Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385058/Gau-34064.inp" -scrdir="/scratch/webmo-1704971/385058/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 34065. 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 4 -------------------------------------------------------------- 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 -0.09074 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 -116.09 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) -0.0907 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 179.9554 estimate D2E/DX2 ! ! D9 D(23,2,3,4) 179.9539 estimate D2E/DX2 ! ! D10 D(23,2,3,8) 0.0 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) 60.0 estimate D2E/DX2 ! ! D28 D(6,5,12,13) -116.09 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 2.485076 -0.001955 1.478007 5 6 0 3.714407 0.000813 2.107221 6 6 0 3.814823 0.008024 3.494604 7 6 0 2.651468 0.005533 4.252793 8 6 0 1.405752 0.000915 3.634217 9 1 0 0.512342 0.000522 4.244256 10 1 0 2.718737 0.007379 5.333745 11 1 0 4.786508 0.008850 3.968965 12 8 0 4.848022 0.080582 1.297016 13 6 0 5.016672 1.168285 0.477043 14 6 0 6.316603 1.042120 -0.280264 15 6 0 6.572000 2.202157 -1.235233 16 1 0 7.524293 2.063006 -1.749992 17 1 0 5.784134 2.276511 -1.985833 18 1 0 6.606277 3.151956 -0.700524 19 1 0 7.116585 0.949996 0.460707 20 1 0 6.297188 0.083324 -0.807277 21 8 0 4.232086 2.071651 0.399556 22 1 0 2.417664 -0.000548 0.398264 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 4.270503 3.761313 2.405066 1.381003 0.000000 6 C 5.173509 4.297852 2.798500 2.415572 1.391031 7 C 5.011643 3.811233 2.416711 2.779780 2.394439 8 C 3.896624 2.543023 1.396735 2.411263 2.767960 9 H 4.275068 2.776869 2.157754 3.397619 3.849693 10 H 5.986687 4.687636 3.397618 3.862822 3.376663 11 H 6.217991 5.378883 3.879745 3.391396 2.148384 12 O 5.019169 4.853591 3.659626 2.371303 1.395664 13 C 5.172954 5.254461 4.265182 2.963168 2.390892 14 C 6.408122 6.648960 5.698791 4.343064 3.681824 15 C 7.040346 7.456862 6.677373 5.377985 4.917698 16 H 7.995840 8.457633 7.665519 6.330699 5.800515 17 H 6.525507 7.134071 6.560153 5.298432 5.120124 18 H 7.353126 7.647650 6.826652 5.628272 5.116254 19 H 7.194479 7.256716 6.144225 4.836526 3.897021 20 H 6.349269 6.712285 5.842773 4.445446 3.895108 21 O 4.728841 4.842173 4.025155 2.918037 2.733584 22 H 2.450248 2.663144 2.148082 1.081846 2.145245 23 O 2.375970 1.215292 2.361859 3.591708 4.760852 24 H 1.087719 2.129737 3.492312 3.961684 5.342657 25 H 1.092989 2.161771 2.883249 2.847653 4.145472 26 H 1.093106 2.161360 2.889937 2.859859 4.159596 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 3.449104 4.604613 4.936521 5.987031 5.496886 14 C 4.645199 5.920838 6.365824 7.432741 6.747771 15 C 5.898101 7.093247 7.432841 8.461173 7.925664 16 H 6.744547 8.000691 8.407049 9.452635 8.803312 17 H 6.249753 7.341076 7.478872 8.472657 8.253595 18 H 5.939329 7.076429 7.467563 8.456857 7.836691 19 H 4.581863 5.933734 6.601934 7.670252 6.631447 20 H 4.967292 6.237118 6.607557 7.680448 7.107969 21 O 3.743259 4.649154 4.768558 5.736531 5.558566 22 H 3.396976 3.861618 3.390481 4.292075 4.944661 23 O 5.048252 4.262270 2.875087 2.624188 4.941650 24 H 6.184408 5.893250 4.668966 4.845274 6.807873 25 H 5.165134 5.181233 4.212158 4.716761 6.191891 26 H 5.179057 5.190641 4.217246 4.718090 6.200344 11 12 13 14 15 11 H 0.000000 12 O 2.673619 0.000000 13 C 3.686568 1.372551 0.000000 14 C 4.633010 2.359893 1.509719 0.000000 15 C 5.923028 3.726320 2.533738 1.524100 0.000000 16 H 6.664946 4.514055 3.471078 2.158895 1.091423 17 H 6.449586 4.059003 2.807654 2.171684 1.090716 18 H 5.915641 4.063861 2.801511 2.170700 1.090508 19 H 4.315425 2.569372 2.111292 1.094301 2.177313 20 H 5.010009 2.555023 2.113372 1.094262 2.179018 21 O 4.159713 2.269177 1.199020 2.422251 2.857405 22 H 4.285021 2.592484 2.850827 4.092588 4.977824 23 O 6.114964 5.953939 6.392668 7.818076 8.615773 24 H 7.244183 6.104739 6.212272 7.419497 7.961896 25 H 6.158565 4.709533 4.585180 5.796235 6.249200 26 H 6.172911 4.755516 5.029800 6.121166 6.857291 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 5.911931 4.711904 5.356314 4.794506 4.063381 23 O 9.632641 8.294616 8.747713 8.386413 7.910805 24 H 8.908648 7.366085 8.265690 8.240894 7.342099 25 H 7.229365 5.672487 6.501667 6.647924 5.842477 26 H 7.731362 6.354943 7.320474 6.911351 5.884548 21 22 23 24 25 21 O 0.000000 22 H 2.754294 0.000000 23 O 5.929237 3.874196 0.000000 24 H 5.701669 3.527911 2.482124 0.000000 25 H 3.975505 2.231061 3.098471 1.780399 0.000000 26 H 4.820658 2.247573 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 2.246959 -2.486290 -0.389743 2 6 0 2.839780 -1.145659 -0.006754 3 6 0 1.958845 0.068471 -0.023160 4 6 0 0.621219 -0.095256 -0.396141 5 6 0 -0.223810 0.996739 -0.421505 6 6 0 0.228206 2.266960 -0.079181 7 6 0 1.557511 2.431339 0.287127 8 6 0 2.421691 1.341922 0.315906 9 1 0 3.453042 1.492489 0.605690 10 1 0 1.920345 3.416848 0.551906 11 1 0 -0.448378 3.109981 -0.106340 12 8 0 -1.566003 0.760645 -0.722598 13 6 0 -2.302729 -0.070590 0.083738 14 6 0 -3.721351 -0.153484 -0.426058 15 6 0 -4.605562 -1.078288 0.402066 16 1 0 -5.617706 -1.095903 -0.005924 17 1 0 -4.218537 -2.098029 0.403257 18 1 0 -4.659259 -0.746645 1.439533 19 1 0 -4.118542 0.865942 -0.448505 20 1 0 -3.675626 -0.470360 -1.472437 21 8 0 -1.858179 -0.629831 1.046688 22 1 0 0.258189 -1.080294 -0.657485 23 8 0 4.009682 -1.054821 0.309497 24 1 0 3.022295 -3.245319 -0.313178 25 1 0 1.415003 -2.747903 0.269067 26 1 0 1.860612 -2.463932 -1.412053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391908 0.3814763 0.3086286 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 846.8497126956 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= 1.52D-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) = -652.284024020 A.U. after 15 cycles NFock= 15 Conv=0.47D-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 -- -19.18857 -19.13055 -19.11511 -10.31948 -10.26759 Alpha occ. eigenvalues -- -10.25288 -10.19986 -10.19869 -10.19771 -10.19449 Alpha occ. eigenvalues -- -10.19403 -10.19048 -10.17794 -10.17428 -1.12860 Alpha occ. eigenvalues -- -1.04916 -1.04776 -0.88270 -0.80889 -0.79211 Alpha occ. eigenvalues -- -0.76838 -0.74324 -0.69105 -0.65264 -0.63371 Alpha occ. eigenvalues -- -0.59738 -0.53958 -0.52567 -0.51984 -0.50833 Alpha occ. eigenvalues -- -0.49615 -0.48139 -0.47379 -0.45809 -0.45424 Alpha occ. eigenvalues -- -0.43864 -0.43310 -0.41969 -0.40540 -0.39841 Alpha occ. eigenvalues -- -0.39113 -0.38585 -0.38382 -0.37391 -0.36647 Alpha occ. eigenvalues -- -0.36242 -0.33810 -0.30139 -0.27710 -0.26491 Alpha occ. eigenvalues -- -0.26086 Alpha virt. eigenvalues -- -0.07180 -0.03312 -0.01259 -0.00838 0.00673 Alpha virt. eigenvalues -- 0.00977 0.01920 0.02234 0.03259 0.03367 Alpha virt. eigenvalues -- 0.03734 0.04362 0.05141 0.05800 0.05945 Alpha virt. eigenvalues -- 0.06281 0.06912 0.07179 0.07723 0.08370 Alpha virt. eigenvalues -- 0.09251 0.09408 0.09842 0.10336 0.10532 Alpha virt. eigenvalues -- 0.10854 0.12013 0.12742 0.13439 0.13519 Alpha virt. eigenvalues -- 0.13827 0.14092 0.15226 0.15303 0.15478 Alpha virt. eigenvalues -- 0.16336 0.17037 0.17092 0.17240 0.17598 Alpha virt. eigenvalues -- 0.18005 0.19326 0.19451 0.19588 0.20521 Alpha virt. eigenvalues -- 0.20828 0.21203 0.21629 0.21812 0.22108 Alpha virt. eigenvalues -- 0.22478 0.22748 0.23734 0.23892 0.24332 Alpha virt. eigenvalues -- 0.24912 0.25518 0.25747 0.26252 0.26426 Alpha virt. eigenvalues -- 0.26911 0.27295 0.27914 0.28350 0.28864 Alpha virt. eigenvalues -- 0.29394 0.29645 0.30379 0.30470 0.31278 Alpha virt. eigenvalues -- 0.32132 0.32693 0.33365 0.33998 0.34350 Alpha virt. eigenvalues -- 0.35092 0.36836 0.37749 0.37846 0.39343 Alpha virt. eigenvalues -- 0.40058 0.41057 0.41385 0.41971 0.43261 Alpha virt. eigenvalues -- 0.44973 0.45964 0.46949 0.47897 0.48171 Alpha virt. eigenvalues -- 0.49011 0.49780 0.50133 0.51929 0.52058 Alpha virt. eigenvalues -- 0.52228 0.53358 0.53916 0.54313 0.54984 Alpha virt. eigenvalues -- 0.56580 0.57698 0.57977 0.58810 0.60090 Alpha virt. eigenvalues -- 0.60379 0.60938 0.61516 0.61670 0.62336 Alpha virt. eigenvalues -- 0.63319 0.63720 0.64345 0.64907 0.65432 Alpha virt. eigenvalues -- 0.66837 0.67007 0.67435 0.67983 0.68215 Alpha virt. eigenvalues -- 0.68992 0.69918 0.70771 0.71131 0.72266 Alpha virt. eigenvalues -- 0.72980 0.73928 0.74420 0.75405 0.76314 Alpha virt. eigenvalues -- 0.76908 0.78247 0.79325 0.79844 0.81676 Alpha virt. eigenvalues -- 0.82001 0.82588 0.83085 0.83933 0.84362 Alpha virt. eigenvalues -- 0.85307 0.86459 0.87227 0.87891 0.90214 Alpha virt. eigenvalues -- 0.90491 0.92511 0.93636 0.94210 0.98372 Alpha virt. eigenvalues -- 0.99239 1.00267 1.01565 1.02455 1.04426 Alpha virt. eigenvalues -- 1.05370 1.07189 1.07701 1.08079 1.09993 Alpha virt. eigenvalues -- 1.10596 1.11752 1.12643 1.13079 1.13934 Alpha virt. eigenvalues -- 1.15290 1.16476 1.16947 1.18205 1.18639 Alpha virt. eigenvalues -- 1.19398 1.19775 1.20146 1.22059 1.22305 Alpha virt. eigenvalues -- 1.23097 1.24761 1.26161 1.27748 1.28829 Alpha virt. eigenvalues -- 1.29419 1.29788 1.32297 1.33215 1.33813 Alpha virt. eigenvalues -- 1.34412 1.34529 1.35155 1.36660 1.37205 Alpha virt. eigenvalues -- 1.38242 1.40164 1.44756 1.45780 1.46118 Alpha virt. eigenvalues -- 1.48119 1.49398 1.50826 1.54200 1.55533 Alpha virt. eigenvalues -- 1.57893 1.58721 1.60469 1.64149 1.65577 Alpha virt. eigenvalues -- 1.66495 1.67624 1.69916 1.70513 1.71533 Alpha virt. eigenvalues -- 1.72141 1.73201 1.74711 1.75549 1.78591 Alpha virt. eigenvalues -- 1.79844 1.80402 1.82018 1.84863 1.86929 Alpha virt. eigenvalues -- 1.90881 1.91390 1.92714 1.95531 1.98514 Alpha virt. eigenvalues -- 1.99732 2.00684 2.02918 2.05599 2.07889 Alpha virt. eigenvalues -- 2.10710 2.15056 2.15998 2.18010 2.18347 Alpha virt. eigenvalues -- 2.22660 2.24146 2.25515 2.28336 2.29438 Alpha virt. eigenvalues -- 2.30200 2.31262 2.33911 2.34426 2.36919 Alpha virt. eigenvalues -- 2.37706 2.40367 2.41452 2.43055 2.43766 Alpha virt. eigenvalues -- 2.48914 2.50453 2.55085 2.57683 2.61022 Alpha virt. eigenvalues -- 2.62039 2.62221 2.62691 2.65072 2.66164 Alpha virt. eigenvalues -- 2.66732 2.68473 2.69523 2.72429 2.75913 Alpha virt. eigenvalues -- 2.76331 2.78675 2.80135 2.81266 2.81799 Alpha virt. eigenvalues -- 2.84583 2.85267 2.86364 2.87004 2.88168 Alpha virt. eigenvalues -- 2.92031 2.94198 2.96455 2.99320 3.01977 Alpha virt. eigenvalues -- 3.05029 3.08270 3.10224 3.10628 3.12350 Alpha virt. eigenvalues -- 3.16098 3.18244 3.20380 3.21402 3.22543 Alpha virt. eigenvalues -- 3.24593 3.26723 3.28014 3.28207 3.29477 Alpha virt. eigenvalues -- 3.30891 3.31723 3.33379 3.34303 3.35152 Alpha virt. eigenvalues -- 3.36180 3.36741 3.39028 3.40721 3.41398 Alpha virt. eigenvalues -- 3.42474 3.43875 3.44830 3.45782 3.46789 Alpha virt. eigenvalues -- 3.47848 3.49468 3.50524 3.52701 3.54222 Alpha virt. eigenvalues -- 3.54520 3.55236 3.56282 3.57447 3.58167 Alpha virt. eigenvalues -- 3.60555 3.61057 3.61946 3.63431 3.64724 Alpha virt. eigenvalues -- 3.65776 3.66897 3.69279 3.69849 3.70654 Alpha virt. eigenvalues -- 3.75138 3.75900 3.78727 3.79605 3.80243 Alpha virt. eigenvalues -- 3.81154 3.86418 3.89971 3.91742 3.94732 Alpha virt. eigenvalues -- 3.96847 3.99925 4.03859 4.04694 4.11186 Alpha virt. eigenvalues -- 4.14610 4.19141 4.19335 4.20514 4.22455 Alpha virt. eigenvalues -- 4.23511 4.30410 4.35840 4.37939 4.47774 Alpha virt. eigenvalues -- 4.52659 4.57972 4.65082 4.81156 4.90443 Alpha virt. eigenvalues -- 5.08144 5.09115 5.15455 5.27978 5.33601 Alpha virt. eigenvalues -- 5.39718 5.47372 5.86362 6.05563 6.11115 Alpha virt. eigenvalues -- 6.79645 6.81600 6.86623 6.87371 6.97638 Alpha virt. eigenvalues -- 7.00697 7.03769 7.05399 7.18289 7.22461 Alpha virt. eigenvalues -- 7.25544 7.26577 7.29191 7.42091 7.51466 Alpha virt. eigenvalues -- 23.67693 23.90851 23.94030 24.00689 24.02108 Alpha virt. eigenvalues -- 24.03826 24.07996 24.10128 24.16274 24.17886 Alpha virt. eigenvalues -- 24.21514 50.00457 50.01889 50.05166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.595958 -0.233140 0.235935 -0.424142 0.141672 0.003373 2 C -0.233140 6.454568 -1.704661 1.797376 -0.240911 0.223880 3 C 0.235935 -1.704661 9.918103 -3.569264 0.647059 -1.060556 4 C -0.424142 1.797376 -3.569264 14.364292 -1.746568 -1.023747 5 C 0.141672 -0.240911 0.647059 -1.746568 8.996418 -2.177284 6 C 0.003373 0.223880 -1.060556 -1.023747 -2.177284 9.589087 7 C 0.007662 -0.083105 0.294760 -0.456783 0.517921 -0.336019 8 C -0.032514 -0.697691 0.646478 -2.597755 -0.431795 0.821431 9 H 0.004960 -0.000056 -0.071258 0.007464 0.000326 0.026597 10 H 0.000069 0.002795 0.022478 -0.010237 0.006348 -0.051805 11 H 0.000108 -0.000128 0.001318 0.035684 -0.094406 0.458308 12 O -0.001554 0.026920 -0.053035 -0.101819 0.483793 -0.314840 13 C -0.011322 0.004614 -0.223095 0.485189 -0.035449 -0.323883 14 C 0.000626 -0.007032 0.005810 -0.077341 -0.007567 0.034441 15 C 0.000269 -0.002199 0.002906 0.022943 -0.018490 -0.037694 16 H -0.000001 0.000016 -0.000105 -0.000416 0.000914 0.000350 17 H -0.000005 -0.000013 -0.000646 -0.005462 0.004121 0.001897 18 H 0.000005 -0.000008 0.000670 0.003897 -0.002152 -0.001928 19 H 0.000016 -0.000004 -0.000794 -0.001230 -0.011238 0.013420 20 H -0.000106 0.000288 -0.000540 -0.006141 0.011091 -0.000274 21 O -0.001323 -0.007511 -0.100456 0.001608 0.122676 -0.054528 22 H -0.017311 0.034990 -0.109137 0.425890 -0.041619 0.034207 23 O -0.006104 0.230699 0.005300 -0.277549 0.022680 -0.018612 24 H 0.433159 -0.042717 -0.001880 -0.011507 -0.002609 0.000068 25 H 0.395209 -0.039003 -0.003458 0.010655 -0.001983 -0.000026 26 H 0.385990 -0.020086 -0.017816 -0.008980 0.024301 -0.000960 7 8 9 10 11 12 1 C 0.007662 -0.032514 0.004960 0.000069 0.000108 -0.001554 2 C -0.083105 -0.697691 -0.000056 0.002795 -0.000128 0.026920 3 C 0.294760 0.646478 -0.071258 0.022478 0.001318 -0.053035 4 C -0.456783 -2.597755 0.007464 -0.010237 0.035684 -0.101819 5 C 0.517921 -0.431795 0.000326 0.006348 -0.094406 0.483793 6 C -0.336019 0.821431 0.026597 -0.051805 0.458308 -0.314840 7 C 6.000557 -0.129840 -0.092077 0.429628 -0.073314 -0.001936 8 C -0.129840 7.996876 0.462779 -0.060737 0.015346 -0.089078 9 H -0.092077 0.462779 0.535860 -0.005394 -0.000373 0.000270 10 H 0.429628 -0.060737 -0.005394 0.579692 -0.005901 -0.000670 11 H -0.073314 0.015346 -0.000373 -0.005901 0.562758 0.001731 12 O -0.001936 -0.089078 0.000270 -0.000670 0.001731 8.400179 13 C -0.017253 -0.058925 -0.000133 -0.000350 0.001595 0.286401 14 C 0.013750 0.018478 0.000031 -0.000050 -0.001413 -0.163465 15 C -0.000063 -0.000002 0.000000 -0.000007 0.000176 0.001748 16 H -0.000002 -0.000019 0.000000 -0.000000 -0.000000 -0.000547 17 H 0.000057 0.000012 -0.000000 0.000000 -0.000000 -0.000095 18 H -0.000088 -0.000005 -0.000000 -0.000000 0.000002 0.000161 19 H 0.000666 0.000220 0.000000 0.000000 -0.000028 0.005497 20 H -0.000299 -0.000256 -0.000000 -0.000000 0.000021 0.003059 21 O 0.012952 -0.002575 0.000021 -0.000032 -0.000299 -0.088023 22 H -0.007474 0.020651 -0.000368 0.000113 -0.000325 -0.002994 23 O 0.047242 0.160299 0.007547 0.000169 0.000003 -0.000021 24 H 0.001103 0.002934 -0.000024 -0.000000 -0.000000 0.000012 25 H -0.000264 0.003046 0.000010 -0.000001 0.000001 0.000005 26 H 0.000658 0.003015 0.000004 -0.000001 0.000000 -0.000068 13 14 15 16 17 18 1 C -0.011322 0.000626 0.000269 -0.000001 -0.000005 0.000005 2 C 0.004614 -0.007032 -0.002199 0.000016 -0.000013 -0.000008 3 C -0.223095 0.005810 0.002906 -0.000105 -0.000646 0.000670 4 C 0.485189 -0.077341 0.022943 -0.000416 -0.005462 0.003897 5 C -0.035449 -0.007567 -0.018490 0.000914 0.004121 -0.002152 6 C -0.323883 0.034441 -0.037694 0.000350 0.001897 -0.001928 7 C -0.017253 0.013750 -0.000063 -0.000002 0.000057 -0.000088 8 C -0.058925 0.018478 -0.000002 -0.000019 0.000012 -0.000005 9 H -0.000133 0.000031 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000350 -0.000050 -0.000007 -0.000000 0.000000 -0.000000 11 H 0.001595 -0.001413 0.000176 -0.000000 -0.000000 0.000002 12 O 0.286401 -0.163465 0.001748 -0.000547 -0.000095 0.000161 13 C 5.159782 0.058697 0.035546 0.020116 -0.004741 -0.002683 14 C 0.058697 5.239565 0.202572 -0.042045 -0.047737 -0.053441 15 C 0.035546 0.202572 5.105876 0.396100 0.429642 0.432180 16 H 0.020116 -0.042045 0.396100 0.572687 -0.029340 -0.028626 17 H -0.004741 -0.047737 0.429642 -0.029340 0.550794 -0.027713 18 H -0.002683 -0.053441 0.432180 -0.028626 -0.027713 0.544486 19 H -0.049063 0.434356 -0.039913 -0.004891 0.006780 -0.005270 20 H -0.022817 0.405857 -0.037926 -0.004720 -0.005691 0.006769 21 O 0.444412 0.025606 -0.018482 0.001080 -0.002405 -0.001185 22 H 0.002309 -0.001809 -0.000777 -0.000001 0.000026 -0.000000 23 O -0.000783 0.000065 -0.000002 -0.000000 0.000000 -0.000000 24 H -0.000099 -0.000013 -0.000001 0.000000 0.000000 -0.000000 25 H 0.002324 -0.000110 0.000183 -0.000000 0.000001 -0.000000 26 H -0.002158 -0.000136 -0.000070 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000016 -0.000106 -0.001323 -0.017311 -0.006104 0.433159 2 C -0.000004 0.000288 -0.007511 0.034990 0.230699 -0.042717 3 C -0.000794 -0.000540 -0.100456 -0.109137 0.005300 -0.001880 4 C -0.001230 -0.006141 0.001608 0.425890 -0.277549 -0.011507 5 C -0.011238 0.011091 0.122676 -0.041619 0.022680 -0.002609 6 C 0.013420 -0.000274 -0.054528 0.034207 -0.018612 0.000068 7 C 0.000666 -0.000299 0.012952 -0.007474 0.047242 0.001103 8 C 0.000220 -0.000256 -0.002575 0.020651 0.160299 0.002934 9 H 0.000000 -0.000000 0.000021 -0.000368 0.007547 -0.000024 10 H 0.000000 -0.000000 -0.000032 0.000113 0.000169 -0.000000 11 H -0.000028 0.000021 -0.000299 -0.000325 0.000003 -0.000000 12 O 0.005497 0.003059 -0.088023 -0.002994 -0.000021 0.000012 13 C -0.049063 -0.022817 0.444412 0.002309 -0.000783 -0.000099 14 C 0.434356 0.405857 0.025606 -0.001809 0.000065 -0.000013 15 C -0.039913 -0.037926 -0.018482 -0.000777 -0.000002 -0.000001 16 H -0.004891 -0.004720 0.001080 -0.000001 -0.000000 0.000000 17 H 0.006780 -0.005691 -0.002405 0.000026 0.000000 0.000000 18 H -0.005270 0.006769 -0.001185 -0.000000 -0.000000 -0.000000 19 H 0.557601 -0.034377 -0.002409 0.000033 0.000000 -0.000000 20 H -0.034377 0.557995 -0.001818 -0.000080 -0.000000 0.000000 21 O -0.002409 -0.001818 8.065070 -0.010212 0.000117 -0.000034 22 H 0.000033 -0.000080 -0.010212 0.565471 0.000545 0.000106 23 O 0.000000 -0.000000 0.000117 0.000545 8.277168 0.004633 24 H -0.000000 0.000000 -0.000034 0.000106 0.004633 0.507247 25 H 0.000000 -0.000000 -0.000027 -0.002003 0.002300 -0.020312 26 H -0.000000 -0.000001 0.000055 -0.000523 0.002435 -0.021296 25 26 1 C 0.395209 0.385990 2 C -0.039003 -0.020086 3 C -0.003458 -0.017816 4 C 0.010655 -0.008980 5 C -0.001983 0.024301 6 C -0.000026 -0.000960 7 C -0.000264 0.000658 8 C 0.003046 0.003015 9 H 0.000010 0.000004 10 H -0.000001 -0.000001 11 H 0.000001 0.000000 12 O 0.000005 -0.000068 13 C 0.002324 -0.002158 14 C -0.000110 -0.000136 15 C 0.000183 -0.000070 16 H -0.000000 0.000000 17 H 0.000001 -0.000000 18 H -0.000000 0.000000 19 H 0.000000 -0.000000 20 H -0.000000 -0.000001 21 O -0.000027 0.000055 22 H -0.002003 -0.000523 23 O 0.002300 0.002435 24 H -0.020312 -0.021296 25 H 0.533490 -0.033230 26 H -0.033230 0.546930 Mulliken charges: 1 1 C -0.477488 2 C 0.302118 3 C 1.135883 4 C -0.836058 5 C -0.167246 6 C 0.195098 7 C -0.128441 8 C -0.050373 9 H 0.123814 10 H 0.093891 11 H 0.099134 12 O -0.391632 13 C 0.251769 14 C -0.037695 15 C -0.474513 16 H 0.119450 17 H 0.130519 18 H 0.134932 19 H 0.130629 20 H 0.129966 21 O -0.382278 22 H 0.110290 23 O -0.458131 24 H 0.151230 25 H 0.153196 26 H 0.141935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031127 2 C 0.302118 3 C 1.135883 4 C -0.725767 5 C -0.167246 6 C 0.294232 7 C -0.034550 8 C 0.073441 12 O -0.391632 13 C 0.251769 14 C 0.222900 15 C -0.089611 21 O -0.382278 23 O -0.458131 Electronic spatial extent (au): = 3542.8098 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8116 Y= 0.9925 Z= -1.8531 Tot= 4.3529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2853 YY= -73.7685 ZZ= -86.3618 XY= 3.1299 XZ= 1.0354 YZ= 4.8623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1468 YY= 9.3701 ZZ= -3.2233 XY= 3.1299 XZ= 1.0354 YZ= 4.8623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -130.7388 YYY= 6.7645 ZZZ= -1.1322 XYY= 7.4428 XXY= 22.0837 XXZ= -12.4392 XZZ= 0.2804 YZZ= -5.5799 YYZ= 2.0082 XYZ= 2.3532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3667.1265 YYYY= -1005.4636 ZZZZ= -216.1980 XXXY= 102.4280 XXXZ= -10.3804 YYYX= -19.1301 YYYZ= 10.7304 ZZZX= 3.9363 ZZZY= 0.6850 XXYY= -740.0088 XXZZ= -616.9052 YYZZ= -227.5152 XXYZ= 33.8219 YYXZ= 6.8867 ZZXY= -9.9217 N-N= 8.468497126956D+02 E-N=-3.215877462450D+03 KE= 6.497007590461D+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 -0.000504692 0.000209815 -0.000838120 2 6 -0.003633787 0.000087916 0.008515176 3 6 0.004213681 -0.002157002 -0.009538014 4 6 -0.007437799 -0.003130599 0.005863395 5 6 -0.003250366 0.011956847 -0.007366131 6 6 0.005591259 -0.001610946 -0.006604041 7 6 -0.004309346 -0.002156208 -0.002007635 8 6 -0.000681739 0.000721201 0.003802501 9 1 -0.002306687 0.000261372 -0.002745217 10 1 -0.000149737 -0.000088660 -0.000121300 11 1 0.001521965 0.001182221 -0.000464905 12 8 0.008343029 -0.007152297 0.007915028 13 6 -0.000696731 0.001307053 0.001113569 14 6 -0.000033007 -0.000186351 -0.000047102 15 6 -0.000028342 0.000031535 0.000002815 16 1 -0.000020933 -0.000016823 0.000001537 17 1 0.000030018 0.000011970 0.000004614 18 1 -0.000010261 0.000001759 -0.000023450 19 1 -0.000016845 -0.000007379 -0.000032258 20 1 0.000021467 -0.000010704 0.000019417 21 8 0.000909968 0.000128471 -0.000556659 22 1 0.004231967 0.000752521 0.002756271 23 8 -0.000552017 -0.000051000 0.000428838 24 1 -0.000006966 -0.000068369 0.000458616 25 1 -0.000591833 0.000042714 -0.000222251 26 1 -0.000632266 -0.000059057 -0.000314695 ------------------------------------------------------------------- Cartesian Forces: Max 0.011956847 RMS 0.003320846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018447827 RMS 0.003436629 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=-7.21550885D-03 EMin= 4.47148678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16820062 RMS(Int)= 0.00400211 Iteration 2 RMS(Cart)= 0.00806458 RMS(Int)= 0.00087847 Iteration 3 RMS(Cart)= 0.00005093 RMS(Int)= 0.00087840 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00087840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00092 0.00000 0.00290 0.00290 2.86595 R2 2.05549 -0.00014 0.00000 -0.00039 -0.00039 2.05510 R3 2.06545 -0.00017 0.00000 -0.00048 -0.00048 2.06497 R4 2.06567 -0.00013 0.00000 -0.00038 -0.00038 2.06529 R5 2.83486 0.00130 0.00000 0.00393 0.00393 2.83879 R6 2.29657 0.00069 0.00000 0.00071 0.00071 2.29728 R7 2.64235 0.00329 0.00000 0.00747 0.00745 2.64980 R8 2.63945 -0.00222 0.00000 -0.00459 -0.00493 2.63452 R9 2.60972 0.00598 0.00000 0.01231 0.01264 2.62236 R10 2.04439 -0.00301 0.00000 -0.00826 -0.00826 2.03614 R11 2.62867 -0.00591 0.00000 -0.01248 -0.01216 2.61650 R12 2.63742 0.00169 0.00000 0.00359 0.00359 2.64102 R13 2.62410 0.00298 0.00000 0.00577 0.00577 2.62988 R14 2.04334 0.00116 0.00000 0.00319 0.00319 2.04653 R15 2.62833 -0.00264 0.00000 -0.00578 -0.00608 2.62224 R16 2.04666 -0.00013 0.00000 -0.00036 -0.00036 2.04630 R17 2.04434 0.00036 0.00000 0.00098 0.00098 2.04532 R18 2.59374 0.00073 0.00000 0.00142 0.00142 2.59516 R19 2.85296 0.00000 0.00000 0.00001 0.00001 2.85296 R20 2.26582 -0.00046 0.00000 -0.00044 -0.00044 2.26538 R21 2.88013 0.00002 0.00000 0.00008 0.00008 2.88021 R22 2.06793 -0.00003 0.00000 -0.00010 -0.00010 2.06783 R23 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06785 R24 2.06249 -0.00002 0.00000 -0.00005 -0.00005 2.06244 R25 2.06115 -0.00002 0.00000 -0.00007 -0.00007 2.06109 R26 2.06076 -0.00001 0.00000 -0.00003 -0.00003 2.06073 A1 1.89734 -0.00105 0.00000 -0.00830 -0.00830 1.88904 A2 1.93613 0.00060 0.00000 0.00463 0.00461 1.94075 A3 1.93544 0.00072 0.00000 0.00528 0.00526 1.94069 A4 1.91040 -0.00010 0.00000 -0.00241 -0.00241 1.90800 A5 1.90926 -0.00020 0.00000 -0.00324 -0.00324 1.90602 A6 1.87506 0.00004 0.00000 0.00403 0.00399 1.87905 A7 2.07558 0.00493 0.00000 0.01916 0.01916 2.09475 A8 2.10435 -0.00236 0.00000 -0.00919 -0.00919 2.09516 A9 2.10325 -0.00257 0.00000 -0.00998 -0.00998 2.09327 A10 2.05999 0.01845 0.00000 0.07149 0.07147 2.13146 A11 2.14201 -0.01709 0.00000 -0.06667 -0.06667 2.07534 A12 2.08118 -0.00136 0.00000 -0.00482 -0.00480 2.07638 A13 2.09170 0.00055 0.00000 0.00328 0.00397 2.09567 A14 2.08525 0.00387 0.00000 0.02318 0.02281 2.10807 A15 2.10621 -0.00442 0.00000 -0.02642 -0.02677 2.07944 A16 2.11612 -0.00164 0.00000 -0.00430 -0.00571 2.11041 A17 2.04727 0.01698 0.00000 0.06859 0.06535 2.11263 A18 2.11772 -0.01512 0.00000 -0.05650 -0.05919 2.05853 A19 2.07611 0.00049 0.00000 0.00035 0.00104 2.07715 A20 2.09720 -0.00135 0.00000 -0.00678 -0.00715 2.09005 A21 2.10985 0.00085 0.00000 0.00638 0.00605 2.11590 A22 2.10311 0.00149 0.00000 0.00444 0.00448 2.10760 A23 2.08623 -0.00060 0.00000 -0.00135 -0.00137 2.08485 A24 2.09384 -0.00089 0.00000 -0.00309 -0.00312 2.09073 A25 2.09812 0.00047 0.00000 0.00114 0.00084 2.09896 A26 2.10347 -0.00388 0.00000 -0.02236 -0.02224 2.08124 A27 2.08159 0.00341 0.00000 0.02125 0.02137 2.10297 A28 2.08507 0.00116 0.00000 0.00452 0.00452 2.08959 A29 1.91691 -0.00092 0.00000 -0.00355 -0.00356 1.91335 A30 2.15948 0.00155 0.00000 0.00604 0.00604 2.16552 A31 2.20678 -0.00064 0.00000 -0.00246 -0.00247 2.20432 A32 1.97685 -0.00003 0.00000 -0.00009 -0.00009 1.97676 A33 1.87218 0.00001 0.00000 0.00011 0.00011 1.87229 A34 1.87500 0.00001 0.00000 0.00005 0.00005 1.87505 A35 1.94533 0.00001 0.00000 0.00010 0.00010 1.94543 A36 1.94777 0.00001 0.00000 0.00001 0.00001 1.94778 A37 1.83933 -0.00002 0.00000 -0.00019 -0.00019 1.83914 A38 1.92271 -0.00003 0.00000 -0.00019 -0.00019 1.92252 A39 1.94125 0.00003 0.00000 0.00013 0.00013 1.94138 A40 1.94009 0.00003 0.00000 0.00022 0.00022 1.94031 A41 1.89060 -0.00001 0.00000 -0.00015 -0.00015 1.89045 A42 1.89112 0.00001 0.00000 0.00008 0.00008 1.89120 A43 1.87629 -0.00002 0.00000 -0.00010 -0.00010 1.87619 D1 -3.13347 0.00001 0.00000 0.00142 0.00141 -3.13205 D2 0.00735 -0.00005 0.00000 -0.00285 -0.00285 0.00450 D3 -1.03201 -0.00043 0.00000 -0.00404 -0.00405 -1.03607 D4 2.10880 -0.00048 0.00000 -0.00830 -0.00832 2.10048 D5 1.05011 0.00049 0.00000 0.00749 0.00750 1.05762 D6 -2.09226 0.00043 0.00000 0.00322 0.00324 -2.08902 D7 -0.00158 -0.00007 0.00000 -0.00885 -0.00912 -0.01071 D8 3.14081 -0.00026 0.00000 -0.01346 -0.01319 3.12763 D9 3.14079 -0.00001 0.00000 -0.00459 -0.00486 3.13593 D10 0.00000 -0.00020 0.00000 -0.00920 -0.00893 -0.00893 D11 3.13922 -0.00019 0.00000 -0.00819 -0.00846 3.13076 D12 0.00303 -0.00032 0.00000 -0.01650 -0.01761 -0.01458 D13 -0.00314 -0.00002 0.00000 -0.00378 -0.00442 -0.00757 D14 -3.13934 -0.00015 0.00000 -0.01208 -0.01357 3.13028 D15 -3.13771 -0.00025 0.00000 -0.00997 -0.01036 3.13511 D16 0.00123 0.00003 0.00000 -0.00007 -0.00053 0.00070 D17 0.00470 -0.00045 0.00000 -0.01467 -0.01433 -0.00964 D18 -3.13955 -0.00017 0.00000 -0.00477 -0.00451 3.13913 D19 -0.00209 0.00050 0.00000 0.01977 0.02002 0.01793 D20 -3.07550 -0.00262 0.00000 -0.10636 -0.11041 3.09727 D21 3.13404 0.00066 0.00000 0.02834 0.02917 -3.11997 D22 0.06063 -0.00246 0.00000 -0.09780 -0.10126 -0.04063 D23 0.00572 -0.00050 0.00000 -0.01696 -0.01648 -0.01076 D24 3.14026 -0.00084 0.00000 -0.02449 -0.02319 3.11708 D25 3.07638 0.00401 0.00000 0.11926 0.11483 -3.09198 D26 -0.07226 0.00368 0.00000 0.11173 0.10812 0.03586 D27 1.04720 0.00310 0.00000 0.11542 0.11556 1.16275 D28 -2.02615 -0.00057 0.00000 -0.01301 -0.01314 -2.03929 D29 -0.00412 0.00002 0.00000 -0.00184 -0.00257 -0.00669 D30 3.13765 0.00004 0.00000 0.00214 0.00215 3.13980 D31 -3.13861 0.00036 0.00000 0.00581 0.00430 -3.13431 D32 0.00316 0.00038 0.00000 0.00979 0.00902 0.01218 D33 -0.00105 0.00044 0.00000 0.01752 0.01797 0.01692 D34 -3.14002 0.00018 0.00000 0.00782 0.00808 -3.13194 D35 3.14037 0.00042 0.00000 0.01353 0.01324 -3.12958 D36 0.00139 0.00016 0.00000 0.00382 0.00335 0.00474 D37 3.12601 0.00034 0.00000 0.01333 0.01334 3.13935 D38 -0.01103 0.00026 0.00000 0.00839 0.00838 -0.00265 D39 3.12494 -0.00006 0.00000 -0.00358 -0.00358 3.12136 D40 -1.00429 -0.00005 0.00000 -0.00344 -0.00343 -1.00772 D41 0.96584 -0.00006 0.00000 -0.00358 -0.00357 0.96226 D42 -0.02137 0.00003 0.00000 0.00155 0.00155 -0.01982 D43 2.13259 0.00004 0.00000 0.00170 0.00170 2.13428 D44 -2.18047 0.00003 0.00000 0.00156 0.00156 -2.17891 D45 3.13574 0.00001 0.00000 0.00014 0.00014 3.13588 D46 -1.05087 -0.00001 0.00000 -0.00008 -0.00008 -1.05095 D47 1.03926 0.00000 0.00000 0.00002 0.00002 1.03928 D48 1.02255 0.00000 0.00000 -0.00002 -0.00002 1.02253 D49 3.11913 -0.00001 0.00000 -0.00024 -0.00024 3.11889 D50 -1.07393 -0.00001 0.00000 -0.00013 -0.00013 -1.07406 D51 -1.02876 0.00001 0.00000 0.00015 0.00015 -1.02861 D52 1.06782 -0.00000 0.00000 -0.00007 -0.00007 1.06774 D53 -3.12524 0.00000 0.00000 0.00003 0.00003 -3.12521 Item Value Threshold Converged? Maximum Force 0.018448 0.000450 NO RMS Force 0.003437 0.000300 NO Maximum Displacement 0.700871 0.001800 NO RMS Displacement 0.170775 0.001200 NO Predicted change in Energy=-3.910595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261519 -0.072634 0.082606 2 6 0 -0.096026 -0.102501 1.589850 3 6 0 1.276108 -0.028785 2.196886 4 6 0 2.435070 0.055801 1.412117 5 6 0 3.680959 0.134823 2.018089 6 6 0 3.804236 0.110460 3.396969 7 6 0 2.654656 0.018032 4.175858 8 6 0 1.400301 -0.041068 3.585417 9 1 0 0.508534 -0.103915 4.195540 10 1 0 2.742881 -0.003258 5.254902 11 1 0 4.787366 0.150325 3.849409 12 8 0 4.852212 0.166873 1.256295 13 6 0 5.113230 1.250449 0.453991 14 6 0 6.429134 1.048929 -0.258086 15 6 0 6.787554 2.195371 -1.196285 16 1 0 7.747231 2.000785 -1.678265 17 1 0 6.032734 2.320379 -1.973590 18 1 0 6.860201 3.139239 -0.654982 19 1 0 7.195437 0.905369 0.509739 20 1 0 6.370581 0.095240 -0.791431 21 8 0 4.389128 2.200342 0.351655 22 1 0 2.373758 0.057025 0.336387 23 8 0 -1.073722 -0.180804 2.308058 24 1 0 -1.323751 -0.126391 -0.144223 25 1 0 0.152906 0.844863 -0.342267 26 1 0 0.249729 -0.916304 -0.387804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516597 0.000000 3 C 2.614651 1.502224 0.000000 4 C 3.009267 2.542262 1.402216 0.000000 5 C 4.396848 3.808586 2.417032 1.387691 0.000000 6 C 5.248703 4.303843 2.801966 2.411896 1.384594 7 C 5.026630 3.777329 2.412243 2.772709 2.392260 8 C 3.877154 2.495005 1.394128 2.409017 2.772879 9 H 4.184518 2.674905 2.142297 3.388879 3.855201 10 H 5.981963 4.637008 3.391687 3.855546 3.372835 11 H 6.303155 5.386747 3.884822 3.388603 2.139652 12 O 5.252157 4.966778 3.702906 2.424705 1.397566 13 C 5.547649 5.500636 4.404273 3.085082 2.396335 14 C 6.792556 6.878835 5.808789 4.441670 3.683616 15 C 7.514575 7.773444 6.843721 5.506872 4.922295 16 H 8.458121 8.753346 7.810978 6.446121 5.803397 17 H 7.040745 7.492006 6.748106 5.434567 5.122598 18 H 7.847233 7.996077 7.025071 5.776008 5.126344 19 H 7.532936 7.439614 6.225556 4.919059 3.901334 20 H 6.691552 6.893954 5.907543 4.510590 3.889605 21 O 5.183370 5.191610 4.250268 3.089010 2.746794 22 H 2.650641 2.774248 2.161863 1.077476 2.131420 23 O 2.371500 1.215666 2.357365 3.629093 4.773960 24 H 1.087510 2.124828 3.499941 4.072361 5.458109 25 H 1.092734 2.166228 2.910694 2.984753 4.303789 26 H 1.092904 2.166319 2.919206 2.993395 4.320478 6 7 8 9 10 6 C 0.000000 7 C 1.391670 0.000000 8 C 2.416066 1.387631 0.000000 9 H 3.397841 2.149674 1.082335 0.000000 10 H 2.142737 1.082854 2.142693 2.474811 0.000000 11 H 1.082976 2.161602 3.402725 4.300331 2.485743 12 O 2.384098 3.657220 4.169381 5.251669 4.524056 13 C 3.416747 4.627714 5.025902 6.085780 5.499007 14 C 4.596764 5.913484 6.422598 7.497822 6.714804 15 C 5.860463 7.119100 7.542469 8.589796 7.925350 16 H 6.699145 8.008520 8.494647 9.556678 8.782284 17 H 6.220359 7.384304 7.611730 8.628567 8.274874 18 H 5.910223 7.124996 7.609589 8.624923 7.858393 19 H 4.524182 5.903091 6.628660 7.701847 6.570192 20 H 4.912133 6.203871 6.624127 7.698905 7.051812 21 O 3.739472 4.732379 4.941076 5.928243 5.622083 22 H 3.378799 3.849931 3.393145 4.289292 4.932715 23 O 5.006499 4.174807 2.787823 2.464150 4.825129 24 H 6.236377 5.874665 4.619302 4.710767 6.760416 25 H 5.277636 5.230282 4.215159 4.649553 6.225398 26 H 5.292756 5.242487 4.228041 4.661973 6.236152 11 12 13 14 15 11 H 0.000000 12 O 2.593978 0.000000 13 C 3.584037 1.373302 0.000000 14 C 4.513802 2.357553 1.509724 0.000000 15 C 5.800172 3.724984 2.533703 1.524143 0.000000 16 H 6.537598 4.511763 3.470948 2.158777 1.091398 17 H 6.337776 4.057510 2.807738 2.171791 1.090680 18 H 5.789628 4.064475 2.801653 2.170885 1.090492 19 H 4.185964 2.567766 2.111343 1.094251 2.177383 20 H 4.903774 2.550246 2.113413 1.094262 2.179066 21 O 4.073752 2.273284 1.198789 2.420570 2.854573 22 H 4.263278 2.645947 2.990452 4.217031 5.138405 23 O 6.069412 6.028580 6.615469 8.024350 8.928958 24 H 7.305575 6.339557 6.609711 7.842294 8.502393 25 H 6.287348 5.009845 5.040173 6.280109 6.824351 26 H 6.299351 5.005915 5.390462 6.485677 7.285555 16 17 18 19 20 16 H 0.000000 17 H 1.768857 0.000000 18 H 1.769183 1.758966 0.000000 19 H 2.508341 3.085621 2.541483 0.000000 20 H 2.512517 2.542221 3.086143 1.740614 0.000000 21 O 3.929027 2.850020 2.828612 3.094724 3.108739 22 H 6.058980 4.883327 5.532724 4.898808 4.153074 23 O 9.922666 8.665457 9.096671 8.531864 8.068499 24 H 9.442504 7.965623 8.826228 8.606321 7.724684 25 H 7.797103 6.277798 7.095756 7.094139 6.278786 26 H 8.147836 6.814249 7.759971 7.236499 6.216989 21 22 23 24 25 21 O 0.000000 22 H 2.942067 0.000000 23 O 6.272169 3.978589 0.000000 24 H 6.188423 3.733122 2.465595 0.000000 25 H 4.501603 2.452232 3.095292 1.778503 0.000000 26 H 5.234014 2.446082 3.091950 1.777396 1.764415 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 2.598237 -2.463943 -0.308872 2 6 0 3.012855 -1.036455 -0.008143 3 6 0 1.990926 0.064303 -0.034015 4 6 0 0.644358 -0.175520 -0.342962 5 6 0 -0.266467 0.871421 -0.341880 6 6 0 0.137223 2.165297 -0.059004 7 6 0 1.475245 2.404865 0.239409 8 6 0 2.394262 1.365445 0.262535 9 1 0 3.432123 1.555292 0.503887 10 1 0 1.799091 3.414318 0.460093 11 1 0 -0.585232 2.971635 -0.085755 12 8 0 -1.602132 0.665091 -0.697714 13 6 0 -2.407876 -0.108691 0.101034 14 6 0 -3.794827 -0.176108 -0.491492 15 6 0 -4.753745 -1.041162 0.317935 16 1 0 -5.739317 -1.049728 -0.150811 17 1 0 -4.397139 -2.069716 0.384947 18 1 0 -4.860709 -0.664267 1.335620 19 1 0 -4.160446 0.851406 -0.580496 20 1 0 -3.695021 -0.538582 -1.519140 21 8 0 -2.041120 -0.639900 1.111183 22 1 0 0.302803 -1.167923 -0.586749 23 8 0 4.171275 -0.782617 0.259201 24 1 0 3.478017 -3.098063 -0.227894 25 1 0 1.836779 -2.810616 0.394026 26 1 0 2.183731 -2.551071 -1.316360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3249794 0.3541864 0.2943589 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 840.2677913197 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= 1.74D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999866 0.008951 0.003718 -0.013219 Ang= 1.88 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) = -652.287356078 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.001011200 0.000023404 0.000802770 2 6 -0.001495529 0.000223272 0.001355953 3 6 0.004291728 0.000499158 -0.005706391 4 6 -0.002453811 -0.000510185 0.002028619 5 6 -0.002045655 0.001574299 -0.001772060 6 6 0.000162344 -0.000630425 0.000710313 7 6 -0.000820274 0.000229070 0.000990837 8 6 0.001296607 -0.000452284 0.004360358 9 1 -0.000426010 -0.000076125 -0.001282077 10 1 0.000094123 0.000032605 0.000249313 11 1 -0.000082417 0.000602279 -0.000343881 12 8 -0.000669846 -0.001226082 0.000742589 13 6 -0.000168702 0.000018548 -0.000778405 14 6 0.000277071 0.000142615 -0.000020421 15 6 0.000100328 -0.000039290 0.000029122 16 1 0.000019722 0.000019575 -0.000020834 17 1 -0.000014847 -0.000016412 0.000024749 18 1 -0.000006246 0.000009314 -0.000004086 19 1 0.000147112 -0.000003635 -0.000035519 20 1 -0.000003461 0.000053476 0.000012793 21 8 -0.000689094 -0.001050398 0.001028985 22 1 0.000099012 0.000742631 -0.002555189 23 8 0.000292414 -0.000166264 0.000029254 24 1 -0.000112599 -0.000032032 -0.000107926 25 1 0.000606392 0.000067810 0.000172711 26 1 0.000590438 -0.000034926 0.000088423 ------------------------------------------------------------------- Cartesian Forces: Max 0.005706391 RMS 0.001225014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004570356 RMS 0.001045823 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.33D-03 DEPred=-3.91D-03 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 5.0454D-01 8.8178D-01 Trust test= 8.52D-01 RLast= 2.