 R24 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R25 2.06094 0.00000 0.00000 0.00001 0.00001 2.06095 R26 2.06085 -0.00000 0.00000 -0.00001 -0.00001 2.06084 A1 1.89720 0.00000 0.00000 0.00003 0.00002 1.89723 A2 1.93610 0.00001 0.00000 0.00025 0.00025 1.93634 A3 1.93611 -0.00001 0.00000 -0.00027 -0.00027 1.93584 A4 1.90914 0.00000 0.00000 0.00013 0.00013 1.90927 A5 1.90962 -0.00000 0.00000 -0.00013 -0.00013 1.90949 A6 1.87545 0.00000 0.00000 -0.00000 -0.00000 1.87545 A7 2.07656 -0.00000 0.00000 -0.00002 -0.00002 2.07655 A8 2.10395 0.00000 0.00000 0.00002 0.00002 2.10397 A9 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A10 2.13193 -0.00000 0.00000 -0.00002 -0.00002 2.13191 A11 2.07091 0.00001 0.00000 0.00002 0.00002 2.07093 A12 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A13 2.09099 -0.00000 0.00000 -0.00002 -0.00002 2.09097 A14 2.12378 0.00000 0.00000 0.00001 0.00001 2.12378 A15 2.06839 0.00000 0.00000 0.00002 0.00002 2.06841 A16 2.11577 0.00000 0.00000 0.00003 0.00003 2.11580 A17 2.04724 0.00000 0.00000 0.00012 0.00012 2.04735 A18 2.11810 -0.00001 0.00000 -0.00014 -0.00014 2.11796 A19 2.07603 -0.00000 0.00000 0.00001 0.00001 2.07604 A20 2.09599 -0.00000 0.00000 -0.00006 -0.00006 2.09593 A21 2.11115 0.00000 0.00000 0.00006 0.00006 2.11120 A22 2.10373 -0.00000 0.00000 -0.00002 -0.00002 2.10370 A23 2.08473 0.00000 0.00000 0.00004 0.00004 2.08477 A24 2.09473 -0.00000 0.00000 -0.00002 -0.00002 2.09472 A25 2.09948 0.00000 0.00000 0.00002 0.00002 2.09950 A26 2.06757 -0.00000 0.00000 -0.00001 -0.00001 2.06756 A27 2.11613 -0.00000 0.00000 -0.00001 -0.00001 2.11612 A28 2.08048 -0.00000 0.00000 -0.00012 -0.00012 2.08036 A29 1.91756 0.00000 0.00000 0.00003 0.00003 1.91759 A30 2.15851 -0.00000 0.00000 -0.00002 -0.00002 2.15848 A31 2.20711 0.00000 0.00000 -0.00000 -0.00000 2.20711 A32 1.97660 -0.00000 0.00000 0.00000 0.00000 1.97660 A33 1.87442 -0.00000 0.00000 -0.00008 -0.00008 1.87433 A34 1.87373 0.00000 0.00000 0.00009 0.00009 1.87382 A35 1.94575 -0.00000 0.00000 -0.00006 -0.00006 1.94569 A36 1.94678 -0.00000 0.00000 0.00005 0.00005 1.94683 A37 1.83925 -0.00000 0.00000 0.00000 0.00000 1.83925 A38 1.92284 -0.00000 0.00000 -0.00000 -0.00000 1.92284 A39 1.94081 0.00000 0.00000 0.00000 0.00000 1.94081 A40 1.94042 -0.00000 0.00000 -0.00001 -0.00001 1.94042 A41 1.89081 -0.00000 0.00000 -0.00001 -0.00001 1.89079 A42 1.89113 0.00000 0.00000 0.00002 0.00002 1.89115 A43 1.87605 0.00000 0.00000 -0.00000 -0.00000 1.87605 D1 3.13814 -0.00000 0.00000 0.00181 0.00181 3.13994 D2 -0.00298 -0.00000 0.00000 0.00194 0.00194 -0.00104 D3 -1.04527 0.00000 0.00000 0.00214 0.00214 -1.04313 D4 2.09680 0.00000 0.00000 0.00227 0.00227 2.09907 D5 1.03776 0.00000 0.00000 0.00212 0.00212 1.03988 D6 -2.10336 0.00000 0.00000 0.00226 0.00226 -2.10110 D7 0.00648 -0.00000 0.00000 -0.00093 -0.00093 0.00555 D8 -3.13464 -0.00000 0.00000 -0.00082 -0.00082 -3.13546 D9 -3.13558 -0.00000 0.00000 -0.00106 -0.00106 -3.13665 D10 0.00649 -0.00000 0.00000 -0.00096 -0.00096 0.00553 D11 3.13778 0.00000 0.00000 0.00013 0.00013 3.13791 D12 0.00286 0.00000 0.00000 0.00006 0.00006 0.00292 D13 -0.00430 0.00000 0.00000 0.00003 0.00003 -0.00427 D14 -3.13921 -0.00000 0.00000 -0.00004 -0.00004 -3.13926 D15 -3.13906 -0.00000 0.00000 -0.00007 -0.00007 -3.13913 D16 0.00083 -0.00000 0.00000 -0.00006 -0.00006 0.00077 D17 0.00300 -0.00000 0.00000 0.00003 0.00003 0.00303 D18 -3.14030 0.00000 0.00000 0.00005 0.00005 -3.14025 D19 0.00098 -0.00000 0.00000 -0.00006 -0.00006 0.00092 D20 -3.07238 -0.00000 0.00000 -0.00007 -0.00007 -3.07245 D21 3.13611 