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00567 0.00637 0.00646 0.00764 Eigenvalues --- 0.00978 0.01704 0.01772 0.02052 0.02134 Eigenvalues --- 0.02170 0.02198 0.02214 0.02224 0.02226 Eigenvalues --- 0.02251 0.02342 0.04004 0.05234 0.05566 Eigenvalues --- 0.05642 0.07166 0.07413 0.09693 0.12955 Eigenvalues --- 0.15427 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.21539 0.21890 0.22445 0.23478 0.23832 Eigenvalues --- 0.24975 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28845 0.29975 0.30972 0.31392 0.32595 Eigenvalues --- 0.34321 0.34325 0.34459 0.34473 0.34649 Eigenvalues --- 0.34730 0.34754 0.35078 0.35630 0.35776 Eigenvalues --- 0.35835 0.36224 0.42622 0.43390 0.46344 Eigenvalues --- 0.46620 0.47035 0.47628 0.49246 0.50584 Eigenvalues --- 0.97504 1.05315 RFO step: Lambda=-4.97436297D-04 EMin= 4.47148684D-03 Quartic linear search produced a step of -0.05116. Iteration 1 RMS(Cart)= 0.02363190 RMS(Int)= 0.00021453 Iteration 2 RMS(Cart)= 0.00050744 RMS(Int)= 0.00004693 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86595 -0.00118 -0.00015 -0.00328 -0.00343 2.86253 R2 2.05510 0.00013 0.00002 0.00032 0.00034 2.05543 R3 2.06497 0.00022 0.00002 0.00055 0.00057 2.06554 R4 2.06529 0.00026 0.00002 0.00068 0.00070 2.06599 R5 2.83879 -0.00176 -0.00020 -0.00471 -0.00491 2.83388 R6 2.29728 -0.00021 -0.00004 -0.00012 -0.00016 2.29712 R7 2.64980 -0.00424 -0.00038 -0.00813 -0.00851 2.64129 R8 2.63452 0.00310 0.00025 0.00580 0.00607 2.64059 R9 2.62236 -0.00203 -0.00065 -0.00270 -0.00336 2.61899 R10 2.03614 0.00255 0.00042 0.00579 0.00621 2.04234 R11 2.61650 0.00158 0.00062 0.00178 0.00239 2.61889 R12 2.64102 -0.00143 -0.00018 -0.00250 -0.00268 2.63833 R13 2.62988 0.00035 -0.00030 0.00160 0.00131 2.63118 R14 2.04653 -0.00020 -0.00016 -0.00015 -0.00031 2.04621 R15 2.62224 -0.00096 0.00031 -0.00240 -0.00207 2.62017 R16 2.04630 0.00026 0.00002 0.00064 0.00066 2.04695 R17 2.04532 -0.00037 -0.00005 -0.00086 -0.00091 2.04441 R18 2.59516 -0.00089 -0.00007 -0.00150 -0.00157 2.59359 R19 2.85296 0.00044 -0.00000 0.00132 0.00132 2.85429 R20 2.26538 -0.00050 0.00002 -0.00050 -0.00048 2.26490 R21 2.88021 -0.00002 -0.00000 -0.00004 -0.00004 2.88017 R22 2.06783 0.00008 0.00000 0.00021 0.00021 2.06804 R23 2.06785 -0.00005 0.00000 -0.00014 -0.00014 2.06771 R24 2.06244 0.00002 0.00000 0.00006 0.00006 2.06250 R25 2.06109 -0.00001 0.00000 -0.00003 -0.00003 2.06106 R26 2.06073 0.00001 0.00000 0.00001 0.00001 2.06074 A1 1.88904 0.00046 0.00042 0.00338 0.00380 1.89284 A2 1.94075 -0.00055 -0.00024 -0.00356 -0.00381 1.93694 A3 1.94069 -0.00043 -0.00027 -0.00280 -0.00308 1.93762 A4 1.90800 0.00031 0.00012 0.00314 0.00326 1.91126 A5 1.90602 0.00025 0.00017 0.00267 0.00283 1.90885 A6 1.87905 -0.00001 -0.00020 -0.00264 -0.00286 1.87618 A7 2.09475 -0.00457 -0.00098 -0.01506 -0.01607 2.07868 A8 2.09516 0.00251 0.00047 0.00845 0.00889 2.10405 A9 2.09327 0.00206 0.00051 0.00667 0.00716 2.10043 A10 2.13146 -0.00184 -0.00366 0.00133 -0.00232 2.12914 A11 2.07534 -0.00026 0.00341 -0.00860 -0.00519 2.07015 A12 2.07638 0.00210 0.00025 0.00727 0.00751 2.08389 A13 2.09567 -0.00174 -0.00020 -0.00760 -0.00785 2.08782 A14 2.10807 0.00117 -0.00117 0.00843 0.00728 2.11535 A15 2.07944 0.00057 0.00137 -0.00082 0.00057 2.08001 A16 2.11041 0.00143 0.00029 0.00435 0.00469 2.11510 A17 2.11263 -0.00109 -0.00334 0.00309 -0.00011 2.11252 A18 2.05853 -0.00035 0.00303 -0.00845 -0.00531 2.05322 A19 2.07715 0.00039 -0.00005 0.00273 0.00263 2.07978 A20 2.09005 -0.00051 0.00037 -0.00394 -0.00355 2.08649 A21 2.11590 0.00012 -0.00031 0.00127 0.00098 2.11688 A22 2.10760 -0.00195 -0.00023 -0.00651 -0.00674 2.10085 A23 2.08485 0.00090 0.00007 0.00291 0.00298 2.08783 A24 2.09073 0.00105 0.00016 0.00361 0.00377 2.09450 A25 2.09896 -0.00023 -0.00004 -0.00003 -0.00007 2.09889 A26 2.08124 -0.00122 0.00114 -0.01033 -0.00921 2.07203 A27 2.10297 0.00144 -0.00109 0.01041 0.00930 2.11227 A28 2.08959 -0.00373 -0.00023 -0.01358 -0.01381 2.07578 A29 1.91335 0.00134 0.00018 0.00464 0.00479 1.91814 A30 2.16552 -0.00242 -0.00031 -0.00844 -0.00879 2.15673 A31 2.20432 0.00108 0.00013 0.00381 0.00390 2.20821 A32 1.97676 0.00005 0.00000 0.00031 0.00032 1.97708 A33 1.87229 0.00009 -0.00001 0.00104 0.00103 1.87332 A34 1.87505 -0.00004 -0.00000 -0.00021 -0.00021 1.87484 A35 1.94543 -0.00011 -0.00001 -0.00072 -0.00072 1.94471 A36 1.94778 -0.00000 -0.00000 -0.00021 -0.00021 1.94757 A37 1.83914 0.00001 0.00001 -0.00019 -0.00018 1.83896 A38 1.92252 0.00005 0.00001 0.00032 0.00033 1.92285 A39 1.94138 -0.00005 -0.00001 -0.00036 -0.00037 1.94102 A40 1.94031 0.00001 -0.00001 0.00006 0.00005 1.94036 A41 1.89045 0.00001 0.00001 0.00004 0.00005 1.89051 A42 1.89120 -0.00002 -0.00000 0.00002 0.00002 1.89122 A43 1.87619 0.00001 0.00001 -0.00009 -0.00009 1.87610 D1 -3.13205 -0.00005 -0.00007 -0.00670 -0.00677 -3.13882 D2 0.00450 0.00005 0.00015 0.00603 0.00618 0.01067 D3 -1.03607 0.00029 0.00021 -0.00283 -0.00264 -1.03870 D4 2.10048 0.00039 0.00043 0.00990 0.01032 2.11080 D5 1.05762 -0.00039 -0.00038 -0.01044 -0.01082 1.04679 D6 -2.08902 -0.00029 -0.00017 0.00229 0.00213 -2.08689 D7 -0.01071 -0.00002 0.00047 -0.00195 -0.00148 -0.01219 D8 3.12763 0.00000 0.00067 -0.00097 -0.00031 3.12732 D9 3.13593 -0.00012 0.00025 -0.01467 -0.01441 3.12152 D10 -0.00893 -0.00010 0.00046 -0.01369 -0.01324 -0.02216 D11 3.13076 0.00004 0.00043 0.00095 0.00142 3.13218 D12 -0.01458 0.00019 0.00090 0.00577 0.00675 -0.00783 D13 -0.00757 0.00002 0.00023 -0.00001 0.00026 -0.00730 D14 3.13028 0.00017 0.00069 0.00482 0.00559 3.13587 D15 3.13511 0.00023 0.00053 0.00820 0.00876 -3.13932 D16 0.00070 0.00001 0.00003 0.00022 0.00032 0.00102 D17 -0.00964 0.00024 0.00073 0.00915 0.00988 0.00024 D18 3.13913 0.00002 0.00023 0.00116 0.00145 3.14058 D19 0.01793 -0.00026 -0.00102 -0.00839 -0.00943 0.00850 D20 3.09727 -0.00037 0.00565 -0.02823 -0.02240 3.07487 D21 -3.11997 -0.00041 -0.00149 -0.01316 -0.01466 -3.13464 D22 -0.04063 -0.00051 0.00518 -0.03300 -0.02764 -0.06827 D23 -0.01076 0.00022 0.00084 0.00744 0.00827 -0.00249 D24 3.11708 0.00035 0.00119 0.01248 0.01362 3.13070 D25 -3.09198 0.00034 -0.00588 0.02630 0.02065 -3.07133 D26 0.03586 0.00047 -0.00553 0.03134 0.02600 0.06186 D27 1.16275 -0.00044 -0.00591 -0.00861 -0.01456 1.14820 D28 -2.03929 -0.00048 0.00067 -0.02745 -0.02674 -2.06604 D29 -0.00669 0.00005 0.00013 0.00178 0.00199 -0.00470 D30 3.13980 -0.00003 -0.00011 -0.00044 -0.00050 3.13930 D31 -3.13431 -0.00008 -0.00022 -0.00329 -0.00343 -3.13774 D32 0.01218 -0.00015 -0.00046 -0.00551 -0.00591 0.00626 D33 0.01692 -0.00030 -0.00092 -0.01020 -0.01111 0.00581 D34 -3.13194 -0.00009 -0.00041 -0.00220 -0.00256 -3.13450 D35 -3.12958 -0.00023 -0.00068 -0.00797 -0.00862 -3.13821 D36 0.00474 -0.00001 -0.00017 0.00002 -0.00007 0.00467 D37 3.13935 -0.00042 -0.00068 -0.02124 -0.02187 3.11748 D38 -0.00265 -0.00025 -0.00043 -0.00648 -0.00696 -0.00961 D39 3.12136 0.00011 0.00018 0.00938 0.00958 3.13094 D40 -1.00772 0.00007 0.00018 0.00942 0.00962 -0.99811 D41 0.96226 0.00011 0.00018 0.00959 0.00979 0.97205 D42 -0.01982 -0.00006 -0.00008 -0.00578 -0.00588 -0.02570 D43 2.13428 -0.00010 -0.00009 -0.00574 -0.00584 2.12844 D44 -2.17891 -0.00006 -0.00008 -0.00557 -0.00566 -2.18458 D45 3.13588 0.00003 -0.00001 0.00051 0.00051 3.13638 D46 -1.05095 0.00004 0.00000 0.00055 0.00055 -1.05040 D47 1.03928 0.00002 -0.00000 0.00023 0.00023 1.03951 D48 1.02253 -0.00004 0.00000 -0.00054 -0.00054 1.02200 D49 3.11889 -0.00004 0.00001 -0.00050 -0.00049 3.11840 D50 -1.07406 -0.00006 0.00001 -0.00082 -0.00081 -1.07487 D51 -1.02861 0.00002 -0.00001 0.00031 0.00030 -1.02831 D52 1.06774 0.00002 0.00000 0.00035 0.00035 1.06809 D53 -3.12521 0.00000 -0.00000 0.00003 0.00003 -3.12518 Item Value Threshold Converged? Maximum Force 0.004570 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.079173 0.001800 NO RMS Displacement 0.023765 0.001200 NO Predicted change in Energy=-2.626381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237296 -0.052682 0.087869 2 6 0 -0.090866 -0.097703 1.594886 3 6 0 1.280826 -0.026661 2.196796 4 6 0 2.431443 0.065588 1.408654 5 6 0 3.674439 0.139735 2.017105 6 6 0 3.800660 0.114126 3.396965 7 6 0 2.654575 0.014970 4.181393 8 6 0 1.402932 -0.051566 3.588566 9 1 0 0.505096 -0.122217 4.187988 10 1 0 2.744710 -0.007818 5.260597 11 1 0 4.785611 0.163470 3.844082 12 8 0 4.847116 0.153002 1.259558 13 6 0 5.095714 1.225045 0.439440 14 6 0 6.425675 1.044811 -0.253454 15 6 0 6.772634 2.189366 -1.198204 16 1 0 7.742415 2.010494 -1.665907 17 1 0 6.025503 2.290850 -1.986268 18 1 0 6.818305 3.139785 -0.665469 19 1 0 7.185337 0.924894 0.525110 20 1 0 6.394290 0.085147 -0.778146 21 8 0 4.352805 2.158632 0.325483 22 1 0 2.371193 0.081797 0.329695 23 8 0 -1.070044 -0.198388 2.308129 24 1 0 -1.295331 -0.112609 -0.157155 25 1 0 0.179597 0.872478 -0.318343 26 1 0 0.291587 -0.885901 -0.382536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514784 0.000000 3 C 2.598643 1.499627 0.000000 4 C 2.980039 2.534441 1.397711 0.000000 5 C 4.365851 3.796336 2.406109 1.385912 0.000000 6 C 5.223316 4.293755 2.794600 2.414641 1.385857 7 C 5.012428 3.773614 2.414031 2.782164 2.395794 8 C 3.865905 2.491650 1.397338 2.413209 2.768723 9 H 4.167368 2.660817 2.139097 3.386854 3.850466 10 H 5.970887 4.635300 3.395613 3.865358 3.377337 11 H 6.275783 5.376534 3.877269 3.388657 2.138483 12 O 5.221725 4.955701 3.691763 2.421848 1.396146 13 C 5.495197 5.475887 4.382743 3.063014 2.384733 14 C 6.761374 6.869279 5.798382 4.435692 3.680203 15 C 7.471271 7.754977 6.826181 5.491091 4.913045 16 H 8.426638 8.742858 7.798885 6.437547 5.797651 17 H 7.001203 7.479293 6.736530 5.421674 5.116815 18 H 7.780802 7.957837 6.991610 5.744322 5.106897 19 H 7.499488 7.425177 6.209930 4.911065 3.894730 20 H 6.689313 6.908108 5.916949 4.526216 3.900512 21 O 5.100530 5.142825 4.208844 3.040678 2.719874 22 H 2.623124 2.773926 2.164885 1.080761 2.132877 23 O 2.375764 1.215583 2.359762 3.624797 4.765411 24 H 1.087688 2.126172 3.490710 4.046277 5.430443 25 H 1.093037 2.162139 2.889131 2.950322 4.266750 26 H 1.093276 2.162805 2.893068 2.948335 4.272458 6 7 8 9 10 6 C 0.000000 7 C 1.392362 0.000000 8 C 2.411071 1.386536 0.000000 9 H 3.397399 2.153863 1.081854 0.000000 10 H 2.145467 1.083201 2.144288 2.485849 0.000000 11 H 1.082810 2.162670 3.399124 4.303800 2.490207 12 O 2.380144 3.655600 4.162755 5.244481 4.522641 13 C 3.414419 4.628786 5.018303 6.077870 5.503701 14 C 4.591561 5.911821 6.418029 7.492771 6.712845 15 C 5.852762 7.115228 7.534496 8.581172 7.922619 16 H 6.690764 8.003697 8.488264 9.549625 8.776509 17 H 6.218299 7.388019 7.611429 8.626658 8.280370 18 H 5.896114 7.112889 7.589980 8.605423 7.849831 19 H 4.512308 5.892721 6.616225 7.690171 6.558502 20 H 4.915212 6.211877 6.633288 7.706367 7.056521 21 O 3.730800 4.727295 4.922848 5.909829 5.624484 22 H 3.384164 3.862687 3.402286 4.290730 4.945841 23 O 5.000699 4.174617 2.788671 2.453719 4.827601 24 H 6.217098 5.868649 4.616793 4.703392 6.759064 25 H 5.243158 5.206579 4.196944 4.626271 6.203168 26 H 5.253406 5.217733 4.207238 4.638803 6.215609 11 12 13 14 15 11 H 0.000000 12 O 2.585276 0.000000 13 C 3.579761 1.372469 0.000000 14 C 4.500708 2.361435 1.510424 0.000000 15 C 5.785945 3.727598 2.534532 1.524120 0.000000 16 H 6.520289 4.515682 3.471951 2.159022 1.091430 17 H 6.328986 4.061327 2.807936 2.171496 1.090664 18 H 5.772898 4.063519 2.802565 2.170906 1.090499 19 H 4.165816 2.569534 2.112806 1.094362 2.176930 20 H 4.894791 2.559412 2.113807 1.094185 2.178837 21 O 4.067988 2.267022 1.198534 2.423335 2.859744 22 H 4.264622 2.645735 2.956700 4.207883 5.113610 23 O 6.064552 6.019615 6.598086 8.018295 8.916465 24 H 7.284502 6.309302 6.556730 7.807870 8.454285 25 H 6.248506 4.979272 4.986657 6.248791 6.780596 26 H 6.257933 4.952640 5.311439 6.432056 7.219872 16 17 18 19 20 16 H 0.000000 17 H 1.768903 0.000000 18 H 1.769224 1.758901 0.000000 19 H 2.507872 3.085137 2.541247 0.000000 20 H 2.512474 2.541788 3.085984 1.740520 0.000000 21 O 3.934087 2.856500 2.832549 3.095996 3.112072 22 H 6.045853 4.857734 5.488028 4.891317 4.172844 23 O 9.916228 8.659385 9.067069 8.520108 8.082188 24 H 9.405571 7.919400 8.756001 8.571093 7.717189 25 H 7.765773 6.242465 7.023789 7.056525 6.281219 26 H 8.096357 6.748444 7.673607 7.185164 6.192126 21 22 23 24 25 21 O 0.000000 22 H 2.870548 0.000000 23 O 6.236484 3.979299 0.000000 24 H 6.106793 3.703811 2.477042 0.000000 25 H 4.414110 2.418309 3.099470 1.780953 0.000000 26 H 5.124838 2.401765 3.092959 1.779631 1.763111 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 2.560427 -2.458581 -0.300273 2 6 0 3.001494 -1.039351 -0.007330 3 6 0 1.982619 0.060731 -0.031671 4 6 0 0.638865 -0.181017 -0.330803 5 6 0 -0.263471 0.870903 -0.328422 6 6 0 0.143421 2.164772 -0.043926 7 6 0 1.483505 2.406112 0.246936 8 6 0 2.397434 1.363465 0.257062 9 1 0 3.439848 1.537939 0.488018 10 1 0 1.810105 3.414903 0.468288 11 1 0 -0.582218 2.968317 -0.059423 12 8 0 -1.595453 0.677612 -0.699486 13 6 0 -2.395032 -0.115097 0.085343 14 6 0 -3.794171 -0.155939 -0.482216 15 6 0 -4.746351 -1.030350 0.325064 16 1 0 -5.740547 -1.019351 -0.125125 17 1 0 -4.398169 -2.063286 0.361947 18 1 0 -4.830802 -0.676015 1.352927 19 1 0 -4.152384 0.876456 -0.541147 20 1 0 -3.717132 -0.495730 -1.519447 21 8 0 -2.011635 -0.666430 1.078078 22 1 0 0.287349 -1.176164 -0.563534 23 8 0 4.166489 -0.792155 0.236235 24 1 0 3.429149 -3.109716 -0.233849 25 1 0 1.801861 -2.788025 0.414412 26 1 0 2.125295 -2.535444 -1.300275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3303286 0.3567545 0.2957903 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 841.7567482505 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= 1.69D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002121 -0.000615 0.001264 Ang= -0.29 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) = -652.287616756 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.000301918 0.000476908 0.000097524 2 6 -0.000722939 -0.001485121 0.000286112 3 6 0.001068627 0.000662251 -0.001146770 4 6 -0.000959208 -0.000207104 -0.000108411 5 6 -0.000403800 -0.000812547 0.000664196 6 6 -0.000035511 -0.000174383 -0.000063134 7 6 -0.000530913 0.000090902 0.000279643 8 6 0.000924033 0.000230755 0.001488260 9 1 -0.000239132 -0.000149963 -0.000436449 10 1 0.000114814 0.000016084 -0.000046556 11 1 0.000012952 0.000123138 -0.000212965 12 8 0.000293379 -0.000200205 -0.000246827 13 6 0.001316657 0.000513164 0.001008650 14 6 -0.000400418 -0.000120839 -0.000328896 15 6 -0.000047156 -0.000011536 -0.000047246 16 1 -0.000018957 -0.000001037 0.000005330 17 1 0.000004745 0.000014910 -0.000025208 18 1 -0.000006275 -0.000005106 0.000016130 19 1 -0.000170059 0.000017306 0.000078018 20 1 0.000059784 -0.000053100 -0.000077276 21 8 -0.000420572 0.000325773 -0.000808598 22 1 0.000047827 0.000244980 0.000152387 23 8 0.000297081 0.000473119 -0.000375987 24 1 0.000034773 0.000019078 -0.000310716 25 1 0.000061428 -0.000013182 -0.000011751 26 1 0.000020757 0.000025756 0.000170540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488260 RMS 0.000470842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044539 RMS 0.000262455 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.61D-04 DEPred=-2.63D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 8.4853D-01 2.5936D-01 Trust test= 9.93D-01 RLast= 8.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00567 0.00637 0.00665 0.00760 Eigenvalues --- 0.01013 0.01707 0.01726 0.02072 0.02137 Eigenvalues --- 0.02142 0.02189 0.02215 0.02224 0.02226 Eigenvalues --- 0.02244 0.02535 0.04004 0.05238 0.05568 Eigenvalues --- 0.05641 0.07135 0.07392 0.09696 0.12957 Eigenvalues --- 0.14283 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16077 Eigenvalues --- 0.21081 0.21890 0.22759 0.23479 0.23959 Eigenvalues --- 0.24966 0.24999 0.24999 0.25000 0.25372 Eigenvalues --- 0.28571 0.29975 0.30942 0.31454 0.33211 Eigenvalues --- 0.34322 0.34331 0.34466 0.34479 0.34649 Eigenvalues --- 0.34730 0.34754 0.35077 0.35631 0.35775 Eigenvalues --- 0.35840 0.36518 0.42646 0.42791 0.45393 Eigenvalues --- 0.46723 0.46881 0.47494 0.49098 0.51346 Eigenvalues --- 0.97536 1.05532 RFO step: Lambda=-1.72235172D-04 EMin= 4.47148731D-03 Quartic linear search produced a step of -0.00283. Iteration 1 RMS(Cart)= 0.03685048 RMS(Int)= 0.00050239 Iteration 2 RMS(Cart)= 0.00080528 RMS(Int)= 0.00010642 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00010642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86253 0.00009 0.00001 -0.00083 -0.00082 2.86171 R2 2.05543 0.00004 -0.00000 0.00020 0.00020 2.05564 R3 2.06554 0.00002 -0.00000 0.00023 0.00023 2.06577 R4 2.06599 -0.00008 -0.00000 -0.00001 -0.00001 2.06598 R5 2.83388 0.00064 0.00001 0.00036 0.00038 2.83426 R6 2.29712 -0.00050 0.00000 -0.00054 -0.00054 2.29658 R7 2.64129 -0.00083 0.00002 -0.00453 -0.00451 2.63678 R8 2.64059 0.00104 -0.00002 0.00422 0.00420 2.64479 R9 2.61899 0.00018 0.00001 -0.00051 -0.00050 2.61849 R10 2.04234 -0.00015 -0.00002 0.00151 0.00149 2.04384 R11 2.61889 -0.00002 -0.00001 0.00044 0.00044 2.61933 R12 2.63833 0.00075 0.00001 0.00076 0.00077 2.63910 R13 2.63118 0.00020 -0.00000 0.00103 0.00103 2.63221 R14 2.04621 -0.00007 0.00000 -0.00022 -0.00022 2.04599 R15 2.62017 -0.00032 0.00001 -0.00150 -0.00149 2.61868 R16 2.04695 -0.00004 -0.00000 0.00011 0.00011 2.04706 R17 2.04441 -0.00003 0.00000 -0.00038 -0.00038 2.04403 R18 2.59359 0.00069 0.00000 0.00085 0.00085 2.59444 R19 2.85429 -0.00032 -0.00000 -0.00054 -0.00054 2.85375 R20 2.26490 0.00059 0.00000 0.00038 0.00038 2.26528 R21 2.88017 0.00001 0.00000 0.00003 0.00003 2.88020 R22 2.06804 -0.00006 -0.00000 -0.00011 -0.00012 2.06793 R23 2.06771 0.00008 0.00000 0.00019 0.00019 2.06790 R24 2.06250 -0.00002 -0.00000 -0.00003 -0.00003 2.06247 R25 2.06106 0.00002 0.00000 0.00003 0.00003 2.06109 R26 2.06074 0.00000 -0.00000 0.00001 0.00001 2.06076 A1 1.89284 0.00053 -0.00001 0.00485 0.00484 1.89769 A2 1.93694 -0.00005 0.00001 -0.00161 -0.00161 1.93533 A3 1.93762 -0.00033 0.00001 -0.00330 -0.00330 1.93432 A4 1.91126 -0.00013 -0.00001 0.00093 0.00092 1.91219 A5 1.90885 -0.00007 -0.00001 0.00067 0.00066 1.90951 A6 1.87618 0.00004 0.00001 -0.00155 -0.00155 1.87464 A7 2.07868 -0.00039 0.00005 -0.00646 -0.00684 2.07184 A8 2.10405 0.00005 -0.00003 0.00316 0.00271 2.10675 A9 2.10043 0.00034 -0.00002 0.00367 0.00322 2.10366 A10 2.12914 -0.00021 0.00001 0.00016 0.00016 2.12931 A11 2.07015 0.00012 0.00001 -0.00302 -0.00300 2.06715 A12 2.08389 0.00009 -0.00002 0.00286 0.00284 2.08673 A13 2.08782 -0.00017 0.00002 -0.00345 -0.00344 2.08438 A14 2.11535 0.00014 -0.00002 0.00386 0.00383 2.11918 A15 2.08001 0.00003 -0.00000 -0.00041 -0.00042 2.07959 A16 2.11510 0.00016 -0.00001 0.00203 0.00202 2.11712 A17 2.11252 -0.00007 0.00000 0.00146 0.00146 2.11399 A18 2.05322 -0.00008 0.00002 -0.00350 -0.00349 2.04973 A19 2.07978 0.00017 -0.00001 0.00170 0.00168 2.08146 A20 2.08649 -0.00030 0.00001 -0.00307 -0.00306 2.08343 A21 2.11688 0.00012 -0.00000 0.00141 0.00141 2.11829 A22 2.10085 -0.00036 0.00002 -0.00369 -0.00368 2.09717 A23 2.08783 0.00006 -0.00001 0.00099 0.00098 2.08881 A24 2.09450 0.00030 -0.00001 0.00271 0.00270 2.09720 A25 2.09889 0.00010 0.00000 0.00060 0.00060 2.09948 A26 2.07203 -0.00056 0.00003 -0.00717 -0.00714 2.06488 A27 2.11227 0.00046 -0.00003 0.00657 0.00655 2.11882 A28 2.07578 0.00072 0.00004 -0.00181 -0.00177 2.07401 A29 1.91814 -0.00009 -0.00001 0.00148 0.00094 1.91908 A30 2.15673 0.00049 0.00002 -0.00064 -0.00115 2.15558 A31 2.20821 -0.00040 -0.00001 -0.00003 -0.00057 2.20764 A32 1.97708 -0.00003 -0.00000 -0.00013 -0.00013 1.97695 A33 1.87332 -0.00015 -0.00000 -0.00130 -0.00130 1.87202 A34 1.87484 0.00010 0.00000 0.00092 0.00092 1.87576 A35 1.94471 0.00013 0.00000 0.00047 0.00047 1.94518 A36 1.94757 -0.00007 0.00000 -0.00021 -0.00021 1.94737 A37 1.83896 0.00001 0.00000 0.00025 0.00025 1.83920 A38 1.92285 -0.00001 -0.00000 0.00006 0.00006 1.92291 A39 1.94102 0.00004 0.00000 0.00015 0.00015 1.94116 A40 1.94036 -0.00003 -0.00000 -0.00018 -0.00018 1.94019 A41 1.89051 -0.00002 -0.00000 -0.00006 -0.00006 1.89045 A42 1.89122 0.00001 -0.00000 0.00004 0.00004 1.89126 A43 1.87610 -0.00000 0.00000 -0.00002 -0.00002 1.87608 D1 -3.13882 0.00018 0.00002 0.02902 0.02903 -3.10980 D2 0.01067 -0.00021 -0.00002 -0.02506 -0.02507 -0.01439 D3 -1.03870 0.00033 0.00001 0.03229 0.03228 -1.00642 D4 2.11080 -0.00007 -0.00003 -0.02178 -0.02181 2.08899 D5 1.04679 0.00013 0.00003 0.02711 0.02714 1.07393 D6 -2.08689 -0.00026 -0.00001 -0.02696 -0.02696 -2.11385 D7 -0.01219 -0.00024 0.00000 -0.03487 -0.03487 -0.04705 D8 3.12732 -0.00023 0.00000 -0.03395 -0.03395 3.09337 D9 3.12152 0.00015 0.00004 0.01908 0.01913 3.14064 D10 -0.02216 0.00016 0.00004 0.02001 0.02004 -0.00212 D11 3.13218 0.00003 -0.00000 0.00187 0.00187 3.13405 D12 -0.00783 0.00014 -0.00002 0.00821 0.00820 0.00037 D13 -0.00730 0.00002 -0.00000 0.00094 0.00095 -0.00636 D14 3.13587 0.00013 -0.00002 0.00728 0.00728 -3.14004 D15 -3.13932 0.00002 -0.00002 0.00363 0.00361 -3.13571 D16 0.00102 0.00005 -0.00000 0.00230 0.00231 0.00333 D17 0.00024 0.00003 -0.00003 0.00452 0.00450 0.00474 D18 3.14058 0.00006 -0.00000 0.00319 0.00320 -3.13941 D19 0.00850 -0.00006 0.00003 -0.00538 -0.00535 0.00315 D20 3.07487 0.00012 0.00006 -0.00570 -0.00564 3.06924 D21 -3.13464 -0.00017 0.00004 -0.01159 -0.01154 3.13701 D22 -0.06827 0.00001 0.00008 -0.01190 -0.01182 -0.08009 D23 -0.00249 0.00004 -0.00002 0.00427 0.00425 0.00176 D24 3.13070 0.00012 -0.00004 0.00925 0.00921 3.13991 D25 -3.07133 -0.00013 -0.00006 0.00438 0.00433 -3.06700 D26 0.06186 -0.00005 -0.00007 0.00936 0.00929 0.07115 D27 1.14820 -0.00030 0.00004 -0.01720 -0.01716 1.13104 D28 -2.06604 -0.00012 0.00008 -0.01728 -0.01721 -2.08324 D29 -0.00470 0.00002 -0.00001 0.00127 0.00127 -0.00343 D30 3.13930 -0.00000 0.00000 -0.00028 -0.00027 3.13903 D31 -3.13774 -0.00006 0.00001 -0.00378 -0.00377 -3.14151 D32 0.00626 -0.00008 0.00002 -0.00533 -0.00531 0.00095 D33 0.00581 -0.00005 0.00003 -0.00566 -0.00562 0.00018 D34 -3.13450 -0.00008 0.00001 -0.00429 -0.00427 -3.13877 D35 -3.13821 -0.00003 0.00002 -0.00410 -0.00407 3.14090 D36 0.00467 -0.00006 0.00000 -0.00273 -0.00273 0.00195 D37 3.11748 0.00034 0.00006 0.02540 0.02545 -3.14026 D38 -0.00961 -0.00027 0.00002 -0.03154 -0.03151 -0.04112 D39 3.13094 -0.00036 -0.00003 -0.03074 -0.03076 3.10017 D40 -0.99811 -0.00032 -0.00003 -0.03116 -0.03119 -1.02930 D41 0.97205 -0.00033 -0.00003 -0.03106 -0.03109 0.94097 D42 -0.02570 0.00029 0.00002 0.02830 0.02831 0.00262 D43 2.12844 0.00033 0.00002 0.02788 0.02789 2.15633 D44 -2.18458 0.00031 0.00002 0.02798 0.02799 -2.15659 D45 3.13638 -0.00006 -0.00000 -0.00104 -0.00104 3.13535 D46 -1.05040 -0.00006 -0.00000 -0.00098 -0.00098 -1.05138 D47 1.03951 -0.00006 -0.00000 -0.00101 -0.00101 1.03850 D48 1.02200 0.00005 0.00000 0.00040 0.00040 1.02240 D49 3.11840 0.00005 0.00000 0.00047 0.00047 3.11887 D50 -1.07487 0.00006 0.00000 0.00043 0.00043 -1.07444 D51 -1.02831 0.00000 -0.00000 -0.00008 -0.00008 -1.02839 D52 1.06809 0.00000 -0.00000 -0.00002 -0.00002 1.06808 D53 -3.12518 0.00001 -0.00000 -0.00005 -0.00005 -3.12524 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.113284 0.001800 NO RMS Displacement 0.036819 0.001200 NO Predicted change in Energy=-8.749700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209202 -0.019633 0.080295 2 6 0 -0.077542 -0.120391 1.585544 3 6 0 1.290169 -0.041545 2.195976 4 6 0 2.442627 0.065748 1.416708 5 6 0 3.679124 0.143994 2.037167 6 6 0 3.795101 0.114108 3.418071 7 6 0 2.644930 0.001052 4.195573 8 6 0 1.400538 -0.076233 3.590749 9 1 0 0.494308 -0.161817 4.175042 10 1 0 2.727848 -0.025349 5.275332 11 1 0 4.777043 0.175804 3.869962 12 8 0 4.860337 0.165892 1.292440 13 6 0 5.100869 1.233768 0.463771 14 6 0 6.423871 1.051368 -0.241149 15 6 0 6.740263 2.170041 -1.226774 16 1 0 7.706834 1.991530 -1.701171 17 1 0 5.981752 2.234233 -2.007880 18 1 0 6.777172 3.137761 -0.725417 19 1 0 7.194617 0.968690 0.531257 20 1 0 6.401449 0.074834 -0.734440 21 8 0 4.329874 2.138646 0.309733 22 1 0 2.392173 0.096578 0.336773 23 8 0 -1.063475 -0.214367 2.289854 24 1 0 -1.264068 -0.063105 -0.181751 25 1 0 0.220839 0.915952 -0.286780 26 1 0 0.321477 -0.838913 -0.412049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514351 0.000000 3 C 2.593202 1.499826 0.000000 4 C 2.970772 2.532667 1.395324 0.000000 5 C 4.356053 3.792941 2.401406 1.385647 0.000000 6 C 5.214698 4.290747 2.791492 2.415984 1.386088 7 C 5.008194 3.773441 2.415694 2.786970 2.397646 8 C 3.862350 2.491489 1.399563 2.415070 2.766600 9 H 4.157174 2.652212 2.136484 3.384692 3.847998 10 H 5.967805 4.636139 3.398472 3.870223 3.379248 11 H 6.265972 5.373388 3.873985 3.388225 2.136721 12 O 5.215740 4.954848 3.688564 2.422972 1.396553 13 C 5.469453 5.468826 4.375887 3.055914 2.384227 14 C 6.726666 6.854065 5.786963 4.423827 3.680719 15 C 7.402578 7.722543 6.805134 5.466783 4.912102 16 H 8.359547 8.709720 7.777837 6.414178 5.797500 17 H 6.911461 7.427785 6.697949 5.381035 5.102313 18 H 7.708938 7.933675 6.982100 5.728372 5.117852 19 H 7.483093 7.428453 6.217263 4.917391 3.912362 20 H 6.661338 6.884603 5.892882 4.505529 3.885568 21 O 5.031304 5.114319 4.189385 3.013968 2.717745 22 H 2.616570 2.775967 2.165670 1.081552 2.133033 23 O 2.376942 1.215297 2.361847 3.624031 4.762827 24 H 1.087796 2.129427 3.489725 4.038720 5.422328 25 H 1.093160 2.160703 2.867812 2.925928 4.237497 26 H 1.093272 2.160062 2.894124 2.943134 4.270662 6 7 8 9 10 6 C 0.000000 7 C 1.392904 0.000000 8 C 2.408314 1.385748 0.000000 9 H 3.397701 2.156878 1.081654 0.000000 10 H 2.146600 1.083260 2.145265 2.493584 0.000000 11 H 1.082692 2.163901 3.397392 4.306841 2.492935 12 O 2.378175 3.655595 4.160656 5.242041 4.521892 13 C 3.418561 4.634390 5.018620 6.077959 5.510691 14 C 4.602041 5.921829 6.417851 7.492282 6.726921 15 C 5.871578 7.132889 7.534383 8.580742 7.949628 16 H 6.710664 8.022248 8.488194 9.549205 8.805095 17 H 6.222324 7.389472 7.594104 8.607068 8.290885 18 H 5.933272 7.150559 7.607052 8.624157 7.900080 19 H 4.541003 5.921417 6.635036 7.710340 6.591387 20 H 4.902850 6.198540 6.613561 7.684616 7.044340 21 O 3.747866 4.744269 4.924608 5.911371 5.648587 22 H 3.385692 3.868248 3.406107 4.289635 4.951455 23 O 4.998653 4.174978 2.789761 2.446096 4.829383 24 H 6.211708 5.869016 4.618664 4.699285 6.761403 25 H 5.210012 5.177330 4.172691 4.598286 6.173186 26 H 5.257768 5.228207 4.215263 4.640015 6.228869 11 12 13 14 15 11 H 0.000000 12 O 2.578886 0.000000 13 C 3.581381 1.372920 0.000000 14 C 4.514409 2.362330 1.510139 0.000000 15 C 5.814459 3.727891 2.534198 1.524136 0.000000 16 H 6.551188 4.516327 3.471633 2.159065 1.091412 17 H 6.343302 4.053112 2.808192 2.171630 1.090682 18 H 5.821616 4.071610 2.801669 2.170800 1.090505 19 H 4.197652 2.583166 2.111540 1.094301 2.177236 20 H 4.883585 2.547854 2.114320 1.094284 2.178780 21 O 4.089980 2.266906 1.198734 2.422905 2.858638 22 H 4.263485 2.647629 2.940470 4.183326 5.064565 23 O 6.063055 6.019218 6.590206 8.004275 8.885404 24 H 7.277945 6.303493 6.527710 7.768526 8.375460 25 H 6.211708 4.957970 4.947628 6.204678 6.705163 26 H 6.262375 4.951380 5.282580 6.390742 7.135712 16 17 18 19 20 16 H 0.000000 17 H 1.768865 0.000000 18 H 1.769241 1.758911 0.000000 19 H 2.508447 3.085427 2.541330 0.000000 20 H 2.512434 2.541810 3.085899 1.740713 0.000000 21 O 3.933095 2.847660 2.838844 3.102357 3.105003 22 H 5.999140 4.790829 5.441071 4.884861 4.149972 23 O 9.884968 8.608216 9.044577 8.525747 8.059471 24 H 9.327768 7.817571 8.671947 8.551159 7.686654 25 H 7.693990 6.155336 6.936450 7.021790 6.253624 26 H 8.013535 6.635481 7.588684 7.169191 6.156698 21 22 23 24 25 21 O 0.000000 22 H 2.815219 0.000000 23 O 6.208523 3.981547 0.000000 24 H 6.031704 3.696277 2.484341 0.000000 25 H 4.328392 2.403098 3.092916 1.781722 0.000000 26 H 5.045203 2.392417 3.099747 1.780132 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 2.513813 -2.470067 -0.281973 2 6 0 2.986755 -1.053073 -0.033550 3 6 0 1.976763 0.055664 -0.043318 4 6 0 0.630129 -0.173310 -0.328060 5 6 0 -0.259023 0.889335 -0.313515 6 6 0 0.163154 2.177672 -0.025081 7 6 0 1.508560 2.406910 0.253338 8 6 0 2.410365 1.354783 0.244874 9 1 0 3.458913 1.509550 0.460673 10 1 0 1.846365 3.411489 0.477304 11 1 0 -0.558152 2.985099 -0.023910 12 8 0 -1.596510 0.716422 -0.676268 13 6 0 -2.394447 -0.087194 0.099881 14 6 0 -3.791163 -0.133611 -0.472437 15 6 0 -4.728541 -1.053497 0.300947 16 1 0 -5.722176 -1.044157 -0.150475 17 1 0 -4.361965 -2.080730 0.301442 18 1 0 -4.820630 -0.737847 1.340700 19 1 0 -4.167180 0.893816 -0.494794 20 1 0 -3.706705 -0.434608 -1.521115 21 8 0 -1.996347 -0.687647 1.057971 22 1 0 0.262197 -1.165080 -0.553393 23 8 0 4.153482 -0.823185 0.217142 24 1 0 3.366646 -3.141150 -0.206973 25 1 0 1.753914 -2.760935 0.448059 26 1 0 2.065576 -2.561829 -1.274902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3212431 0.3595191 0.2965076 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 842.3304643932 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= 1.69D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.003351 -0.000524 0.002138 Ang= -0.46 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) = -652.287441939 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000283842 -0.001798503 -0.000357798 2 6 -0.000674429 0.005626236 -0.000077018 3 6 -0.000522471 -0.001672591 0.001291051 4 6 0.000223773 -0.000031413 -0.001058150 5 6 0.000658481 -0.000880854 0.001466780 6 6 -0.000134850 0.000104999 -0.000251203 7 6 -0.000177856 0.000024901 -0.000175606 8 6 0.000230987 0.000178360 -0.000487077 9 1 -0.000030069 -0.000060868 0.000200961 10 1 0.000050666 0.000019680 -0.000114505 11 1 0.000042540 -0.000167563 -0.000015069 12 8 0.001153661 0.001588929 0.001064834 13 6 -0.002697304 -0.003649077 -0.005024237 14 6 0.000810161 0.001036235 0.001542809 15 6 0.000033750 0.000082960 0.000086287 16 1 0.000001610 0.000004311 0.000026780 17 1 -0.000021031 -0.000026921 0.000037810 18 1 0.000031669 0.000031825 -0.000035707 19 1 0.000425436 -0.000054472 -0.000159682 20 1 -0.000396421 0.000088174 0.000251785 21 8 0.001150596 0.001884704 0.001340303 22 1 -0.000074421 -0.000208120 0.000897719 23 8 0.000390684 -0.002012935 -0.000289564 24 1 0.000094423 -0.000056472 -0.000099983 25 1 -0.000110637 -0.000063916 0.000346051 26 1 -0.000175103 0.000012391 -0.000407569 ------------------------------------------------------------------- Cartesian Forces: Max 0.005626236 RMS 0.001203420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001845246 RMS 0.000514280 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= 1.75D-04 DEPred=-8.75D-05 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.28D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00447 0.00566 0.00637 0.00721 0.00757 Eigenvalues --- 0.01322 0.01708 0.01951 0.02068 0.02134 Eigenvalues --- 0.02179 0.02215 0.02224 0.02226 0.02241 Eigenvalues --- 0.02409 0.03775 0.04307 0.05238 0.05568 Eigenvalues --- 0.05640 0.07041 0.07386 0.09695 0.11536 Eigenvalues --- 0.13164 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16058 0.16229 Eigenvalues --- 0.19849 0.21890 0.22469 0.23480 0.23892 Eigenvalues --- 0.24966 0.24982 0.24998 0.25013 0.25304 Eigenvalues --- 0.29093 0.29975 0.30969 0.31460 0.33498 Eigenvalues --- 0.34322 0.34341 0.34473 0.34484 0.34649 Eigenvalues --- 0.34730 0.34754 0.35078 0.35631 0.35775 Eigenvalues --- 0.35840 0.36844 0.42407 0.42657 0.44870 Eigenvalues --- 0.46724 0.46901 0.47586 0.49398 0.52003 Eigenvalues --- 0.97542 1.05596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.19725273D-04. DidBck=T Rises=T En-DIIS coefs: 0.37427 0.62573 Iteration 1 RMS(Cart)= 0.02063421 RMS(Int)= 0.00014648 Iteration 2 RMS(Cart)= 0.00027715 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 0.00043 0.00051 0.00027 0.00078 2.86249 R2 2.05564 -0.00007 -0.00013 0.00006 -0.00007 2.05557 R3 2.06577 -0.00021 -0.00015 -0.00006 -0.00021 2.06556 R4 2.06598 0.00009 0.00000 -0.00006 -0.00006 2.06593 R5 2.83426 0.00096 -0.00023 0.00180 0.00157 2.83583 R6 2.29658 -0.00033 0.00034 -0.00047 -0.00013 2.29645 R7 2.63678 0.00084 0.00282 -0.00158 0.00124 2.63802 R8 2.64479 -0.00035 -0.00263 0.00203 -0.00060 2.64419 R9 2.61849 0.00082 0.00031 0.00055 0.00087 2.61936 R10 2.04384 -0.00090 -0.00094 -0.00047 -0.00141 2.04243 R11 2.61933 -0.00050 -0.00027 -0.00028 -0.00055 2.61877 R12 2.63910 0.00090 -0.00048 0.00148 0.00100 2.64010 R13 2.63221 0.00005 -0.00064 0.00055 -0.00009 2.63211 R14 2.04599 0.00002 0.00014 -0.00011 0.00003 2.04602 R15 2.61868 0.00003 0.00093 -0.00077 0.00017 2.61885 R16 2.04706 -0.00011 -0.00007 -0.00010 -0.00017 2.04690 R17 2.04403 0.00014 0.00024 -0.00005 0.00019 2.04422 R18 2.59444 0.00058 -0.00053 0.00118 0.00065 2.59509 R19 2.85375 -0.00018 0.00034 -0.00077 -0.00043 2.85332 R20 2.26528 0.00051 -0.00024 0.00049 0.00025 2.26553 R21 2.88020 0.00000 -0.00002 0.00003 0.00001 2.88021 R22 2.06793 0.00019 0.00007 0.00001 0.00008 2.06801 R23 2.06790 -0.00018 -0.00012 0.00004 -0.00008 2.06782 R24 2.06247 -0.00001 0.00002 -0.00004 -0.00002 2.06245 R25 2.06109 -0.00001 -0.00002 0.00002 0.00000 2.06109 R26 2.06076 0.00001 -0.00001 0.00002 0.00001 2.06076 A1 1.89769 0.00010 -0.00303 0.00315 0.00012 1.89781 A2 1.93533 -0.00055 0.00100 -0.00145 -0.00044 1.93489 A3 1.93432 0.00070 0.00206 -0.00085 0.00121 1.93553 A4 1.91219 0.00006 -0.00058 0.00001 -0.00057 1.91161 A5 1.90951 -0.00032 -0.00041 -0.00033 -0.00075 1.90876 A6 1.87464 0.00001 0.00097 -0.00057 0.00040 1.87504 A7 2.07184 0.00117 0.00428 -0.00110 0.00314 2.07498 A8 2.10675 -0.00054 -0.00169 0.00046 -0.00127 2.10548 A9 2.10366 -0.00057 -0.00202 0.00112 -0.00094 2.10272 A10 2.12931 0.00019 -0.00010 0.00046 0.00035 2.12966 A11 2.06715 0.00032 0.00188 -0.00091 0.00097 2.06812 A12 2.08673 -0.00052 -0.00178 0.00045 -0.00133 2.08540 A13 2.08438 0.00036 0.00215 -0.00088 0.00128 2.08566 A14 2.11918 -0.00032 -0.00240 0.00120 -0.00119 2.11799 A15 2.07959 -0.00005 0.00026 -0.00036 -0.00009 2.07950 A16 2.11712 -0.00034 -0.00126 0.00048 -0.00078 2.11634 A17 2.11399 0.00000 -0.00091 0.00095 0.00004 2.11402 A18 2.04973 0.00035 0.00218 -0.00121 0.00097 2.05070 A19 2.08146 -0.00002 -0.00105 0.00075 -0.00030 2.08116 A20 2.08343 -0.00001 0.00192 -0.00170 0.00022 2.08365 A21 2.11829 0.00003 -0.00088 0.00096 0.00009 2.11837 A22 2.09717 0.00042 0.00230 -0.00132 0.00098 2.09816 A23 2.08881 -0.00027 -0.00061 -0.00002 -0.00063 2.08818 A24 2.09720 -0.00015 -0.00169 0.00134 -0.00035 2.09685 A25 2.09948 0.00009 -0.00037 0.00052 0.00015 2.09963 A26 2.06488 0.00011 0.00447 -0.00362 0.00085 2.06574 A27 2.11882 -0.00020 -0.00410 0.00310 -0.00100 2.11782 A28 2.07401 0.00185 0.00111 0.00270 0.00381 2.07782 A29 1.91908 -0.00040 -0.00059 -0.00019 -0.00075 1.91833 A30 2.15558 0.00093 0.00072 0.00172 0.00246 2.15804 A31 2.20764 -0.00043 0.00036 -0.00121 -0.00083 2.20681 A32 1.97695 -0.00002 0.00008 -0.00017 -0.00009 1.97685 A33 1.87202 0.00042 0.00082 -0.00003 0.00078 1.87280 A34 1.87576 -0.00043 -0.00058 -0.00043 -0.00101 1.87475 A35 1.94518 -0.00029 -0.00030 0.00029 -0.00001 1.94517 A36 1.94737 0.00032 0.00013 0.00013 0.00026 1.94763 A37 1.83920 -0.00001 -0.00015 0.00022 0.00006 1.83927 A38 1.92291 -0.00002 -0.00004 -0.00004 -0.00008 1.92283 A39 1.94116 -0.00008 -0.00009 0.00006 -0.00003 1.94113 A40 1.94019 0.00009 0.00011 -0.00001 0.00010 1.94029 A41 1.89045 0.00004 0.00004 -0.00000 0.00003 1.89048 A42 1.89126 -0.00003 -0.00003 -0.00002 -0.00005 1.89121 A43 1.87608 -0.00000 0.00001 0.00001 0.00002 1.87610 D1 -3.10980 -0.00070 -0.01816 -0.00478 -0.02294 -3.13273 D2 -0.01439 0.00087 0.01569 0.00709 0.02278 0.00838 D3 -1.00642 -0.00091 -0.02020 -0.00364 -0.02384 -1.03026 D4 2.08899 0.00066 0.01365 0.00823 0.02187 2.11086 D5 1.07393 -0.00080 -0.01698 -0.00585 -0.02283 1.05110 D6 -2.11385 0.00077 0.01687 0.00602 0.02288 -2.09097 D7 -0.04705 0.00070 0.02182 -0.00135 0.02047 -0.02658 D8 3.09337 0.00067 0.02124 -0.00126 0.01999 3.11336 D9 3.14064 -0.00087 -0.01197 -0.01319 -0.02516 3.11548 D10 -0.00212 -0.00090 -0.01254 -0.01309 -0.02564 -0.02776 D11 3.13405 -0.00011 -0.00117 0.00002 -0.00115 3.13290 D12 0.00037 -0.00006 -0.00513 0.00443 -0.00070 -0.00033 D13 -0.00636 -0.00008 -0.00059 -0.00008 -0.00067 -0.00703 D14 -3.14004 -0.00003 -0.00455 0.00434 -0.00022 -3.14026 D15 -3.13571 0.00004 -0.00226 0.00182 -0.00044 -3.13616 D16 0.00333 0.00006 -0.00144 0.00242 0.00098 0.00430 D17 0.00474 0.00001 -0.00281 0.00191 -0.00091 0.00383 D18 -3.13941 0.00003 -0.00200 0.00252 0.00051 -3.13890 D19 0.00315 0.00009 0.00335 -0.00160 0.00175 0.00490 D20 3.06924 0.00023 0.00353 0.00199 0.00552 3.07475 D21 3.13701 0.00004 0.00722 -0.00591 0.00130 3.13831 D22 -0.08009 0.00018 0.00739 -0.00232 0.00507 -0.07502 D23 0.00176 -0.00004 -0.00266 0.00144 -0.00122 0.00054 D24 3.13991 -0.00007 -0.00577 0.00399 -0.00178 3.13814 D25 -3.06700 -0.00016 -0.00271 -0.00211 -0.00482 -3.07183 D26 0.07115 -0.00019 -0.00581 0.00044 -0.00537 0.06577 D27 1.13104 -0.00018 0.01073 -0.01305 -0.00232 1.12872 D28 -2.08324 -0.00007 0.01077 -0.00953 0.00124 -2.08200 D29 -0.00343 -0.00002 -0.00080 0.00042 -0.00038 -0.00381 D30 3.13903 -0.00000 0.00017 -0.00014 0.00002 3.13906 D31 -3.14151 0.00001 0.00236 -0.00218 0.00018 -3.14133 D32 0.00095 0.00003 0.00332 -0.00274 0.00059 0.00154 D33 0.00018 0.00003 0.00352 -0.00208 0.00144 0.00162 D34 -3.13877 0.00001 0.00267 -0.00270 -0.00003 -3.13880 D35 3.14090 0.00001 0.00255 -0.00152 0.00103 -3.14125 D36 0.00195 -0.00001 0.00171 -0.00214 -0.00044 0.00151 D37 -3.14026 -0.00118 -0.01593 -0.00455 -0.02051 3.12242 D38 -0.04112 0.00106 0.01972 0.00339 0.02314 -0.01798 D39 3.10017 0.00127 0.01925 0.00397 0.02321 3.12339 D40 -1.02930 0.00120 0.01951 0.00420 0.02371 -1.00559 D41 0.94097 0.00119 0.01945 0.00423 0.02367 0.96464 D42 0.00262 -0.00109 -0.01772 -0.00435 -0.02206 -0.01944 D43 2.15633 -0.00116 -0.01745 -0.00413 -0.02157 2.13476 D44 -2.15659 -0.00117 -0.01751 -0.00410 -0.02160 -2.17819 D45 3.13535 0.00023 0.00065 0.00017 0.00082 3.13617 D46 -1.05138 0.00022 0.00061 0.00018 0.00079 -1.05058 D47 1.03850 0.00023 0.00063 0.00023 0.00087 1.03937 D48 1.02240 -0.00010 -0.00025 0.00013 -0.00012 1.02228 D49 3.11887 -0.00011 -0.00029 0.00014 -0.00016 3.11871 D50 -1.07444 -0.00010 -0.00027 0.00019 -0.00008 -1.07452 D51 -1.02839 -0.00011 0.00005 -0.00042 -0.00037 -1.02875 D52 1.06808 -0.00012 0.00001 -0.00041 -0.00040 1.06768 D53 -3.12524 -0.00011 0.00003 -0.00036 -0.00032 -3.12556 Item Value Threshold Converged? Maximum Force 0.001845 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.061974 0.001800 NO RMS Displacement 0.020604 0.001200 NO Predicted change in Energy=-2.119441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228322 -0.034272 0.086780 2 6 0 -0.087352 -0.104650 1.593330 3 6 0 1.284510 -0.032301 2.197256 4 6 0 2.434592 0.066319 1.412176 5 6 0 3.675412 0.140303 2.025514 6 6 0 3.798159 0.112512 3.405583 7 6 0 2.651108 0.007536 4.188716 8 6 0 1.402746 -0.063482 3.591145 9 1 0 0.499912 -0.142750 4.181737 10 1 0 2.739671 -0.017136 5.267979 11 1 0 4.782657 0.168998 3.852604 12 8 0 4.852666 0.160012 1.273500 13 6 0 5.094485 1.225178 0.441157 14 6 0 6.427108 1.048381 -0.246365 15 6 0 6.761569 2.179871 -1.211185 16 1 0 7.734182 2.004452 -1.674224 17 1 0 6.014547 2.258074 -2.002025 18 1 0 6.794830 3.140206 -0.695567 19 1 0 7.186521 0.951648 0.535635 20 1 0 6.407826 0.079063 -0.753730 21 8 0 4.338810 2.145683 0.303657 22 1 0 2.378243 0.094034 0.333194 23 8 0 -1.067792 -0.217308 2.302433 24 1 0 -1.284137 -0.092079 -0.168432 25 1 0 0.190584 0.898201 -0.300218 26 1 0 0.306394 -0.857850 -0.393817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514767 0.000000 3 C 2.596685 1.500655 0.000000 4 C 2.976224 2.534215 1.395982 0.000000 5 C 4.362145 3.795415 2.403268 1.386106 0.000000 6 C 5.220014 4.292856 2.792751 2.415599 1.385795 7 C 5.011860 3.774622 2.415593 2.785589 2.397137 8 C 3.865464 2.492659 1.399243 2.414427 2.767262 9 H 4.160621 2.654464 2.136811 3.384844 3.848794 10 H 5.971105 4.637107 3.398097 3.868753 3.378457 11 H 6.271575 5.375517 3.875272 3.388161 2.136603 12 O 5.221350 4.957430 3.690805 2.423858 1.397083 13 C 5.481248 5.472419 4.379617 3.059552 2.387658 14 C 6.751139 6.866742 5.795297 4.433439 3.682102 15 C 7.446188 7.745453 6.819776 5.483780 4.915325 16 H 8.405892 8.735079 7.793266 6.431787 5.799718 17 H 6.970752 7.466071 6.727037 5.410789 5.116404 18 H 7.746873 7.945600 6.985474 5.736117 5.112188 19 H 7.493558 7.425880 6.209901 4.912530 3.899475 20 H 6.690124 6.908673 5.913466 4.525251 3.897953 21 O 5.065366 5.130122 4.202151 3.029622 2.725149 22 H 2.621329 2.776072 2.164934 1.080808 2.132776 23 O 2.376410 1.215229 2.361909 3.624872 4.764719 24 H 1.087759 2.129849 3.492563 4.043805 5.428123 25 H 1.093049 2.160668 2.880952 2.942771 4.257637 26 H 1.093242 2.161273 2.889966 2.940226 4.266117 6 7 8 9 10 6 C 0.000000 7 C 1.392855 0.000000 8 C 2.409027 1.385836 0.000000 9 H 3.397942 2.156451 1.081754 0.000000 10 H 2.146095 1.083172 2.145061 2.492433 0.000000 11 H 1.082707 2.163919 3.397971 4.306672 2.492333 12 O 2.379079 3.656308 4.162136 5.243661 4.522387 13 C 3.421448 4.636480 5.021156 6.080565 5.512414 14 C 4.596079 5.917050 6.419263 7.493900 6.718668 15 C 5.862620 7.125577 7.537372 8.584086 7.936124 16 H 6.698966 8.012452 8.490438 9.551829 8.787840 17 H 6.225595 7.396142 7.611957 8.626360 8.291825 18 H 5.913239 7.130236 7.596979 8.613472 7.872547 19 H 4.519042 5.899688 6.619568 7.694316 6.565675 20 H 4.910332 6.208528 6.629410 7.701395 7.051637 21 O 3.748070 4.744859 4.930360 5.917226 5.646195 22 H 3.384682 3.866133 3.404504 4.288995 4.949251 23 O 5.000320 4.175983 2.790699 2.448477 4.830249 24 H 6.216524 5.872036 4.621101 4.702060 6.763964 25 H 5.231144 5.195959 4.187706 4.611636 6.191971 26 H 5.250664 5.219788 4.208674 4.635140 6.219612 11 12 13 14 15 11 H 0.000000 12 O 2.580069 0.000000 13 C 3.584790 1.373263 0.000000 14 C 4.503229 2.361791 1.509910 0.000000 15 C 5.796693 3.727921 2.533937 1.524143 0.000000 16 H 6.528875 4.515991 3.471326 2.159004 1.091400 17 H 6.337071 4.059668 2.807584 2.171614 1.090682 18 H 5.793338 4.065806 2.801900 2.170883 1.090510 19 H 4.170537 2.572549 2.111956 1.094344 2.177268 20 H 4.885445 2.556313 2.113338 1.094243 2.178943 21 O 4.086478 2.268817 1.198866 2.422310 2.857565 22 H 4.262988 2.647885 2.944335 4.199997 5.094052 23 O 6.064653 6.021037 6.596875 8.016973 8.910155 24 H 7.283054 6.308967 6.541680 7.795513 8.425109 25 H 6.234164 4.975593 4.970392 6.238565 6.756507 26 H 6.254873 4.948189 5.287911 6.412379 7.180886 16 17 18 19 20 16 H 0.000000 17 H 1.768877 0.000000 18 H 1.769205 1.758929 0.000000 19 H 2.508347 3.085449 2.541469 0.000000 20 H 2.512699 2.541850 3.086057 1.740756 0.000000 21 O 3.931986 2.852525 2.831883 3.096610 3.109632 22 H 6.030382 4.833117 5.462943 4.888355 4.173627 23 O 9.910841 8.649589 9.059896 8.521837 8.081635 24 H 9.380455 7.883912 8.717525 8.563709 7.716097 25 H 7.747100 6.218034 6.985625 7.045895 6.287349 26 H 8.062521 6.699129 7.627274 7.174560 6.183430 21 22 23 24 25 21 O 0.000000 22 H 2.837949 0.000000 23 O 6.229780 3.981205 0.000000 24 H 6.070253 3.701256 2.483477 0.000000 25 H 4.373632 2.415316 3.098655 1.781242 0.000000 26 H 5.076225 2.393155 3.093291 1.779605 1.762353 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 2.540889 -2.463882 -0.289156 2 6 0 2.996213 -1.045410 -0.015046 3 6 0 1.980073 0.058695 -0.034468 4 6 0 0.635853 -0.177562 -0.327762 5 6 0 -0.260322 0.879846 -0.320892 6 6 0 0.153121 2.170969 -0.033674 7 6 0 1.495531 2.407721 0.252559 8 6 0 2.403570 1.360818 0.253637 9 1 0 3.449668 1.523550 0.475875 10 1 0 1.826233 3.414762 0.475639 11 1 0 -0.572171 2.974814 -0.039949 12 8 0 -1.596297 0.696587 -0.686170 13 6 0 -2.394609 -0.109528 0.087605 14 6 0 -3.794939 -0.140061 -0.476286 15 6 0 -4.742293 -1.036082 0.312813 16 1 0 -5.738014 -1.016614 -0.133632 17 1 0 -4.391628 -2.068799 0.323615 18 1 0 -4.824064 -0.706818 1.349206 19 1 0 -4.155234 0.892752 -0.509048 20 1 0 -3.720259 -0.454716 -1.521649 21 8 0 -2.006769 -0.689260 1.062679 22 1 0 0.275751 -1.171326 -0.553386 23 8 0 4.164327 -0.803995 0.217352 24 1 0 3.401809 -3.125675 -0.225397 25 1 0 1.784936 -2.776942 0.435608 26 1 0 2.094364 -2.544783 -1.283765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3268805 0.3576826 0.2957794 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 841.8165747042 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= 1.69D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001097 0.000282 -0.001138 Ang= 0.18 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) = -652.287654178 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000085014 0.000154300 -0.000034837 2 6 -0.000263847 -0.000404861 -0.000254073 3 6 -0.000248102 0.000090279 0.000641558 4 6 0.000045076 0.000177401 -0.000494172 5 6 0.000333248 -0.000450768 0.000525663 6 6 0.000021497 0.000041511 -0.000147933 7 6 -0.000161479 -0.000057295 -0.000132716 8 6 0.000105827 0.000132469 -0.000216691 9 1 -0.000018799 -0.000017327 0.000112107 10 1 0.000032455 0.000014603 -0.000049632 11 1 0.000015734 -0.000086945 0.000008218 12 8 0.000132878 0.000552171 0.000010715 13 6 -0.000084876 -0.000280449 -0.000220167 14 6 -0.000040380 0.000010097 0.000075833 15 6 0.000000559 0.000007203 -0.000001856 16 1 0.000001537 -0.000004138 0.000002777 17 1 0.000001301 -0.000004626 0.000005654 18 1 0.000000150 -0.000004747 -0.000000720 19 1 0.000013965 -0.000006533 -0.000013455 20 1 0.000009440 -0.000009380 0.000002843 21 8 0.000040346 0.000113942 -0.000008098 22 1 -0.000069818 -0.000070965 0.000295183 23 8 0.000252372 0.000115001 -0.000063815 24 1 0.000051519 0.000002685 0.000004116 25 1 -0.000022040 0.000004201 -0.000046572 26 1 -0.000063550 -0.000017831 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641558 RMS 0.000179713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481607 RMS 0.000107568 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= -2.12D-04 DEPred=-2.12D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 4.2426D-01 2.9204D-01 Trust test= 1.00D+00 RLast= 9.73D-02 DXMaxT set to 2.92D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00447 0.00562 0.00638 0.00694 0.00814 Eigenvalues --- 0.01353 0.01708 0.02057 0.02131 0.02172 Eigenvalues --- 0.02215 0.02221 0.02225 0.02240 0.02247 Eigenvalues --- 0.02451 0.03848 0.04496 0.05239 0.05568 Eigenvalues --- 0.05641 0.07185 0.07397 0.09696 0.13125 Eigenvalues --- 0.14337 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16040 0.16262 Eigenvalues --- 0.21401 0.21891 0.22757 0.23480 0.23945 Eigenvalues --- 0.24765 0.24973 0.25000 0.25003 0.25335 Eigenvalues --- 0.29005 0.29976 0.30973 0.31461 0.33172 Eigenvalues --- 0.34322 0.34342 0.34474 0.34487 0.34649 Eigenvalues --- 0.34730 0.34754 0.35083 0.35630 0.35781 Eigenvalues --- 0.35839 0.36741 0.42626 0.43244 0.44737 Eigenvalues --- 0.46776 0.46928 0.47608 0.49751 0.51568 Eigenvalues --- 0.97240 1.05468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.39672762D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99184 0.02847 -0.02032 Iteration 1 RMS(Cart)= 0.00839276 RMS(Int)= 0.00004216 Iteration 2 RMS(Cart)= 0.00005744 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86249 0.00009 -0.00002 0.00026 0.00024 2.86273 R2 2.05557 -0.00005 0.00000 -0.00013 -0.00013 2.05544 R3 2.06556 0.00001 0.00001 0.00003 0.00004 2.06560 R4 2.06593 -0.00002 0.00000 -0.00003 -0.00003 2.06589 R5 2.83583 0.00029 -0.00001 0.00099 0.00098 2.83681 R6 2.29645 -0.00025 -0.00001 -0.00032 -0.00033 2.29612 R7 2.63802 0.00028 -0.00010 0.00025 0.00015 2.63817 R8 2.64419 -0.00018 0.00009 0.00001 0.00010 2.64429 R9 2.61936 0.00035 -0.00002 0.00072 0.00070 2.62006 R10 2.04243 -0.00029 0.00004 -0.00073 -0.00069 2.04175 R11 2.61877 -0.00025 0.00001 -0.00050 -0.00049 2.61829 R12 2.64010 0.00015 0.00001 0.00044 0.00045 2.64055 R13 2.63211 0.00004 0.00002 0.00015 0.00017 2.63228 R14 2.04602 0.00001 -0.00000 0.00001 0.00001 2.04603 R15 2.61885 -0.00004 -0.00003 -0.00026 -0.00029 2.61856 R16 2.04690 -0.00005 0.00000 -0.00013 -0.00012 2.04677 R17 2.04422 0.00008 -0.00001 0.00019 0.00018 2.04440 R18 2.59509 -0.00005 0.00001 0.00001 0.00002 2.59511 R19 2.85332 -0.00004 -0.00001 -0.00019 -0.00020 2.85312 R20 2.26553 0.00006 0.00001 0.00011 0.00012 2.26564 R21 2.88021 -0.00001 0.00000 -0.00002 -0.00002 2.88019 R22 2.06801 0.00000 -0.00000 0.00002 0.00002 2.06803 R23 2.06782 0.00001 0.00000 0.00001 0.00001 2.06784 R24 2.06245 0.00000 -0.00000 -0.00000 -0.00000 2.06245 R25 2.06109 -0.00001 0.00000 -0.00001 -0.00001 2.06108 R26 2.06076 -0.00000 0.00000 -0.00001 -0.00001 2.06075 A1 1.89781 -0.00002 0.00010 0.00023 0.00033 1.89813 A2 1.93489 0.00008 -0.00003 0.00026 0.00024 1.93513 A3 1.93553 0.00001 -0.00008 -0.00003 -0.00011 1.93543 A4 1.91161 -0.00003 0.00002 -0.00015 -0.00013 1.91149 A5 1.90876 -0.00003 0.00002 -0.00042 -0.00040 1.90836 A6 1.87504 -0.00000 -0.00003 0.00009 0.00006 1.87510 A7 2.07498 0.00033 -0.00016 0.00078 0.00060 2.07559 A8 2.10548 -0.00005 0.00007 0.00003 0.00008 2.10557 A9 2.10272 -0.00028 0.00007 -0.00081 -0.00075 2.10197 A10 2.12966 -0.00005 0.00000 -0.00024 -0.00024 2.12942 A11 2.06812 0.00019 -0.00007 0.00054 0.00047 2.06859 A12 2.08540 -0.00014 0.00007 -0.00030 -0.00023 2.08517 A13 2.08566 0.00008 -0.00008 0.00018 0.00010 2.08577 A14 2.11799 -0.00013 0.00009 -0.00049 -0.00040 2.11759 A15 2.07950 0.00005 -0.00001 0.00031 0.00030 2.07980 A16 2.11634 -0.00009 0.00005 -0.00012 -0.00007 2.11627 A17 2.11402 -0.00005 0.00003 -0.00011 -0.00008 2.11394 A18 2.05070 0.00015 -0.00008 0.00039 0.00031 2.05101 A19 2.08116 -0.00005 0.00004 -0.00017 -0.00013 2.08103 A20 2.08365 0.00003 -0.00006 -0.00010 -0.00016 2.08348 A21 2.11837 0.00002 0.00003 0.00026 0.00029 2.11866 A22 2.09816 0.00020 -0.00008 0.00041 0.00033 2.09849 A23 2.08818 -0.00014 0.00003 -0.00054 -0.00051 2.08766 A24 2.09685 -0.00006 0.00006 0.00012 0.00018 2.09703 A25 2.09963 0.00000 0.00001 -0.00001 0.00000 2.09963 A26 2.06574 0.00008 -0.00015 -0.00009 -0.00024 2.06549 A27 2.11782 -0.00009 0.00014 0.00010 0.00024 2.11806 A28 2.07782 0.00048 -0.00007 0.00195 0.00188 2.07970 A29 1.91833 -0.00014 0.00003 -0.00050 -0.00048 1.91785 A30 2.15804 0.00016 -0.00004 0.00063 0.00058 2.15863 A31 2.20681 -0.00002 -0.00000 -0.00015 -0.00016 2.20665 A32 1.97685 0.00000 -0.00000 0.00004 0.00004 1.97689 A33 1.87280 0.00001 -0.00003 0.00027 0.00024 1.87304 A34 1.87475 -0.00000 0.00003 -0.00014 -0.00011 1.87464 A35 1.94517 -0.00001 0.00001 -0.00007 -0.00006 1.94512 A36 1.94763 0.00000 -0.00001 0.00001 0.00000 1.94763 A37 1.83927 -0.00001 0.00000 -0.00011 -0.00011 1.83916 A38 1.92283 -0.00001 0.00000 -0.00004 -0.00004 1.92279 A39 1.94113 -0.00001 0.00000 -0.00005 -0.00004 1.94109 A40 1.94029 0.00000 -0.00000 0.00002 0.00001 1.94030 A41 1.89048 0.00001 -0.00000 0.00003 0.00003 1.89051 A42 1.89121 0.00000 0.00000 0.00001 0.00001 1.89123 A43 1.87610 0.00000 -0.00000 0.00003 0.00003 1.87614 D1 -3.13273 0.00005 0.00078 0.00735 0.00813 -3.12461 D2 0.00838 -0.00005 -0.00070 -0.00254 -0.00324 0.00515 D3 -1.03026 0.00005 0.00085 0.00748 0.00833 -1.02193 D4 2.11086 -0.00006 -0.00062 -0.00241 -0.00304 2.10782 D5 1.05110 0.00010 0.00074 0.00774 0.00848 1.05958 D6 -2.09097 -0.00001 -0.00073 -0.00215 -0.00288 -2.09385 D7 -0.02658 -0.00008 -0.00088 -0.00898 -0.00985 -0.03643 D8 3.11336 -0.00007 -0.00085 -0.00876 -0.00961 3.10374 D9 3.11548 0.00003 0.00059 0.00090 0.00149 3.11697 D10 -0.02776 0.00003 0.00062 0.00111 0.00172 -0.02604 D11 3.13290 0.00002 0.00005 0.00086 0.00091 3.13381 D12 -0.00033 0.00000 0.00017 0.00085 0.00103 0.00070 D13 -0.00703 0.00002 0.00002 0.00065 0.00067 -0.00636 D14 -3.14026 0.00000 0.00015 0.00064 0.00079 -3.13947 D15 -3.13616 -0.00004 0.00008 -0.00116 -0.00108 -3.13724 D16 0.00430 -0.00000 0.00004 0.00023 0.00027 0.00457 D17 0.00383 -0.00003 0.00010 -0.00095 -0.00086 0.00297 D18 -3.13890 0.00000 0.00006 0.00044 0.00050 -3.13840 D19 0.00490 0.00000 -0.00012 -0.00020 -0.00033 0.00457 D20 3.07475 0.00008 -0.00016 0.00259 0.00243 3.07718 D21 3.13831 0.00002 -0.00025 -0.00020 -0.00044 3.13787 D22 -0.07502 0.00009 -0.00028 0.00259 0.00231 -0.07271 D23 0.00054 -0.00001 0.00010 0.00005 0.00015 0.00068 D24 3.13814 -0.00003 0.00020 -0.00051 -0.00031 3.13783 D25 -3.07183 -0.00007 0.00013 -0.00262 -0.00250 -3.07432 D26 0.06577 -0.00009 0.00023 -0.00319 -0.00295 0.06282 D27 1.12872 -0.00023 -0.00033 -0.01445 -0.01478 1.11394 D28 -2.08200 -0.00017 -0.00036 -0.01178 -0.01214 -2.09414 D29 -0.00381 -0.00001 0.00003 -0.00035 -0.00032 -0.00413 D30 3.13906 0.00000 -0.00001 -0.00003 -0.00003 3.13902 D31 -3.14133 0.00001 -0.00008 0.00022 0.00014 -3.14119 D32 0.00154 0.00002 -0.00011 0.00055 0.00043 0.00197 D33 0.00162 0.00003 -0.00013 0.00081 0.00068 0.00230 D34 -3.13880 -0.00001 -0.00009 -0.00063 -0.00071 -3.13951 D35 -3.14125 0.00002 -0.00009 0.00048 0.00039 -3.14086 D36 0.00151 -0.00002 -0.00005 -0.00095 -0.00101 0.00051 D37 3.12242 -0.00001 0.00068 -0.00509 -0.00441 3.11801 D38 -0.01798 0.00004 -0.00083 0.00570 0.00487 -0.01310 D39 3.12339 0.00003 -0.00081 0.00548 0.00466 3.12805 D40 -1.00559 0.00002 -0.00083 0.00561 0.00478 -1.00081 D41 0.96464 0.00002 -0.00082 0.00554 0.00472 0.96936 D42 -0.01944 -0.00003 0.00076 -0.00569 -0.00494 -0.02438 D43 2.13476 -0.00003 0.00074 -0.00556 -0.00482 2.12995 D44 -2.17819 -0.00003 0.00074 -0.00563 -0.00488 -2.18307 D45 3.13617 0.00000 -0.00003 0.00017 0.00014 3.13631 D46 -1.05058 0.00000 -0.00003 0.00015 0.00012 -1.05046 D47 1.03937 0.00000 -0.00003 0.00017 0.00014 1.03951 D48 1.02228 -0.00001 0.00001 -0.00016 -0.00015 1.02213 D49 3.11871 -0.00001 0.00001 -0.00018 -0.00017 3.11854 D50 -1.07452 -0.00001 0.00001 -0.00016 -0.00015 -1.07468 D51 -1.02875 0.00001 0.00000 0.00001 0.00002 -1.02874 D52 1.06768 0.00000 0.00000 -0.00001 -0.00000 1.06767 D53 -3.12556 0.00001 0.00000 0.00002 0.00002 -3.12554 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.027678 0.001800 NO RMS Displacement 0.008396 0.001200 NO Predicted change in Energy=-6.985050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226641 -0.026580 0.086223 2 6 0 -0.085611 -0.109435 1.592259 3 6 0 1.285846 -0.035324 2.198181 4 6 0 2.436718 0.064509 1.414272 5 6 0 3.677261 0.139025 2.028939 6 6 0 3.798628 0.110958 3.408866 7 6 0 2.650692 0.004986 4.190728 8 6 0 1.402968 -0.066344 3.592223 9 1 0 0.499542 -0.147041 4.181891 10 1 0 2.738603 -0.019912 5.269972 11 1 0 4.782747 0.167573 3.856715 12 8 0 4.855203 0.162837 1.277680 13 6 0 5.089745 1.221088 0.434489 14 6 0 6.427864 1.050585 -0.243652 15 6 0 6.758560 2.177637 -1.214922 16 1 0 7.735359 2.006953 -1.670864 17 1 0 6.015628 2.243600 -2.010706 18 1 0 6.780690 3.142030 -0.706339 19 1 0 7.183503 0.966029 0.543410 20 1 0 6.419758 0.077381 -0.743846 21 8 0 4.329303 2.136506 0.289011 22 1 0 2.381016 0.092842 0.335636 23 8 0 -1.066295 -0.221544 2.300814 24 1 0 -1.282515 -0.079257 -0.169573 25 1 0 0.195024 0.907602 -0.293646 26 1 0 0.305334 -0.848059 -0.400926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514893 0.000000 3 C 2.597703 1.501175 0.000000 4 C 2.977498 2.534577 1.396061 0.000000 5 C 4.363717 3.796265 2.403728 1.386476 0.000000 6 C 5.221271 4.293710 2.793068 2.415649 1.385538 7 C 5.012684 3.775246 2.415507 2.785324 2.396902 8 C 3.866425 2.493507 1.399297 2.414380 2.767389 9 H 4.161292 2.655186 2.136788 3.384837 3.849017 10 H 5.971933 4.637863 3.398036 3.868422 3.377963 11 H 6.272821 5.376374 3.875593 3.388215 2.136277 12 O 5.223083 4.958299 3.691463 2.424334 1.397320 13 C 5.471922 5.467635 4.377080 3.055520 2.389193 14 C 6.749188 6.865971 5.795006 4.432866 3.682584 15 C 7.439394 7.742973 6.818876 5.482362 4.916602 16 H 8.403336 8.734680 7.793370 6.431699 5.800505 17 H 6.965397 7.466140 6.728971 5.411793 5.120149 18 H 7.731167 7.937359 6.980338 5.730464 5.111855 19 H 7.490296 7.422717 6.206717 4.909492 3.896725 20 H 6.698839 6.914631 5.918216 4.530149 3.900440 21 O 5.047445 5.121930 4.198143 3.023452 2.728084 22 H 2.622278 2.775656 2.164462 1.080445 2.132994 23 O 2.376436 1.215056 2.361732 3.624760 4.765003 24 H 1.087692 2.130150 3.493517 4.044988 5.429592 25 H 1.093068 2.160962 2.878923 2.941595 4.255712 26 H 1.093224 2.161294 2.894356 2.944575 4.271823 6 7 8 9 10 6 C 0.000000 7 C 1.392944 0.000000 8 C 2.409199 1.385680 0.000000 9 H 3.398249 2.156533 1.081850 0.000000 10 H 2.145808 1.083106 2.144976 2.492685 0.000000 11 H 1.082712 2.164176 3.398173 4.307037 2.492182 12 O 2.379285 3.656587 4.162638 5.244259 4.522365 13 C 3.427287 4.640820 5.022060 6.081510 5.518138 14 C 4.597464 5.918110 6.419583 7.494314 6.719870 15 C 5.866156 7.128537 7.538333 8.585163 7.939970 16 H 6.700471 8.013736 8.491043 9.552564 8.789252 17 H 6.231774 7.402159 7.616120 8.630795 8.298834 18 H 5.917348 7.132965 7.595472 8.611946 7.877350 19 H 4.516566 5.896856 6.616316 7.691087 6.562744 20 H 4.910853 6.209760 6.632521 7.704688 7.051693 21 O 3.757388 4.752316 4.932261 5.919137 5.656009 22 H 3.384479 3.865511 3.404009 4.288492 4.948561 23 O 5.000581 4.176012 2.790893 2.448641 4.830508 24 H 6.217669 5.872770 4.622022 4.702718 6.764729 25 H 5.227734 5.191784 4.184217 4.608192 6.187401 26 H 5.257122 5.226057 4.214394 4.640189 6.226212 11 12 13 14 15 11 H 0.000000 12 O 2.580057 0.000000 13 C 3.593852 1.373272 0.000000 14 C 4.505455 2.361315 1.509804 0.000000 15 C 5.802215 3.727634 2.533868 1.524130 0.000000 16 H 6.531108 4.515526 3.471220 2.158962 1.091399 17 H 6.344802 4.060744 2.807448 2.171566 1.090674 18 H 5.801778 4.064410 2.801929 2.170877 1.090504 19 H 4.168831 2.570069 2.112047 1.094352 2.177224 20 H 4.883964 2.557676 2.113166 1.094251 2.178939 21 O 4.100100 2.269231 1.198927 2.422170 2.857410 22 H 4.262851 2.648387 2.935971 4.198788 5.090530 23 O 6.064943 6.021519 6.592510 8.015924 8.907572 24 H 7.284182 6.310684 6.531575 7.793071 8.416959 25 H 6.230597 4.974034 4.958503 6.234680 6.748463 26 H 6.261489 4.953881 5.279193 6.412094 7.173671 16 17 18 19 20 16 H 0.000000 17 H 1.768889 0.000000 18 H 1.769209 1.758940 0.000000 19 H 2.508202 3.085389 2.541479 0.000000 20 H 2.512651 2.541802 3.086057 1.740698 0.000000 21 O 3.931807 2.853744 2.830388 3.095350 3.110754 22 H 6.029830 4.831302 5.453475 4.885644 4.180546 23 O 9.910073 8.649842 9.051617 8.518097 8.087046 24 H 9.377003 7.877075 8.699429 8.560048 7.725240 25 H 7.743510 6.213905 6.966633 7.038673 6.295972 26 H 8.060341 6.690082 7.612117 7.175786 6.193563 21 22 23 24 25 21 O 0.000000 22 H 2.823926 0.000000 23 O 6.222559 3.980542 0.000000 24 H 6.050818 3.702203 2.483910 0.000000 25 H 4.352236 2.416276 3.097922 1.781124 0.000000 26 H 5.057269 2.395052 3.094073 1.779282 1.762392 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 2.534393 -2.466398 -0.285078 2 6 0 2.994085 -1.047332 -0.020814 3 6 0 1.979687 0.059144 -0.036082 4 6 0 0.634618 -0.174132 -0.328243 5 6 0 -0.259909 0.885135 -0.318670 6 6 0 0.156093 2.174727 -0.029514 7 6 0 1.499342 2.408347 0.255786 8 6 0 2.405514 1.360033 0.254421 9 1 0 3.452350 1.520527 0.475273 10 1 0 1.831698 3.414449 0.480318 11 1 0 -0.567795 2.979854 -0.034005 12 8 0 -1.597494 0.704106 -0.680057 13 6 0 -2.392297 -0.114158 0.084540 14 6 0 -3.795728 -0.132683 -0.471828 15 6 0 -4.741775 -1.035702 0.310811 16 1 0 -5.739821 -1.007164 -0.129917 17 1 0 -4.394500 -2.069603 0.306319 18 1 0 -4.816817 -0.719605 1.351797 19 1 0 -4.152858 0.901608 -0.489383 20 1 0 -3.727798 -0.434035 -1.521570 21 8 0 -2.002326 -0.704186 1.052639 22 1 0 0.272903 -1.166693 -0.554839 23 8 0 4.162343 -0.808112 0.212225 24 1 0 3.393198 -3.130472 -0.217739 25 1 0 1.778016 -2.772601 0.442199 26 1 0 2.087095 -2.552604 -1.278875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3250819 0.3580965 0.2957560 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 841.8173204032 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-1704971/385058/Gau-34065.