0.00000 0.00000 0.00001 0.00001 3.13612 D22 0.06275 0.00000 0.00000 0.00000 0.00000 0.06275 D23 0.00365 -0.00000 0.00000 0.00003 0.00003 0.00368 D24 3.13950 -0.00000 0.00000 0.00005 0.00005 3.13955 D25 3.07423 0.00000 0.00000 0.00005 0.00005 3.07428 D26 -0.07310 0.00000 0.00000 0.00007 0.00007 -0.07303 D27 -2.10267 0.00000 0.00000 0.00120 0.00120 -2.10147 D28 1.10725 0.00000 0.00000 0.00119 0.00119 1.10844 D29 -0.00495 0.00000 0.00000 0.00002 0.00002 -0.00493 D30 3.13777 0.00000 0.00000 0.00002 0.00002 3.13778 D31 -3.14075 0.00000 0.00000 0.00001 0.00001 -3.14075 D32 0.00197 0.00000 0.00000 -0.00000 -0.00000 0.00196 D33 0.00165 -0.00000 0.00000 -0.00006 -0.00006 0.00159 D34 -3.13818 -0.00000 0.00000 -0.00007 -0.00007 -3.13826 D35 -3.14108 -0.00000 0.00000 -0.00005 -0.00005 -3.14112 D36 0.00228 -0.00000 0.00000 -0.00006 -0.00006 0.00221 D37 -3.13701 0.00000 0.00000 -0.00021 -0.00021 -3.13723 D38 0.00791 -0.00000 0.00000 -0.00017 -0.00017 0.00774 D39 -3.14157 -0.00000 0.00000 -0.00111 -0.00111 3.14050 D40 -0.98563 -0.00000 0.00000 -0.00125 -0.00125 -0.98688 D41 0.98486 -0.00000 0.00000 -0.00124 -0.00124 0.98362 D42 -0.00342 0.00000 0.00000 -0.00116 -0.00116 -0.00458 D43 2.15252 -0.00000 0.00000 -0.00129 -0.00129 2.15122 D44 -2.16018 -0.00000 0.00000 -0.00129 -0.00129 -2.16147 D45 3.13956 -0.00000 0.00000 -0.00021 -0.00021 3.13934 D46 -1.04699 -0.00000 0.00000 -0.00023 -0.00023 -1.04722 D47 1.04276 -0.00000 0.00000 -0.00023 -0.00023 1.04254 D48 1.02331 0.00000 0.00000 -0.00006 -0.00006 1.02325 D49 3.11995 0.00000 0.00000 -0.00008 -0.00008 3.11988 D50 -1.07348 0.00000 0.00000 -0.00008 -0.00008 -1.07355 D51 -1.02752 0.00000 0.00000 -0.00006 -0.00006 -1.02758 D52 1.06912 0.00000 0.00000 -0.00007 -0.00007 1.06904 D53 -3.12431 0.00000 0.00000 -0.00007 -0.00007 -3.12439 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003800 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-2.702701D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R6 R(2,23) 1.2151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3976 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3978 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3852 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0815 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3968 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3869 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3736 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5099 -DE/DX = 0.0 ! ! R20 R(13,21) 1.1986 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5241 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0943 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0943 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0914 -DE/DX = 0.0 ! ! R25 R(15,17) 1.0906 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,24) 108.7031 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.9443 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.9152 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.3933 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.4056 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.4552 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9774 -DE/DX = 0.0 ! ! A8 A(1,2,23) 120.5485 -DE/DX = 0.0 ! ! A9 A(3,2,23) 120.4741 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.1495 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.6553 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1951 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8038 -DE/DX = 0.0 ! ! A14 A(3,4,22) 121.6839 -DE/DX = 0.0 ! ! A15 A(5,4,22) 