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001158 -0.000127 0.000327 Ang= -0.14 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) = -652.287655883 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.000067739 -0.000290967 -0.000023499 2 6 -0.000076686 0.001089304 -0.000084848 3 6 -0.000139390 -0.000312397 0.000374171 4 6 0.000047600 0.000096371 -0.000133365 5 6 0.000133363 -0.000114097 -0.000112167 6 6 0.000110992 -0.000032466 -0.000090515 7 6 -0.000030760 -0.000014432 -0.000096634 8 6 -0.000106782 -0.000025630 -0.000280508 9 1 0.000047486 0.000020532 0.000109431 10 1 0.000003432 0.000010639 0.000000098 11 1 -0.000004514 -0.000053877 0.000043793 12 8 -0.000109999 0.000222187 -0.000005093 13 6 0.000418376 0.000419140 0.000868316 14 6 -0.000164808 -0.000209741 -0.000277315 15 6 -0.000006240 -0.000007880 -0.000020222 16 1 -0.000001201 -0.000002823 -0.000003255 17 1 0.000005508 0.000004469 -0.000008799 18 1 -0.000004873 -0.000007642 0.000005660 19 1 -0.000081538 0.000009608 0.000024824 20 1 0.000081476 -0.000020845 -0.000042702 21 8 -0.000151795 -0.000221997 -0.000334510 22 1 -0.000063043 -0.000080440 0.000078072 23 8 0.000057761 -0.000412643 -0.000006967 24 1 -0.000003257 -0.000024023 0.000046141 25 1 0.000002660 -0.000021139 0.000056873 26 1 -0.000031506 -0.000019212 -0.000086981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089304 RMS 0.000211304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267756 RMS 0.000096852 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= -1.70D-06 DEPred=-6.99D-06 R= 2.44D-01 Trust test= 2.44D-01 RLast= 3.20D-02 DXMaxT set to 2.92D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00322 0.00447 0.00592 0.00638 0.00919 Eigenvalues --- 0.01707 0.02046 0.02092 0.02171 0.02206 Eigenvalues --- 0.02214 0.02225 0.02230 0.02242 0.02395 Eigenvalues --- 0.03261 0.03889 0.05240 0.05374 0.05568 Eigenvalues --- 0.05642 0.07247 0.07395 0.09699 0.13324 Eigenvalues --- 0.14958 0.15858 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16023 0.16117 0.16448 Eigenvalues --- 0.21333 0.21891 0.22895 0.23470 0.23489 Eigenvalues --- 0.24267 0.24999 0.25003 0.25258 0.25878 Eigenvalues --- 0.28971 0.29976 0.30971 0.31478 0.32835 Eigenvalues --- 0.34322 0.34363 0.34486 0.34497 0.34650 Eigenvalues --- 0.34731 0.34754 0.35083 0.35630 0.35780 Eigenvalues --- 0.35843 0.36270 0.42640 0.43432 0.45091 Eigenvalues --- 0.46847 0.47161 0.47641 0.49200 0.52068 Eigenvalues --- 0.96922 1.05586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.70464725D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85700 0.90068 -0.19551 -0.56217 Iteration 1 RMS(Cart)= 0.00928235 RMS(Int)= 0.00003875 Iteration 2 RMS(Cart)= 0.00005730 RMS(Int)= 0.00001578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00002 0.00010 -0.00002 0.00008 2.86281 R2 2.05544 -0.00001 0.00008 -0.00015 -0.00007 2.05537 R3 2.06560 -0.00004 -0.00003 0.00004 0.00000 2.06560 R4 2.06589 0.00004 -0.00004 0.00006 0.00002 2.06591 R5 2.83681 0.00001 0.00126 -0.00058 0.00068 2.83749 R6 2.29612 -0.00001 -0.00036 0.00010 -0.00025 2.29587 R7 2.63817 0.00017 -0.00162 0.00146 -0.00015 2.63802 R8 2.64429 -0.00021 0.00189 -0.00162 0.00027 2.64456 R9 2.62006 0.00015 0.00028 0.00026 0.00053 2.62059 R10 2.04175 -0.00008 -0.00013 -0.00027 -0.00040 2.04135 R11 2.61829 -0.00010 -0.00010 -0.00026 -0.00036 2.61793 R12 2.64055 -0.00012 0.00113 -0.00084 0.00029 2.64084 R13 2.63228 0.00001 0.00048 -0.00027 0.00021 2.63250 R14 2.04603 0.00001 -0.00011 0.00011 0.00001 2.04603 R15 2.61856 0.00001 -0.00067 0.00034 -0.00033 2.61822 R16 2.04677 0.00000 -0.00005 -0.00002 -0.00007 2.04670 R17 2.04440 0.00002 -0.00009 0.00020 0.00010 2.04450 R18 2.59511 -0.00014 0.00097 -0.00096 0.00001 2.59512 R19 2.85312 0.00002 -0.00060 0.00045 -0.00015 2.85297 R20 2.26564 -0.00003 0.00038 -0.00029 0.00010 2.26574 R21 2.88019 0.00000 0.00003 -0.00004 -0.00001 2.88018 R22 2.06803 -0.00004 -0.00001 -0.00001 -0.00002 2.06801 R23 2.06784 0.00004 0.00004 -0.00000 0.00004 2.06788 R24 2.06245 0.00000 -0.00004 0.00003 -0.00000 2.06244 R25 2.06108 0.00000 0.00002 -0.00003 -0.00001 2.06107 R26 2.06075 -0.00000 0.00001 -0.00002 -0.00001 2.06075 A1 1.89813 -0.00009 0.00277 -0.00236 0.00040 1.89853 A2 1.93513 -0.00008 -0.00127 0.00108 -0.00020 1.93493 A3 1.93543 0.00015 -0.00092 0.00098 0.00006 1.93548 A4 1.91149 0.00005 0.00010 -0.00006 0.00005 1.91154 A5 1.90836 -0.00003 -0.00014 -0.00015 -0.00028 1.90808 A6 1.87510 -0.00001 -0.00057 0.00054 -0.00004 1.87506 A7 2.07559 0.00011 -0.00155 0.00165 0.00004 2.07563 A8 2.10557 -0.00002 0.00055 -0.00020 0.00029 2.10586 A9 2.10197 -0.00009 0.00121 -0.00144 -0.00029 2.10168 A10 2.12942 -0.00007 0.00039 -0.00041 -0.00001 2.12941 A11 2.06859 0.00009 -0.00102 0.00098 -0.00004 2.06855 A12 2.08517 -0.00003 0.00063 -0.00057 0.00005 2.08522 A13 2.08577 0.00004 -0.00098 0.00083 -0.00015 2.08562 A14 2.11759 -0.00009 0.00131 -0.00134 -0.00004 2.11755 A15 2.07980 0.00006 -0.00035 0.00053 0.00018 2.07998 A16 2.11627 -0.00007 0.00055 -0.00052 0.00004 2.11631 A17 2.11394 0.00019 0.00086 -0.00041 0.00045 2.11439 A18 2.05101 -0.00013 -0.00127 0.00086 -0.00042 2.05059 A19 2.08103 -0.00004 0.00073 -0.00072 0.00001 2.08104 A20 2.08348 0.00006 -0.00153 0.00126 -0.00028 2.08321 A21 2.11866 -0.00003 0.00081 -0.00055 0.00026 2.11893 A22 2.09849 0.00013 -0.00137 0.00143 0.00006 2.09854 A23 2.08766 -0.00007 0.00014 -0.00047 -0.00033 2.08734 A24 2.09703 -0.00006 0.00123 -0.00096 0.00027 2.09730 A25 2.09963 -0.00003 0.00045 -0.00045 -0.00001 2.09962 A26 2.06549 0.00014 -0.00334 0.00277 -0.00057 2.06492 A27 2.11806 -0.00010 0.00289 -0.00231 0.00058 2.11864 A28 2.07970 0.00027 0.00162 -0.00024 0.00138 2.08109 A29 1.91785 -0.00007 0.00002 -0.00021 -0.00027 1.91758 A30 2.15863 0.00007 0.00114 -0.00064 0.00041 2.15904 A31 2.20665 0.00001 -0.00093 0.00091 -0.00010 2.20655 A32 1.97689 0.00001 -0.00015 0.00018 0.00003 1.97692 A33 1.87304 -0.00008 -0.00017 0.00008 -0.00010 1.87294 A34 1.87464 0.00008 -0.00023 0.00039 0.00016 1.87480 A35 1.94512 0.00005 0.00027 -0.00025 0.00002 1.94513 A36 1.94763 -0.00006 0.00008 -0.00013 -0.00005 1.94758 A37 1.83916 -0.00000 0.00020 -0.00027 -0.00007 1.83909 A38 1.92279 -0.00000 -0.00002 -0.00000 -0.00003 1.92276 A39 1.94109 0.00002 0.00007 -0.00007 0.00000 1.94109 A40 1.94030 -0.00002 -0.00002 0.00000 -0.00002 1.94029 A41 1.89051 -0.00001 -0.00001 0.00002 0.00001 1.89051 A42 1.89123 0.00001 -0.00001 0.00003 0.00002 1.89124 A43 1.87614 0.00000 0.00000 0.00002 0.00002 1.87616 D1 -3.12461 -0.00014 -0.00222 0.00075 -0.00147 -3.12608 D2 0.00515 0.00017 0.00363 0.00170 0.00533 0.01048 D3 -1.02193 -0.00017 -0.00110 -0.00017 -0.00128 -1.02321 D4 2.10782 0.00013 0.00475 0.00078 0.00552 2.11335 D5 1.05958 -0.00013 -0.00326 0.00184 -0.00142 1.05816 D6 -2.09385 0.00017 0.00259 0.00279 0.00539 -2.08846 D7 -0.03643 0.00013 -0.00268 0.00179 -0.00089 -0.03733 D8 3.10374 0.00013 -0.00256 0.00183 -0.00073 3.10301 D9 3.11697 -0.00017 -0.00852 0.00084 -0.00768 3.10929 D10 -0.02604 -0.00017 -0.00841 0.00088 -0.00752 -0.03356 D11 3.13381 -0.00002 0.00004 0.00030 0.00035 3.13415 D12 0.00070 -0.00003 0.00393 -0.00317 0.00077 0.00146 D13 -0.00636 -0.00002 -0.00007 0.00026 0.00019 -0.00617 D14 -3.13947 -0.00003 0.00381 -0.00321 0.00061 -3.13886 D15 -3.13724 0.00000 0.00185 -0.00214 -0.00029 -3.13753 D16 0.00457 -0.00001 0.00200 -0.00166 0.00033 0.00490 D17 0.00297 0.00000 0.00196 -0.00210 -0.00013 0.00284 D18 -3.13840 -0.00001 0.00211 -0.00162 0.00049 -3.13791 D19 0.00457 0.00003 -0.00164 0.00142 -0.00022 0.00435 D20 3.07718 0.00001 0.00066 0.00025 0.00092 3.07810 D21 3.13787 0.00004 -0.00543 0.00480 -0.00063 3.13724 D22 -0.07271 0.00003 -0.00313 0.00364 0.00051 -0.07220 D23 0.00068 -0.00001 0.00144 -0.00124 0.00020 0.00089 D24 3.13783 -0.00003 0.00388 -0.00381 0.00007 3.13789 D25 -3.07432 -0.00001 -0.00086 -0.00008 -0.00094 -3.07526 D26 0.06282 -0.00003 0.00157 -0.00264 -0.00107 0.06175 D27 1.11394 -0.00017 -0.00929 -0.00384 -0.01313 1.10081 D28 -2.09414 -0.00018 -0.00700 -0.00501 -0.01201 -2.10615 D29 -0.00413 -0.00000 0.00047 -0.00062 -0.00015 -0.00428 D30 3.13902 0.00001 -0.00013 0.00016 0.00003 3.13905 D31 -3.14119 0.00001 -0.00200 0.00200 -0.00001 -3.14119 D32 0.00197 0.00002 -0.00260 0.00277 0.00017 0.00214 D33 0.00230 0.00001 -0.00217 0.00228 0.00011 0.00242 D34 -3.13951 0.00002 -0.00232 0.00179 -0.00053 -3.14004 D35 -3.14086 0.00000 -0.00157 0.00150 -0.00006 -3.14093 D36 0.00051 0.00001 -0.00172 0.00101 -0.00071 -0.00020 D37 3.11801 0.00025 -0.00060 0.00381 0.00320 3.12121 D38 -0.01310 -0.00016 -0.00088 -0.00158 -0.00245 -0.01556 D39 3.12805 -0.00024 -0.00037 -0.00297 -0.00335 3.12470 D40 -1.00081 -0.00022 -0.00026 -0.00312 -0.00337 -1.00418 D41 0.96936 -0.00022 -0.00021 -0.00320 -0.00342 0.96594 D42 -0.02438 0.00020 -0.00009 0.00259 0.00250 -0.02188 D43 2.12995 0.00021 0.00003 0.00245 0.00247 2.13242 D44 -2.18307 0.00021 0.00007 0.00236 0.00243 -2.18064 D45 3.13631 -0.00004 0.00002 -0.00016 -0.00014 3.13617 D46 -1.05046 -0.00004 0.00003 -0.00018 -0.00015 -1.05062 D47 1.03951 -0.00004 0.00007 -0.00020 -0.00014 1.03937 D48 1.02213 0.00002 0.00016 -0.00021 -0.00005 1.02207 D49 3.11854 0.00002 0.00017 -0.00023 -0.00006 3.11848 D50 -1.07468 0.00002 0.00020 -0.00025 -0.00004 -1.07472 D51 -1.02874 0.00002 -0.00032 0.00038 0.00006 -1.02868 D52 1.06767 0.00002 -0.00031 0.00036 0.00005 1.06772 D53 -3.12554 0.00002 -0.00028 0.00034 0.00006 -3.12548 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.032835 0.001800 NO RMS Displacement 0.009278 0.001200 NO Predicted change in Energy=-1.026782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222055 -0.018565 0.084367 2 6 0 -0.083330 -0.107500 1.590314 3 6 0 1.287410 -0.034777 2.198907 4 6 0 2.439466 0.068133 1.417282 5 6 0 3.679150 0.140745 2.034541 6 6 0 3.798088 0.108018 3.414384 7 6 0 2.648736 -0.001015 4.193940 8 6 0 1.402194 -0.070548 3.593175 9 1 0 0.497452 -0.154053 4.180529 10 1 0 2.735121 -0.029506 5.273182 11 1 0 4.781536 0.163328 3.863877 12 8 0 4.858834 0.168668 1.285876 13 6 0 5.088939 1.222317 0.435721 14 6 0 6.428273 1.053226 -0.240196 15 6 0 6.752641 2.172635 -1.222371 16 1 0 7.730707 2.003384 -1.676121 17 1 0 6.009761 2.226224 -2.019128 18 1 0 6.768637 3.142098 -0.723296 19 1 0 7.183999 0.980984 0.547997 20 1 0 6.426421 0.075105 -0.730819 21 8 0 4.322053 2.130559 0.279099 22 1 0 2.385460 0.100696 0.338889 23 8 0 -1.064199 -0.230368 2.296595 24 1 0 -1.277243 -0.072505 -0.173824 25 1 0 0.198350 0.918143 -0.290652 26 1 0 0.312528 -0.836780 -0.405435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514935 0.000000 3 C 2.598081 1.501533 0.000000 4 C 2.977898 2.534815 1.395981 0.000000 5 C 4.364396 3.796738 2.403798 1.386757 0.000000 6 C 5.221742 4.294076 2.793078 2.415753 1.385347 7 C 5.013017 3.775499 2.415472 2.785391 2.396843 8 C 3.866862 2.493913 1.399442 2.414472 2.767402 9 H 4.161080 2.654937 2.136606 3.384718 3.849074 10 H 5.972337 4.638239 3.398096 3.868450 3.377717 11 H 6.273253 5.376742 3.875601 3.388241 2.135939 12 O 5.224377 4.959228 3.691895 2.425019 1.397474 13 C 5.465335 5.463869 4.375013 3.052099 2.390299 14 C 6.743956 6.862873 5.793225 4.430375 3.683032 15 C 7.426661 7.735678 6.815171 5.477241 4.917560 16 H 8.392497 8.728379 7.790123 6.427408 5.801168 17 H 6.949769 7.456547 6.723433 5.404931 5.119883 18 H 7.714394 7.928564 6.976794 5.724775 5.114558 19 H 7.487568 7.421947 6.207015 4.909128 3.898689 20 H 6.698920 6.913600 5.916486 4.528818 3.898592 21 O 5.030464 5.112298 4.193257 3.015493 2.730249 22 H 2.622620 2.775668 2.164194 1.080236 2.133184 23 O 2.376556 1.214921 2.361750 3.624633 4.765056 24 H 1.087655 2.130453 3.494097 4.045408 5.430302 25 H 1.093069 2.160860 2.879585 2.943155 4.257562 26 H 1.093235 2.161381 2.894167 2.943643 4.271204 6 7 8 9 10 6 C 0.000000 7 C 1.393057 0.000000 8 C 2.409183 1.385504 0.000000 9 H 3.398508 2.156762 1.081904 0.000000 10 H 2.145680 1.083068 2.144948 2.493304 0.000000 11 H 1.082715 2.164437 3.398224 4.307479 2.492216 12 O 2.378951 3.656524 4.162837 5.244504 4.521951 13 C 3.432258 4.644927 5.023256 6.082741 5.523455 14 C 4.600788 5.920970 6.420208 7.494996 6.723765 15 C 5.872948 7.134649 7.539803 8.586745 7.948716 16 H 6.706053 8.018832 8.492158 9.553788 8.796666 17 H 6.237095 7.406706 7.615955 8.630586 8.305984 18 H 5.928760 7.143665 7.599455 8.616256 7.892152 19 H 4.521353 5.901342 6.618768 7.693732 6.568179 20 H 4.908352 6.207250 6.630308 7.702371 7.048735 21 O 3.767655 4.761258 4.934931 5.921839 5.667901 22 H 3.384412 3.865369 3.403897 4.288084 4.948380 23 O 5.000580 4.175932 2.791014 2.448220 4.830657 24 H 6.218264 5.873311 4.622733 4.702826 6.765410 25 H 5.228930 5.192380 4.184598 4.607659 6.187850 26 H 5.256691 5.225957 4.214661 4.640191 6.226342 11 12 13 14 15 11 H 0.000000 12 O 2.579166 0.000000 13 C 3.601140 1.373276 0.000000 14 C 4.510773 2.361033 1.509726 0.000000 15 C 5.813130 3.727423 2.533826 1.524125 0.000000 16 H 6.540259 4.515225 3.471149 2.158938 1.091398 17 H 6.354040 4.059707 2.807494 2.171561 1.090672 18 H 5.819260 4.065144 2.801832 2.170857 1.090500 19 H 4.175578 2.571131 2.111900 1.094343 2.177224 20 H 4.881051 2.556000 2.113236 1.094273 2.178915 21 O 4.114821 2.269526 1.198978 2.422081 2.857260 22 H 4.262704 2.649336 2.928516 4.193685 5.079639 23 O 6.064980 6.021885 6.590467 8.013742 8.902838 24 H 7.284740 6.311919 6.525057 7.787596 8.403519 25 H 6.231809 4.976672 4.953584 6.231592 6.737995 26 H 6.260932 4.953822 5.268921 6.403262 7.155349 16 17 18 19 20 16 H 0.000000 17 H 1.768889 0.000000 18 H 1.769216 1.758948 0.000000 19 H 2.508165 3.085383 2.541481 0.000000 20 H 2.512572 2.541783 3.086035 1.740663 0.000000 21 O 3.931664 2.852956 2.830861 3.095894 3.110175 22 H 6.020976 4.818057 5.439724 4.883094 4.180227 23 O 9.905680 8.642987 9.046910 8.518083 8.085044 24 H 9.365328 7.860644 8.681691 8.557071 7.725184 25 H 7.735223 6.202516 6.949951 7.036091 6.300264 26 H 8.044287 6.666668 7.590378 7.171500 6.190081 21 22 23 24 25 21 O 0.000000 22 H 2.806120 0.000000 23 O 6.217393 3.980247 0.000000 24 H 6.034132 3.702467 2.484608 0.000000 25 H 4.335839 2.418262 3.099508 1.781125 0.000000 26 H 5.034877 2.393727 3.092584 1.779081 1.762376 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 2.524762 -2.469880 -0.282472 2 6 0 2.989543 -1.051897 -0.021072 3 6 0 1.978337 0.058001 -0.034958 4 6 0 0.632051 -0.171235 -0.324315 5 6 0 -0.259107 0.891227 -0.313926 6 6 0 0.161591 2.179473 -0.026491 7 6 0 1.506254 2.408948 0.256055 8 6 0 2.408932 1.357860 0.253819 9 1 0 3.456947 1.514640 0.471992 10 1 0 1.841959 3.414198 0.479238 11 1 0 -0.559878 2.986777 -0.030305 12 8 0 -1.598493 0.714705 -0.671446 13 6 0 -2.391711 -0.111448 0.086289 14 6 0 -3.795737 -0.125179 -0.468501 15 6 0 -4.739310 -1.039804 0.303567 16 1 0 -5.737971 -1.007128 -0.135473 17 1 0 -4.390406 -2.073000 0.285184 18 1 0 -4.813470 -0.737359 1.348659 19 1 0 -4.154543 0.908664 -0.472205 20 1 0 -3.728794 -0.412772 -1.522182 21 8 0 -1.999045 -0.715191 1.044859 22 1 0 0.266778 -1.162722 -0.548902 23 8 0 4.160101 -0.814798 0.201665 24 1 0 3.381657 -3.136656 -0.218189 25 1 0 1.770313 -2.773158 0.448028 26 1 0 2.073275 -2.555600 -1.274427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3225027 0.3586660 0.2957576 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 841.8532437797 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-1704971/385058/Gau-34065.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001185 -0.000134 0.000529 Ang= -0.15 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) = -652.287666544 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 0.000100968 0.000020339 0.000006204 2 6 0.000246385 0.000197977 -0.000142650 3 6 -0.000219605 -0.000077860 0.000375441 4 6 0.000136922 0.000120016 0.000023566 5 6 0.000071757 0.000021252 -0.000443819 6 6 0.000116595 -0.000059470 -0.000009665 7 6 0.000112610 -0.000005612 -0.000070956 8 6 -0.000283344 -0.000076536 -0.000430962 9 1 0.000106513 0.000047230 0.000146552 10 1 -0.000019926 0.000002184 0.000029288 11 1 -0.000021126 -0.000045180 0.000074125 12 8 -0.000092878 0.000279722 0.000250327 13 6 -0.000020775 0.000017964 0.000296142 14 6 -0.000012880 -0.000093515 -0.000112348 15 6 0.000004080 -0.000000027 -0.000003809 16 1 -0.000000207 0.000000595 -0.000002730 17 1 0.000001735 0.000002552 -0.000006749 18 1 -0.000000494 -0.000000413 0.000000145 19 1 -0.000022613 0.000007255 0.000008878 20 1 0.000024766 0.000000446 -0.000007278 21 8 0.000020610 -0.000119997 -0.000090172 22 1 -0.000073588 -0.000075065 -0.000018015 23 8 -0.000124642 -0.000095272 0.000074825 24 1 -0.000037909 -0.000019873 0.000076939 25 1 0.000004980 -0.000028053 -0.000004417 26 1 -0.000017934 -0.000020657 -0.000018864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443819 RMS 0.000126527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298076 RMS 0.000078731 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= -1.07D-05 DEPred=-1.03D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 4.9115D-01 7.3961D-02 Trust test= 1.04D+00 RLast= 2.47D-02 DXMaxT set to 2.92D-01 ITU= 1 0 1 -1 1 1 0 Eigenvalues --- 0.00293 0.00447 0.00605 0.00639 0.00871 Eigenvalues --- 0.01707 0.02043 0.02119 0.02159 0.02186 Eigenvalues --- 0.02218 0.02225 0.02226 0.02246 0.02630 Eigenvalues --- 0.03545 0.03873 0.05096 0.05243 0.05568 Eigenvalues --- 0.05642 0.07216 0.07413 0.09700 0.13334 Eigenvalues --- 0.14801 0.15935 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16028 0.16266 0.16512 Eigenvalues --- 0.21411 0.21891 0.22954 0.23428 0.23655 Eigenvalues --- 0.24229 0.24999 0.25004 0.25806 0.26191 Eigenvalues --- 0.28702 0.29980 0.30964 0.31497 0.33964 Eigenvalues --- 0.34323 0.34366 0.34495 0.34496 0.34650 Eigenvalues --- 0.34731 0.34754 0.35108 0.35642 0.35801 Eigenvalues --- 0.35845 0.36893 0.42744 0.43129 0.46052 Eigenvalues --- 0.46818 0.47430 0.48086 0.49282 0.55718 Eigenvalues --- 0.98464 1.06208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.49751223D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.82399 -0.93337 -0.82796 -0.01372 -0.04894 Iteration 1 RMS(Cart)= 0.02473206 RMS(Int)= 0.00028654 Iteration 2 RMS(Cart)= 0.00047144 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86281 -0.00007 0.00037 -0.00051 -0.00014 2.86267 R2 2.05537 0.00002 -0.00023 0.00022 -0.00002 2.05535 R3 2.06560 -0.00002 0.00003 -0.00009 -0.00006 2.06554 R4 2.06591 0.00001 0.00000 0.00003 0.00004 2.06595 R5 2.83749 -0.00016 0.00223 -0.00131 0.00091 2.83840 R6 2.29587 0.00015 -0.00079 0.00046 -0.00033 2.29554 R7 2.63802 0.00018 -0.00029 0.00013 -0.00015 2.63787 R8 2.64456 -0.00028 0.00076 -0.00062 0.00013 2.64470 R9 2.62059 0.00003 0.00162 -0.00045 0.00117 2.62177 R10 2.04135 0.00002 -0.00135 0.00064 -0.00071 2.04064 R11 2.61793 0.00002 -0.00111 0.00056 -0.00055 2.61738 R12 2.64084 -0.00026 0.00103 -0.00097 0.00006 2.64090 R13 2.63250 -0.00004 0.00058 -0.00021 0.00037 2.63287 R14 2.04603 0.00001 0.00001 -0.00000 0.00001 2.04604 R15 2.61822 0.00008 -0.00093 0.00036 -0.00057 2.61765 R16 2.04670 0.00003 -0.00025 0.00022 -0.00002 2.04668 R17 2.04450 -0.00001 0.00034 -0.00024 0.00010 2.04460 R18 2.59512 -0.00020 0.00011 -0.00037 -0.00026 2.59485 R19 2.85297 0.00006 -0.00050 0.00034 -0.00016 2.85280 R20 2.26574 -0.00009 0.00031 -0.00014 0.00017 2.26591 R21 2.88018 0.00001 -0.00003 0.00008 0.00005 2.88023 R22 2.06801 -0.00001 -0.00002 0.00002 -0.00000 2.06801 R23 2.06788 0.00000 0.00009 -0.00006 0.00003 2.06791 R24 2.06244 0.00000 -0.00001 -0.00000 -0.00001 2.06243 R25 2.06107 0.00000 -0.00002 0.00003 0.00001 2.06108 R26 2.06075 -0.00000 -0.00002 0.00002 -0.00001 2.06074 A1 1.89853 -0.00014 0.00127 -0.00114 0.00012 1.89866 A2 1.93493 0.00004 -0.00025 0.00048 0.00023 1.93516 A3 1.93548 0.00004 -0.00008 -0.00016 -0.00024 1.93525 A4 1.91154 0.00005 -0.00002 0.00053 0.00051 1.91205 A5 1.90808 0.00002 -0.00089 0.00028 -0.00061 1.90747 A6 1.87506 -0.00001 -0.00007 0.00006 -0.00001 1.87504 A7 2.07563 0.00005 0.00048 -0.00054 -0.00008 2.07555 A8 2.10586 -0.00004 0.00066 -0.00027 0.00038 2.10624 A9 2.10168 -0.00001 -0.00109 0.00081 -0.00029 2.10139 A10 2.12941 -0.00009 -0.00021 -0.00042 -0.00063 2.12878 A11 2.06855 0.00007 0.00026 -0.00002 0.00024 2.06880 A12 2.08522 0.00002 -0.00006 0.00044 0.00039 2.08561 A13 2.08562 0.00003 -0.00027 -0.00001 -0.00028 2.08534 A14 2.11755 -0.00009 -0.00031 -0.00034 -0.00065 2.11690 A15 2.07998 0.00006 0.00057 0.00036 0.00093 2.08091 A16 2.11631 -0.00008 0.00005 -0.00027 -0.00021 2.11609 A17 2.11439 0.00030 0.00082 0.00188 0.00270 2.11709 A18 2.05059 -0.00023 -0.00060 -0.00188 -0.00248 2.04811 A19 2.08104 -0.00003 -0.00003 0.00012 0.00009 2.08113 A20 2.08321 0.00010 -0.00078 0.00068 -0.00011 2.08310 A21 2.11893 -0.00007 0.00081 -0.00079 0.00002 2.11894 A22 2.09854 0.00010 0.00028 0.00004 0.00032 2.09886 A23 2.08734 -0.00003 -0.00104 0.00039 -0.00065 2.08668 A24 2.09730 -0.00007 0.00076 -0.00042 0.00034 2.09764 A25 2.09962 -0.00005 0.00002 -0.00033 -0.00031 2.09931 A26 2.06492 0.00021 -0.00155 0.00157 0.00002 2.06494 A27 2.11864 -0.00016 0.00153 -0.00124 0.00029 2.11893 A28 2.08109 0.00023 0.00435 0.00037 0.00472 2.08581 A29 1.91758 -0.00005 -0.00091 0.00007 -0.00086 1.91672 A30 2.15904 0.00005 0.00137 0.00010 0.00145 2.16049 A31 2.20655 -0.00000 -0.00041 -0.00016 -0.00058 2.20597 A32 1.97692 0.00001 0.00008 0.00005 0.00012 1.97705 A33 1.87294 -0.00003 0.00002 -0.00012 -0.00010 1.87284 A34 1.87480 0.00002 0.00018 -0.00010 0.00008 1.87488 A35 1.94513 0.00001 0.00000 -0.00003 -0.00003 1.94510 A36 1.94758 -0.00002 -0.00008 0.00008 -0.00001 1.94757 A37 1.83909 0.00000 -0.00020 0.00012 -0.00008 1.83901 A38 1.92276 0.00000 -0.00009 0.00003 -0.00006 1.92270 A39 1.94109 0.00001 -0.00003 0.00007 0.00003 1.94113 A40 1.94029 -0.00000 -0.00002 0.00004 0.00002 1.94030 A41 1.89051 -0.00001 0.00003 -0.00007 -0.00003 1.89048 A42 1.89124 0.00000 0.00004 -0.00005 -0.00000 1.89124 A43 1.87616 -0.00000 0.00007 -0.00003 0.00004 1.87620 D1 -3.12608 -0.00003 0.00453 0.00115 0.00568 -3.12040 D2 0.01048 0.00002 0.00704 0.00071 0.00775 0.01822 D3 -1.02321 -0.00003 0.00517 0.00136 0.00653 -1.01668 D4 2.11335 0.00002 0.00767 0.00092 0.00860 2.12194 D5 1.05816 0.00001 0.00487 0.00164 0.00651 1.06467 D6 -2.08846 0.00006 0.00737 0.00120 0.00857 -2.07989 D7 -0.03733 0.00002 -0.01083 0.00287 -0.00796 -0.04528 D8 3.10301 0.00003 -0.01031 0.00286 -0.00745 3.09556 D9 3.10929 -0.00003 -0.01333 0.00331 -0.01002 3.09927 D10 -0.03356 -0.00002 -0.01281 0.00330 -0.00951 -0.04307 D11 3.13415 -0.00001 0.00146 -0.00081 0.00065 3.13481 D12 0.00146 -0.00004 0.00267 -0.00203 0.00064 0.00210 D13 -0.00617 -0.00001 0.00094 -0.00080 0.00014 -0.00603 D14 -3.13886 -0.00004 0.00215 -0.00203 0.00013 -3.13874 D15 -3.13753 -0.00001 -0.00135 0.00033 -0.00102 -3.13855 D16 0.00490 -0.00002 0.00102 -0.00140 -0.00038 0.00452 D17 0.00284 -0.00001 -0.00084 0.00032 -0.00052 0.00232 D18 -3.13791 -0.00002 0.00152 -0.00141 0.00011 -3.13780 D19 0.00435 0.00002 -0.00085 0.00135 0.00051 0.00486 D20 3.07810 -0.00003 0.00391 -0.00348 0.00044 3.07854 D21 3.13724 0.00005 -0.00203 0.00255 0.00051 3.13775 D22 -0.07220 -0.00000 0.00273 -0.00228 0.00045 -0.07175 D23 0.00089 -0.00002 0.00063 -0.00139 -0.00076 0.00012 D24 3.13789 -0.00003 0.00019 -0.00137 -0.00118 3.13671 D25 -3.07526 0.00001 -0.00402 0.00313 -0.00089 -3.07615 D26 0.06175 -0.00000 -0.00446 0.00315 -0.00131 0.06044 D27 1.10081 -0.00012 -0.03809 -0.00057 -0.03866 1.06215 D28 -2.10615 -0.00017 -0.03348 -0.00517 -0.03865 -2.14480 D29 -0.00428 0.00000 -0.00052 0.00089 0.00037 -0.00391 D30 3.13905 0.00001 0.00001 0.00062 0.00063 3.13969 D31 -3.14119 0.00002 -0.00006 0.00086 0.00080 -3.14039 D32 0.00214 0.00002 0.00047 0.00059 0.00106 0.00320 D33 0.00242 0.00001 0.00063 -0.00036 0.00027 0.00269 D34 -3.14004 0.00002 -0.00181 0.00142 -0.00039 -3.14043 D35 -3.14093 0.00001 0.00010 -0.00010 0.00000 -3.14092 D36 -0.00020 0.00002 -0.00234 0.00169 -0.00066 -0.00086 D37 3.12121 0.00009 0.00188 0.00092 0.00280 3.12401 D38 -0.01556 -0.00003 -0.00022 0.00109 0.00087 -0.01469 D39 3.12470 -0.00007 -0.00200 0.00009 -0.00192 3.12279 D40 -1.00418 -0.00007 -0.00193 -0.00001 -0.00194 -1.00612 D41 0.96594 -0.00007 -0.00208 0.00003 -0.00205 0.96389 D42 -0.02188 0.00006 0.00017 -0.00008 0.00009 -0.02179 D43 2.13242 0.00006 0.00024 -0.00018 0.00006 2.13248 D44 -2.18064 0.00006 0.00010 -0.00014 -0.00004 -2.18069 D45 3.13617 -0.00001 -0.00013 -0.00006 -0.00019 3.13598 D46 -1.05062 -0.00001 -0.00017 -0.00008 -0.00024 -1.05086 D47 1.03937 -0.00001 -0.00012 -0.00004 -0.00016 1.03921 D48 1.02207 0.00000 -0.00022 0.00009 -0.00013 1.02195 D49 3.11848 0.00000 -0.00025 0.00007 -0.00018 3.11830 D50 -1.07472 0.00001 -0.00020 0.00010 -0.00010 -1.07482 D51 -1.02868 0.00001 0.00009 -0.00010 -0.00001 -1.02869 D52 1.06772 0.00001 0.00006 -0.00012 -0.00006 1.06766 D53 -3.12548 0.00001 0.00011 -0.00008 0.00002 -3.12545 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.092107 0.001800 NO RMS Displacement 0.024780 0.001200 NO Predicted change in Energy=-7.514880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212452 0.002871 0.082076 2 6 0 -0.078240 -0.108771 1.586843 3 6 0 1.290405 -0.036532 2.201373 4 6 0 2.444455 0.076840 1.424295 5 6 0 3.682404 0.147712 2.046612 6 6 0 3.796579 0.102393 3.426210 7 6 0 2.644694 -0.016791 4.200880 8 6 0 1.400497 -0.084267 3.595732 9 1 0 0.493974 -0.175875 4.179218 10 1 0 2.728134 -0.054494 5.280057 11 1 0 4.778388 0.155554 3.879536 12 8 0 4.866481 0.186587 1.305351 13 6 0 5.083247 1.222830 0.430867 14 6 0 6.430611 1.061105 -0.230544 15 6 0 6.741601 2.159582 -1.240332 16 1 0 7.726239 1.996746 -1.682041 17 1 0 6.004212 2.177483 -2.043770 18 1 0 6.735425 3.142295 -0.767660 19 1 0 7.181391 1.024508 0.564801 20 1 0 6.451054 0.070227 -0.694453 21 8 0 4.300994 2.112106 0.243693 22 1 0 2.392961 0.118783 0.346479 23 8 0 -1.060061 -0.251311 2.287783 24 1 0 -1.266753 -0.048139 -0.180264 25 1 0 0.208858 0.945093 -0.277714 26 1 0 0.323830 -0.807891 -0.418195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514860 0.000000 3 C 2.598374 1.502016 0.000000 4 C 2.977612 2.534731 1.395899 0.000000 5 C 4.364663 3.797317 2.404071 1.387379 0.000000 6 C 5.221634 4.294424 2.792926 2.415897 1.385056 7 C 5.012805 3.775714 2.415060 2.785370 2.396826 8 C 3.867166 2.494573 1.399513 2.414734 2.767795 9 H 4.161437 2.655624 2.136724 3.384943 3.849520 10 H 5.972382 4.638805 3.397894 3.868414 3.377379 11 H 6.273157 5.377095 3.875456 3.388459 2.135616 12 O 5.227400 4.961526 3.693367 2.427427 1.397504 13 C 5.445584 5.454392 4.371079 3.043586 2.393506 14 C 6.734083 6.858327 5.791438 4.426817 3.684069 15 C 7.399934 7.723250 6.810565 5.468411 4.920397 16 H 8.373199 8.719444 7.786853 6.421262 5.802962 17 H 6.920626 7.443422 6.718859 5.395557 5.122692 18 H 7.671443 7.908170 6.969099 5.710876 5.119432 19 H 7.479685 7.418298 6.205473 4.906666 3.899672 20 H 6.708937 6.918673 5.918573 4.532325 3.896775 21 O 4.984595 5.090583 4.184829 2.997142 2.737154 22 H 2.621358 2.774368 2.163419 1.079860 2.133999 23 O 2.376593 1.214746 2.361840 3.624214 4.765330 24 H 1.087647 2.130471 3.494479 4.045157 5.430607 25 H 1.093038 2.160932 2.877360 2.940848 4.254859 26 H 1.093254 2.161159 2.896790 2.945261 4.274163 6 7 8 9 10 6 C 0.000000 7 C 1.393254 0.000000 8 C 2.409312 1.385201 0.000000 9 H 3.398772 2.156704 1.081958 0.000000 10 H 2.145446 1.083055 2.144868 2.493602 0.000000 11 H 1.082719 2.164629 3.398265 4.307651 2.491811 12 O 2.376936 3.655378 4.163202 5.244931 4.519839 13 C 3.447169 4.657918 5.028669 6.088344 5.540105 14 C 4.607506 5.927272 6.422952 7.497985 6.731985 15 C 5.889126 7.150388 7.546507 8.594110 7.970291 16 H 6.717517 8.030267 8.497088 9.559304 8.812460 17 H 6.253025 7.422725 7.623232 8.638668 8.327836 18 H 5.955365 7.169400 7.609950 8.627720 7.927971 19 H 4.527131 5.906521 6.620774 7.695874 6.574906 20 H 4.901748 6.201631 6.628550 7.700651 7.040629 21 O 3.797604 4.789035 4.947029 5.934358 5.703771 22 H 3.384546 3.864991 3.403506 4.287523 4.947985 23 O 5.000807 4.176140 2.791591 2.449131 4.831445 24 H 6.218251 5.873229 4.623167 4.703356 6.765668 25 H 5.225029 5.188093 4.181287 4.604573 6.183425 26 H 5.260042 5.229540 4.218347 4.643770 6.230438 11 12 13 14 15 11 H 0.000000 12 O 2.575880 0.000000 13 C 3.622890 1.373138 0.000000 14 C 4.521352 2.360139 1.509639 0.000000 15 C 5.838098 3.726833 2.533881 1.524152 0.000000 16 H 6.558273 4.514355 3.471128 2.158916 1.091391 17 H 6.377804 4.058904 2.807733 2.171613 1.090677 18 H 5.860635 4.065284 2.801875 2.170889 1.090496 19 H 4.185328 2.570863 2.111748 1.094342 2.177227 20 H 4.870982 2.554139 2.113229 1.094289 2.178947 21 O 4.156363 2.270355 1.199068 2.421730 2.856773 22 H 4.263110 2.653740 2.909241 4.186114 5.059003 23 O 6.065205 6.023357 6.584942 8.010904 8.895277 24 H 7.284724 6.314959 6.504717 7.777041 8.374456 25 H 6.227897 4.977436 4.933446 6.223013 6.714042 26 H 6.264328 4.959362 5.243737 6.389141 7.118257 16 17 18 19 20 16 H 0.000000 17 H 1.768868 0.000000 18 H 1.769206 1.758975 0.000000 19 H 2.508068 3.085409 2.541528 0.000000 20 H 2.512549 2.541821 3.086071 1.740623 0.000000 21 O 3.931166 2.852668 2.830297 3.095589 3.110007 22 H 6.007121 4.795067 5.407396 4.878224 4.189751 23 O 9.900118 8.635123 9.034484 8.515746 8.087890 24 H 9.344025 7.828983 8.634742 8.548499 7.735822 25 H 7.719399 6.182545 6.903899 7.023700 6.316967 26 H 8.016168 6.619795 7.538875 7.165899 6.195989 21 22 23 24 25 21 O 0.000000 22 H 2.761248 0.000000 23 O 6.205236 3.978567 0.000000 24 H 5.987170 3.701192 2.485006 0.000000 25 H 4.287115 2.417170 3.102147 1.781414 0.000000 26 H 4.978183 2.392645 3.089863 1.778705 1.762358 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 2.501765 -2.477211 -0.273508 2 6 0 2.980189 -1.061236 -0.026677 3 6 0 1.976598 0.056262 -0.034216 4 6 0 0.626940 -0.164299 -0.314058 5 6 0 -0.257084 0.904858 -0.299001 6 6 0 0.174849 2.190233 -0.016820 7 6 0 1.523156 2.410489 0.256515 8 6 0 2.418364 1.353444 0.250034 9 1 0 3.469008 1.503108 0.460696 10 1 0 1.866831 3.413825 0.476086 11 1 0 -0.540704 3.002799 -0.017831 12 8 0 -1.600848 0.740792 -0.645983 13 6 0 -2.389586 -0.111026 0.087371 14 6 0 -3.797095 -0.102751 -0.458395 15 6 0 -4.736765 -1.045033 0.284683 16 1 0 -5.738181 -0.994784 -0.146334 17 1 0 -4.389284 -2.077150 0.224954 18 1 0 -4.803834 -0.782248 1.340916 19 1 0 -4.154768 0.930805 -0.420767 20 1 0 -3.737314 -0.350371 -1.522623 21 8 0 -1.991954 -0.751132 1.020064 22 1 0 0.254276 -1.153528 -0.534613 23 8 0 4.155284 -0.830775 0.177401 24 1 0 3.353510 -3.150667 -0.210565 25 1 0 1.749820 -2.768481 0.464377 26 1 0 2.042807 -2.566765 -1.261709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3175515 0.3598693 0.2955776 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 841.9076087196 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= 1.66D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003237 -0.000313 0.001326 Ang= -0.40 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) = -652.287677072 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000086819 0.000130404 -0.000009158 2 6 0.000634801 -0.000068839 -0.000111870 3 6 -0.000317078 -0.000031063 0.000281143 4 6 0.000335703 0.000120190 0.000259261 5 6 -0.000062914 0.000176495 -0.001005225 6 6 0.000016646 -0.000074149 0.000251711 7 6 0.000414728 0.000026462 0.000012835 8 6 -0.000495499 -0.000128466 -0.000548922 9 1 0.000141204 0.000059844 0.000142900 10 1 -0.000055306 -0.000018242 0.000046694 11 1 -0.000034075 -0.000006295 0.000076000 12 8 -0.000209424 0.000206194 0.000373795 13 6 -0.000181982 -0.000097975 0.000104173 14 6 0.000100656 -0.000044703 -0.000081780 15 6 0.000004385 -0.000006301 0.000016478 16 1 0.000002625 0.000001730 -0.000003842 17 1 -0.000000218 0.000000127 -0.000003470 18 1 -0.000000226 0.000002039 -0.000001066 19 1 0.000007349 0.000010146 0.000001496 20 1 0.000000513 0.000015971 0.000003649 21 8 0.000047742 -0.000159351 0.000078522 22 1 -0.000049811 -0.000041664 -0.000135147 23 8 -0.000340348 0.000009277 0.000193638 24 1 -0.000053231 -0.000016634 0.000087856 25 1 -0.000002812 -0.000041179 -0.000037932 26 1 0.000009753 -0.000024018 0.000008259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005225 RMS 0.000204152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454008 RMS 0.000108741 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= -1.05D-05 DEPred=-7.51D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 4.9115D-01 1.8249D-01 Trust test= 1.40D+00 RLast= 6.08D-02 DXMaxT set to 2.92D-01 ITU= 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00191 0.00447 0.00606 0.00639 0.00838 Eigenvalues --- 0.01708 0.02040 0.02123 0.02146 0.02192 Eigenvalues --- 0.02218 0.02227 0.02227 0.02246 0.02579 Eigenvalues --- 0.03571 0.03875 0.05104 0.05243 0.05568 Eigenvalues --- 0.05642 0.07201 0.07415 0.09702 0.13336 Eigenvalues --- 0.14790 0.15973 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16012 0.16039 0.16223 0.16608 Eigenvalues --- 0.21475 0.21890 0.22764 0.23396 0.23686 Eigenvalues --- 0.24133 0.24999 0.25025 0.26114 0.26498 Eigenvalues --- 0.28614 0.29981 0.31057 0.31505 0.34187 Eigenvalues --- 0.34324 0.34382 0.34496 0.34508 0.34651 Eigenvalues --- 0.34731 0.34755 0.35113 0.35639 0.35807 Eigenvalues --- 0.35844 0.37322 0.42790 0.43013 0.46297 Eigenvalues --- 0.46832 0.47269 0.47997 0.50430 0.63835 Eigenvalues --- 1.01138 1.07245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-9.07253182D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11644 -1.54084 0.32968 0.08379 -0.00192 RFO-DIIS coefs: 0.01285 Iteration 1 RMS(Cart)= 0.02286754 RMS(Int)= 0.00026699 Iteration 2 RMS(Cart)= 0.00042712 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86267 -0.00005 -0.00021 0.00019 -0.00002 2.86265 R2 2.05535 0.00003 0.00002 0.00002 0.00005 2.05540 R3 2.06554 -0.00002 -0.00007 -0.00007 -0.00015 2.06540 R4 2.06595 0.00002 0.00004 0.00005 0.00008 2.06603 R5 2.83840 -0.00036 0.00062 -0.00068 -0.00007 2.83833 R6 2.29554 0.00039 -0.00022 0.00032 0.00010 2.29563 R7 2.63787 0.00019 -0.00008 0.00031 0.00023 2.63810 R8 2.64470 -0.00030 -0.00002 -0.00030 -0.00032 2.64437 R9 2.62177 -0.00024 0.00102 -0.00055 0.00046 2.62223 R10 2.04064 0.00014 -0.00057 0.00018 -0.00038 2.04026 R11 2.61738 0.00029 -0.00041 0.00069 0.00028 2.61766 R12 2.64090 -0.00045 -0.00012 -0.00063 -0.00075 2.64014 R13 2.63287 -0.00017 0.00030 -0.00037 -0.00007 2.63280 R14 2.04604 0.00000 0.00001 -0.00002 -0.00001 2.04603 R15 2.61765 0.00022 -0.00045 0.00049 0.00003 2.61768 R16 2.04668 0.00004 0.00001 0.00004 0.00005 2.04673 R17 2.04460 -0.00005 0.00006 -0.00009 -0.00003 2.04457 R18 2.59485 -0.00029 -0.00031 -0.00035 -0.00066 2.59419 R19 2.85280 0.00014 -0.00009 0.00033 0.00025 2.85305 R20 2.26591 -0.00016 0.00013 -0.00007 0.00006 2.26597 R21 2.88023 -0.00001 0.00006 -0.00009 -0.00003 2.88020 R22 2.06801 0.00001 0.00000 0.00002 0.00002 2.06803 R23 2.06791 -0.00002 0.00001 -0.00003 -0.00002 2.06789 R24 2.06243 0.00000 -0.00001 0.00001 -0.00000 2.06243 R25 2.06108 0.00000 0.00001 -0.00000 0.00001 2.06109 R26 2.06074 0.00000 -0.00000 0.00000 -0.00000 2.06074 A1 1.89866 -0.00016 -0.00013 -0.00033 -0.00046 1.89820 A2 1.93516 0.00011 0.00034 0.00054 0.00088 1.93603 A3 1.93525 -0.00002 -0.00025 -0.00020 -0.00045 1.93479 A4 1.91205 0.00004 0.00056 0.00001 0.00056 1.91261 A5 1.90747 0.00005 -0.00052 0.00002 -0.00050 1.90696 A6 1.87504 -0.00002 0.00001 -0.00004 -0.00002 1.87502 A7 2.07555 0.00004 -0.00011 0.00049 0.00038 2.07594 A8 2.10624 -0.00007 0.00027 -0.00037 -0.00010 2.10614 A9 2.10139 0.00003 -0.00017 -0.00012 -0.00028 2.10111 A10 2.12878 -0.00005 -0.00068 0.00030 -0.00038 2.12840 A11 2.06880 -0.00002 0.00027 -0.00042 -0.00015 2.06865 A12 2.08561 0.00007 0.00041 0.00012 0.00053 2.08613 A13 2.08534 0.00002 -0.00022 0.00004 -0.00019 2.08516 A14 2.11690 -0.00006 -0.00071 0.00004 -0.00067 2.11623 A15 2.08091 0.00004 0.00094 -0.00008 0.00086 2.08176 A16 2.11609 -0.00006 -0.00026 -0.00016 -0.00042 2.11567 A17 2.11709 0.00036 0.00281 0.00093 0.00374 2.12083 A18 2.04811 -0.00030 -0.00259 -0.00080 -0.00339 2.04472 A19 2.08113 0.00000 0.00009 0.00020 0.00029 2.08142 A20 2.08310 0.00008 0.00005 0.00002 0.00007 2.08316 A21 2.11894 -0.00009 -0.00014 -0.00021 -0.00035 2.11859 A22 2.09886 0.00002 0.00034 -0.00018 0.00015 2.09901 A23 2.08668 0.00005 -0.00055 0.00040 -0.00015 2.08653 A24 2.09764 -0.00007 0.00021 -0.00022 -0.00000 2.09764 A25 2.09931 -0.00005 -0.00035 -0.00002 -0.00036 2.09895 A26 2.06494 0.00023 0.00037 0.00046 0.00083 2.06577 A27 2.11893 -0.00018 -0.00002 -0.00044 -0.00047 2.11846 A28 2.08581 -0.00002 0.00449 -0.00045 0.00403 2.08984 A29 1.91672 0.00006 -0.00081 0.00042 -0.00039 1.91634 A30 2.16049 -0.00013 0.00138 -0.00072 0.00066 2.16115 A31 2.20597 0.00007 -0.00058 0.00030 -0.00027 2.20570 A32 1.97705 0.00001 0.00012 -0.00006 0.00007 1.97712 A33 1.87284 0.00000 -0.00009 0.00006 -0.00003 1.87281 A34 1.87488 0.00000 0.00003 0.00004 0.00006 1.87494 A35 1.94510 -0.00001 -0.00004 -0.00009 -0.00013 1.94498 A36 1.94757 -0.00000 0.00001 0.00000 0.00002 1.94759 A37 1.83901 0.00000 -0.00005 0.00007 0.00001 1.83902 A38 1.92270 0.00000 -0.00005 0.00001 -0.00003 1.92267 A39 1.94113 0.00000 0.00004 -0.00002 0.00002 1.94114 A40 1.94030 0.00000 0.00003 -0.00001 0.00002 1.94032 A41 1.89048 -0.00000 -0.00004 0.00000 -0.00004 1.89045 A42 1.89124 -0.00000 -0.00001 0.00001 0.00000 1.89124 A43 1.87620 -0.00000 0.00003 0.00000 0.00004 1.87623 D1 -3.12040 0.00000 0.00608 0.00006 0.00614 -3.11426 D2 0.01822 -0.00003 0.00677 -0.00030 0.00647 0.02470 D3 -1.01668 0.00001 0.00689 0.00020 0.00709 -1.00959 D4 2.12194 -0.00002 0.00758 -0.00016 0.00742 2.12936 D5 1.06467 0.00005 0.00696 0.00037 0.00733 1.07201 D6 -2.07989 0.00002 0.00765 0.00001 0.00766 -2.07223 D7 -0.04528 0.00001 -0.00735 0.00359 -0.00375 -0.04904 D8 3.09556 0.00001 -0.00688 0.00329 -0.00358 3.09198 D9 3.09927 0.00004 -0.00803 0.00395 -0.00408 3.09519 D10 -0.04307 0.00004 -0.00757 0.00365 -0.00391 -0.04698 D11 3.13481 -0.00001 0.00048 -0.00039 0.00009 3.13490 D12 0.00210 -0.00004 0.00019 -0.00039 -0.00020 0.00190 D13 -0.00603 -0.00001 0.00001 -0.00009 -0.00008 -0.00611 D14 -3.13874 -0.00004 -0.00028 -0.00009 -0.00037 -3.13911 D15 -3.13855 -0.00000 -0.00095 0.00053 -0.00042 -3.13896 D16 0.00452 -0.00002 -0.00063 0.00003 -0.00060 0.00393 D17 0.00232 -0.00000 -0.00049 0.00024 -0.00025 0.00206 D18 -3.13780 -0.00002 -0.00017 -0.00026 -0.00043 -3.13823 D19 0.00486 0.00001 0.00074 -0.00031 0.00044 0.00529 D20 3.07854 -0.00006 -0.00012 -0.00076 -0.00088 3.07766 D21 3.13775 0.00004 0.00102 -0.00031 0.00071 3.13846 D22 -0.07175 -0.00003 0.00016 -0.00076 -0.00061 -0.07236 D23 0.00012 -0.00001 -0.00099 0.00054 -0.00045 -0.00033 D24 3.13671 -0.00002 -0.00142 0.00055 -0.00087 3.13584 D25 -3.07615 0.00004 -0.00036 0.00092 0.00055 -3.07560 D26 0.06044 0.00003 -0.00079 0.00092 0.00013 0.06057 D27 1.06215 -0.00005 -0.03594 -0.00162 -0.03756 1.02459 D28 -2.14480 -0.00012 -0.03669 -0.00203 -0.03873 -2.18353 D29 -0.00391 0.00000 0.00049 -0.00038 0.00011 -0.00380 D30 3.13969 0.00000 0.00070 -0.00048 0.00022 3.13991 D31 -3.14039 0.00001 0.00093 -0.00039 0.00053 -3.13986 D32 0.00320 0.00001 0.00114 -0.00049 0.00064 0.00385 D33 0.00269 0.00000 0.00024 -0.00000 0.00024 0.00292 D34 -3.14043 0.00003 -0.00009 0.00051 0.00043 -3.14000 D35 -3.14092 0.00000 0.00003 0.00009 0.00013 -3.14080 D36 -0.00086 0.00003 -0.00030 0.00061 0.00032 -0.00054 D37 3.12401 0.00001 0.00208 -0.00051 0.00157 3.12558 D38 -0.01469 0.00000 0.00170 -0.00025 0.00145 -0.01324 D39 3.12279 -0.00000 -0.00102 0.00047 -0.00054 3.12224 D40 -1.00612 -0.00001 -0.00105 0.00036 -0.00068 -1.00681 D41 0.96389 -0.00000 -0.00114 0.00048 -0.00066 0.96324 D42 -0.02179 0.00001 -0.00062 0.00020 -0.00042 -0.02221 D43 2.13248 -0.00000 -0.00065 0.00009 -0.00056 2.13192 D44 -2.18069 0.00001 -0.00074 0.00021 -0.00053 -2.18122 D45 3.13598 -0.00000 -0.00016 -0.00007 -0.00023 3.13575 D46 -1.05086 -0.00000 -0.00022 -0.00007 -0.00028 -1.05115 D47 1.03921 -0.00000 -0.00013 -0.00009 -0.00022 1.03899 D48 1.02195 0.00000 -0.00011 -0.00003 -0.00014 1.02181 D49 3.11830 -0.00000 -0.00016 -0.00003 -0.00020 3.11810 D50 -1.07482 -0.00000 -0.00008 -0.00005 -0.00013 -1.07495 D51 -1.02869 0.00000 -0.00003 -0.00006 -0.00009 -1.02877 D52 1.06766 0.00000 -0.00008 -0.00006 -0.00014 1.06752 D53 -3.12545 0.00000 0.00000 -0.00008 -0.00007 -3.12553 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.087833 0.001800 NO RMS Displacement 0.022922 0.001200 NO Predicted change in Energy=-4.427792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205567 0.021162 0.081016 2 6 0 -0.073931 -0.108724 1.584534 3 6 0 1.292809 -0.037678 2.203342 4 6 0 2.448338 0.086587 1.429913 5 6 0 3.684747 0.155697 2.056025 6 6 0 3.795176 0.097432 3.435591 7 6 0 2.641722 -0.032582 4.206106 8 6 0 1.399172 -0.098068 3.597327 9 1 0 0.491794 -0.197561 4.178157 10 1 0 2.722687 -0.080179 5.285107 11 1 0 4.775535 0.148719 3.892245 12 8 0 4.872956 0.204354 1.322750 13 6 0 5.077831 1.222355 0.424840 14 6 0 6.433855 1.069330 -0.221059 15 6 0 6.733300 2.147500 -1.255890 16 1 0 7.724753 1.992153 -1.684866 17 1 0 6.003002 2.131004 -2.065816 18 1 0 6.704491 3.141608 -0.808565 19 1 0 7.178155 1.067177 0.581202 20 1 0 6.476927 0.067565 -0.659305 21 8 0 4.281183 2.092095 0.208638 22 1 0 2.398449 0.137976 0.352634 23 8 0 -1.056576 -0.265141 2.281437 24 1 0 -1.259647 -0.025407 -0.183134 25 1 0 0.218100 0.966383 -0.267737 26 1 0 0.329666 -0.785112 -0.427657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514849 0.000000 3 C 2.598626 1.501981 0.000000 4 C 2.977753 2.534540 1.396024 0.000000 5 C 4.365009 3.797352 2.404260 1.387624 0.000000 6 C 5.221583 4.294053 2.792585 2.415954 1.385204 7 C 5.012615 3.775342 2.414676 2.785471 2.397123 8 C 3.867020 2.494289 1.399341 2.415064 2.768368 9 H 4.161816 2.656090 2.137073 3.385506 3.850089 10 H 5.972228 4.638548 3.397593 3.868541 3.377598 11 H 6.273206 5.376720 3.875115 3.388626 2.135783 12 O 5.231335 4.963692 3.694791 2.429841 1.397105 13 C 5.429123 5.445852 4.367739 3.035518 2.395664 14 C 6.728435 6.855600 5.790815 4.424459 3.684757 15 C 7.379465 7.713426 6.807366 5.460934 4.922371 16 H 8.360210 8.713330 7.785131 6.416664 5.804178 17 H 6.899758 7.434417 6.716756 5.388451 5.125010 18 H 7.633966 7.889143 6.961734 5.697260 5.122538 19 H 7.474202 7.414996 6.203978 4.904390 3.899974 20 H 6.723538 6.926733 5.922914 4.538141 3.895774 21 O 4.943276 5.069883 4.176740 2.978741 2.741936 22 H 2.620748 2.773283 2.162964 1.079657 2.134577 23 O 2.376560 1.214797 2.361662 3.623979 4.765297 24 H 1.087671 2.130145 3.494345 4.045197 5.430807 25 H 1.092962 2.161492 2.875651 2.937689 4.251438 26 H 1.093298 2.160857 2.899734 2.949440 4.279062 6 7 8 9 10 6 C 0.000000 7 C 1.393216 0.000000 8 C 2.409401 1.385219 0.000000 9 H 3.398640 2.156430 1.081941 0.000000 10 H 2.145341 1.083081 2.144904 2.493191 0.000000 11 H 1.082713 2.164379 3.398192 4.307214 2.491314 12 O 2.374266 3.653531 4.163213 5.244947 4.517178 13 C 3.460531 4.669846 5.033957 6.093873 5.555673 14 C 4.612841 5.932476 6.425802 7.501080 6.738843 15 C 5.902994 7.164298 7.553093 8.601428 7.989506 16 H 6.726858 8.039919 8.501974 9.564809 8.825857 17 H 6.267008 7.437494 7.631200 8.647707 8.347807 18 H 5.978627 7.192252 7.619304 8.638000 7.960372 19 H 4.531279 5.910044 6.622043 7.697082 6.579844 20 H 4.894983 6.196052 6.627968 7.700205 7.032226 21 O 3.824671 4.814752 4.958429 5.946350 5.737441 22 H 3.384836 3.864909 3.403279 4.287487 4.947931 23 O 5.000302 4.175625 2.791089 2.449401 4.831053 24 H 6.217837 5.872492 4.622390 4.702982 6.764884 25 H 5.221607 5.185282 4.179319 4.603873 6.180804 26 H 5.264345 5.232941 4.220944 4.645969 6.233711 11 12 13 14 15 11 H 0.000000 12 O 2.571943 0.000000 13 C 3.642386 1.372786 0.000000 14 C 4.529549 2.359647 1.509769 0.000000 15 C 5.859288 3.726403 2.534033 1.524137 0.000000 16 H 6.572694 4.513837 3.471260 2.158877 1.091390 17 H 6.398017 4.058493 2.808016 2.171616 1.090682 18 H 5.897107 4.065032 2.801936 2.170885 1.090495 19 H 4.192750 2.570661 2.111846 1.094354 2.177131 20 H 4.859829 2.553425 2.113382 1.094281 2.178938 21 O 4.194050 2.270464 1.199099 2.421711 2.856709 22 H 4.263743 2.658706 2.891397 4.181034 5.041475 23 O 6.064611 6.024853 6.579555 8.009360 8.889076 24 H 7.284398 6.318964 6.487694 7.771092 8.352217 25 H 6.224487 4.977753 4.915503 6.216783 6.694723 26 H 6.268919 4.968346 5.225107 6.383006 7.091736 16 17 18 19 20 16 H 0.000000 17 H 1.768849 0.000000 18 H 1.769204 1.759002 0.000000 19 H 2.507870 3.085356 2.541471 0.000000 20 H 2.512545 2.541783 3.086066 1.740633 0.000000 21 O 3.931096 2.852949 2.829947 3.095434 3.110200 22 H 5.996573 4.776386 5.377005 4.874551 4.202733 23 O 9.896396 8.630050 9.021541 8.513323 8.093969 24 H 9.329801 7.806451 8.593523 8.542509 7.751772 25 H 7.707807 6.168835 6.862752 7.012362 6.335150 26 H 7.998818 6.585897 7.496840 7.165932 6.210439 21 22 23 24 25 21 O 0.000000 22 H 2.717353 0.000000 23 O 6.192312 3.977434 0.000000 24 H 5.944586 3.700731 2.484516 0.000000 25 H 4.242971 2.413512 3.104793 1.781725 0.000000 26 H 4.929268 2.395999 3.087268 1.778442 1.762315 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 2.483535 -2.482867 -0.266866 2 6 0 2.972187 -1.068471 -0.031352 3 6 0 1.975166 0.054868 -0.033798 4 6 0 0.622195 -0.158842 -0.303390 5 6 0 -0.255748 0.915564 -0.284181 6 6 0 0.186218 2.199057 -0.008313 7 6 0 1.537708 2.411995 0.254717 8 6 0 2.426778 1.349789 0.244374 9 1 0 3.479597 1.494345 0.447529 10 1 0 1.888705 3.413871 0.469447 11 1 0 -0.524160 3.016142 -0.006517 12 8 0 -1.603104 0.763790 -0.621074 13 6 0 -2.387701 -0.112016 0.087385 14 6 0 -3.799245 -0.081636 -0.447428 15 6 0 -4.735404 -1.048504 0.267950 16 1 0 -5.739845 -0.980771 -0.153527 17 1 0 -4.390605 -2.078433 0.168212 18 1 0 -4.794155 -0.824092 1.333486 19 1 0 -4.154627 0.950486 -0.369731 20 1 0 -3.747750 -0.290635 -1.520329 21 8 0 -1.984936 -0.785921 0.993736 22 1 0 0.243271 -1.146510 -0.519232 23 8 0 4.150650 -0.843663 0.159483 24 1 0 3.331488 -3.161057 -0.203121 25 1 0 1.732224 -2.764948 0.475109 26 1 0 2.020849 -2.575670 -1.253076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3139484 0.3608941 0.2953646 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 841.9849881321 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= 1.64D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.002912 -0.000279 0.001108 Ang= -0.36 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) = -652.287683864 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 0.000052020 0.000095040 0.000004088 2 6 0.000591340 -0.000088730 -0.000072913 3 6 -0.000277289 -0.000022256 0.000190668 4 6 0.000330427 0.000062097 0.000250836 5 6 -0.000123120 0.000152105 -0.000897329 6 6 -0.000100399 -0.000079330 0.000354095 7 6 0.000466628 0.000050397 0.000024876 8 6 -0.000405877 -0.000106324 -0.000418184 9 1 0.000103584 0.000041830 0.000084366 10 1 -0.000056197 -0.000020999 0.000031553 11 1 -0.000016598 0.000012610 0.000035361 12 8 -0.000179156 0.000086698 0.000268090 13 6 -0.000118063 -0.000098211 0.000050640 14 6 0.000086506 -0.000015818 -0.000039557 15 6 -0.000004269 -0.000002365 0.000013252 16 1 0.000001335 0.000002524 -0.000002820 17 1 0.000000089 0.000001275 -0.000002764 18 1 -0.000000101 0.000002617 -0.000001623 19 1 0.000004029 0.000006238 0.000003195 20 1 -0.000012909 0.000013405 0.000004000 21 8 0.000046358 -0.000056798 0.000045777 22 1 -0.000046687 -0.000017069 -0.000132189 23 8 -0.000335135 0.000031697 0.000158224 24 1 -0.000037758 -0.000005627 0.000065360 25 1 -0.000003089 -0.000026220 -0.000035097 26 1 0.000034328 -0.000018784 0.000018095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897329 RMS 0.000181523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357795 RMS 0.000092022 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= -6.79D-06 DEPred=-4.43D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 4.9115D-01 1.7307D-01 Trust test= 1.53D+00 RLast= 5.77D-02 DXMaxT set to 2.92D-01 ITU= 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00193 0.00447 0.00608 0.00638 0.00805 Eigenvalues --- 0.01708 0.02042 0.02124 0.02140 0.02196 Eigenvalues --- 0.02219 0.02226 0.02228 0.02248 0.02509 Eigenvalues --- 0.03573 0.03877 0.05129 0.05245 0.05567 Eigenvalues --- 0.05642 0.07178 0.07409 0.09703 0.13339 Eigenvalues --- 0.14339 0.15957 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16029 0.16045 0.16115 0.16602 Eigenvalues --- 0.21501 0.21891 0.22464 0.23379 0.23649 Eigenvalues --- 0.24034 0.25000 0.25037 0.25322 0.26508 Eigenvalues --- 0.28355 0.29982 0.30988 0.31528 0.33898 Eigenvalues --- 0.34323 0.34370 0.34489 0.34499 0.34650 Eigenvalues --- 0.34731 0.34755 0.35111 0.35636 0.35806 Eigenvalues --- 0.35846 0.37169 0.42742 0.42847 0.45673 Eigenvalues --- 0.46844 0.47258 0.47876 0.51217 0.57857 Eigenvalues --- 0.99665 1.05854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.90773789D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14384 -2.00000 0.88695 -0.15547 -0.00053 RFO-DIIS coefs: 0.02436 0.10084 Iteration 1 RMS(Cart)= 0.00538742 RMS(Int)= 0.00001339 Iteration 2 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86265 -0.00005 0.00005 -0.00017 -0.00012 2.86253 R2 2.05540 0.00002 0.00007 -0.00001 0.00006 2.05546 R3 2.06540 -0.00001 -0.00012 0.00002 -0.00010 2.06530 R4 2.06603 0.00002 0.00008 0.00005 0.00013 2.06616 R5 2.83833 -0.00033 -0.00119 -0.00009 -0.00128 2.83705 R6 2.29563 0.00036 0.00050 0.00004 0.00054 2.29617 R7 2.63810 0.00014 0.00068 -0.00003 0.00065 2.63875 R8 2.64437 -0.00022 -0.00084 -0.00001 -0.00085 2.64352 R9 2.62223 -0.00028 -0.00060 -0.00008 -0.00069 2.62154 R10 2.04026 0.00013 0.00027 -0.00005 0.00022 2.04048 R11 2.61766 0.00034 0.00086 0.00030 0.00116 2.61882 R12 2.64014 -0.00033 -0.00116 0.00013 -0.00103 2.63912 R13 2.63280 -0.00021 -0.00051 -0.00026 -0.00076 2.63203 R14 2.04603 0.00000 -0.00000 0.00001 0.00000 2.04603 R15 2.61768 0.00023 0.00069 0.00012 0.00080 2.61849 R16 2.04673 0.00003 0.00010 -0.00003 0.00007 2.04680 R17 2.04457 -0.00005 -0.00013 -0.00003 -0.00015 2.04442 R18 2.59419 -0.00016 -0.00071 0.00023 -0.00048 2.59371 R19 2.85305 0.00008 0.00055 -0.00025 0.00030 2.85335 R20 2.26597 -0.00008 -0.00016 0.00013 -0.00003 2.26594 R21 2.88020 -0.00000 -0.00008 0.00005 -0.00003 2.88017 R22 2.06803 0.00001 0.00003 -0.00001 0.00001 2.06804 R23 2.06789 -0.00001 -0.00005 0.00001 -0.00005 2.06784 R24 2.06243 0.00000 0.00002 -0.00001 0.00001 2.06243 R25 2.06109 0.00000 0.00000 0.00001 0.00001 2.06110 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 A1 1.89820 -0.00011 -0.00116 0.00016 -0.00100 1.89720 A2 1.93603 0.00009 0.00099 0.00003 0.00102 1.93706 A3 1.93479 -0.00004 -0.00012 -0.00034 -0.00046 1.93433 A4 1.91261 0.00002 0.00020 0.00007 0.00028 1.91289 A5 1.90696 0.00006 0.00002 0.00018 0.00019 1.90716 A6 1.87502 -0.00001 0.00008 -0.00010 -0.00002 1.87500 A7 2.07594 -0.00004 0.00072 -0.00059 0.00014 2.07608 A8 2.10614 -0.00005 -0.00055 0.00001 -0.00053 2.10561 A9 2.10111 0.00010 -0.00019 0.00058 0.00039 2.10150 A10 2.12840 -0.00010 0.00007 -0.00087 -0.00080 2.12760 A11 2.06865 0.00002 -0.00025 0.00067 0.00042 2.06907 A12 2.08613 0.00008 0.00018 0.00020 0.00038 2.08651 A13 2.08516 0.00001 0.00019 -0.00007 0.00013 2.08529 A14 2.11623 -0.00005 -0.00040 -0.00038 -0.00078 2.11546 A15 2.08176 0.00004 0.00021 0.00044 0.00065 2.08241 A16 2.11567 -0.00005 -0.00039 -0.00016 -0.00055 2.11512 A17 2.12083 0.00028 0.00184 0.00063 0.00247 2.12330 A18 2.04472 -0.00023 -0.00157 -0.00048 -0.00205 2.04267 A19 2.08142 0.00003 0.00014 0.00022 0.00036 2.08178 A20 2.08316 0.00002 0.00046 -0.00038 0.00008 2.08324 A21 2.11859 -0.00005 -0.00060 0.00017 -0.00043 2.11816 A22 2.09901 -0.00002 0.00011 -0.00010 0.00001 2.09903 A23 2.08653 0.00007 0.00042 0.00010 0.00053 2.08706 A24 2.09764 -0.00005 -0.00053 -0.00001 -0.00054 2.09709 A25 2.09895 -0.00004 -0.00023 -0.00009 -0.00033 2.09862 A26 2.06577 0.00015 0.00156 -0.00009 0.00147 2.06724 A27 2.11846 -0.00011 -0.00133 0.00019 -0.00114 2.11732 A28 2.08984 0.00003 0.00008 0.00184 0.00192 2.09176 A29 1.91634 0.00004 0.00035 -0.00043 -0.00008 1.91626 A30 2.16115 -0.00005 -0.00074 0.00103 0.00030 2.16145 A31 2.20570 0.00001 0.00036 -0.00060 -0.00022 2.20547 A32 1.97712 -0.00001 -0.00001 -0.00010 -0.00011 1.97701 A33 1.87281 0.00001 0.00005 -0.00010 -0.00005 1.87276 A34 1.87494 -0.00001 0.00006 -0.00012 -0.00006 1.87488 A35 1.94498 -0.00000 -0.00016 0.00016 -0.00000 1.94497 A36 1.94759 0.00001 0.00001 0.00007 0.00008 1.94767 A37 1.83902 0.00000 0.00006 0.00009 0.00015 1.83918 A38 1.92267 0.00000 0.00002 -0.00001 0.00001 1.92268 A39 1.94114 0.00000 -0.00002 0.00005 0.00004 1.94118 A40 1.94032 0.00000 0.00001 0.00000 0.00001 1.94033 A41 1.89045 -0.00000 -0.00002 -0.00002 -0.00004 1.89041 A42 1.89124 -0.00000 0.00000 -0.00002 -0.00002 1.89122 A43 1.87623 -0.00000 0.00000 -0.00001 -0.00001 1.87623 D1 -3.11426 0.00000 0.00104 -0.00004 0.00101 -3.11325 D2 0.02470 -0.00003 0.00101 -0.00022 0.00080 0.02549 D3 -1.00959 0.00002 0.00117 0.00018 0.00134 -1.00825 D4 2.12936 -0.00002 0.00114 -0.00000 0.00113 2.13050 D5 1.07201 0.00003 0.00184 -0.00015 0.00168 1.07369 D6 -2.07223 -0.00000 0.00181 -0.00033 0.00147 -2.07075 D7 -0.04904 0.00002 0.00467 0.00127 0.00595 -0.04309 D8 3.09198 0.00002 0.00438 0.00126 0.00564 3.09762 D9 3.09519 0.00005 0.00471 0.00145 0.00616 3.10135 D10 -0.04698 0.00005 0.00441 0.00144 0.00585 -0.04113 D11 3.13490 -0.00001 -0.00060 -0.00013 -0.00073 3.13416 D12 0.00190 -0.00002 -0.00162 0.00035 -0.00127 0.00064 D13 -0.00611 -0.00001 -0.00030 -0.00012 -0.00042 -0.00654 D14 -3.13911 -0.00002 -0.00132 0.00036 -0.00096 -3.14006 D15 -3.13896 0.00000 0.00021 -0.00006 0.00015 -3.13881 D16 0.00393 -0.00001 -0.00074 0.00011 -0.00063 0.00330 D17 0.00206 0.00000 -0.00008 -0.00007 -0.00015 0.00191 D18 -3.13823 -0.00002 -0.00103 0.00010 -0.00093 -3.13916 D19 0.00529 0.00001 0.00042 0.00051 0.00092 0.00622 D20 3.07766 -0.00005 -0.00178 0.00041 -0.00137 3.07629 D21 3.13846 0.00002 0.00141 0.00003 0.00144 3.13990 D22 -0.07236 -0.00003 -0.00079 -0.00006 -0.00086 -0.07322 D23 -0.00033 -0.00001 -0.00015 -0.00069 -0.00084 -0.00117 D24 3.13584 -0.00001 -0.00064 -0.00007 -0.00071 3.13513 D25 -3.07560 0.00003 0.00184 -0.00064 0.00119 -3.07442 D26 0.06057 0.00003 0.00134 -0.00002 0.00132 0.06189 D27 1.02459 0.00002 -0.00640 -0.00270 -0.00910 1.01549 D28 -2.18353 -0.00003 -0.00848 -0.00278 -0.01126 -2.19479 D29 -0.00380 0.00000 -0.00024 0.00049 0.00025 -0.00355 D30 3.13991 0.00000 -0.00026 0.00026 0.00000 3.13991 D31 -3.13986 -0.00000 0.00026 -0.00015 0.00012 -3.13974 D32 0.00385 -0.00000 0.00024 -0.00037 -0.00013 0.00372 D33 0.00292 0.00000 0.00035 -0.00011 0.00024 0.00316 D34 -3.14000 0.00002 0.00133 -0.00029 0.00104 -3.13897 D35 -3.14080 0.00000 0.00038 0.00011 0.00049 -3.14031 D36 -0.00054 0.00002 0.00135 -0.00007 0.00129 0.00075 D37 3.12558 -0.00000 0.00004 0.00108 0.00112 3.12670 D38 -0.01324 0.00002 0.00051 0.00107 0.00158 -0.01166 D39 3.12224 0.00001 0.00053 0.00017 0.00070 3.12294 D40 -1.00681 0.00001 0.00036 0.00023 0.00059 -1.00622 D41 0.96324 0.00001 0.00048 0.00024 0.00072 0.96395 D42 -0.02221 -0.00001 0.00005 0.00018 0.00023 -0.02199 D43 2.13192 -0.00001 -0.00013 0.00024 0.00012 2.13204 D44 -2.18122 -0.00001 -0.00000 0.00025 0.00024 -2.18097 D45 3.13575 0.00000 -0.00012 -0.00001 -0.00012 3.13562 D46 -1.05115 0.00000 -0.00014 -0.00000 -0.00014 -1.05128 D47 1.03899 0.00000 -0.00014 0.00002 -0.00012 1.03888 D48 1.02181 0.00000 -0.00006 0.00008 0.00002 1.02182 D49 3.11810 0.00000 -0.00008 0.00008 0.00000 3.11810 D50 -1.07495 0.00000 -0.00008 0.00010 0.00002 -1.07492 D51 -1.02877 -0.00000 -0.00004 -0.00019 -0.00022 -1.02900 D52 1.06752 -0.00000 -0.00006 -0.00018 -0.00024 1.06728 D53 -3.12553 -0.00000 -0.00006 -0.00016 -0.00022 -3.12574 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.019235 0.001800 NO RMS Displacement 0.005391 0.001200 NO Predicted change in Energy=-6.618810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204525 0.021819 0.081529 2 6 0 -0.073803 -0.106332 1.585213 3 6 0 1.292064 -0.036818 2.204472 4 6 0 2.447411 0.091566 1.430824 5 6 0 3.683744 0.160011 2.056354 6 6 0 3.794356 0.095935 3.436265 7 6 0 2.641664 -0.038217 4.206480 8 6 0 1.398544 -0.102441 3.597761 9 1 0 0.492158 -0.204160 4.179601 10 1 0 2.722554 -0.090357 5.285315 11 1 0 4.774663 0.146156 3.893155 12 8 0 4.872928 0.211125 1.325867 13 6 0 5.076738 1.224176 0.422519 14 6 0 6.435076 1.071616 -0.218982 15 6 0 6.733991 2.145083 -1.258822 16 1 0 7.727079 1.990502 -1.684287 17 1 0 6.005969 2.121959 -2.070638 18 1 0 6.700912 3.141509 -0.816979 19 1 0 7.177199 1.076126 0.585292 20 1 0 6.482185 0.067633 -0.651642 21 8 0 4.278222 2.090360 0.199130 22 1 0 2.396219 0.146076 0.353642 23 8 0 -1.057655 -0.260012 2.281517 24 1 0 -1.258913 -0.022419 -0.181915 25 1 0 0.221803 0.964957 -0.269442 26 1 0 0.328346 -0.787207 -0.425395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514786 0.000000 3 C 2.598097 1.501301 0.000000 4 C 2.976277 2.533677 1.396368 0.000000 5 C 4.363218 3.796324 2.404333 1.387261 0.000000 6 C 5.220230 4.293013 2.792204 2.415797 1.385819 7 C 5.011948 3.774843 2.414427 2.785471 2.397555 8 C 3.866414 2.493626 1.398892 2.415239 2.768927 9 H 4.163008 2.657204 2.137519 3.386185 3.850587 10 H 5.971580 4.637954 3.397169 3.868579 3.378278 11 H 6.271863 5.375683 3.874742 3.388533 2.136383 12 O 5.231132 4.963687 3.695404 2.430729 1.396561 13 C 5.427125 5.445198 4.369122 3.035267 2.396309 14 C 6.728796 6.856252 5.792438 4.425362 3.684834 15 C 7.378876 7.713849 6.809528 5.461309 4.922896 16 H 8.360871 8.714362 7.787291 6.417536 5.804450 17 H 6.900192 7.436004 6.719955 5.389440 5.125820 18 H 7.630520 7.887696 6.963229 5.696230 5.123345 19 H 7.473633 7.414518 6.204450 4.904607 3.899681 20 H 6.726941 6.929269 5.925003 4.540555 3.895259 21 O 4.938392 5.068215 4.178926 2.977266 2.743889 22 H 2.617891 2.771549 2.162910 1.079774 2.134747 23 O 2.376386 1.215081 2.361552 3.623917 4.765290 24 H 1.087700 2.129382 3.493212 4.043606 5.428903 25 H 1.092907 2.162126 2.875633 2.933776 4.247623 26 H 1.093365 2.160522 2.899661 2.950970 4.279602 6 7 8 9 10 6 C 0.000000 7 C 1.392812 0.000000 8 C 2.409429 1.385645 0.000000 9 H 3.398105 2.156070 1.081859 0.000000 10 H 2.145332 1.083119 2.144991 2.492031 0.000000 11 H 1.082715 2.163758 3.398123 4.306346 2.491023 12 O 2.372839 3.652210 4.163072 5.244750 4.515775 13 C 3.464116 4.673498 5.036982 6.097064 5.560302 14 C 4.613696 5.933500 6.427488 7.502894 6.740199 15 C 5.906293 7.168226 7.556769 8.605572 7.994657 16 H 6.728726 8.042281 8.504752 9.567957 8.828963 17 H 6.270725 7.442253 7.635907 8.653233 8.353754 18 H 5.984452 7.198839 7.624188 8.643375 7.969333 19 H 4.531274 5.909808 6.622450 7.697269 6.579875 20 H 4.892464 6.193718 6.627953 7.700338 7.029028 21 O 3.832871 4.823693 4.965039 5.953424 5.748470 22 H 3.385242 3.865044 3.403149 4.287899 4.948110 23 O 5.000215 4.176079 2.791100 2.451074 4.831311 24 H 6.216169 5.871351 4.621086 4.703414 6.763675 25 H 5.220210 5.186132 4.180827 4.608027 6.182456 26 H 5.263609 5.231318 4.219006 4.644649 6.231375 11 12 13 14 15 11 H 0.000000 12 O 2.569990 0.000000 13 C 3.646737 1.372534 0.000000 14 C 4.530245 2.359515 1.509927 0.000000 15 C 5.863237 3.726173 2.534061 1.524122 0.000000 16 H 6.574666 4.513689 3.471339 2.158875 1.091393 17 H 6.402089 4.058487 2.808081 2.171631 1.090687 18 H 5.904908 4.064537 2.801867 2.170881 1.090497 19 H 4.192729 2.570280 2.111954 1.094360 2.177122 20 H 4.855613 2.553593 2.113456 1.094256 2.178962 21 O 4.203832 2.270404 1.199085 2.421709 2.856470 22 H 4.264405 2.661492 2.890022 4.182929 5.041065 23 O 6.064510 6.025533 6.579474 8.010415 8.889783 24 H 7.282764 6.318815 6.485354 7.771470 8.351306 25 H 6.223036 4.974558 4.910845 6.214393 6.691798 26 H 6.268235 4.971600 5.226074 6.386703 7.094027 16 17 18 19 20 16 H 0.000000 17 H 1.768832 0.000000 18 H 1.769197 1.759002 0.000000 19 H 2.507876 3.085371 2.541460 0.000000 20 H 2.512677 2.541769 3.086080 1.740721 0.000000 21 O 3.930884 2.852711 2.829632 3.095457 3.110095 22 H 5.997761 4.776144 5.373393 4.876108 4.208547 23 O 9.897675 8.631908 9.020332 8.513240 8.096911 24 H 9.330435 7.806673 8.589095 8.541861 7.755859 25 H 7.706016 6.167620 6.856822 7.008598 6.335901 26 H 8.002607 6.588283 7.496515 7.169399 6.217047 21 22 23 24 25 21 O 0.000000 22 H 2.710360 0.000000 23 O 6.191298 3.976287 0.000000 24 H 5.938762 3.697999 2.483034 0.000000 25 H 4.235637 2.405594 3.105633 1.781879 0.000000 26 H 4.926656 2.398752 3.086471 1.778643 1.762314 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 2.481185 -2.482555 -0.270474 2 6 0 2.971112 -1.069252 -0.031467 3 6 0 1.976072 0.054935 -0.033597 4 6 0 0.621962 -0.158618 -0.299347 5 6 0 -0.255348 0.915824 -0.279468 6 6 0 0.188850 2.200061 -0.007588 7 6 0 1.540770 2.412640 0.251353 8 6 0 2.429436 1.349544 0.240898 9 1 0 3.482442 1.494937 0.442042 10 1 0 1.893537 3.414615 0.462891 11 1 0 -0.520651 3.017910 -0.005637 12 8 0 -1.603273 0.767724 -0.613454 13 6 0 -2.388125 -0.112975 0.088133 14 6 0 -3.800228 -0.076316 -0.445251 15 6 0 -4.737067 -1.047429 0.263423 16 1 0 -5.741843 -0.974914 -0.156466 17 1 0 -4.393916 -2.077057 0.155209 18 1 0 -4.794421 -0.831359 1.330760 19 1 0 -4.154013 0.955685 -0.359025 20 1 0 -3.749901 -0.276982 -1.519773 21 8 0 -1.985778 -0.794820 0.988694 22 1 0 0.242837 -1.146786 -0.513119 23 8 0 4.149875 -0.846845 0.162119 24 1 0 3.328705 -3.161190 -0.205229 25 1 0 1.727148 -2.765599 0.468282 26 1 0 2.021768 -2.572902 -1.258512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3139060 0.3609008 0.2952095 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 841.9652717018 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= 1.63D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000644 -0.000010 0.000240 Ang= -0.08 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) = -652.287687175 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000028536 -0.000013843 -0.000017125 2 6 0.000078506 -0.000017493 0.000007566 3 6 -0.000063874 -0.000000754 0.000046922 4 6 0.000148307 0.000028829 0.000023403 5 6 -0.000026885 0.000011415 -0.000157186 6 6 -0.000075265 -0.000003940 0.000124109 7 6 0.000122041 0.000011512 0.000002156 8 6 -0.000037331 -0.000020683 -0.000052256 9 1 -0.000004501 0.000002498 -0.000010382 10 1 -0.000010488 -0.000005117 0.000002640 11 1 0.000008089 0.000010583 -0.000020494 12 8 -0.000048900 -0.000001407 0.000036437 13 6 -0.000014748 -0.000004265 -0.000011736 14 6 0.000017393 0.000008022 0.000002973 15 6 0.000002610 -0.000002368 0.000000597 16 1 0.000000914 0.000001442 -0.000001064 17 1 -0.000000444 -0.000000260 0.000001596 18 1 -0.000000423 0.000000189 -0.000000072 19 1 0.000002744 -0.000002493 -0.000004252 20 1 -0.000001775 0.000001432 -0.000003441 21 8 -0.000033139 -0.000049053 0.000038481 22 1 0.000005224 0.000012858 -0.000014992 23 8 -0.000029486 0.000021998 0.000012784 24 1 0.000000287 0.000006129 -0.000009156 25 1 -0.000016427 0.000000086 -0.000004644 26 1 0.000006108 0.000004683 0.000007133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157186 RMS 0.000038658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178696 RMS 0.000029751 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= -3.31D-06 DEPred=-6.62D-07 R= 5.00D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 4.9115D-01 6.0983D-02 Trust test= 5.00D+00 RLast= 2.03D-02 DXMaxT set to 2.92D-01 ITU= 1 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00203 0.00447 0.00592 0.00630 0.00655 Eigenvalues --- 0.01707 0.02058 0.02114 0.02160 0.02197 Eigenvalues --- 0.02220 0.02224 0.02229 0.02249 0.02551 Eigenvalues --- 0.03556 0.03879 0.05167 0.05242 0.05567 Eigenvalues --- 0.05642 0.07208 0.07419 0.09703 0.13344 Eigenvalues --- 0.14014 0.15871 0.15970 0.16000 0.16001 Eigenvalues --- 0.16001 0.16012 0.16047 0.16204 0.16451 Eigenvalues --- 0.21365 0.21889 0.22517 0.23082 0.23635 Eigenvalues --- 0.23897 0.24848 0.25001 0.25153 0.27278 Eigenvalues --- 0.28289 0.29984 0.30930 0.31527 0.33014 Eigenvalues --- 0.34322 0.34364 0.34479 0.34501 0.34650 Eigenvalues --- 0.34731 0.34755 0.35110 0.35638 0.35790 Eigenvalues --- 0.35848 0.36625 0.40536 0.42919 0.43615 Eigenvalues --- 0.46853 0.47209 0.47702 0.49174 0.51787 Eigenvalues --- 0.96631 1.05766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.26992210D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05958 0.64591 -1.55414 1.36399 -0.35125 RFO-DIIS coefs: -0.15406 0.00024 -0.01027 Iteration 1 RMS(Cart)= 0.00219594 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86253 0.00003 0.00018 -0.00011 0.00006 2.86260 R2 2.05546 0.00000 -0.00001 0.00001 0.00000 2.05546 R3 2.06530 -0.00000 -0.00005 0.00003 -0.00002 2.06527 R4 2.06616 -0.00000 0.00004 -0.00003 0.00001 2.06617 R5 2.83705 -0.00001 -0.00037 0.00023 -0.00013 2.83691 R6 2.29617 0.00003 0.00019 -0.00010 0.00009 2.29626 R7 2.63875 0.00005 0.00025 -0.00004 0.00021 2.63896 R8 2.64352 -0.00002 -0.00020 0.00004 -0.00016 2.64336 R9 2.62154 -0.00011 -0.00032 0.00006 -0.00026 2.62128 R10 2.04048 0.00002 0.00003 -0.00003 0.00000 2.04048 R11 2.61882 0.00007 0.00046 -0.00016 0.00030 2.61912 R12 2.63912 -0.00010 -0.00040 0.00013 -0.00027 2.63885 R13 2.63203 -0.00007 -0.00027 -0.00000 -0.00027 2.63176 R14 2.04603 -0.00000 -0.00001 0.00002 0.00001 2.04604 R15 2.61849 0.00006 0.00032 -0.00009 0.00023 2.61872 R16 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R17 2.04442 -0.00000 -0.00004 0.00002 -0.00002 2.04440 R18 2.59371 -0.00006 -0.00025 0.00014 -0.00011 2.59360 R19 2.85335 0.00002 0.00021 -0.00017 0.00004 2.85339 R20 2.26594 -0.00002 -0.00003 0.00004 0.00001 2.26595 R21 2.88017 -0.00000 -0.00007 0.00007 -0.00000 2.88017 R22 2.06804 -0.00000 0.00001 -0.00002 -0.00001 2.06804 R23 2.06784 0.00000 -0.00001 0.00001 -0.00000 2.06784 R24 2.06243 0.00000 0.00001 -0.00001 0.00000 2.06244 R25 2.06110 -0.00000 -0.00000 0.00000 -0.00000 2.06110 R26 2.06074 -0.00000 -0.00000 0.00000 -0.00000 2.06074 A1 1.89720 0.00001 -0.00017 0.00017 -0.00000 1.89720 A2 1.93706 0.00001 0.00041 -0.00023 0.00017 1.93723 A3 1.93433 -0.00001 -0.00015 0.00001 -0.00015 1.93418 A4 1.91289 -0.00002 -0.00001 -0.00008 -0.00009 1.91280 A5 1.90716 0.00000 -0.00004 0.00011 0.00007 1.90722 A6 1.87500 0.00000 -0.00003 0.00003 -0.00000 1.87500 A7 2.07608 0.00006 0.00042 -0.00021 0.00021 2.07629 A8 2.10561 -0.00004 -0.00024 0.00001 -0.00023 2.10538 A9 2.10150 -0.00002 -0.00017 0.00020 0.00002 2.10152 A10 2.12760 0.00003 0.00018 -0.00018 -0.00000 2.12760 A11 2.06907 -0.00002 -0.00025 0.00023 -0.00002 2.06905 A12 2.08651 -0.00001 0.00007 -0.00005 0.00002 2.08653 A13 2.08529 -0.00000 0.00003 -0.00004 -0.00001 2.08527 A14 2.11546 0.00001 -0.00002 -0.00006 -0.00009 2.11537 A15 2.08241 -0.00000 -0.00001 0.00010 0.00010 2.08251 A16 2.11512 0.00002 -0.00013 0.00009 -0.00004 2.11508 A17 2.12330 -0.00004 0.00073 -0.00034 0.00040 2.12370 A18 2.04267 0.00002 -0.00060 0.00025 -0.00035 2.04232 A19 2.08178 0.00000 0.00015 -0.00006 0.00009 2.08186 A20 2.08324 -0.00002 -0.00006 -0.00018 -0.00024 2.08300 A21 2.11816 0.00002 -0.00009 0.00025 0.00015 2.11831 A22 2.09903 -0.00002 -0.00011 0.00003 -0.00008 2.09895 A23 2.08706 0.00002 0.00023 -0.00006 0.00017 2.08723 A24 2.09709 -0.00000 -0.00013 0.00004 -0.00009 2.09700 A25 2.09862 0.00001 -0.00001 0.00003 0.00002 2.09864 A26 2.06724 -0.00002 0.00026 -0.00027 -0.00001 2.06723 A27 2.11732 0.00000 -0.00024 0.00023 -0.00001 2.11731 A28 2.09176 -0.00018 -0.00001 0.00002 0.00002 2.09177 A29 1.91626 0.00005 0.00024 -0.00015 0.00008 1.91634 A30 2.16145 -0.00010 -0.00043 0.00032 -0.00011 2.16134 A31 2.20547 0.00005 0.00020 -0.00016 0.00003 2.20550 A32 1.97701 0.00000 -0.00004 0.00002 -0.00002 1.97698 A33 1.87276 0.00000 0.00005 -0.00001 0.00003 1.87280 A34 1.87488 -0.00000 0.00004 -0.00009 -0.00005 1.87483 A35 1.94497 -0.00000 -0.00006 0.00008 0.00002 1.94500 A36 1.94767 -0.00000 -0.00000 -0.00000 -0.00001 1.94766 A37 1.83918 0.00000 0.00004 -0.00001 0.00003 1.83920 A38 1.92268 0.00000 0.00000 0.00001 0.00002 1.92270 A39 1.94118 -0.00000 -0.00002 0.00002 0.00000 1.94118 A40 1.94033 -0.00000 -0.00001 0.00001 -0.00000 1.94032 A41 1.89041 0.00000 0.00001 -0.00001 -0.00000 1.89041 A42 1.89122 -0.00000 0.00001 -0.00002 -0.00001 1.89122 A43 1.87623 0.00000 0.00001 -0.00001 -0.00000 1.87622 D1 -3.11325 0.00000 0.00021 -0.00086 -0.00065 -3.11390 D2 0.02549 -0.00000 0.00022 -0.00089 -0.00067 0.02483 D3 -1.00825 -0.00000 0.00034 -0.00099 -0.00065 -1.00890 D4 2.13050 -0.00001 0.00035 -0.00102 -0.00067 2.12982 D5 1.07369 -0.00000 0.00046 -0.00110 -0.00064 1.07305 D6 -2.07075 -0.00001 0.00048 -0.00114 -0.00066 -2.07141 D7 -0.04309 0.00001 0.00223 -0.00003 0.00220 -0.04089 D8 3.09762 0.00001 0.00203 0.00014 0.00216 3.09978 D9 3.10135 0.00001 0.00222 0.00000 0.00222 3.10357 D10 -0.04113 0.00001 0.00201 0.00017 0.00218 -0.03894 D11 3.13416 -0.00000 -0.00020 -0.00002 -0.00022 3.13394 D12 0.00064 0.00000 -0.00012 0.00022 0.00010 0.00074 D13 -0.00654 -0.00000 0.00001 -0.00019 -0.00019 -0.00672 D14 -3.14006 0.00000 0.00009 0.00005 0.00014 -3.13993 D15 -3.13881 0.00001 0.00028 -0.00002 0.00026 -3.13856 D16 0.00330 0.00000 0.00011 -0.00009 0.00002 0.00332 D17 0.00191 0.00001 0.00009 0.00014 0.00023 0.00214 D18 -3.13916 0.00000 -0.00009 0.00008 -0.00001 -3.13916 D19 0.00622 -0.00001 -0.00027 0.00022 -0.00005 0.00617 D20 3.07629 0.00001 -0.00021 0.00032 0.00012 3.07641 D21 3.13990 -0.00001 -0.00035 -0.00001 -0.00037 3.13953 D22 -0.07322 0.00000 -0.00029 0.00008 -0.00020 -0.07341 D23 -0.00117 0.00001 0.00044 -0.00019 0.00024 -0.00092 D24 3.13513 0.00001 0.00041 -0.00014 0.00027 3.13540 D25 -3.07442 0.00000 0.00032 -0.00026 0.00006 -3.07436 D26 0.06189 -0.00000 0.00029 -0.00021 0.00008 0.06197 D27 1.01549 -0.00004 -0.00362 -0.00053 -0.00415 1.01134 D28 -2.19479 -0.00002 -0.00354 -0.00044 -0.00398 -2.19877 D29 -0.00355 -0.00001 -0.00034 0.00014 -0.00020 -0.00375 D30 3.13991 -0.00001 -0.00038 0.00018 -0.00020 3.13971 D31 -3.13974 -0.00000 -0.00031 0.00009 -0.00022 -3.13997 D32 0.00372 -0.00000 -0.00035 0.00012 -0.00022 0.00350 D33 0.00316 -0.00000 0.00008 -0.00011 -0.00003 0.00313 D34 -3.13897 0.00000 0.00026 -0.00005 0.00021 -3.13876 D35 -3.14031 -0.00000 0.00012 -0.00015 -0.00003 -3.14034 D36 0.00075 0.00000 0.00029 -0.00009 0.00021 0.00095 D37 3.12670 -0.00002 -0.00022 -0.00010 -0.00032 3.12638 D38 -0.01166 -0.00002 -0.00018 -0.00012 -0.00029 -0.01195 D39 3.12294 0.00000 0.00024 0.00022 0.00046 3.12341 D40 -1.00622 0.00000 0.00016 0.00034 0.00050 -1.00572 D41 0.96395 0.00000 0.00025 0.00028 0.00053 0.96448 D42 -0.02199 0.00000 0.00019 0.00024 0.00044 -0.02155 D43 2.13204 0.00000 0.00012 0.00036 0.00047 2.13252 D44 -2.18097 0.00000 0.00020 0.00030 0.00050 -2.18047 D45 3.13562 0.00000 -0.00006 0.00010 0.00004 3.13566 D46 -1.05128 0.00000 -0.00006 0.00011 0.00005 -1.05123 D47 1.03888 0.00000 -0.00007 0.00011 0.00004 1.03892 D48 1.02182 -0.00000 -0.00004 0.00004 -0.00000 1.02182 D49 3.11810 -0.00000 -0.00004 0.00005 0.00000 3.11811 D50 -1.07492 -0.00000 -0.00005 0.00005 -0.00000 -1.07493 D51 -1.02900 0.00000 -0.00004 -0.00001 -0.00005 -1.02905 D52 1.06728 0.00000 -0.00004 0.00000 -0.00004 1.06724 D53 -3.12574 -0.00000 -0.00005 0.00001 -0.00005 -3.12579 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007439 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-3.446277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203819 0.022526 0.081288 2 6 0 -0.073318 -0.104582 1.585114 3 6 0 1.292408 -0.036236 2.204639 4 6 0 2.448003 0.092754 1.431264 5 6 0 3.684109 0.160322 2.057030 6 6 0 3.794412 0.094842 3.437060 7 6 0 2.641730 -0.040124 4.206888 8 6 0 1.398621 -0.103546 3.597783 9 1 0 0.492108 -0.205693 4.179331 10 1 0 2.722293 -0.093551 5.285684 11 1 0 4.774719 0.144681 3.893999 12 8 0 4.873597 0.212134 1.327361 13 6 0 5.076003 1.223398 