118.5113 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2264 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.3047 -DE/DX = 0.0 ! ! A18 A(6,5,12) 121.3502 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9481 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.088 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.963 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5332 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4484 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0184 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2925 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.4626 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.2448 -DE/DX = 0.0 ! ! A28 A(5,12,13) 119.1956 -DE/DX = 0.0 ! ! A29 A(12,13,14) 109.8697 -DE/DX = 0.0 ! ! A30 A(12,13,21) 123.6719 -DE/DX = 0.0 ! ! A31 A(14,13,21) 126.4581 -DE/DX = 0.0 ! ! A32 A(13,14,15) 113.251 -DE/DX = 0.0 ! ! A33 A(13,14,19) 107.3913 -DE/DX = 0.0 ! ! A34 A(13,14,20) 107.3618 -DE/DX = 0.0 ! ! A35 A(15,14,19) 111.4798 -DE/DX = 0.0 ! ! A36 A(15,14,20) 111.5452 -DE/DX = 0.0 ! ! A37 A(19,14,20) 105.3812 -DE/DX = 0.0 ! ! A38 A(14,15,16) 110.1704 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.2003 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.1777 -DE/DX = 0.0 ! ! A41 A(16,15,17) 108.3345 -DE/DX = 0.0 ! ! A42 A(16,15,18) 108.3547 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.49 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 179.9056 -DE/DX = 0.0 ! ! D2 D(24,1,2,23) -0.0596 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -59.7669 -DE/DX = 0.0 ! ! D4 D(25,1,2,23) 120.2678 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 59.5809 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -120.3843 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.318 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -179.6485 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) -179.7167 -DE/DX = 0.0 ! ! D10 D(23,2,3,8) 0.3168 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.789 -DE/DX = 0.0 ! ! D12 D(2,3,4,22) 0.1674 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.2447 -DE/DX = 0.0 ! ! D14 D(8,3,4,22) -179.8663 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.8588 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0442 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.1737 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -179.9233 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0527 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -176.0382 -DE/DX = 0.0 ! ! D21 D(22,4,5,6) 179.6862 -DE/DX = 0.0 ! ! D22 D(22,4,5,12) 3.5953 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.2109 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.8831 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 176.1433 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -4.1845 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) -120.4055 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) 63.5088 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.2823 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.7817 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) -179.9516 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.1125 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0914 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -179.8089 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) -179.9731 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.1266 -DE/DX = 0.0 ! ! D37 D(5,12,13,14) -179.7499 -DE/DX = 0.0 ! ! D38 D(5,12,13,21) 0.4434 