0.421790 14 6 0 6.435303 1.072436 -0.218098 15 6 0 6.732933 2.144486 -1.259764 16 1 0 7.726738 1.991171 -1.684014 17 1 0 6.005715 2.118245 -2.072205 18 1 0 6.697348 3.141703 -0.819907 19 1 0 7.176654 1.080062 0.586862 20 1 0 6.484877 0.067712 -0.648758 21 8 0 4.275683 2.087202 0.195628 22 1 0 2.396893 0.148677 0.354150 23 8 0 -1.057588 -0.256515 2.281294 24 1 0 -1.258205 -0.021334 -0.182229 25 1 0 0.223005 0.965115 -0.270515 26 1 0 0.328704 -0.787237 -0.424840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514820 0.000000 3 C 2.598225 1.501230 0.000000 4 C 2.976496 2.533707 1.396477 0.000000 5 C 4.363317 3.796201 2.404300 1.387122 0.000000 6 C 5.220373 4.292880 2.792144 2.415790 1.385979 7 C 5.012150 3.774830 2.414474 2.785548 2.397629 8 C 3.866452 2.493481 1.398808 2.415273 2.768935 9 H 4.162975 2.657046 2.137430 3.386218 3.850585 10 H 5.971712 4.637864 3.397159 3.868656 3.378424 11 H 6.271964 5.375551 3.874681 3.388417 2.136382 12 O 5.231521 4.963741 3.695432 2.430752 1.396418 13 C 5.425362 5.443562 4.368159 3.033773 2.396145 14 C 6.728291 6.855589 5.792079 4.424786 3.684729 15 C 7.376969 7.712114 6.808594 5.460024 4.922739 16 H 8.359761 8.713223 7.786694 6.416696 5.804332 17 H 6.898397 7.434486 6.719259 5.388341 5.125807 18 H 7.626764 7.884442 6.961361 5.693926 5.122988 19 H 7.472976 7.413635 6.203843 4.903869 3.899382 20 H 6.728571 6.930353 5.925741 4.541307 3.895403 21 O 4.933752 5.064425 4.176726 2.974060 2.743655 22 H 2.618028 2.771526 2.162958 1.079775 2.134681 23 O 2.376302 1.215128 2.361542 3.624046 4.765264 24 H 1.087701 2.129410 3.493277 4.043804 5.428973 25 H 1.092894 2.162272 2.876233 2.933885 4.247870 26 H 1.093372 2.160452 2.899464 2.951429 4.279754 6 7 8 9 10 6 C 0.000000 7 C 1.392670 0.000000 8 C 2.409358 1.385766 0.000000 9 H 3.398015 2.156165 1.081850 0.000000 10 H 2.145307 1.083119 2.145044 2.492051 0.000000 11 H 1.082718 2.163723 3.398146 4.306383 2.491183 12 O 2.372599 3.651923 4.162923 5.244594 4.515514 13 C 3.465251 4.674307 5.036948 6.097009 5.561634 14 C 4.614128 5.933759 6.427445 7.502838 6.740740 15 C 5.907292 7.169014 7.556739 8.605522 7.996057 16 H 6.729387 8.042773 8.504721 9.567910 8.829905 17 H 6.271843 7.443249 7.636127 8.653453 8.355323 18 H 5.985997 7.200051 7.623918 8.643058 7.971585 19 H 4.531429 5.909733 6.622102 7.696893 6.580093 20 H 4.892161 6.193440 6.628155 7.700550 7.028559 21 O 3.835102 4.825508 4.965030 5.953378 5.751293 22 H 3.385306 3.865124 3.403134 4.287866 4.948190 23 O 5.000115 4.176085 2.790969 2.450853 4.831192 24 H 6.216244 5.871472 4.621036 4.703274 6.763701 25 H 5.220962 5.187280 4.181847 4.609158 6.183734 26 H 5.263409 5.230790 4.218253 4.643629 6.230614 11 12 13 14 15 11 H 0.000000 12 O 2.569428 0.000000 13 C 3.648375 1.372473 0.000000 14 C 4.530741 2.359553 1.509948 0.000000 15 C 5.864734 3.726168 2.534057 1.524121 0.000000 16 H 6.575574 4.513731 3.471352 2.158886 1.091394 17 H 6.403585 4.058571 2.808046 2.171630 1.090686 18 H 5.907585 4.064382 2.801868 2.170877 1.090497 19 H 4.193017 2.570157 2.111996 1.094357 2.177134 20 H 4.854607 2.553845 2.113436 1.094256 2.178956 21 O 4.207182 2.270287 1.199091 2.421752 2.856489 22 H 4.264341 2.661810 2.887427 4.182052 5.038772 23 O 6.064452 6.025660 6.577905 8.009774 8.887976 24 H 7.282813 6.319206 6.483547 7.770951 8.349260 25 H 6.223696 4.974756 4.908929 6.213447 6.689447 26 H 6.268006 4.972425 5.224585 6.386837 7.092690 16 17 18 19 20 16 H 0.000000 17 H 1.768830 0.000000 18 H 1.769194 1.758998 0.000000 19 H 2.507905 3.085377 2.541474 0.000000 20 H 2.512702 2.541748 3.086074 1.740737 0.000000 21 O 3.930911 2.852550 2.829796 3.095646 3.109963 22 H 5.996345 4.773886 5.369407 4.875218 4.209987 23 O 9.896471 8.630335 9.016893 8.512360 8.098092 24 H 9.329241 7.804763 8.585002 8.541160 7.757634 25 H 7.704336 6.165674 6.852481 7.007249 6.337148 26 H 8.002249 6.586660 7.493482 7.169712 6.219288 21 22 23 24 25 21 O 0.000000 22 H 2.704231 0.000000 23 O 6.187632 3.976368 0.000000 24 H 5.934022 3.698154 2.482842 0.000000 25 H 4.230907 2.404696 3.105483 1.781813 0.000000 26 H 4.921994 2.400035 3.086524 1.778692 1.762307 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 2.479752 -2.482752 -0.272216 2 6 0 2.969984 -1.069829 -0.031378 3 6 0 1.975676 0.054911 -0.033581 4 6 0 0.621191 -0.157975 -0.298525 5 6 0 -0.255399 0.916872 -0.278495 6 6 0 0.189783 2.201059 -0.007177 7 6 0 1.541858 2.413019 0.250688 8 6 0 2.429962 1.349296 0.240013 9 1 0 3.483156 1.494123 0.440527 10 1 0 1.895468 3.414832 0.461584 11 1 0 -0.519449 3.019144 -0.004891 12 8 0 -1.603570 0.769974 -0.611418 13 6 0 -2.387555 -0.113305 0.087773 14 6 0 -3.800432 -0.074465 -0.443466 15 6 0 -4.736470 -1.047790 0.263227 16 1 0 -5.741832 -0.973646 -0.154971 17 1 0 -4.393690 -2.077114 0.151022 18 1 0 -4.792254 -0.835345 1.331374 19 1 0 -4.153855 0.957315 -0.353235 20 1 0 -3.751644 -0.271513 -1.518727 21 8 0 -1.983961 -0.798635 0.985131 22 1 0 0.241422 -1.146076 -0.511472 23 8 0 4.148711 -0.848337 0.163759 24 1 0 3.327036 -3.161710 -0.207263 25 1 0 1.725228 -2.766556 0.465732 26 1 0 2.020877 -2.571717 -1.260639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3134192 0.3610716 0.2952361 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 842.0035837295 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= 1.63D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000304 -0.000039 0.000079 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) = -652.287687554 A.U. after 9 cycles NFock= 9 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 0.000000376 -0.000037259 -0.000007460 2 6 -0.000027463 0.000006036 0.000001960 3 6 0.000000661 -0.000010197 0.000006510 4 6 0.000013137 0.000008901 -0.000016105 5 6 -0.000015764 -0.000007492 0.000011767 6 6 -0.000008415 0.000000442 0.000012825 7 6 0.000000066 -0.000000147 -0.000002285 8 6 0.000014893 0.000000520 0.000006575 9 1 -0.000007684 -0.000000547 -0.000004108 10 1 -0.000000948 -0.000001105 0.000001132 11 1 0.000003866 0.000001188 -0.000008533 12 8 0.000004474 -0.000001135 0.000009978 13 6 0.000005748 0.000015000 -0.000020522 14 6 -0.000000341 0.000010547 0.000006218 15 6 0.000002951 -0.000002406 -0.000001920 16 1 0.000000105 0.000000483 0.000000212 17 1 -0.000000589 -0.000000635 0.000001608 18 1 -0.000000068 0.000000538 0.000000530 19 1 0.000001141 -0.000003193 -0.000003849 20 1 0.000000779 -0.000001713 -0.000004328 21 8 -0.000007290 -0.000014218 0.000006762 22 1 0.000000102 0.000000698 0.000003737 23 8 0.000021164 0.000012611 0.000001661 24 1 0.000001820 0.000003441 -0.000003282 25 1 -0.000006127 0.000008892 0.000002939 26 1 0.000003405 0.000010750 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037259 RMS 0.000008946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022227 RMS 0.000006007 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= -3.79D-07 DEPred=-3.45D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.64D-03 DXMaxT set to 2.92D-01 ITU= 0 1 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00202 0.00405 0.00447 0.00623 0.00658 Eigenvalues --- 0.01707 0.02063 0.02120 0.02160 0.02196 Eigenvalues --- 0.02219 0.02222 0.02226 0.02261 0.02557 Eigenvalues --- 0.03547 0.03877 0.05139 0.05245 0.05567 Eigenvalues --- 0.05642 0.07206 0.07410 0.09703 0.13340 Eigenvalues --- 0.14268 0.15506 0.15994 0.16000 0.16000 Eigenvalues --- 0.16005 0.16011 0.16045 0.16179 0.16517 Eigenvalues --- 0.21295 0.21891 0.22510 0.23028 0.23620 Eigenvalues --- 0.24041 0.25000 0.25062 0.25589 0.27929 Eigenvalues --- 0.29402 0.29989 0.31099 0.31720 0.33456 Eigenvalues --- 0.34323 0.34366 0.34501 0.34522 0.34651 Eigenvalues --- 0.34731 0.34755 0.35114 0.35638 0.35802 Eigenvalues --- 0.35851 0.36855 0.40950 0.42929 0.43752 Eigenvalues --- 0.46846 0.47473 0.47723 0.48686 0.55453 Eigenvalues --- 0.97012 1.06037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.01991816D-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. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.74619 -0.79720 0.05183 -0.00965 0.00883 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00109650 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86260 0.00001 0.00006 -0.00003 0.00003 2.86263 R2 2.05546 -0.00000 -0.00000 -0.00000 -0.00001 2.05545 R3 2.06527 0.00000 -0.00001 0.00003 0.00001 2.06529 R4 2.06617 -0.00001 0.00000 -0.00002 -0.00001 2.06616 R5 2.83691 0.00001 -0.00004 0.00002 -0.00002 2.83689 R6 2.29626 -0.00002 0.00004 -0.00004 0.00000 2.29626 R7 2.63896 0.00001 0.00012 -0.00006 0.00006 2.63902 R8 2.64336 0.00000 -0.00008 0.00004 -0.00004 2.64332 R9 2.62128 -0.00000 -0.00017 0.00013 -0.00005 2.62123 R10 2.04048 -0.00000 -0.00000 -0.00002 -0.00003 2.04045 R11 2.61912 0.00000 0.00017 -0.00008 0.00009 2.61921 R12 2.63885 0.00001 -0.00015 0.00012 -0.00003 2.63882 R13 2.63176 -0.00000 -0.00017 0.00009 -0.00008 2.63169 R14 2.04604 -0.00000 0.00000 -0.00000 0.00000 2.04604 R15 2.61872 -0.00000 0.00014 -0.00009 0.00004 2.61876 R16 2.04680 0.00000 -0.00000 0.00001 0.00000 2.04680 R17 2.04440 0.00000 -0.00001 0.00002 0.00001 2.04441 R18 2.59360 0.00001 -0.00006 0.00007 0.00001 2.59361 R19 2.85339 0.00000 0.00002 0.00000 0.00002 2.85341 R20 2.26595 -0.00001 0.00001 -0.00000 0.00000 2.26596 R21 2.88017 -0.00000 -0.00000 -0.00001 -0.00001 2.88016 R22 2.06804 -0.00000 -0.00000 -0.00000 -0.00001 2.06803 R23 2.06784 0.00000 0.00000 0.00001 0.00001 2.06786 R24 2.06244 0.00000 0.00000 -0.00000 0.00000 2.06244 R25 2.06110 -0.00000 -0.00000 -0.00000 -0.00000 2.06109 R26 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 A1 1.89720 0.00001 0.00005 -0.00003 0.00002 1.89722 A2 1.93723 -0.00001 0.00008 -0.00013 -0.00005 1.93718 A3 1.93418 0.00001 -0.00008 0.00015 0.00006 1.93425 A4 1.91280 -0.00001 -0.00008 -0.00001 -0.00009 1.91271 A5 1.90722 0.00000 0.00005 0.00004 0.00008 1.90731 A6 1.87500 -0.00000 -0.00000 -0.00002 -0.00002 1.87498 A7 2.07629 0.00001 0.00015 -0.00011 0.00004 2.07632 A8 2.10538 0.00001 -0.00015 0.00017 0.00003 2.10540 A9 2.10152 -0.00002 -0.00000 -0.00006 -0.00006 2.10146 A10 2.12760 0.00001 0.00004 -0.00005 -0.00001 2.12759 A11 2.06905 -0.00001 -0.00004 0.00001 -0.00003 2.06902 A12 2.08653 -0.00000 -0.00001 0.00005 0.00004 2.08657 A13 2.08527 -0.00001 -0.00001 -0.00004 -0.00005 2.08522 A14 2.11537 0.00000 -0.00002 -0.00002 -0.00004 2.11533 A15 2.08251 0.00000 0.00003 0.00006 0.00009 2.08260 A16 2.11508 0.00001 0.00000 0.00000 0.00000 2.11509 A17 2.12370 -0.00001 0.00015 0.00007 0.00021 2.12391 A18 2.04232 0.00000 -0.00014 -0.00008 -0.00022 2.04211 A19 2.08186 0.00000 0.00005 -0.00000 0.00004 2.08190 A20 2.08300 -0.00001 -0.00018 0.00004 -0.00014 2.08286 A21 2.11831 0.00001 0.00014 -0.00004 0.00010 2.11841 A22 2.09895 -0.00001 -0.00006 0.00002 -0.00004 2.09891 A23 2.08723 0.00000 0.00011 -0.00004 0.00006 2.08729 A24 2.09700 0.00000 -0.00004 0.00002 -0.00002 2.09698 A25 2.09864 0.00001 0.00003 -0.00002 0.00001 2.09866 A26 2.06723 -0.00001 -0.00008 0.00003 -0.00005 2.06717 A27 2.11731 0.00001 0.00005 -0.00000 0.00004 2.11735 A28 2.09177 -0.00002 -0.00012 0.00032 0.00019 2.09197 A29 1.91634 0.00001 0.00007 -0.00005 0.00002 1.91636 A30 2.16134 -0.00002 -0.00011 0.00008 -0.00003 2.16131 A31 2.20550 0.00001 0.00004 -0.00003 0.00001 2.20551 A32 1.97698 0.00000 -0.00001 0.00003 0.00002 1.97700 A33 1.87280 0.00000 0.00003 0.00002 0.00005 1.87285 A34 1.87483 -0.00000 -0.00004 0.00001 -0.00003 1.87480 A35 1.94500 -0.00000 0.00002 -0.00001 0.00001 1.94500 A36 1.94766 -0.00000 -0.00001 -0.00003 -0.00004 1.94762 A37 1.83920 0.00000 0.00001 -0.00003 -0.00001 1.83919 A38 1.92270 0.00000 0.00001 -0.00001 0.00001 1.92270 A39 1.94118 -0.00000 -0.00000 -0.00001 -0.00001 1.94117 A40 1.94032 -0.00000 -0.00000 -0.00000 -0.00001 1.94032 A41 1.89041 0.00000 0.00000 0.00001 0.00001 1.89042 A42 1.89122 0.00000 -0.00000 0.00000 -0.00000 1.89122 A43 1.87622 0.00000 -0.00000 0.00001 0.00000 1.87623 D1 -3.11390 0.00000 -0.00058 -0.00040 -0.00098 -3.11488 D2 0.02483 0.00000 -0.00060 -0.00040 -0.00100 0.02383 D3 -1.00890 -0.00001 -0.00061 -0.00051 -0.00112 -1.01001 D4 2.12982 -0.00001 -0.00063 -0.00050 -0.00113 2.12869 D5 1.07305 -0.00001 -0.00061 -0.00052 -0.00113 1.07192 D6 -2.07141 -0.00001 -0.00064 -0.00051 -0.00115 -2.07256 D7 -0.04089 0.00000 0.00140 -0.00021 0.00120 -0.03970 D8 3.09978 0.00000 0.00139 -0.00030 0.00109 3.10087 D9 3.10357 0.00000 0.00143 -0.00021 0.00121 3.10478 D10 -0.03894 0.00000 0.00141 -0.00030 0.00111 -0.03783 D11 3.13394 -0.00000 -0.00013 -0.00001 -0.00015 3.13380 D12 0.00074 0.00000 0.00013 -0.00014 -0.00001 0.00073 D13 -0.00672 -0.00000 -0.00012 0.00008 -0.00004 -0.00676 D14 -3.13993 0.00000 0.00015 -0.00005 0.00010 -3.13983 D15 -3.13856 0.00000 0.00019 -0.00013 0.00007 -3.13849 D16 0.00332 0.00000 0.00005 0.00002 0.00007 0.00339 D17 0.00214 -0.00000 0.00018 -0.00021 -0.00003 0.00211 D18 -3.13916 0.00000 0.00004 -0.00007 -0.00003 -3.13919 D19 0.00617 -0.00000 -0.00009 0.00015 0.00006 0.00623 D20 3.07641 0.00000 0.00015 -0.00006 0.00010 3.07650 D21 3.13953 -0.00000 -0.00035 0.00028 -0.00007 3.13946 D22 -0.07341 0.00000 -0.00011 0.00007 -0.00004 -0.07345 D23 -0.00092 0.00000 0.00023 -0.00024 -0.00000 -0.00093 D24 3.13540 0.00000 0.00025 -0.00024 0.00001 3.13541 D25 -3.07436 -0.00000 -0.00001 -0.00005 -0.00006 -3.07441 D26 0.06197 -0.00000 0.00000 -0.00005 -0.00004 0.06192 D27 1.01134 -0.00001 -0.00233 -0.00000 -0.00233 1.00901 D28 -2.19877 -0.00001 -0.00209 -0.00020 -0.00228 -2.20106 D29 -0.00375 -0.00000 -0.00017 0.00010 -0.00007 -0.00382 D30 3.13971 -0.00000 -0.00015 0.00010 -0.00006 3.13966 D31 -3.13997 -0.00000 -0.00018 0.00010 -0.00008 -3.14005 D32 0.00350 -0.00000 -0.00017 0.00010 -0.00007 0.00343 D33 0.00313 0.00000 -0.00004 0.00013 0.00009 0.00322 D34 -3.13876 0.00000 0.00011 -0.00002 0.00009 -3.13867 D35 -3.14034 0.00000 -0.00005 0.00012 0.00007 -3.14027 D36 0.00095 0.00000 0.00010 -0.00002 0.00007 0.00103 D37 3.12638 -0.00000 -0.00032 0.00030 -0.00002 3.12636 D38 -0.01195 -0.00000 -0.00031 0.00026 -0.00005 -0.01200 D39 3.12341 0.00000 0.00033 0.00013 0.00046 3.12386 D40 -1.00572 0.00000 0.00036 0.00016 0.00052 -1.00520 D41 0.96448 0.00000 0.00037 0.00014 0.00051 0.96499 D42 -0.02155 0.00000 0.00031 0.00017 0.00048 -0.02106 D43 2.13252 0.00000 0.00035 0.00020 0.00055 2.13306 D44 -2.18047 0.00000 0.00036 0.00018 0.00054 -2.17993 D45 3.13566 0.00000 0.00004 0.00004 0.00008 3.13575 D46 -1.05123 0.00000 0.00005 0.00005 0.00009 -1.05114 D47 1.03892 0.00000 0.00004 0.00005 0.00008 1.03900 D48 1.02182 -0.00000 -0.00000 -0.00001 -0.00001 1.02181 D49 3.11811 -0.00000 0.00000 -0.00001 -0.00000 3.11811 D50 -1.07493 -0.00000 -0.00000 -0.00000 -0.00001 -1.07493 D51 -1.02905 0.00000 -0.00002 0.00005 0.00003 -1.02902 D52 1.06724 0.00000 -0.00002 0.00006 0.00004 1.06728 D53 -3.12579 0.00000 -0.00003 0.00006 0.00003 -3.12576 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004064 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-5.051281D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203529 0.022797 0.081245 2 6 0 -0.073190 -0.103774 1.585146 3 6 0 1.292509 -0.035979 2.204769 4 6 0 2.448168 0.093432 1.431500 5 6 0 3.684191 0.160627 2.057417 6 6 0 3.794369 0.094292 3.437463 7 6 0 2.641682 -0.041154 4.207125 8 6 0 1.398606 -0.104125 3.597861 9 1 0 0.492002 -0.206559 4.179229 10 1 0 2.722129 -0.095301 5.285896 11 1 0 4.774698 0.143880 3.894386 12 8 0 4.873892 0.212956 1.328158 13 6 0 5.075637 1.223179 0.421268 14 6 0 6.435443 1.072864 -0.217719 15 6 0 6.732671 2.144149 -1.260280 16 1 0 7.726825 1.991291 -1.683877 17 1 0 6.005880 2.116474 -2.073053 18 1 0 6.695994 3.141764 -0.821412 19 1 0 7.176373 1.081913 0.587606 20 1 0 6.486151 0.067772 -0.647406 21 8 0 4.274436 2.085740 0.193478 22 1 0 2.397059 0.150083 0.354438 23 8 0 -1.057573 -0.254830 2.281359 24 1 0 -1.257853 -0.021557 -0.182423 25 1 0 0.222872 0.965519 -0.270736 26 1 0 0.329485 -0.786807 -0.424606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514836 0.000000 3 C 2.598257 1.501220 0.000000 4 C 2.976521 2.533721 1.396510 0.000000 5 C 4.363327 3.796164 2.404269 1.387098 0.000000 6 C 5.220394 4.292822 2.792098 2.415812 1.386026 7 C 5.012206 3.774815 2.414483 2.785616 2.397663 8 C 3.866463 2.493432 1.398787 2.415312 2.768928 9 H 4.162913 2.656929 2.137382 3.386236 3.850582 10 H 5.971751 4.637825 3.397157 3.868726 3.378482 11 H 6.271958 5.375495 3.874635 3.388377 2.136339 12 O 5.231745 4.963867 3.695500 2.430864 1.396404 13 C 5.424586 5.442962 4.367885 3.033231 2.396273 14 C 6.728148 6.855444 5.792043 4.424655 3.684808 15 C 7.376361 7.711638 6.808443 5.459678 4.922876 16 H 8.359494 8.712981 7.786643 6.416514 5.804438 17 H 6.897917 7.434180 6.719278 5.388127 5.126048 18 H 7.625363 7.883330 6.960853 5.693150 5.123065 19 H 7.472690 7.413306 6.203609 4.903588 3.899289 20 H 6.729397 6.930993 5.926178 4.541785 3.895596 21 O 4.931583 5.062862 4.175988 2.972750 2.743851 22 H 2.617995 2.771501 2.162955 1.079761 2.134703 23 O 2.376335 1.215130 2.361492 3.624054 4.765195 24 H 1.087698 2.129433 3.493313 4.043830 5.428984 25 H 1.092902 2.162253 2.876673 2.934294 4.248397 26 H 1.093366 2.160506 2.899098 2.951062 4.279266 6 7 8 9 10 6 C 0.000000 7 C 1.392628 0.000000 8 C 2.409311 1.385788 0.000000 9 H 3.397993 2.156215 1.081855 0.000000 10 H 2.145308 1.083120 2.145053 2.492098 0.000000 11 H 1.082720 2.163747 3.398152 4.306440 2.491295 12 O 2.372471 3.651819 4.162896 5.244574 4.515395 13 C 3.466045 4.674975 5.037166 6.097223 5.562553 14 C 4.614459 5.934046 6.427573 7.502971 6.741149 15 C 5.907988 7.169677 7.557019 8.605814 7.997000 16 H 6.729854 8.043221 8.504933 9.568135 8.830548 17 H 6.272623 7.444047 7.636578 8.653922 8.356381 18 H 5.987030 7.201014 7.624178 8.643332 7.973042 19 H 4.531560 5.909790 6.622003 7.696800 6.580278 20 H 4.892090 6.193406 6.628345 7.700745 7.028408 21 O 3.836636 4.826897 4.965455 5.953793 5.753201 22 H 3.385356 3.865179 3.403134 4.287827 4.948248 23 O 4.999981 4.175970 2.790825 2.450597 4.831028 24 H 6.216265 5.871533 4.621054 4.703215 6.763741 25 H 5.221625 5.187993 4.182407 4.609597 6.184479 26 H 5.262826 5.230219 4.217738 4.643102 6.229988 11 12 13 14 15 11 H 0.000000 12 O 2.569073 0.000000 13 C 3.649384 1.372480 0.000000 14 C 4.531059 2.359581 1.509957 0.000000 15 C 5.865605 3.726202 2.534078 1.524116 0.000000 16 H 6.576093 4.513763 3.471372 2.158887 1.091394 17 H 6.404473 4.058697 2.808019 2.171615 1.090684 18 H 5.909098 4.064311 2.801924 2.170870 1.090498 19 H 4.193178 2.570005 2.112041 1.094353 2.177132 20 H 4.854146 2.554077 2.113428 1.094263 2.178928 21 O 4.209253 2.270279 1.199092 2.421766 2.856526 22 H 4.264321 2.662101 2.886309 4.181798 5.037970 23 O 6.064340 6.025752 6.577288 8.009585 8.887419 24 H 7.282817 6.319426 6.482817 7.770831 8.348685 25 H 6.224344 4.975419 4.908624 6.213725 6.689234 26 H 6.267359 4.972256 5.223170 6.386228 7.091519 16 17 18 19 20 16 H 0.000000 17 H 1.768835 0.000000 18 H 1.769194 1.759000 0.000000 19 H 2.507907 3.085365 2.541473 0.000000 20 H 2.512661 2.541714 3.086055 1.740730 0.000000 21 O 3.930949 2.852368 2.830040 3.095843 3.109816 22 H 5.995930 4.773154 5.367832 4.874886 4.210835 23 O 9.896150 8.629969 9.015644 8.511965 8.098735 24 H 9.329006 7.804325 8.583623 8.540888 7.758466 25 H 7.704445 6.165730 6.851320 7.007245 6.338493 26 H 8.001513 6.585430 7.491565 7.169140 6.219685 21 22 23 24 25 21 O 0.000000 22 H 2.701337 0.000000 23 O 6.186101 3.976363 0.000000 24 H 5.931967 3.698117 2.482891 0.000000 25 H 4.229132 2.404760 3.105153 1.781759 0.000000 26 H 4.918962 2.399903 3.086936 1.778737 1.762297 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 2.479056 -2.482856 -0.273131 2 6 0 2.969526 -1.070158 -0.031359 3 6 0 1.975562 0.054871 -0.033598 4 6 0 0.620895 -0.157712 -0.298032 5 6 0 -0.255332 0.917398 -0.277875 6 6 0 0.190377 2.201547 -0.007003 7 6 0 1.542571 2.413189 0.250272 8 6 0 2.430337 1.349157 0.239551 9 1 0 3.483657 1.493640 0.439684 10 1 0 1.896609 3.414938 0.460760 11 1 0 -0.518715 3.019756 -0.004632 12 8 0 -1.603725 0.771141 -0.610125 13 6 0 -2.387390 -0.113539 0.087665 14 6 0 -3.800594 -0.073449 -0.442635 15 6 0 -4.736460 -1.047718 0.262977 16 1 0 -5.742038 -0.972665 -0.154539 17 1 0 -4.393962 -2.076927 0.148895 18 1 0 -4.791604 -0.837006 1.331501 19 1 0 -4.153729 0.958258 -0.350529 20 1 0 -3.752496 -0.268763 -1.518251 21 8 0 -1.983298 -0.800817 0.983311 22 1 0 0.240810 -1.145772 -0.510533 23 8 0 4.148193 -0.849036 0.164574 24 1 0 3.326277 -3.161966 -0.209002 25 1 0 1.724855 -2.767154 0.464968 26 1 0 2.019684 -2.571029 -1.261387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3132113 0.3611317 0.2952312 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 842.0105018263 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= 1.62D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000160 -0.000018 0.000050 Ang= -0.02 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) = -652.287687637 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 0.000002767 -0.000034487 -0.000000099 2 6 -0.000029717 0.000008923 0.000002859 3 6 0.000020545 -0.000004631 -0.000008852 4 6 -0.000020586 0.000000956 -0.000010743 5 6 0.000000995 -0.000004186 0.000035207 6 6 0.000015122 0.000003670 -0.000022427 7 6 -0.000026222 -0.000001781 -0.000000077 8 6 0.000014441 -0.000000907 0.000015462 9 1 -0.000001227 0.000000474 -0.000001185 10 1 0.000002754 0.000000702 -0.000000297 11 1 -0.000000546 -0.000001448 0.000000382 12 8 0.000015369 0.000000490 -0.000000648 13 6 -0.000001847 0.000009074 -0.000007381 14 6 -0.000001609 0.000002458 0.000007617 15 6 -0.000001483 0.000000194 -0.000001507 16 1 -0.000000439 -0.000000083 0.000000856 17 1 -0.000000298 0.000000443 0.000000333 18 1 0.000000222 0.000001189 -0.000000283 19 1 -0.000000707 -0.000002692 -0.000001118 20 1 -0.000000892 -0.000000996 -0.000002250 21 8 0.000002437 -0.000002273 -0.000003402 22 1 0.000001243 -0.000001868 0.000004805 23 8 0.000012012 0.000007380 -0.000009200 24 1 -0.000000478 0.000001138 -0.000001916 25 1 -0.000002716 0.000008229 0.000006217 26 1 0.000000861 0.000010030 -0.000002353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035207 RMS 0.000009749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017897 RMS 0.000004829 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= -8.29D-08 DEPred=-5.05D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.00D-03 DXMaxT set to 2.92D-01 ITU= 0 0 1 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00200 0.00217 0.00447 0.00624 0.00676 Eigenvalues --- 0.01706 0.02085 0.02122 0.02148 0.02196 Eigenvalues --- 0.02218 0.02224 0.02227 0.02270 0.02543 Eigenvalues --- 0.03542 0.03865 0.05102 0.05243 0.05568 Eigenvalues --- 0.05642 0.07165 0.07224 0.09708 0.13336 Eigenvalues --- 0.13694 0.15761 0.15976 0.15998 0.16002 Eigenvalues --- 0.16009 0.16013 0.16051 0.16095 0.16541 Eigenvalues --- 0.21374 0.21903 0.22425 0.23030 0.23618 Eigenvalues --- 0.23995 0.25014 0.25211 0.25591 0.28071 Eigenvalues --- 0.29955 0.30095 0.31360 0.32577 0.33995 Eigenvalues --- 0.34323 0.34358 0.34538 0.34555 0.34659 Eigenvalues --- 0.34733 0.34757 0.35128 0.35636 0.35803 Eigenvalues --- 0.35856 0.36888 0.42584 0.43241 0.45780 Eigenvalues --- 0.46845 0.47425 0.47681 0.49615 0.58189 Eigenvalues --- 0.96806 1.05928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.92495501D-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: 1.83021 -0.83021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053885 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86263 -0.00000 0.00002 -0.00002 -0.00000 2.86263 R2 2.05545 0.00000 -0.00000 0.00001 0.00000 2.05545 R3 2.06529 0.00000 0.00001 0.00001 0.00003 2.06531 R4 2.06616 -0.00001 -0.00001 -0.00002 -0.00003 2.06613 R5 2.83689 0.00002 -0.00002 0.00006 0.00004 2.83694 R6 2.29626 -0.00002 0.00000 -0.00001 -0.00001 2.29625 R7 2.63902 -0.00001 0.00005 -0.00003 0.00002 2.63905 R8 2.64332 0.00001 -0.00003 0.00003 -0.00000 2.64332 R9 2.62123 0.00002 -0.00004 0.00003 -0.00001 2.62123 R10 2.04045 -0.00000 -0.00002 0.00001 -0.00002 2.04044 R11 2.61921 -0.00002 0.00007 -0.00006 0.00002 2.61922 R12 2.63882 0.00001 -0.00002 0.00003 0.00001 2.63883 R13 2.63169 0.00001 -0.00007 0.00004 -0.00002 2.63166 R14 2.04604 -0.00000 0.00000 -0.00000 0.00000 2.04604 R15 2.61876 -0.00001 0.00003 -0.00003 0.00001 2.61877 R16 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R17 2.04441 0.00000 0.00001 -0.00001 0.00000 2.04441 R18 2.59361 0.00001 0.00001 0.00001 0.00002 2.59363 R19 2.85341 -0.00001 0.00001 -0.00003 -0.00002 2.85339 R20 2.26596 -0.00000 0.00000 -0.00001 -0.00000 2.26595 R21 2.88016 0.00000 -0.00001 0.00001 -0.00000 2.88016 R22 2.06803 -0.00000 -0.00001 -0.00000 -0.00001 2.06802 R23 2.06786 0.00000 0.00001 0.00000 0.00001 2.06787 R24 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R25 2.06109 -0.00000 -0.00000 0.00000 -0.00000 2.06109 R26 2.06074 0.00000 0.00000 0.00000 0.00000 2.06075 A1 1.89722 0.00000 0.00001 0.00002 0.00003 1.89725 A2 1.93718 -0.00002 -0.00004 -0.00013 -0.00018 1.93700 A3 1.93425 0.00001 0.00005 0.00010 0.00015 1.93440 A4 1.91271 -0.00000 -0.00008 -0.00004 -0.00011 1.91259 A5 1.90731 -0.00000 0.00007 0.00004 0.00011 1.90742 A6 1.87498 0.00000 -0.00001 0.00001 -0.00000 1.87498 A7 2.07632 -0.00000 0.00003 -0.00002 0.00001 2.07633 A8 2.10540 0.00000 0.00002 -0.00003 -0.00001 2.10539 A9 2.10146 0.00000 -0.00005 0.00005 -0.00000 2.10146 A10 2.12759 0.00000 -0.00001 0.00002 0.00002 2.12761 A11 2.06902 -0.00000 -0.00003 0.00001 -0.00002 2.06900 A12 2.08657 -0.00000 0.00003 -0.00003 0.00000 2.08657 A13 2.08522 -0.00000 -0.00005 0.00002 -0.00003 2.08519 A14 2.11533 0.00000 -0.00003 0.00003 0.00000 2.11533 A15 2.08260 0.00000 0.00007 -0.00005 0.00003 2.08263 A16 2.11509 0.00000 0.00000 0.00002 0.00002 2.11511 A17 2.12391 -0.00000 0.00018 -0.00012 0.00005 2.12397 A18 2.04211 -0.00000 -0.00018 0.00011 -0.00007 2.04203 A19 2.08190 -0.00000 0.00003 -0.00003 0.00000 2.08191 A20 2.08286 0.00000 -0.00012 0.00005 -0.00007 2.08279 A21 2.11841 0.00000 0.00008 -0.00002 0.00006 2.11848 A22 2.09891 0.00000 -0.00003 0.00002 -0.00002 2.09889 A23 2.08729 -0.00000 0.00005 -0.00003 0.00002 2.08731 A24 2.09698 0.00000 -0.00002 0.00002 -0.00000 2.09698 A25 2.09866 0.00000 0.00001 0.00001 0.00002 2.09867 A26 2.06717 -0.00000 -0.00005 -0.00001 -0.00005 2.06712 A27 2.11735 0.00000 0.00004 -0.00000 0.00003 2.11739 A28 2.09197 0.00000 0.00016 -0.00014 0.00002 2.09199 A29 1.91636 -0.00001 0.00002 -0.00003 -0.00001 1.91635 A30 2.16131 0.00001 -0.00002 0.00002 -0.00000 2.16131 A31 2.20551 0.00000 0.00001 0.00001 0.00002 2.20553 A32 1.97700 -0.00000 0.00002 -0.00002 -0.00000 1.97700 A33 1.87285 0.00000 0.00004 0.00001 0.00005 1.87291 A34 1.87480 -0.00000 -0.00002 -0.00002 -0.00004 1.87476 A35 1.94500 0.00000 0.00001 0.00003 0.00003 1.94503 A36 1.94762 -0.00000 -0.00003 0.00000 -0.00003 1.94759 A37 1.83919 -0.00000 -0.00001 0.00000 -0.00001 1.83918 A38 1.92270 -0.00000 0.00000 -0.00001 -0.00001 1.92269 A39 1.94117 0.00000 -0.00001 0.00001 -0.00000 1.94116 A40 1.94032 0.00000 -0.00000 0.00001 0.00001 1.94032 A41 1.89042 0.00000 0.00001 0.00000 0.00001 1.89043 A42 1.89122 -0.00000 -0.00000 -0.00000 -0.00001 1.89121 A43 1.87623 -0.00000 0.00000 -0.00000 0.00000 1.87623 D1 -3.11488 0.00000 -0.00081 -0.00060 -0.00141 -3.11629 D2 0.02383 0.00000 -0.00083 -0.00065 -0.00147 0.02235 D3 -1.01001 -0.00001 -0.00093 -0.00072 -0.00164 -1.01166 D4 2.12869 -0.00001 -0.00094 -0.00076 -0.00170 2.12699 D5 1.07192 -0.00001 -0.00094 -0.00073 -0.00167 1.07026 D6 -2.07256 -0.00001 -0.00095 -0.00077 -0.00173 -2.07429 D7 -0.03970 0.00000 0.00099 0.00008 0.00107 -0.03863 D8 3.10087 0.00000 0.00091 0.00008 0.00099 3.10186 D9 3.10478 0.00000 0.00101 0.00012 0.00113 3.10591 D10 -0.03783 0.00000 0.00092 0.00013 0.00105 -0.03679 D11 3.13380 -0.00000 -0.00012 -0.00000 -0.00013 3.13367 D12 0.00073 -0.00000 -0.00001 -0.00004 -0.00004 0.00068 D13 -0.00676 -0.00000 -0.00003 -0.00001 -0.00004 -0.00680 D14 -3.13983 -0.00000 0.00008 -0.00004 0.00004 -3.13979 D15 -3.13849 0.00000 0.00006 0.00001 0.00006 -3.13842 D16 0.00339 0.00000 0.00006 -0.00002 0.00004 0.00343 D17 0.00211 -0.00000 -0.00003 0.00001 -0.00002 0.00209 D18 -3.13919 -0.00000 -0.00003 -0.00002 -0.00004 -3.13924 D19 0.00623 0.00000 0.00005 0.00001 0.00006 0.00629 D20 3.07650 0.00000 0.00008 0.00002 0.00010 3.07660 D21 3.13946 0.00000 -0.00006 0.00004 -0.00002 3.13944 D22 -0.07345 0.00000 -0.00003 0.00005 0.00002 -0.07343 D23 -0.00093 -0.00000 -0.00000 -0.00001 -0.00002 -0.00095 D24 3.13541 -0.00000 0.00001 -0.00003 -0.00003 3.13538 D25 -3.07441 -0.00000 -0.00005 -0.00001 -0.00006 -3.07447 D26 0.06192 -0.00000 -0.00004 -0.00003 -0.00007 0.06186 D27 1.00901 -0.00000 -0.00193 0.00123 -0.00070 1.00831 D28 -2.20106 -0.00000 -0.00190 0.00124 -0.00066 -2.20172 D29 -0.00382 0.00000 -0.00006 0.00002 -0.00004 -0.00386 D30 3.13966 0.00000 -0.00005 0.00001 -0.00003 3.13962 D31 -3.14005 0.00000 -0.00007 0.00003 -0.00003 -3.14008 D32 0.00343 0.00000 -0.00006 0.00003 -0.00002 0.00341 D33 0.00322 0.00000 0.00007 -0.00001 0.00006 0.00328 D34 -3.13867 0.00000 0.00007 0.00001 0.00009 -3.13859 D35 -3.14027 0.00000 0.00006 -0.00001 0.00005 -3.14022 D36 0.00103 0.00000 0.00006 0.00002 0.00008 0.00110 D37 3.12636 0.00000 -0.00002 0.00007 0.00005 3.12641 D38 -0.01200 0.00000 -0.00004 0.00005 0.00001 -0.01199 D39 3.12386 0.00000 0.00038 0.00021 0.00058 3.12444 D40 -1.00520 0.00000 0.00043 0.00023 0.00066 -1.00454 D41 0.96499 0.00000 0.00043 0.00023 0.00066 0.96565 D42 -0.02106 0.00000 0.00040 0.00022 0.00062 -0.02044 D43 2.13306 0.00000 0.00045 0.00025 0.00070 2.13376 D44 -2.17993 0.00000 0.00045 0.00024 0.00069 -2.17924 D45 3.13575 0.00000 0.00007 0.00005 0.00012 3.13587 D46 -1.05114 0.00000 0.00007 0.00005 0.00013 -1.05102 D47 1.03900 0.00000 0.00007 0.00006 0.00013 1.03913 D48 1.02181 -0.00000 -0.00001 0.00004 0.00003 1.02184 D49 3.11811 -0.00000 -0.00000 0.00004 0.00004 3.11814 D50 -1.07493 -0.00000 -0.00001 0.00004 0.00004 -1.07490 D51 -1.02902 -0.00000 0.00002 0.00002 0.00004 -1.02898 D52 1.06728 -0.00000 0.00003 0.00002 0.00005 1.06733 D53 -3.12576 -0.00000 0.00003 0.00003 0.00005 -3.12571 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003372 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-2.962499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203498 0.022375 0.081225 2 6 0 -0.073232 -0.103162 1.585220 3 6 0 1.292525 -0.035733 2.204809 4 6 0 2.448195 0.093675 1.431532 5 6 0 3.684211 0.160667 2.057473 6 6 0 3.794401 0.094066 3.437514 7 6 0 2.641726 -0.041424 4.207163 8 6 0 1.398637 -0.104126 3.597886 9 1 0 0.491997 -0.206510 4.179208 10 1 0 2.722166 -0.095808 5.285922 11 1 0 4.774772 0.143485 3.894366 12 8 0 4.873966 0.213101 1.328298 13 6 0 5.075501 1.223048 0.421036 14 6 0 6.435386 1.072843 -0.217790 15 6 0 6.732738 2.144285 -1.260155 16 1 0 7.726900 1.991419 -1.683726 17 1 0 6.005979 2.116803 -2.072961 18 1 0 6.696123 3.141831 -0.821121 19 1 0 7.176243 1.081694 0.587597 20 1 0 6.486092 0.067826 -0.647672 21 8 0 4.274070 2.085286 0.192846 22 1 0 2.397070 0.150547 0.354491 23 8 0 -1.057710 -0.253045 2.281541 24 1 0 -1.257747 -0.022983 -0.182573 25 1 0 0.222033 0.965383 -0.271084 26 1 0 0.330382 -0.786897 -0.424209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514836 0.000000 3 C 2.598282 1.501243 0.000000 4 C 2.976557 2.533764 1.396523 0.000000 5 C 4.363366 3.796184 2.404255 1.387093 0.000000 6 C 5.220442 4.292841 2.792095 2.415830 1.386034 7 C 5.012258 3.774837 2.414497 2.785648 2.397662 8 C 3.866490 2.493437 1.398786 2.415324 2.768905 9 H 4.162880 2.656867 2.137350 3.386229 3.850560 10 H 5.971796 4.637834 3.397166 3.868758 3.378490 11 H 6.271992 5.375513 3.874631 3.388362 2.136304 12 O 5.231846 4.963950 3.695525 2.430902 1.396410 13 C 5.424475 5.442758 4.367755 3.033039 2.396303 14 C 6.728126 6.855359 5.791972 4.424559 3.684814 15 C 7.376529 7.711576 6.808404 5.459623 4.922896 16 H 8.359630 8.712941 7.786606 6.416462 5.804443 17 H 6.898170 7.434201 6.719328 5.388167 5.126164 18 H 7.625615 7.883186 6.960749 5.693030 5.123012 19 H 7.472560 7.413098 6.203398 4.903350 3.899117 20 H 6.729337 6.931073 5.926255 4.541846 3.895762 21 O 4.931195 5.062316 4.175683 2.972319 2.743889 22 H 2.618026 2.771544 2.162960 1.079752 2.134709 23 O 2.376325 1.215124 2.361508 3.624100 4.765206 24 H 1.087698 2.129459 3.493372 4.043878 5.429041 25 H 1.092916 2.162136 2.877192 2.935059 4.249285 26 H 1.093349 2.160602 2.898569 2.950307 4.278410 6 7 8 9 10 6 C 0.000000 7 C 1.392616 0.000000 8 C 2.409291 1.385792 0.000000 9 H 3.397989 2.156240 1.081857 0.000000 10 H 2.145310 1.083120 2.145055 2.492133 0.000000 11 H 1.082720 2.163774 3.398161 4.306483 2.491361 12 O 2.372430 3.651787 4.162880 5.244561 4.515358 13 C 3.466260 4.675138 5.037172 6.097213 5.562795 14 C 4.614548 5.934110 6.427556 7.502947 6.741261 15 C 5.908072 7.169747 7.557019 8.605798 7.997114 16 H 6.729903 8.043259 8.504919 9.568109 8.830621 17 H 6.272788 7.444199 7.636663 8.653982 8.356568 18 H 5.987055 7.201034 7.624120 8.643255 7.973118 19 H 4.531478 5.909696 6.621838 7.696641 6.580241 20 H 4.892303 6.193586 6.628463 7.700857 7.028616 21 O 3.837044 4.827234 4.965474 5.953780 5.753694 22 H 3.385374 3.865203 3.403137 4.287803 4.948271 23 O 4.999975 4.175959 2.790804 2.450490 4.830993 24 H 6.216344 5.871628 4.621129 4.703235 6.763834 25 H 5.222519 5.188764 4.182963 4.609915 6.185233 26 H 5.261980 5.229498 4.217179 4.642674 6.229272 11 12 13 14 15 11 H 0.000000 12 O 2.568929 0.000000 13 C 3.649647 1.372492 0.000000 14 C 4.531135 2.359572 1.509949 0.000000 15 C 5.865656 3.726203 2.534070 1.524116 0.000000 16 H 6.576096 4.513750 3.471359 2.158879 1.091393 17 H 6.404596 4.058829 2.807954 2.171612 1.090682 18 H 5.909102 4.064199 2.801980 2.170875 1.090500 19 H 4.193093 2.569742 2.112070 1.094347 2.177150 20 H 4.854323 2.554312 2.113395 1.094270 2.178910 21 O 4.209815 2.270287 1.199090 2.421766 2.856526 22 H 4.264298 2.662184 2.885945 4.181642 5.037865 23 O 6.064346 6.025840 6.576976 8.009440 8.887175 24 H 7.282886 6.319523 6.482821 7.770867 8.349017 25 H 6.225265 4.976387 4.909335 6.214511 6.690093 26 H 6.266443 4.971462 5.222114 6.385321 7.090895 16 17 18 19 20 16 H 0.000000 17 H 1.768840 0.000000 18 H 1.769191 1.759001 0.000000 19 H 2.507933 3.085375 2.541488 0.000000 20 H 2.512613 2.541705 3.086049 1.740725 0.000000 21 O 3.930950 2.852084 2.830327 3.096067 3.109607 22 H 5.995851 4.773144 5.367652 4.874615 4.210852 23 O 9.895976 8.629807 9.015188 8.511696 8.098901 24 H 9.329264 7.804740 8.584161 8.540823 7.758325 25 H 7.705280 6.166568 6.852248 7.007988 6.339232 26 H 8.000869 6.585003 7.491001 7.168068 6.218782 21 22 23 24 25 21 O 0.000000 22 H 2.700458 0.000000 23 O 6.185331 3.976420 0.000000 24 H 5.931841 3.698140 2.482902 0.000000 25 H 4.229470 2.405429 3.104546 1.781699 0.000000 26 H 4.917609 2.399245 3.087536 1.778794 1.762292 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 2.479085 -2.482749 -0.274116 2 6 0 2.969429 -1.070200 -0.031225 3 6 0 1.975507 0.054897 -0.033632 4 6 0 0.620802 -0.157646 -0.297975 5 6 0 -0.255343 0.917524 -0.277820 6 6 0 0.190461 2.201685 -0.007116 7 6 0 1.542677 2.413286 0.250013 8 6 0 2.430366 1.349184 0.239364 9 1 0 3.483708 1.493570 0.439459 10 1 0 1.896806 3.415036 0.460342 11 1 0 -0.518642 3.019885 -0.004786 12 8 0 -1.603809 0.771396 -0.609852 13 6 0 -2.387308 -0.113719 0.087597 14 6 0 -3.800596 -0.073401 -0.442441 15 6 0 -4.736485 -1.047525 0.263335 16 1 0 -5.742096 -0.972391 -0.154086 17 1 0 -4.394100 -2.076774 0.149291 18 1 0 -4.791507 -0.836734 1.331852 19 1 0 -4.153571 0.958358 -0.350362 20 1 0 -3.752687 -0.268793 -1.518059 21 8 0 -1.983011 -0.801490 0.982768 22 1 0 0.240653 -1.145705 -0.510320 23 8 0 4.147942 -0.849248 0.165785 24 1 0 3.326444 -3.161795 -0.211132 25 1 0 1.725520 -2.767823 0.464354 26 1 0 2.018930 -2.570133 -1.262060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3131355 0.3611475 0.2952339 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 842.0125330793 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= 1.62D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000037 -0.000006 0.000004 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) = -652.287687684 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.000005428 -0.000021846 0.000001184 2 6 -0.000019091 0.000007961 -0.000000075 3 6 0.000020326 -0.000002887 -0.000013983 4 6 -0.000033460 -0.000003638 -0.000002388 5 6 0.000010548 -0.000001720 0.000034025 6 6 0.000021548 0.000003095 -0.000033798 7 6 -0.000032175 -0.000002933 0.000002161 8 6 0.000007863 0.000001580 0.000012719 9 1 0.000002054 0.000000174 0.000002507 10 1 0.000003420 0.000001315 -0.000000456 11 1 -0.000003394 -0.000001971 0.000006034 12 8 0.000009501 0.000005459 -0.000004480 13 6 -0.000002340 0.000000705 0.000002684 14 6 0.000000189 0.000000634 0.000002866 15 6 -0.000001048 0.000000227 -0.000001120 16 1 -0.000000040 0.000000484 -0.000000016 17 1 -0.000000079 0.000000435 0.000000232 18 1 0.000000135 0.000000744 -0.000000287 19 1 -0.000001190 -0.000001347 -0.000000358 20 1 -0.000001098 0.000000163 -0.000001372 21 8 0.000004391 0.000002621 -0.000006379 22 1 0.000001098 -0.000002122 0.000002272 23 8 0.000007294 0.000001814 -0.000003892 24 1 -0.000000318 -0.000000874 0.000000955 25 1 0.000000699 0.000005540 0.000004458 26 1 -0.000000262 0.000006388 -0.000003495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034025 RMS 0.000009712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022322 RMS 0.000005210 Search for a local minimum. Step number 13 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 13 DE= -4.64D-08 DEPred=-2.96D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 4.88D-03 DXMaxT set to 2.92D-01 ITU= 0 0 0 1 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00134 0.00215 0.00447 0.00622 0.00676 Eigenvalues --- 0.01706 0.02087 0.02122 0.02139 0.02192 Eigenvalues --- 0.02217 0.02222 0.02228 0.02272 0.02566 Eigenvalues --- 0.03538 0.03854 0.05097 0.05244 0.05568 Eigenvalues --- 0.05642 0.07013 0.07188 0.09709 0.13336 Eigenvalues --- 0.13478 0.15848 0.15966 0.15994 0.16002 Eigenvalues --- 0.16008 0.16015 0.16028 0.16073 0.16336 Eigenvalues --- 0.21333 0.21908 0.22281 0.22962 0.23672 Eigenvalues --- 0.23972 0.25012 0.25172 0.25726 0.28117 Eigenvalues --- 0.29970 0.30284 0.31374 0.33116 0.33870 Eigenvalues --- 0.34323 0.34350 0.34505 0.34622 0.34662 Eigenvalues --- 0.34734 0.34758 0.35141 0.35635 0.35808 Eigenvalues --- 0.35865 0.36675 0.42401 0.43399 0.46832 Eigenvalues --- 0.47100 0.47314 0.47894 0.50344 0.55517 Eigenvalues --- 0.96397 1.05663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.04998857D-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: 2.12599 -1.53464 0.40865 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060709 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86263 -0.00000 -0.00001 0.00001 -0.00001 2.86262 R2 2.05545 0.00000 0.00000 -0.00000 -0.00000 2.05545 R3 2.06531 0.00000 0.00002 0.00001 0.00003 2.06534 R4 2.06613 -0.00000 -0.00003 -0.00000 -0.00003 2.06610 R5 2.83694 0.00001 0.00006 -0.00002 0.00004 2.83698 R6 2.29625 -0.00001 -0.00001 -0.00000 -0.00002 2.29623 R7 2.63905 -0.00001 0.00000 -0.00003 -0.00003 2.63902 R8 2.64332 0.00001 0.00001 0.00001 0.00002 2.64334 R9 2.62123 0.00002 0.00001 0.00003 0.00004 2.62127 R10 2.04044 -0.00000 -0.00001 0.00000 -0.00001 2.04043 R11 2.61922 -0.00002 -0.00002 -0.00003 -0.00005 2.61918 R12 2.63883 0.00001 0.00002 0.00002 0.00004 2.63887 R13 2.63166 0.00002 0.00001 0.00004 0.00004 2.63171 R14 2.04604 -0.00000 -0.00000 -0.00000 -0.00000 2.04604 R15 2.61877 -0.00001 -0.00001 -0.00003 -0.00004 2.61873 R16 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 R17 2.04441 -0.00000 -0.00000 0.00000 0.00000 2.04442 R18 2.59363 0.00000 0.00002 0.00000 0.00002 2.59365 R19 2.85339 -0.00000 -0.00002 0.00002 -0.00000 2.85339 R20 2.26595 -0.00000 -0.00001 -0.00000 -0.00001 2.26595 R21 2.88016 0.00000 0.00000 0.00000 0.00000 2.88016 R22 2.06802 -0.00000 -0.00001 -0.00000 -0.00001 2.06801 R23 2.06787 0.00000 0.00001 -0.00000 0.00001 2.06788 R24 2.06243 0.00000 -0.00000 0.00000 0.00000 2.06244 R25 2.06109 -0.00000 -0.00000 -0.00000 -0.00000 2.06109 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 A1 1.89725 -0.00000 0.00003 -0.00002 0.00001 1.89726 A2 1.93700 -0.00001 -0.00018 -0.00003 -0.00021 1.93679 A3 1.93440 0.00001 0.00015 0.00006 0.00021 1.93460 A4 1.91259 0.00000 -0.00009 0.00001 -0.00008 1.91251 A5 1.90742 -0.00000 0.00009 -0.00000 0.00009 1.90750 A6 1.87498 -0.00000 0.00000 -0.00001 -0.00001 1.87497 A7 2.07633 -0.00001 -0.00001 -0.00001 -0.00001 2.07632 A8 2.10539 0.00000 -0.00002 0.00005 0.00003 2.10542 A9 2.10146 0.00000 0.00003 -0.00004 -0.00002 2.10144 A10 2.12761 -0.00000 0.00002 -0.00000 0.00002 2.12763 A11 2.06900 0.00000 -0.00001 -0.00001 -0.00002 2.06899 A12 2.08657 0.00000 -0.00001 0.00001 -0.00000 2.08657 A13 2.08519 0.00000 -0.00001 0.00001 -0.00000 2.08519 A14 2.11533 -0.00000 0.00001 0.00000 0.00002 2.11535 A15 2.08263 -0.00000 -0.00000 -0.00001 -0.00002 2.08261 A16 2.11511 -0.00000 0.00002 -0.00002 0.00001 2.11512 A17 2.12397 0.00000 -0.00003 -0.00001 -0.00004 2.12393 A18 2.04203 0.00000 0.00001 0.00002 0.00003 2.04206 A19 2.08191 -0.00000 -0.00001 -0.00000 -0.00001 2.08190 A20 2.08279 0.00001 -0.00002 0.00005 0.00003 2.08282 A21 2.11848 -0.00001 0.00003 -0.00005 -0.00002 2.11845 A22 2.09889 0.00000 -0.00000 0.00001 0.00001 2.09890 A23 2.08731 -0.00001 -0.00000 -0.00002 -0.00003 2.08728 A24 2.09698 0.00000 0.00001 0.00001 0.00002 2.09700 A25 2.09867 -0.00000 0.00002 -0.00002 -0.00000 2.09867 A26 2.06712 0.00000 -0.00004 0.00004 0.00000 2.06712 A27 2.11739 -0.00000 0.00002 -0.00002 0.00000 2.11739 A28 2.09199 0.00002 -0.00006 0.00006 0.00000 2.09199 A29 1.91635 -0.00001 -0.00002 0.00001 -0.00001 1.91633 A30 2.16131 0.00001 0.00001 -0.00000 0.00001 2.16132 A31 2.20553 -0.00001 0.00001 -0.00001 0.00000 2.20553 A32 1.97700 0.00000 -0.00001 0.00002 0.00001 1.97701 A33 1.87291 -0.00000 0.00004 0.00001 0.00004 1.87295 A34 1.87476 -0.00000 -0.00004 -0.00001 -0.00004 1.87471 A35 1.94503 0.00000 0.00003 -0.00001 0.00003 1.94506 A36 1.94759 -0.00000 -0.00002 -0.00001 -0.00003 1.94756 A37 1.83918 -0.00000 -0.00001 0.00000 -0.00001 1.83918 A38 1.92269 -0.00000 -0.00001 0.00002 0.00000 1.92270 A39 1.94116 0.00000 0.00000 -0.00001 -0.00000 1.94116 A40 1.94032 0.00000 0.00001 -0.00001 0.00000 1.94033 A41 1.89043 0.00000 0.00001 -0.00000 0.00001 1.89044 A42 1.89121 -0.00000 -0.00001 -0.00000 -0.00001 1.89120 A43 1.87623 -0.00000 -0.00000 -0.00000 -0.00000 1.87622 D1 -3.11629 0.00000 -0.00119 -0.00003 -0.00122 -3.11751 D2 0.02235 0.00000 -0.00125 -0.00005 -0.00130 0.02105 D3 -1.01166 -0.00000 -0.00140 -0.00005 -0.00145 -1.01310 D4 2.12699 -0.00000 -0.00145 -0.00008 -0.00153 2.12546 D5 1.07026 -0.00000 -0.00141 -0.00004 -0.00146 1.06880 D6 -2.07429 -0.00000 -0.00147 -0.00007 -0.00154 -2.07583 D7 -0.03863 -0.00000 0.00072 -0.00024 0.00047 -0.03815 D8 3.10186 -0.00000 0.00067 -0.00027 0.00039 3.10226 D9 3.10591 -0.00000 0.00078 -0.00022 0.00056 3.10647 D10 -0.03679 -0.00000 0.00073 -0.00025 0.00048 -0.03631 D11 3.13367 -0.00000 -0.00008 -0.00000 -0.00008 3.13359 D12 0.00068 -0.00000 -0.00005 -0.00002 -0.00006 0.00062 D13 -0.00680 0.00000 -0.00003 0.00003 -0.00000 -0.00681 D14 -3.13979 -0.00000 0.00000 0.00001 0.00002 -3.13978 D15 -3.13842 -0.00000 0.00004 -0.00003 0.00001 -3.13841 D16 0.00343 -0.00000 0.00001 0.00002 0.00003 0.00347 D17 0.00209 -0.00000 -0.00001 -0.00006 -0.00006 0.00203 D18 -3.13924 -0.00000 -0.00004 -0.00001 -0.00004 -3.13928 D19 0.00629 0.00000 0.00004 0.00003 0.00007 0.00636 D20 3.07660 -0.00000 0.00007 -0.00002 0.00005 3.07665 D21 3.13944 0.00000 0.00001 0.00004 0.00005 3.13949 D22 -0.07343 0.00000 0.00004 -0.00001 0.00003 -0.07340 D23 -0.00095 -0.00000 -0.00002 -0.00005 -0.00007 -0.00101 D24 3.13538 -0.00000 -0.00003 -0.00004 -0.00008 3.13531 D25 -3.07447 -0.00000 -0.00004 -0.00000 -0.00005 -3.07452 D26 0.06186 -0.00000 -0.00006 0.00000 -0.00006 0.06180 D27 1.00831 0.00000 0.00016 0.00000 0.00016 1.00847 D28 -2.20172 0.00000 0.00019 -0.00004 0.00015 -2.20157 D29 -0.00386 0.00000 -0.00002 0.00002 -0.00000 -0.00387 D30 3.13962 0.00000 -0.00001 0.00003 0.00001 3.13964 D31 -3.14008 0.00000 -0.00000 0.00001 0.00001 -3.14007 D32 0.00341 0.00000 0.00000 0.00002 0.00003 0.00343 D33 0.00328 0.00000 0.00003 0.00004 0.00007 0.00334 D34 -3.13859 -0.00000 0.00006 -0.00002 0.00005 -3.13854 D35 -3.14022 0.00000 0.00002 0.00003 0.00005 -3.14017 D36 0.00110 -0.00000 0.00006 -0.00003 0.00003 0.00113 D37 3.12641 0.00000 0.00006 0.00011 0.00017 3.12658 D38 -0.01199 0.00000 0.00004 0.00008 0.00011 -0.01188 D39 3.12444 0.00000 0.00047 0.00010 0.00058 3.12502 D40 -1.00454 0.00000 0.00053 0.00011 0.00065 -1.00389 D41 0.96565 0.00000 0.00053 0.00011 0.00064 0.96629 D42 -0.02044 0.00000 0.00050 0.00013 0.00064 -0.01981 D43 2.13376 0.00000 0.00056 0.00014 0.00071 2.13447 D44 -2.17924 0.00000 0.00056 0.00014 0.00070 -2.17854 D45 3.13587 0.00000 0.00010 0.00003 0.00013 3.13600 D46 -1.05102 0.00000 0.00011 0.00003 0.00014 -1.05087 D47 1.03913 0.00000 0.00011 0.00002 0.00014 1.03927 D48 1.02184 -0.00000 0.00004 0.00001 0.00005 1.02189 D49 3.11814 0.00000 0.00004 0.00002 0.00006 3.11820 D50 -1.07490 0.00000 0.00005 0.00001 0.00005 -1.07484 D51 -1.02898 -0.00000 0.00004 0.00002 0.00006 -1.02892 D52 1.06733 -0.00000 0.00004 0.00003 0.00007 1.06739 D53 -3.12571 -0.00000 0.00005 0.00002 0.00007 -3.12565 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003004 0.001800 NO RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-1.469597D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203552 0.021868 0.081223 2 6 0 -0.073311 -0.102998 1.585272 3 6 0 1.292496 -0.035647 2.204812 4 6 0 2.448145 0.093641 1.431512 5 6 0 3.684191 0.160663 2.057439 6 6 0 3.794413 0.094127 3.437456 7 6 0 2.641721 -0.041250 4.207142 8 6 0 1.398630 -0.103898 3.597907 9 1 0 0.491992 -0.206151 4.179258 10 1 0 2.722201 -0.095568 5.285901 11 1 0 4.774784 0.143493 3.894310 12 8 0 4.873924 0.213040 1.328185 13 6 0 5.075508 1.223043 0.420979 14 6 0 6.435246 1.072602 -0.218099 15 6 0 6.732981 2.144541 -1.259846 16 1 0 7.726972 1.991393 -1.683720 17 1 0 6.006034 2.117985 -2.072512 18 1 0 6.697020 3.141830 -0.820171 19 1 0 7.176228 1.080538 0.587175 20 1 0 6.485369 0.067837 -0.648649 21 8 0 4.274202 2.085442 0.192974 22 1 0 2.397023 0.150421 0.354470 23 8 0 -1.057804 -0.252199 2.281702 24 1 0 -1.257730 -0.024572 -0.182668 25 1 0 0.220983 0.965320 -0.271155 26 1 0 0.331264 -0.786854 -0.424063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514833 0.000000 3 C 2.598288 1.501264 0.000000 4 C 2.976563 2.533782 1.396508 0.000000 5 C 4.363398 3.796220 2.404260 1.387115 0.000000 6 C 5.220464 4.292870 2.792103 2.415833 1.386010 7 C 5.012262 3.774839 2.414490 2.785640 2.397652 8 C 3.866506 2.493453 1.398798 2.415320 2.768903 9 H 4.162892 2.656872 2.137361 3.386225 3.850559 10 H 5.971809 4.637844 3.397169 3.868749 3.378468 11 H 6.272021 5.375541 3.874638 3.388378 2.136301 12 O 5.231847 4.963981 3.695531 2.430913 1.396431 13 C 5.424641 5.442821 4.367784 3.033110 2.396333 14 C 6.728096 6.855326 5.791942 4.424540 3.684835 15 C 7.376971 7.711793 6.808521 5.459800 4.922933 16 H 8.359860 8.713047 7.786659 6.416552 5.804473 17 H 6.898640 7.434419 6.719455 5.388388 5.126261 18 H 7.626570 7.883683 6.961018 5.693371 5.123000 19 H 7.472477 7.413014 6.203299 4.903227 3.898995 20 H 6.728781 6.930792 5.926119 4.541687 3.895912 21 O 4.931643 5.062473 4.175773 2.972495 2.743924 22 H 2.618049 2.771578 2.162954 1.079749 2.134716 23 O 2.376335 1.215114 2.361507 3.624101 4.765215 24 H 1.087698 2.129463 3.493399 4.043892 5.429086 25 H 1.092932 2.161998 2.877584 2.935838 4.250133 26 H 1.093332 2.160734 2.898149 2.949511 4.277589 6 7 8 9 10 6 C 0.000000 7 C 1.392639 0.000000 8 C 2.409301 1.385773 0.000000 9 H 3.398002 2.156224 1.081858 0.000000 10 H 2.145314 1.083120 2.145049 2.492132 0.000000 11 H 1.082719 2.163782 3.398157 4.306478 2.491339 12 O 2.372448 3.651820 4.162902 5.244584 4.515381 13 C 3.466235 4.675124 5.037169 6.097202 5.562755 14 C 4.614596 5.934160 6.427562 7.502948 6.741316 15 C 5.907963 7.169662 7.557019 8.605786 7.996952 16 H 6.729864 8.043237 8.504924 9.568105 8.830557 17 H 6.272720 7.444122 7.636660 8.653953 8.356411 18 H 5.986736 7.200786 7.624113 8.643242 7.972706 19 H 4.531421 5.909680 6.621784 7.696599 6.580243 20 H 4.892667 6.193887 6.628548 7.700930 7.029013 21 O 3.836951 4.827148 4.965450 5.953736 5.753557 22 H 3.385361 3.865190 3.403138 4.287807 4.948259 23 O 4.999972 4.175919 2.790781 2.450451 4.830961 24 H 6.216392 5.871663 4.621179 4.703286 6.763885 25 H 5.223233 5.189248 4.183266 4.609986 6.185664 26 H 5.261260 5.228977 4.216864 4.642587 6.228816 11 12 13 14 15 11 H 0.000000 12 O 2.568981 0.000000 13 C 3.649642 1.372503 0.000000 14 C 4.531257 2.359570 1.509948 0.000000 15 C 5.865497 3.726217 2.534078 1.524118 0.000000 16 H 6.576060 4.513756 3.471366 2.158882 1.091394 17 H 6.404495 4.058969 2.807899 2.171610 1.090680 18 H 5.908583 4.064102 2.802053 2.170880 1.090501 19 H 4.193105 2.569485 2.112097 1.094342 2.177167 20 H 4.854926 2.554548 2.113366 1.094275 2.178892 21 O 4.209708 2.270300 1.199087 2.421763 2.856532 22 H 4.264301 2.662157 2.886039 4.181567 5.038161 23 O 6.064335 6.025864 6.576940 8.009364 8.887253 24 H 7.282940 6.319519 6.483119 7.770902 8.349661 25 H 6.226042 4.977316 4.910384 6.215415 6.691352 26 H 6.265681 4.970505 5.221267 6.384246 7.090388 16 17 18 19 20 16 H 0.000000 17 H 1.768844 0.000000 18 H 1.769187 1.758999 0.000000 19 H 2.507975 3.085382 2.541494 0.000000 20 H 2.512571 2.541702 3.086041 1.740721 0.000000 21 O 3.930960 2.851794 2.830630 3.096285 3.109392 22 H 5.995978 4.773522 5.368266 4.874430 4.210421 23 O 9.895987 8.629876 9.015450 8.511574 8.098694 24 H 9.329637 7.805404 8.585485 8.540818 7.757658 25 H 7.706362 6.167685 6.854025 7.008954 6.339598 26 H 8.000118 6.584716 7.490949 7.166819 6.217230 21 22 23 24 25 21 O 0.000000 22 H 2.700775 0.000000 23 O 6.185276 3.976450 0.000000 24 H 5.932582 3.698156 2.482923 0.000000 25 H 4.230681 2.406370 3.103986 1.781659 0.000000 26 H 4.917070 2.398324 3.088128 1.778833 1.762288 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 2.479309 -2.482651 -0.274608 2 6 0 2.969507 -1.070152 -0.031150 3 6 0 1.975521 0.054917 -0.033680 4 6 0 0.620852 -0.157675 -0.298087 5 6 0 -0.255351 0.917476 -0.277942 6 6 0 0.190383 2.201641 -0.007268 7 6 0 1.542603 2.413287 0.249929 8 6 0 2.430315 1.349228 0.239369 9 1 0 3.483636 1.493649 0.439557 10 1 0 1.896668 3.415061 0.460250 11 1 0 -0.518720 3.019838 -0.005010 12 8 0 -1.603822 0.771236 -0.609996 13 6 0 -2.387319 -0.113795 0.087583 14 6 0 -3.800529 -0.073779 -0.442679 15 6 0 -4.736611 -1.047252 0.263745 16 1 0 -5.742127 -0.972454 -0.153968 17 1 0 -4.394227 -2.076608 0.150693 18 1 0 -4.791874 -0.835513 1.332064 19 1 0 -4.153440 0.958081 -0.351565 20 1 0 -3.752452 -0.270113 -1.518123 21 8 0 -1.983063 -0.801321 0.982957 22 1 0 0.240735 -1.145736 -0.510458 23 8 0 4.147902 -0.849190 0.166493 24 1 0 3.326860 -3.161553 -0.212682 25 1 0 1.726517 -2.768261 0.464468 26 1 0 2.018210 -2.569653 -1.262126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3131473 0.3611343 0.2952342 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 842.0089808776 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= 1.62D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000029 0.000002 -0.000008 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) = -652.287687705 A.U. after 8 cycles NFock= 8 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 0.000001915 -0.000005226 0.000002058 2 6 0.000001919 0.000002447 -0.000000555 3 6 0.000007819 0.000000728 -0.000009957 4 6 -0.000016745 -0.000002590 0.000004442 5 6 0.000009496 0.000000564 0.000007105 6 6 0.000010510 0.000001115 -0.000015987 7 6 -0.000012255 -0.000000596 0.000001435 8 6 0.000000215 -0.000000416 0.000005467 9 1 0.000002640 0.000000202 0.000001444 10 1 0.000001794 0.000000985 -0.000000147 11 1 -0.000002214 -0.000000321 0.000004694 12 8 0.000001415 0.000006259 -0.000001113 13 6 -0.000002827 -0.000006040 0.000005725 14 6 0.000002359 0.000000088 0.000001445 15 6 -0.000001926 0.000000176 0.000000089 16 1 -0.000000320 0.000000169 0.000000301 17 1 -0.000000159 0.000000425 -0.000000113 18 1 -0.000000023 0.000000790 -0.000000291 19 1 -0.000000794 -0.000000646 0.000000028 20 1 -0.000001155 0.000000224 -0.000000777 21 8 0.000001272 0.000003371 -0.000004202 22 1 0.000000227 -0.000000652 -0.000001319 23 8 -0.000003834 -0.000001468 -0.000001530 24 1 -0.000000685 -0.000001524 0.000001064 25 1 0.000001456 0.000000794 0.000001774 26 1 -0.000000100 0.000001145 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016745 RMS 0.000004302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009336 RMS 0.000002611 Search for a local minimum. Step number 14 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 13 14 DE= -2.16D-08 DEPred=-1.47D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.99D-03 DXMaxT set to 2.92D-01 ITU= 0 0 0 0 1 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00124 0.00218 0.00447 0.00601 0.00642 Eigenvalues --- 0.01707 0.02065 0.02117 0.02143 0.02190 Eigenvalues --- 0.02218 0.02221 0.02229 0.02263 0.02576 Eigenvalues --- 0.03535 0.03841 0.05096 0.05250 0.05568 Eigenvalues --- 0.05641 0.06971 0.07183 0.09710 0.13336 Eigenvalues --- 0.13761 0.14934 0.15966 0.16001 0.16003 Eigenvalues --- 0.16009 0.16011 0.16059 0.16107 0.16197 Eigenvalues --- 0.21260 0.21934 0.22538 0.22936 0.23646 Eigenvalues --- 0.23995 0.25007 0.25175 0.25980 0.28087 Eigenvalues --- 0.29976 0.30332 0.31299 0.33081 0.33847 Eigenvalues --- 0.34323 0.34334 0.34445 0.34650 0.34668 Eigenvalues --- 0.34733 0.34757 0.35146 0.35635 0.35821 Eigenvalues --- 0.35873 0.36839 0.41376 0.43467 0.44529 Eigenvalues --- 0.46843 0.47303 0.47977 0.48462 0.53187 Eigenvalues --- 0.96888 1.05602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.39272777D-09. 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: 1.27445 -0.27445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023605 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86262 -0.00000 -0.00000 -0.00001 -0.00001 2.86261 R2 2.05545 0.00000 -0.00000 0.00000 0.00000 2.05545 R3 2.06534 0.00000 0.00001 0.00000 0.00001 2.06535 R4 2.06610 -0.00000 -0.00001 -0.00000 -0.00001 2.06609 R5 2.83698 -0.00000 0.00001 0.00000 0.00001 2.83699 R6 2.29623 0.00000 -0.00001 0.00000 -0.00000 2.29623 R7 2.63902 -0.00001 -0.00001 -0.00002 -0.00002 2.63899 R8 2.64334 0.00000 0.00001 0.00001 0.00002 2.64336 R9 2.62127 0.00001 0.00001 0.00002 0.00003 2.62129 R10 2.04043 0.00000 -0.00000 0.00000 0.00000 2.04043 R11 2.61918 -0.00001 -0.00001 -0.00002 -0.00003 2.61915 R12 2.63887 -0.00000 0.00001 -0.00001 0.00000 2.63887 R13 2.63171 0.00001 0.00001 0.00001 0.00003 2.63173 R14 2.04604 -0.00000 -0.00000 -0.00000 -0.00000 2.04604 R15 2.61873 -0.00000 -0.00001 -0.00001 -0.00002 2.61871 R16 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R17 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R18 2.59365 -0.00000 0.00001 -0.00001 -0.00001 2.59365 R19 2.85339 -0.00000 -0.00000 -0.00000 -0.00000 2.85338 R20 2.26595 0.00000 -0.00000 0.00000 0.00000 2.26595 R21 2.88016 -0.00000 0.00000 -0.00000 -0.00000 2.88016 R22 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R23 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 R24 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R25 2.06109 -0.00000 -0.00000 0.00000 -0.00000 2.06109 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 A1 1.89726 -0.00000 0.00000 -0.00000 -0.00000 1.89726 A2 1.93679 -0.00000 -0.00006 -0.00002 -0.00007 1.93672 A3 1.93460 0.00000 0.00006 0.00001 0.00007 1.93467 A4 1.91251 0.00000 -0.00002 0.00001 -0.00001 1.91250 A5 1.90750 -0.00000 0.00002 -0.00000 0.00002 1.90752 A6 1.87497 -0.00000 -0.00000 -0.00000 -0.00000 1.87497 A7 2.07632 -0.00001 -0.00000 -0.00001 -0.00001 2.07630 A8 2.10542 -0.00000 0.00001 -0.00001 -0.00000 2.10542 A9 2.10144 0.00001 -0.00000 0.00002 0.00001 2.10145 A10 2.12763 -0.00000 0.00000 -0.00001 -0.00000 2.12763 A11 2.06899 0.00000 -0.00000 0.00001 0.00000 2.06899 A12 2.08657 0.00000 -0.00000 -0.00000 -0.00000 2.08657 A13 2.08519 0.00000 -0.00000 0.00001 0.00001 2.08520 A14 2.11535 -0.00000 0.00000 -0.00000 0.00000 2.11536 A15 2.08261 -0.00000 -0.00000 -0.00001 -0.00001 2.08260 A16 2.11512 -0.00000 0.00000 -0.00001 -0.00000 2.11511 A17 2.12393 0.00000 -0.00001 -0.00000 -0.00001 2.12392 A18 2.04206 -0.00000 0.00001 0.00001 0.00001 2.04208 A19 2.08190 -0.00000 -0.00000 -0.00000 -0.00001 2.08189 A20 2.08282 0.00001 0.00001 0.00003 0.00004 2.08286 A21 2.11845 -0.00000 -0.00001 -0.00002 -0.00003 2.11842 A22 2.09890 0.00000 0.00000 0.00001 0.00001 2.09891 A23 2.08728 -0.00000 -0.00001 -0.00002 -0.00002 2.08726 A24 2.09700 0.00000 0.00000 0.00001 0.00001 2.09701 A25 2.09867 -0.00000 -0.00000 -0.00001 -0.00001 2.09867 A26 2.06712 0.00000 0.00000 0.00001 0.00001 2.06714 A27 2.11739 -0.00000 0.00000 -0.00001 -0.00001 2.11738 A28 2.09199 0.00001 0.00000 0.00001 0.00001 2.09200 A29 1.91633 -0.00000 -0.00000 -0.00001 -0.00001 1.91632 A30 2.16132 0.00001 0.00000 0.00002 0.00002 2.16134 A31 2.20553 -0.00000 0.00000 -0.00001 -0.00000 2.20552 A32 1.97701 -0.00000 0.00000 -0.00001 -0.00001 1.97700 A33 1.87295 0.00000 0.00001 0.00001 0.00002 1.87297 A34 1.87471 -0.00000 -0.00001 -0.00001 -0.00002 1.87469 A35 1.94506 0.00000 0.00001 0.00001 0.00002 1.94508 A36 1.94756 0.00000 -0.00001 -0.00000 -0.00001 1.94755 A37 1.83918 -0.00000 -0.00000 0.00000 0.00000 1.83918 A38 1.92270 -0.00000 0.00000 -0.00001 -0.00001 1.92269 A39 1.94116 0.00000 -0.00000 0.00000 0.00000 1.94116 A40 1.94033 0.00000 0.00000 0.00000 0.00000 1.94033 A41 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A42 1.89120 -0.00000 -0.00000 -0.00000 -0.00000 1.89120 A43 1.87622 -0.00000 -0.00000 0.00000 -0.00000 1.87622 D1 -3.11751 0.00000 -0.00033 0.00003 -0.00030 -3.11781 D2 0.02105 0.00000 -0.00036 0.00002 -0.00034 0.02071 D3 -1.01310 -0.00000 -0.00040 0.00003 -0.00037 -1.01347 D4 2.12546 -0.00000 -0.00042 0.00002 -0.00040 2.12506 D5 1.06880 -0.00000 -0.00040 0.00003 -0.00037 1.06843 D6 -2.07583 -0.00000 -0.00042 0.00002 -0.00040 -2.07623 D7 -0.03815 -0.00000 0.00013 -0.00017 -0.00004 -0.03819 D8 3.10226 -0.00000 0.00011 -0.00015 -0.00005 3.10221 D9 3.10647 -0.00000 0.00015 -0.00016 -0.00000 3.10646 D10 -0.03631 -0.00000 0.00013 -0.00014 -0.00001 -0.03632 D11 3.13359 0.00000 -0.00002 0.00002 -0.00000 3.13359 D12 0.00062 -0.00000 -0.00002 0.00000 -0.00001 0.00061 D13 -0.00681 0.00000 -0.00000 0.00001 0.00001 -0.00680 D14 -3.13978 -0.00000 0.00000 -0.00001 -0.00001 -3.13978 D15 -3.13841 -0.00000 0.00000 -0.00001 -0.00000 -3.13841 D16 0.00347 -0.00000 0.00001 -0.00001 -0.00000 0.00346 D17 0.00203 -0.00000 -0.00002 0.00001 -0.00001 0.00202 D18 -3.13928 -0.00000 -0.00001 0.00000 -0.00001 -3.13929 D19 0.00636 0.00000 0.00002 -0.00001 0.00001 0.00636 D20 3.07665 -0.00000 0.00001 -0.00003 -0.00001 3.07663 D21 3.13949 0.00000 0.00001 0.00001 0.00002 3.13951 D22 -0.07340 -0.00000 0.00001 -0.00001 -0.00000 -0.07341 D23 -0.00101 -0.00000 -0.00002 0.00000 -0.00002 -0.00103 D24 3.13531 -0.00000 -0.00002 -0.00000 -0.00002 3.13528 D25 -3.07452 0.00000 -0.00001 0.00002 0.00000 -3.07452 D26 0.06180 0.00000 -0.00002 0.00001 -0.00000 0.06180 D27 1.00847 0.00000 0.00005 0.00003 0.00008 1.00855 D28 -2.20157 0.00000 0.00004 0.00002 0.00006 -2.20152 D29 -0.00387 0.00000 -0.00000 0.00001 0.00001 -0.00385 D30 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 D31 -3.14007 0.00000 0.00000 0.00002 0.00002 -3.14005 D32 0.00343 0.00000 0.00001 0.00001 0.00002 0.00345 D33 0.00334 -0.00000 0.00002 -0.00002 0.00000 0.00334 D34 -3.13854 -0.00000 0.00001 -0.00001 0.00000 -3.13854 D35 -3.14017 -0.00000 0.00001 -0.00001 0.00000 -3.14017 D36 0.00113 -0.00000 0.00001 -0.00001 0.00000 0.00113 D37 3.12658 0.00000 0.00005 0.00006 0.00011 3.12669 D38 -0.01188 0.00000 0.00003 0.00006 0.00009 -0.01179 D39 3.12502 0.00000 0.00016 0.00011 0.00027 3.12529 D40 -1.00389 0.00000 0.00018 0.00012 0.00030 -1.00359 D41 0.96629 0.00000 0.00018 0.00012 0.00030 0.96659 D42 -0.01981 0.00000 0.00017 0.00011 0.00029 -0.01952 D43 2.13447 0.00000 0.00019 0.00012 0.00032 2.13478 D44 -2.17854 0.00000 0.00019 0.00013 0.00032 -2.17822 D45 3.13600 0.00000 0.00004 0.00002 0.00006 3.13606 D46 -1.05087 0.00000 0.00004 0.00002 0.00006 -1.05081 D47 1.03927 0.00000 0.00004 0.00003 0.00007 1.03934 D48 1.02189 0.00000 0.00001 0.00002 0.00003 1.02192 D49 3.11820 0.00000 0.00002 0.00002 0.00003 3.11823 D50 -1.07484 0.00000 0.00002 0.00002 0.00004 -1.07481 D51 -1.02892 -0.00000 0.00002 0.00001 0.00002 -1.02889 D52 1.06739 -0.00000 0.00002 0.00001 0.00003 1.06742 D53 -3.12565 -0.00000 0.00002 0.00001 0.00003 -3.12562 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.885031D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5013 -DE/DX = 0.0 ! ! R6 R(2,23) 1.2151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3965 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3871 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0797 -DE/DX = 0.0 ! ! R11 R(5,6) 1.386 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3964 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0827 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3858 -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) 1.3725 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5099 -DE/DX = 0.0 ! ! R20 R(13,21) 1.1991 -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) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,24) 108.705 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.97 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.8446 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.5787 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.2919 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.4279 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9642 -DE/DX = 0.0 ! ! A8 A(1,2,23) 120.632 -DE/DX = 0.0 ! ! A9 A(3,2,23) 120.4036 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.904 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5442 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.5517 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.4725 -DE/DX = 0.0 ! ! A14 A(3,4,22) 121.2008 -DE/DX = 0.0 ! ! A15 A(5,4,22) 119.3249 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.1873 -DE/DX = 0.0 ! ! A17 A(4,5,12) 121.6921 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.0017 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.2838 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.3369 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.3785 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.2582 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.5926 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.1491 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2451 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.4374 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.3175 -DE/DX = 0.0 ! ! A28 A(5,12,13) 119.8624 -DE/DX = 0.0 ! ! A29 A(12,13,14) 109.7979 -DE/DX = 0.0 ! ! A30 A(12,13,21) 123.8343 -DE/DX = 0.0 ! ! A31 A(14,13,21) 126.3675 -DE/DX = 0.0 ! ! A32 A(13,14,15) 113.2743 -DE/DX = 0.0 ! ! A33 A(13,14,19) 107.312 -DE/DX = 0.0 ! ! A34 A(13,14,20) 107.4132 -DE/DX = 0.0 ! ! A35 A(15,14,19) 111.4439 -DE/DX = 0.0 ! ! A36 A(15,14,20) 111.5867 -DE/DX = 0.0 ! ! A37 A(19,14,20) 105.377 -DE/DX = 0.0 ! ! A38 A(14,15,16) 110.1624 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.2203 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.1725 -DE/DX = 0.0 ! ! A41 A(16,15,17) 108.3141 -DE/DX = 0.0 ! ! A42 A(16,15,18) 108.3579 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.4998 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) -178.6201 -DE/DX = 0.0 ! ! D2 D(24,1,2,23) 1.206 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -58.0464 -DE/DX = 0.0 ! ! D4 D(25,1,2,23) 121.7797 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 61.2378 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -118.9361 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.1859 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 177.7463 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) 177.9876 -DE/DX = 0.0 ! ! D10 D(23,2,3,8) -2.0802 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.5415 -DE/DX = 0.0 ! ! D12 D(2,3,4,22) 0.0356 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.3901 -DE/DX = 0.0 ! ! D14 D(8,3,4,22) -179.896 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.8176 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.1986 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.1163 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -179.8676 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.3641 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 176.2789 -DE/DX = 0.0 ! ! D21 D(22,4,5,6) 179.8794 -DE/DX = 0.0 ! ! D22 D(22,4,5,12) -4.2058 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.058 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.6399 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -176.157 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 3.5409 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) 57.7813 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) -126.1408 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.2215 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.8881 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) -179.9129 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.1966 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.1915 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -179.8251 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) -179.9187 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0647 -DE/DX = 0.0 ! ! D37 D(5,12,13,14) 179.1398 -DE/DX = 0.0 ! ! D38 D(5,12,13,21) -0.6804 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.0505 -DE/DX = 0.0 ! ! D40 D(12,13,14,19) -57.5186 -DE/DX = 0.0 ! ! D41 D(12,13,14,20) 55.3645 -DE/DX = 0.0 ! ! D42 D(21,13,14,15) -1.135 -DE/DX = 0.0 ! ! D43 D(21,13,14,19) 122.296 -DE/DX = 0.0 ! ! D44 D(21,13,14,20) -124.821 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.6795 -DE/DX = 0.0 ! ! D46 D(13,14,15,17) -60.2107 -DE/DX = 0.0 ! ! D47 D(13,14,15,18) 59.5458 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 58.5498 -DE/DX = 0.0 ! ! D49 D(19,14,15,17) 178.6596 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -61.5839 -DE/DX = 0.0 ! ! D51 D(20,14,15,16) -58.9526 -DE/DX = 0.0 ! ! D52 D(20,14,15,17) 61.1572 -DE/DX = 0.0 ! ! D53 D(20,14,15,18) -179.0863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203552 0.021868 0.081223 2 6 0 -0.073311 -0.102998 1.585272 3 6 0 1.292496 -0.035647 2.204812 4 6 0 2.448145 0.093641 1.431512 5 6 0 3.684191 0.160663 2.057439 6 6 0 3.794413 0.094127 3.437456 7 6 0 2.641721 -0.041250 4.207142 8 6 0 1.398630 -0.103898 3.597907 9 1 0 0.491992 -0.206151 4.179258 10 1 0 2.722201 -0.095568 5.285901 11 1 0 4.774784 0.143493 3.894310 12 8 0 4.873924 0.213040 1.328185 13 6 0 5.075508 1.223043 0.420979 14 6 0 6.435246 1.072602 -0.218099 15 6 0 6.732981 2.144541 -1.259846 16 1 0 7.726972 1.991393 -1.683720 17 1 0 6.006034 2.117985 -2.072512 18 1 0 6.697020 3.141830 -0.820171 19 1 0 7.176228 1.080538 0.587175 