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.9374 -DE/DX = 0.0 ! ! D40 D(12,13,14,19) -56.544 -DE/DX = 0.0 ! ! D41 D(12,13,14,20) 56.357 -DE/DX = 0.0 ! ! D42 D(21,13,14,15) -0.2626 -DE/DX = 0.0 ! ! D43 D(21,13,14,19) 123.2559 -DE/DX = 0.0 ! ! D44 D(21,13,14,20) -123.8431 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.8711 -DE/DX = 0.0 ! ! D46 D(13,14,15,17) -60.0013 -DE/DX = 0.0 ! ! D47 D(13,14,15,18) 59.7329 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 58.6281 -DE/DX = 0.0 ! ! D49 D(19,14,15,17) 178.7558 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -61.51 -DE/DX = 0.0 ! ! D51 D(20,14,15,16) -58.876 -DE/DX = 0.0 ! ! D52 D(20,14,15,17) 61.2516 -DE/DX = 0.0 ! ! D53 D(20,14,15,18) -179.0142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157183D+01 0.399520D+01 0.133266D+02 x 0.125450D+01 0.318862D+01 0.106361D+02 y 0.489379D+00 0.124388D+01 0.414913D+01 z -0.810803D+00 -0.206085D+01 -0.687427D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.141302D+03 0.209387D+02 0.232975D+02 aniso 0.826312D+02 0.122447D+02 0.136240D+02 xx 0.187018D+03 0.277133D+02 0.308352D+02 yx -0.100472D+02 -0.148884D+01 -0.165656D+01 yy 0.942128D+02 0.139609D+02 0.155336D+02 zx -0.451031D+01 -0.668360D+00 -0.743650D+00 zy 0.223893D+00 0.331775D-01 0.369150D-01 zz 0.142674D+03 0.211420D+02 0.235237D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06409694 -0.01856284 -0.18983404 6 2.30914718 -0.90567265 -1.52446417 6 4.76854885 -0.88180469 -0.11420889 6 4.94114214 -0.08127522 2.39661141 6 7.25859862 -0.10514904 3.61346414 6 9.43006996 -0.91026512 2.38539638 6 9.25901636 -1.69739081 -0.11842490 6 6.95236856 -1.68769287 -1.36263728 1 6.79346751 -2.30047031 -3.30660984 1 10.94616258 -2.32269324 -1.09411932 1 11.22246127 -0.91114814 3.36778080 8 7.29191840 0.56179364 6.16722483 6 8.72273369 2.58946826 6.92800497 6 8.47889546 2.94460464 9.74860647 6 10.01446722 5.16519643 10.75194295 1 9.76699992 5.33684299 12.79229823 1 12.02300923 4.91964480 10.36085825 1 9.42463699 6.93471529 9.87558383 1 6.46672624 3.16218259 10.17266724 1 9.03930342 1.16716400 10.64494282 8 9.95681002 3.85691570 5.51359810 1 3.29993084 0.55350948 3.43616347 8 2.22318415 -1.62462420 -3.70348805 1 -1.64614133 -0.16087008 -1.49433226 1 -0.44661690 -1.17249554 1.48036888 1 0.13179036 1.93867207 0.44089953 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157183D+01 0.399520D+01 0.133266D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.157183D+01 0.399520D+01 0.133266D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.141302D+03 0.209387D+02 0.232975D+02 aniso 0.826312D+02 0.122447D+02 0.136240D+02 xx 0.153955D+03 0.228137D+02 0.253837D+02 yx 0.256946D+01 0.380755D+00 0.423647D+00 yy 0.105078D+03 0.155710D+02 0.173251D+02 zx 0.210443D+02 0.311845D+01 0.346974D+01 zy 0.285066D+02 0.422424D+01 0.470010D+01 zz 0.164872D+03 0.244314D+02 0.271836D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C11H12O3\ESSELMAN\15-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C11H12O3 nucleophilic acyl substitution product C1 conf ormer 2\\0,1\C,-0.1014506491,-0.0165211063,0.0278057954\C,-0.013949537 2,-0.0028605476,1.5405938705\C,1.3382920445,0.0043191644,2.1904195011\ C,2.5211148145,0.0064860191,1.4460514707\C,3.743983105,0.0177631775,2. 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BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 2 hours 24 minutes 16.1 seconds. Elapsed time: 0 days 0 hours 9 minutes 4.1 seconds. File lengths (MBytes): RWF= 442 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 09:45:39 2026.