20 1 0 6.485369 0.067837 -0.648649 21 8 0 4.274202 2.085442 0.192974 22 1 0 2.397023 0.150421 0.354470 23 8 0 -1.057804 -0.252199 2.281702 24 1 0 -1.257730 -0.024572 -0.182668 25 1 0 0.220983 0.965320 -0.271155 26 1 0 0.331264 -0.786854 -0.424063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514833 0.000000 3 C 2.598288 1.501264 0.000000 4 C 2.976563 2.533782 1.396508 0.000000 5 C 4.363398 3.796220 2.404260 1.387115 0.000000 6 C 5.220464 4.292870 2.792103 2.415833 1.386010 7 C 5.012262 3.774839 2.414490 2.785640 2.397652 8 C 3.866506 2.493453 1.398798 2.415320 2.768903 9 H 4.162892 2.656872 2.137361 3.386225 3.850559 10 H 5.971809 4.637844 3.397169 3.868749 3.378468 11 H 6.272021 5.375541 3.874638 3.388378 2.136301 12 O 5.231847 4.963981 3.695531 2.430913 1.396431 13 C 5.424641 5.442821 4.367784 3.033110 2.396333 14 C 6.728096 6.855326 5.791942 4.424540 3.684835 15 C 7.376971 7.711793 6.808521 5.459800 4.922933 16 H 8.359860 8.713047 7.786659 6.416552 5.804473 17 H 6.898640 7.434419 6.719455 5.388388 5.126261 18 H 7.626570 7.883683 6.961018 5.693371 5.123000 19 H 7.472477 7.413014 6.203299 4.903227 3.898995 20 H 6.728781 6.930792 5.926119 4.541687 3.895912 21 O 4.931643 5.062473 4.175773 2.972495 2.743924 22 H 2.618049 2.771578 2.162954 1.079749 2.134716 23 O 2.376335 1.215114 2.361507 3.624101 4.765215 24 H 1.087698 2.129463 3.493399 4.043892 5.429086 25 H 1.092932 2.161998 2.877584 2.935838 4.250133 26 H 1.093332 2.160734 2.898149 2.949511 4.277589 6 7 8 9 10 6 C 0.000000 7 C 1.392639 0.000000 8 C 2.409301 1.385773 0.000000 9 H 3.398002 2.156224 1.081858 0.000000 10 H 2.145314 1.083120 2.145049 2.492132 0.000000 11 H 1.082719 2.163782 3.398157 4.306478 2.491339 12 O 2.372448 3.651820 4.162902 5.244584 4.515381 13 C 3.466235 4.675124 5.037169 6.097202 5.562755 14 C 4.614596 5.934160 6.427562 7.502948 6.741316 15 C 5.907963 7.169662 7.557019 8.605786 7.996952 16 H 6.729864 8.043237 8.504924 9.568105 8.830557 17 H 6.272720 7.444122 7.636660 8.653953 8.356411 18 H 5.986736 7.200786 7.624113 8.643242 7.972706 19 H 4.531421 5.909680 6.621784 7.696599 6.580243 20 H 4.892667 6.193887 6.628548 7.700930 7.029013 21 O 3.836951 4.827148 4.965450 5.953736 5.753557 22 H 3.385361 3.865190 3.403138 4.287807 4.948259 23 O 4.999972 4.175919 2.790781 2.450451 4.830961 24 H 6.216392 5.871663 4.621179 4.703286 6.763885 25 H 5.223233 5.189248 4.183266 4.609986 6.185664 26 H 5.261260 5.228977 4.216864 4.642587 6.228816 11 12 13 14 15 11 H 0.000000 12 O 2.568981 0.000000 13 C 3.649642 1.372503 0.000000 14 C 4.531257 2.359570 1.509948 0.000000 15 C 5.865497 3.726217 2.534078 1.524118 0.000000 16 H 6.576060 4.513756 3.471366 2.158882 1.091394 17 H 6.404495 4.058969 2.807899 2.171610 1.090680 18 H 5.908583 4.064102 2.802053 2.170880 1.090501 19 H 4.193105 2.569485 2.112097 1.094342 2.177167 20 H 4.854926 2.554548 2.113366 1.094275 2.178892 21 O 4.209708 2.270300 1.199087 2.421763 2.856532 22 H 4.264301 2.662157 2.886039 4.181567 5.038161 23 O 6.064335 6.025864 6.576940 8.009364 8.887253 24 H 7.282940 6.319519 6.483119 7.770902 8.349661 25 H 6.226042 4.977316 4.910384 6.215415 6.691352 26 H 6.265681 4.970505 5.221267 6.384246 7.090388 16 17 18 19 20 16 H 0.000000 17 H 1.768844 0.000000 18 H 1.769187 1.758999 0.000000 19 H 2.507975 3.085382 2.541494 0.000000 20 H 2.512571 2.541702 3.086041 1.740721 0.000000 21 O 3.930960 2.851794 2.830630 3.096285 3.109392 22 H 5.995978 4.773522 5.368266 4.874430 4.210421 23 O 9.895987 8.629876 9.015450 8.511574 8.098694 24 H 9.329637 7.805404 8.585485 8.540818 7.757658 25 H 7.706362 6.167685 6.854025 7.008954 6.339598 26 H 8.000118 6.584716 7.490949 7.166819 6.217230 21 22 23 24 25 21 O 0.000000 22 H 2.700775 0.000000 23 O 6.185276 3.976450 0.000000 24 H 5.932582 3.698156 2.482923 0.000000 25 H 4.230681 2.406370 3.103986 1.781659 0.000000 26 H 4.917070 2.398324 3.088128 1.778833 1.762288 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 2.479309 -2.482651 -0.274608 2 6 0 2.969507 -1.070152 -0.031150 3 6 0 1.975521 0.054917 -0.033680 4 6 0 0.620852 -0.157675 -0.298087 5 6 0 -0.255351 0.917476 -0.277942 6 6 0 0.190383 2.201641 -0.007268 7 6 0 1.542603 2.413287 0.249929 8 6 0 2.430315 1.349228 0.239369 9 1 0 3.483636 1.493649 0.439557 10 1 0 1.896668 3.415061 0.460250 11 1 0 -0.518720 3.019838 -0.005010 12 8 0 -1.603822 0.771236 -0.609996 13 6 0 -2.387319 -0.113795 0.087583 14 6 0 -3.800529 -0.073779 -0.442679 15 6 0 -4.736611 -1.047252 0.263745 16 1 0 -5.742127 -0.972454 -0.153968 17 1 0 -4.394227 -2.076608 0.150693 18 1 0 -4.791874 -0.835513 1.332064 19 1 0 -4.153440 0.958081 -0.351565 20 1 0 -3.752452 -0.270113 -1.518123 21 8 0 -1.983063 -0.801321 0.982957 22 1 0 0.240735 -1.145736 -0.510458 23 8 0 4.147902 -0.849190 0.166493 24 1 0 3.326860 -3.161553 -0.212682 25 1 0 1.726517 -2.768261 0.464468 26 1 0 2.018210 -2.569653 -1.262126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3131473 0.3611343 0.2952342 ********************************************************************** 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 -- -19.19051 -19.13090 -19.11605 -10.31962 -10.26830 Alpha occ. eigenvalues -- -10.25345 -10.19979 -10.19804 -10.19734 -10.19632 Alpha occ. eigenvalues -- -10.19277 -10.18753 -10.17739 -10.17424 -1.12900 Alpha occ. eigenvalues -- -1.05063 -1.04844 -0.88228 -0.80914 -0.78974 Alpha occ. eigenvalues -- -0.76883 -0.74348 -0.69156 -0.65377 -0.63273 Alpha occ. eigenvalues -- -0.59380 -0.54167 -0.52494 -0.52036 -0.50714 Alpha occ. eigenvalues -- -0.49570 -0.48178 -0.47237 -0.45681 -0.45361 Alpha occ. eigenvalues -- -0.44027 -0.43383 -0.41937 -0.40586 -0.39882 Alpha occ. eigenvalues -- -0.39181 -0.38571 -0.38024 -0.37447 -0.36692 Alpha occ. eigenvalues -- -0.36457 -0.34004 -0.30107 -0.27701 -0.26389 Alpha occ. eigenvalues -- -0.26229 Alpha virt. eigenvalues -- -0.07196 -0.03349 -0.01187 -0.00741 0.00694 Alpha virt. eigenvalues -- 0.01027 0.01971 0.02346 0.03274 0.03427 Alpha virt. eigenvalues -- 0.03671 0.04486 0.05072 0.05640 0.06014 Alpha virt. eigenvalues -- 0.06145 0.06972 0.07288 0.07720 0.08425 Alpha virt. eigenvalues -- 0.08989 0.09285 0.09940 0.10345 0.10663 Alpha virt. eigenvalues -- 0.10985 0.12124 0.12882 0.13132 0.13552 Alpha virt. eigenvalues -- 0.13888 0.14195 0.14946 0.15293 0.15397 Alpha virt. eigenvalues -- 0.16311 0.16729 0.17113 0.17339 0.17632 Alpha virt. eigenvalues -- 0.17900 0.19232 0.19751 0.19871 0.20340 Alpha virt. eigenvalues -- 0.20862 0.21415 0.21528 0.21750 0.22312 Alpha virt. eigenvalues -- 0.22564 0.22867 0.23696 0.24025 0.24436 Alpha virt. eigenvalues -- 0.24909 0.25405 0.25884 0.26215 0.26424 Alpha virt. eigenvalues -- 0.26925 0.27190 0.28141 0.28865 0.29075 Alpha virt. eigenvalues -- 0.29336 0.29814 0.30278 0.30519 0.31177 Alpha virt. eigenvalues -- 0.31965 0.32646 0.33160 0.33910 0.34623 Alpha virt. eigenvalues -- 0.35059 0.36949 0.37495 0.37990 0.38614 Alpha virt. eigenvalues -- 0.39476 0.40502 0.41648 0.41820 0.42996 Alpha virt. eigenvalues -- 0.44753 0.46320 0.46429 0.47825 0.48069 Alpha virt. eigenvalues -- 0.49147 0.49814 0.50727 0.51665 0.52273 Alpha virt. eigenvalues -- 0.52725 0.53592 0.53948 0.54340 0.54912 Alpha virt. eigenvalues -- 0.56342 0.57552 0.58132 0.58406 0.60050 Alpha virt. eigenvalues -- 0.60154 0.60749 0.61482 0.61821 0.62322 Alpha virt. eigenvalues -- 0.63039 0.63706 0.64351 0.64991 0.65595 Alpha virt. eigenvalues -- 0.66339 0.67427 0.67696 0.68023 0.68554 Alpha virt. eigenvalues -- 0.69304 0.70022 0.70527 0.71179 0.71768 Alpha virt. eigenvalues -- 0.73129 0.73653 0.74451 0.74658 0.76253 Alpha virt. eigenvalues -- 0.76806 0.78109 0.79451 0.80130 0.81447 Alpha virt. eigenvalues -- 0.82339 0.82809 0.83217 0.84091 0.84434 Alpha virt. eigenvalues -- 0.85475 0.86550 0.87243 0.87869 0.90088 Alpha virt. eigenvalues -- 0.90694 0.92435 0.93279 0.94599 0.98144 Alpha virt. eigenvalues -- 0.98862 0.99669 1.00838 1.03086 1.04841 Alpha virt. eigenvalues -- 1.06261 1.06483 1.07537 1.08311 1.10153 Alpha virt. eigenvalues -- 1.10501 1.11574 1.12241 1.13099 1.13940 Alpha virt. eigenvalues -- 1.14876 1.16264 1.16760 1.17029 1.17551 Alpha virt. eigenvalues -- 1.19003 1.19378 1.20400 1.21611 1.22057 Alpha virt. eigenvalues -- 1.23072 1.23906 1.25006 1.27215 1.28780 Alpha virt. eigenvalues -- 1.29610 1.30105 1.32221 1.32931 1.33587 Alpha virt. eigenvalues -- 1.33815 1.34788 1.34846 1.36555 1.37301 Alpha virt. eigenvalues -- 1.38430 1.40987 1.44655 1.45494 1.45953 Alpha virt. eigenvalues -- 1.46903 1.49881 1.51586 1.53938 1.56437 Alpha virt. eigenvalues -- 1.58093 1.59827 1.60027 1.63558 1.64281 Alpha virt. eigenvalues -- 1.65816 1.67925 1.70084 1.70768 1.71362 Alpha virt. eigenvalues -- 1.71970 1.73139 1.75475 1.75790 1.78047 Alpha virt. eigenvalues -- 1.79441 1.80776 1.81967 1.83358 1.86718 Alpha virt. eigenvalues -- 1.90194 1.91294 1.92896 1.95848 1.97423 Alpha virt. eigenvalues -- 1.99247 1.99897 2.02486 2.05721 2.07859 Alpha virt. eigenvalues -- 2.09057 2.14686 2.15520 2.18581 2.19569 Alpha virt. eigenvalues -- 2.22097 2.24390 2.25286 2.28112 2.29238 Alpha virt. eigenvalues -- 2.30054 2.30405 2.33981 2.34419 2.37235 Alpha virt. eigenvalues -- 2.37785 2.39777 2.41717 2.43120 2.43711 Alpha virt. eigenvalues -- 2.49310 2.50403 2.55707 2.57615 2.61219 Alpha virt. eigenvalues -- 2.61945 2.62280 2.62874 2.64368 2.65033 Alpha virt. eigenvalues -- 2.66343 2.68529 2.69901 2.72424 2.75705 Alpha virt. eigenvalues -- 2.76683 2.78607 2.79714 2.80414 2.81467 Alpha virt. eigenvalues -- 2.83906 2.85371 2.86090 2.86438 2.87283 Alpha virt. eigenvalues -- 2.91871 2.94273 2.95955 2.98496 3.00292 Alpha virt. eigenvalues -- 3.05535 3.09261 3.10199 3.11126 3.12131 Alpha virt. eigenvalues -- 3.15617 3.18071 3.20554 3.20654 3.22895 Alpha virt. eigenvalues -- 3.24530 3.26721 3.27837 3.28033 3.29302 Alpha virt. eigenvalues -- 3.29956 3.30700 3.32711 3.33459 3.35527 Alpha virt. eigenvalues -- 3.36226 3.36735 3.39557 3.40249 3.41258 Alpha virt. eigenvalues -- 3.41701 3.43645 3.44845 3.45453 3.46620 Alpha virt. eigenvalues -- 3.47689 3.48767 3.50996 3.52018 3.54027 Alpha virt. eigenvalues -- 3.54751 3.55693 3.56087 3.57258 3.57915 Alpha virt. eigenvalues -- 3.60340 3.61319 3.61678 3.63747 3.64294 Alpha virt. eigenvalues -- 3.66166 3.67474 3.68237 3.69579 3.70497 Alpha virt. eigenvalues -- 3.74091 3.74918 3.78654 3.79536 3.80212 Alpha virt. eigenvalues -- 3.81565 3.87279 3.89851 3.92154 3.95258 Alpha virt. eigenvalues -- 3.96564 3.98390 4.03211 4.05190 4.10978 Alpha virt. eigenvalues -- 4.15972 4.19331 4.19671 4.21068 4.22474 Alpha virt. eigenvalues -- 4.23553 4.30280 4.35880 4.37850 4.48177 Alpha virt. eigenvalues -- 4.52629 4.57678 4.65727 4.80570 4.90006 Alpha virt. eigenvalues -- 5.07801 5.08430 5.14878 5.27473 5.32566 Alpha virt. eigenvalues -- 5.39850 5.48852 5.86565 6.05280 6.10975 Alpha virt. eigenvalues -- 6.79637 6.81550 6.86499 6.87550 6.98537 Alpha virt. eigenvalues -- 6.99981 7.03563 7.05338 7.16468 7.22310 Alpha virt. eigenvalues -- 7.25418 7.26060 7.29795 7.42671 7.51289 Alpha virt. eigenvalues -- 23.67325 23.90786 23.93412 24.00411 24.02500 Alpha virt. eigenvalues -- 24.04063 24.08869 24.09590 24.15804 24.18423 Alpha virt. eigenvalues -- 24.21055 50.00328 50.01739 50.05127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.608597 -0.225474 0.209706 -0.288545 0.110216 -0.029154 2 C -0.225474 6.464230 -1.736843 1.230452 -0.064996 0.437102 3 C 0.209706 -1.736843 10.066289 -3.642320 0.532701 -1.018006 4 C -0.288545 1.230452 -3.642320 19.142711 -4.038617 -3.468442 5 C 0.110216 -0.064996 0.532701 -4.038617 10.280366 -0.984106 6 C -0.029154 0.437102 -1.018006 -3.468442 -0.984106 10.901247 7 C 0.016117 -0.144169 0.320966 -0.551793 0.415727 -0.269667 8 C -0.090748 -0.514982 0.651193 -2.424135 -0.159789 0.664984 9 H 0.004560 0.001599 -0.070023 0.003288 0.001423 0.028231 10 H -0.000027 0.003445 0.020358 -0.009897 0.008471 -0.050610 11 H 0.000139 -0.000593 0.000259 0.031775 -0.095426 0.461412 12 O -0.002756 0.029407 -0.046130 -0.101435 0.592960 -0.406165 13 C -0.004458 -0.029091 -0.192835 0.860956 -0.341713 -0.470192 14 C 0.001137 -0.005706 0.007528 -0.074900 -0.058022 0.056541 15 C 0.000175 -0.001943 0.000125 0.033920 -0.039631 -0.033930 16 H -0.000001 0.000014 -0.000091 -0.001041 0.001939 0.000537 17 H 0.000010 -0.000019 -0.000567 -0.005421 0.004050 0.001681 18 H 0.000001 -0.000011 0.000681 0.004408 -0.002581 -0.002073 19 H 0.000017 -0.000015 -0.001037 -0.004766 -0.010721 0.016285 20 H -0.000093 0.000243 -0.000446 -0.006247 0.012003 -0.000700 21 O 0.001549 -0.011737 -0.038060 0.065878 -0.016143 -0.051880 22 H -0.014535 0.024936 -0.077281 0.436298 -0.069956 0.018867 23 O -0.003996 0.239208 0.007494 -0.287031 0.024535 -0.023111 24 H 0.432947 -0.038024 -0.007059 -0.011157 -0.000873 0.000197 25 H 0.391620 -0.041967 0.013319 -0.000610 -0.005834 -0.001333 26 H 0.389077 -0.020839 -0.030298 0.003966 0.022426 0.000148 7 8 9 10 11 12 1 C 0.016117 -0.090748 0.004560 -0.000027 0.000139 -0.002756 2 C -0.144169 -0.514982 0.001599 0.003445 -0.000593 0.029407 3 C 0.320966 0.651193 -0.070023 0.020358 0.000259 -0.046130 4 C -0.551793 -2.424135 0.003288 -0.009897 0.031775 -0.101435 5 C 0.415727 -0.159789 0.001423 0.008471 -0.095426 0.592960 6 C -0.269667 0.664984 0.028231 -0.050610 0.461412 -0.406165 7 C 6.173092 -0.066497 -0.082316 0.428798 -0.068076 -0.018286 8 C -0.066497 7.414595 0.452349 -0.062822 0.014584 -0.083283 9 H -0.082316 0.452349 0.529298 -0.005135 -0.000350 0.000254 10 H 0.428798 -0.062822 -0.005135 0.580262 -0.005751 -0.000699 11 H -0.068076 0.014584 -0.000350 -0.005751 0.562040 0.001722 12 O -0.018286 -0.083283 0.000254 -0.000699 0.001722 8.380227 13 C -0.041265 -0.006760 -0.000141 -0.000029 0.001758 0.280143 14 C 0.011563 0.016877 0.000034 -0.000038 -0.002037 -0.161648 15 C -0.001489 0.001205 -0.000000 -0.000003 0.000233 0.005172 16 H 0.000018 -0.000022 0.000000 -0.000000 -0.000000 -0.000579 17 H 0.000057 0.000004 0.000000 0.000000 0.000000 -0.000204 18 H -0.000082 0.000005 -0.000000 -0.000000 0.000002 0.000210 19 H 0.000993 0.000283 0.000000 0.000000 -0.000004 0.004659 20 H -0.000289 -0.000313 -0.000000 -0.000000 0.000026 0.002820 21 O 0.008265 0.003249 0.000017 -0.000028 -0.000232 -0.079979 22 H -0.005760 0.025695 -0.000356 0.000117 -0.000325 -0.004623 23 O 0.057726 0.145881 0.008098 0.000200 0.000007 -0.000036 24 H 0.001390 0.001281 -0.000020 -0.000000 -0.000000 0.000006 25 H 0.000460 0.009507 0.000004 -0.000001 0.000001 0.000054 26 H 0.000094 0.001249 0.000002 -0.000001 0.000000 -0.000033 13 14 15 16 17 18 1 C -0.004458 0.001137 0.000175 -0.000001 0.000010 0.000001 2 C -0.029091 -0.005706 -0.001943 0.000014 -0.000019 -0.000011 3 C -0.192835 0.007528 0.000125 -0.000091 -0.000567 0.000681 4 C 0.860956 -0.074900 0.033920 -0.001041 -0.005421 0.004408 5 C -0.341713 -0.058022 -0.039631 0.001939 0.004050 -0.002581 6 C -0.470192 0.056541 -0.033930 0.000537 0.001681 -0.002073 7 C -0.041265 0.011563 -0.001489 0.000018 0.000057 -0.000082 8 C -0.006760 0.016877 0.001205 -0.000022 0.000004 0.000005 9 H -0.000141 0.000034 -0.000000 0.000000 0.000000 -0.000000 10 H -0.000029 -0.000038 -0.000003 -0.000000 0.000000 -0.000000 11 H 0.001758 -0.002037 0.000233 -0.000000 0.000000 0.000002 12 O 0.280143 -0.161648 0.005172 -0.000579 -0.000204 0.000210 13 C 5.131380 0.111286 0.022409 0.020043 -0.004533 -0.002003 14 C 0.111286 5.198637 0.217804 -0.041462 -0.048044 -0.053651 15 C 0.022409 0.217804 5.117538 0.395026 0.430116 0.431483 16 H 0.020043 -0.041462 0.395026 0.572578 -0.029377 -0.028630 17 H -0.004533 -0.048044 0.430116 -0.029377 0.550701 -0.027632 18 H -0.002003 -0.053651 0.431483 -0.028630 -0.027632 0.544403 19 H -0.046625 0.431333 -0.039010 -0.004900 0.006803 -0.005302 20 H -0.022733 0.406638 -0.037825 -0.004710 -0.005688 0.006745 21 O 0.427400 0.035502 -0.019910 0.001063 -0.002506 -0.001017 22 H 0.006197 -0.001476 -0.000469 -0.000001 0.000028 -0.000001 23 O -0.000519 0.000068 -0.000002 -0.000000 0.000000 -0.000000 24 H -0.000102 -0.000004 -0.000000 0.000000 0.000000 -0.000000 25 H 0.001631 -0.000118 0.000080 -0.000000 0.000000 -0.000000 26 H -0.001283 -0.000107 -0.000034 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000017 -0.000093 0.001549 -0.014535 -0.003996 0.432947 2 C -0.000015 0.000243 -0.011737 0.024936 0.239208 -0.038024 3 C -0.001037 -0.000446 -0.038060 -0.077281 0.007494 -0.007059 4 C -0.004766 -0.006247 0.065878 0.436298 -0.287031 -0.011157 5 C -0.010721 0.012003 -0.016143 -0.069956 0.024535 -0.000873 6 C 0.016285 -0.000700 -0.051880 0.018867 -0.023111 0.000197 7 C 0.000993 -0.000289 0.008265 -0.005760 0.057726 0.001390 8 C 0.000283 -0.000313 0.003249 0.025695 0.145881 0.001281 9 H 0.000000 -0.000000 0.000017 -0.000356 0.008098 -0.000020 10 H 0.000000 -0.000000 -0.000028 0.000117 0.000200 -0.000000 11 H -0.000004 0.000026 -0.000232 -0.000325 0.000007 -0.000000 12 O 0.004659 0.002820 -0.079979 -0.004623 -0.000036 0.000006 13 C -0.046625 -0.022733 0.427400 0.006197 -0.000519 -0.000102 14 C 0.431333 0.406638 0.035502 -0.001476 0.000068 -0.000004 15 C -0.039010 -0.037825 -0.019910 -0.000469 -0.000002 -0.000000 16 H -0.004900 -0.004710 0.001063 -0.000001 -0.000000 0.000000 17 H 0.006803 -0.005688 -0.002506 0.000028 0.000000 0.000000 18 H -0.005302 0.006745 -0.001017 -0.000001 -0.000000 -0.000000 19 H 0.558771 -0.034557 -0.002418 0.000030 0.000000 -0.000000 20 H -0.034557 0.557465 -0.001871 -0.000055 -0.000000 0.000000 21 O -0.002418 -0.001871 8.092566 -0.009199 0.000051 -0.000018 22 H 0.000030 -0.000055 -0.009199 0.559299 0.000505 0.000002 23 O 0.000000 -0.000000 0.000051 0.000505 8.281373 0.004302 24 H -0.000000 0.000000 -0.000018 0.000002 0.004302 0.508474 25 H 0.000000 -0.000000 -0.000004 -0.001191 0.002384 -0.020676 26 H -0.000000 -0.000000 0.000056 -0.000203 0.002480 -0.021805 25 26 1 C 0.391620 0.389077 2 C -0.041967 -0.020839 3 C 0.013319 -0.030298 4 C -0.000610 0.003966 5 C -0.005834 0.022426 6 C -0.001333 0.000148 7 C 0.000460 0.000094 8 C 0.009507 0.001249 9 H 0.000004 0.000002 10 H -0.000001 -0.000001 11 H 0.000001 0.000000 12 O 0.000054 -0.000033 13 C 0.001631 -0.001283 14 C -0.000118 -0.000107 15 C 0.000080 -0.000034 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 0.000056 22 H -0.001191 -0.000203 23 O 0.002384 0.002480 24 H -0.020676 -0.021805 25 H 0.534353 -0.032507 26 H -0.032507 0.547039 Mulliken charges: 1 1 C -0.506084 2 C 0.405771 3 C 1.030376 4 C -0.897296 5 C -0.118409 6 C 0.222135 7 C -0.185579 8 C 0.006408 9 H 0.129185 10 H 0.093390 11 H 0.098836 12 O -0.391779 13 C 0.301077 14 C -0.047736 15 C -0.481041 16 H 0.119596 17 H 0.130542 18 H 0.135047 19 H 0.130181 20 H 0.129587 21 O -0.400595 22 H 0.113459 23 O -0.459615 24 H 0.151140 25 H 0.150828 26 H 0.140572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063543 2 C 0.405771 3 C 1.030376 4 C -0.783837 5 C -0.118409 6 C 0.320972 7 C -0.092189 8 C 0.135594 12 O -0.391779 13 C 0.301077 14 C 0.212032 15 C -0.095855 21 O -0.400595 23 O -0.459615 Electronic spatial extent (au): = 3668.0775 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7781 Y= 0.8752 Z= -1.6046 Tot= 4.1970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.6554 YY= -74.1902 ZZ= -85.8600 XY= 0.7954 XZ= 2.0894 YZ= 4.4262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4202 YY= 9.0450 ZZ= -2.6248 XY= 0.7954 XZ= 2.0894 YZ= 4.4262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -138.9703 YYY= 5.9215 ZZZ= -1.4794 XYY= 11.7416 XXY= 17.6975 XXZ= -10.4097 XZZ= -0.4383 YZZ= -5.5610 YYZ= 1.5996 XYZ= -0.9738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3926.3003 YYYY= -982.6430 ZZZZ= -185.7604 XXXY= 76.0071 XXXZ= 5.4161 YYYX= -21.4465 YYYZ= 9.8337 ZZZX= 2.2962 ZZZY= -0.8451 XXYY= -760.0858 XXZZ= -645.9325 YYZZ= -218.4241 XXYZ= 25.7924 YYXZ= 7.1472 ZZXY= -11.4231 N-N= 8.420089808776D+02 E-N=-3.206194405651D+03 KE= 6.496918719002D+02 B after Tr= -0.010648 0.116173 -0.002068 Rot= 0.999960 -0.004656 0.000866 0.007599 Ang= -1.03 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=1.51483323 B2=1.50126428 B3=1.39650777 B4=1.38711477 B5=1.38600963 B6=1.39263857 B7=1.39879763 B8=1.08185842 B9=1.0831198 B10=1.08271874 B11=1.39643054 B12=1.37250302 B13=1.50994773 B14=1.52411764 B15=1.09139367 B16=1.09068003 B17=1.09050116 B18=1.09434207 B19=1.09427536 B20=1.19908684 B21=1.07974857 B22=1.21511385 B23=1.08769785 B24=1.09293249 B25=1.09333192 A1=118.96416177 A2=121.90403764 A3=119.47246722 A4=121.18725403 A5=119.28382652 A6=119.55172698 A7=118.43736651 A8=120.14912691 A9=119.33694668 A10=117.00167325 A11=119.86243896 A12=109.7978944 A13=113.2743433 A14=110.16241962 A15=111.22031608 A16=111.17253164 A17=111.44387029 A18=111.5866883 A19=126.36748377 A20=119.32491726 A21=120.63196639 A22=108.70497837 A23=110.9699638 A24=110.84457531 D1=-2.1859447 D2=179.54152507 D3=0.36413394 D4=-0.05798711 D5=-0.39005122 D6=-179.86756379 D7=-179.9186553 D8=179.63986218 D9=-176.15699287 D10=-126.14082644 D11=179.13976964 D12=179.05046795 D13=179.67950126 D14=-60.2106951 D15=59.54584727 D16=58.54978919 D17=-58.95264942 D18=-1.13501328 D19=179.87939626 D20=179.82609493 D21=-178.62006635 D22=-58.04643277 D23=61.23780039 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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 4\\0,1\C,-0.2035520798,0.0218684853, 0.081222862\C,-0.0733112114,-0.1029983559,1.5852724947\C,1.292495715,- 0.0356472654,2.2048124008\C,2.4481448029,0.0936413891,1.4315119615\C,3 .6841913092,0.1606628027,2.0574389126\C,3.7944126505,0.0941274943,3.43 74559407\C,2.6417207492,-0.0412497441,4.2071419642\C,1.3986302436,-0.1 038984911,3.5979068156\H,0.4919921713,-0.2061514997,4.1792581516\H,2.7 222014736,-0.0955684044,5.2859009011\H,4.774783651,0.14349258,3.894310 0417\O,4.8739239816,0.2130398407,1.3281851389\C,5.0755075482,1.2230429 847,0.4209794021\C,6.4352457558,1.0726024276,-0.2180994647\C,6.7329811 941,2.1445411375,-1.2598458767\H,7.7269715453,1.9913926677,-1.68371952 77\H,6.0060342563,2.1179846294,-2.0725117535\H,6.6970197546,3.14183018 79,-0.8201708893\H,7.1762277571,1.080537885,0.5871751864\H,6.485369179 ,0.0678372529,-0.6486492749\O,4.2742016597,2.0854416969,0.1929737265\H ,2.3970229195,0.1504206044,0.3544698831\O,-1.0578042737,-0.2521991181, 2.2817021113\H,-1.2577301318,-0.024572154,-0.1826682434\H,0.2209833978 ,0.9653201703,-0.2711547412\H,0.3312638448,-0.7868542415,-0.4240633646 \\Version=ES64L-G16RevC.01\State=1-A\HF=-652.2876877\RMSD=2.911e-09\RM SF=4.302e-06\Dipole=1.5719032,-0.2778583,-0.4224733\Quadrupole=-3.0431 61,-3.6378646,6.6810256,-1.0452965,3.3212471,1.951992\PG=C01 [X(C11H12 O3)]\\@ The archive entry for this job was punched. The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 4 hours 12 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 15 minutes 53.7 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 09:41:01 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-1704971/385058/Gau-34065.chk" -------------------------------------------------------------- C11H12O3 nucleophilic acyl substitution product C1 conformer 4 -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2035520798,0.0218684853,0.081222862 C,0,-0.0733112114,-0.1029983559,1.5852724947 C,0,1.292495715,-0.0356472654,2.2048124008 C,0,2.4481448029,0.0936413891,1.4315119615 C,0,3.6841913092,0.1606628027,2.0574389126 C,0,3.7944126505,0.0941274943,3.4374559407 C,0,2.6417207492,-0.0412497441,4.2071419642 C,0,1.3986302436,-0.1038984911,3.5979068156 H,0,0.4919921713,-0.2061514997,4.1792581516 H,0,2.7222014736,-0.0955684044,5.2859009011 H,0,4.774783651,0.14349258,3.8943100417 O,0,4.8739239816,0.2130398407,1.3281851389 C,0,5.0755075482,1.2230429847,0.4209794021 C,0,6.4352457558,1.0726024276,-0.2180994647 C,0,6.7329811941,2.1445411375,-1.2598458767 H,0,7.7269715453,1.9913926677,-1.6837195277 H,0,6.0060342563,2.1179846294,-2.0725117535 H,0,6.6970197546,3.1418301879,-0.8201708893 H,0,7.1762277571,1.080537885,0.5871751864 H,0,6.485369179,0.0678372529,-0.6486492749 O,0,4.2742016597,2.0854416969,0.1929737265 H,0,2.3970229195,0.1504206044,0.3544698831 O,0,-1.0578042737,-0.2521991181,2.2817021113 H,0,-1.2577301318,-0.024572154,-0.1826682434 H,0,0.2209833978,0.9653201703,-0.2711547412 H,0,0.3312638448,-0.7868542415,-0.4240633646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 calculate D2E/DX2 analytically ! ! R2 R(1,24) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5013 calculate D2E/DX2 analytically ! ! R6 R(2,23) 1.2151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3965 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3871 calculate D2E/DX2 analytically ! ! R10 R(4,22) 1.0797 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.386 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.3964 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3926 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3858 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) 1.3725 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5099 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.1991 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) 1.0943 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.0914 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.0907 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,24) 108.705 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 110.97 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 110.8446 calculate D2E/DX2 analytically ! ! A4 A(24,1,25) 109.5787 calculate D2E/DX2 analytically ! ! A5 A(24,1,26) 109.2919 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 107.4279 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9642 calculate D2E/DX2 analytically ! ! A8 A(1,2,23) 120.632 calculate D2E/DX2 analytically ! ! A9 A(3,2,23) 120.4036 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.904 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.5442 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.5517 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.4725 calculate D2E/DX2 analytically ! ! A14 A(3,4,22) 121.2008 calculate D2E/DX2 analytically ! ! A15 A(5,4,22) 119.3249 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.1873 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 121.6921 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 117.0017 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.2838 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.3369 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 121.3785 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.2582 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.5926 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.1491 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.2451 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.4374 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.3175 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 119.8624 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 109.7979 calculate D2E/DX2 analytically ! ! A30 A(12,13,21) 123.8343 calculate D2E/DX2 analytically ! ! A31 A(14,13,21) 126.3675 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 113.2743 calculate D2E/DX2 analytically ! ! A33 A(13,14,19) 107.312 calculate D2E/DX2 analytically ! ! A34 A(13,14,20) 107.4132 calculate D2E/DX2 analytically ! ! A35 A(15,14,19) 111.4439 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 111.5867 calculate D2E/DX2 analytically ! ! A37 A(19,14,20) 105.377 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 110.1624 calculate D2E/DX2 analytically ! ! A39 A(14,15,17) 111.2203 calculate D2E/DX2 analytically ! ! A40 A(14,15,18) 111.1725 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 108.3141 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 108.3579 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 107.4998 calculate D2E/DX2 analytically ! ! D1 D(24,1,2,3) -178.6201 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,23) 1.206 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) -58.0464 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,23) 121.7797 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) 61.2378 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,23) -118.9361 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -2.1859 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 177.7463 calculate D2E/DX2 analytically ! ! D9 D(23,2,3,4) 177.9876 calculate D2E/DX2 analytically ! ! D10 D(23,2,3,8) -2.0802 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.5415 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,22) 0.0356 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) -0.3901 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,22) -179.896 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) -179.8176 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.1986 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.1163 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) -179.8676 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.3641 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 176.2789 calculate D2E/DX2 analytically ! ! D21 D(22,4,5,6) 179.8794 calculate D2E/DX2 analytically ! ! D22 D(22,4,5,12) -4.2058 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.058 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 179.6399 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) -176.157 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 3.5409 calculate D2E/DX2 analytically ! ! D27 D(4,5,12,13) 57.7813 calculate D2E/DX2 analytically ! ! D28 D(6,5,12,13) -126.1408 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) -0.2215 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) 179.8881 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) -179.9129 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 0.1966 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.1915 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) -179.8251 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) -179.9187 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.0647 calculate D2E/DX2 analytically ! ! D37 D(5,12,13,14) 179.1398 calculate D2E/DX2 analytically ! ! D38 D(5,12,13,21) -0.6804 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.0505 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,19) -57.5186 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,20) 55.3645 calculate D2E/DX2 analytically ! ! D42 D(21,13,14,15) -1.135 calculate D2E/DX2 analytically ! ! D43 D(21,13,14,19) 122.296 calculate D2E/DX2 analytically ! ! D44 D(21,13,14,20) -124.821 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,16) 179.6795 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,17) -60.2107 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,18) 59.5458 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,16) 58.5498 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,17) 178.6596 calculate D2E/DX2 analytically ! ! D50 D(19,14,15,18) -61.5839 calculate D2E/DX2 analytically ! ! D51 D(20,14,15,16) -58.9526 calculate D2E/DX2 analytically ! ! D52 D(20,14,15,17) 61.1572 calculate D2E/DX2 analytically ! ! D53 D(20,14,15,18) -179.0863 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 -0.203552 0.021868 0.081223 2 6 0 -0.073311 -0.102998 1.585272 3 6 0 1.292496 -0.035647 2.204812 4 6 0 2.448145 0.093641 1.431512 5 6 0 3.684191 0.160663 2.057439 6 6 0 3.794413 0.094127 3.437456 7 6 0 2.641721 -0.041250 4.207142 8 6 0 1.398630 -0.103898 3.597907 9 1 0 0.491992 -0.206151 4.179258 10 1 0 2.722201 -0.095568 5.285901 11 1 0 4.774784 0.143493 3.894310 12 8 0 4.873924 0.213040 1.328185 13 6 0 5.075508 1.223043 0.420979 14 6 0 6.435246 1.072602 -0.218099 15 6 0 6.732981 2.144541 -1.259846 16 1 0 7.726972 1.991393 -1.683720 17 1 0 6.006034 2.117985 -2.072512 18 1 0 6.697020 3.141830 -0.820171 19 1 0 7.176228 1.080538 0.587175 20 1 0 6.485369 0.067837 -0.648649 21 8 0 4.274202 2.085442 0.192974 22 1 0 2.397023 0.150421 0.354470 23 8 0 -1.057804 -0.252199 2.281702 24 1 0 -1.257730 -0.024572 -0.182668 25 1 0 0.220983 0.965320 -0.271155 26 1 0 0.331264 -0.786854 -0.424063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514833 0.000000 3 C 2.598288 1.501264 0.000000 4 C 2.976563 2.533782 1.396508 0.000000 5 C 4.363398 3.796220 2.404260 1.387115 0.000000 6 C 5.220464 4.292870 2.792103 2.415833 1.386010 7 C 5.012262 3.774839 2.414490 2.785640 2.397652 8 C 3.866506 2.493453 1.398798 2.415320 2.768903 9 H 4.162892 2.656872 2.137361 3.386225 3.850559 10 H 5.971809 4.637844 3.397169 3.868749 3.378468 11 H 6.272021 5.375541 3.874638 3.388378 2.136301 12 O 5.231847 4.963981 3.695531 2.430913 1.396431 13 C 5.424641 5.442821 4.367784 3.033110 2.396333 14 C 6.728096 6.855326 5.791942 4.424540 3.684835 15 C 7.376971 7.711793 6.808521 5.459800 4.922933 16 H 8.359860 8.713047 7.786659 6.416552 5.804473 17 H 6.898640 7.434419 6.719455 5.388388 5.126261 18 H 7.626570 7.883683 6.961018 5.693371 5.123000 19 H 7.472477 7.413014 6.203299 4.903227 3.898995 20 H 6.728781 6.930792 5.926119 4.541687 3.895912 21 O 4.931643 5.062473 4.175773 2.972495 2.743924 22 H 2.618049 2.771578 2.162954 1.079749 2.134716 23 O 2.376335 1.215114 2.361507 3.624101 4.765215 24 H 1.087698 2.129463 3.493399 4.043892 5.429086 25 H 1.092932 2.161998 2.877584 2.935838 4.250133 26 H 1.093332 2.160734 2.898149 2.949511 4.277589 6 7 8 9 10 6 C 0.000000 7 C 1.392639 0.000000 8 C 2.409301 1.385773 0.000000 9 H 3.398002 2.156224 1.081858 0.000000 10 H 2.145314 1.083120 2.145049 2.492132 0.000000 11 H 1.082719 2.163782 3.398157 4.306478 2.491339 12 O 2.372448 3.651820 4.162902 5.244584 4.515381 13 C 3.466235 4.675124 5.037169 6.097202 5.562755 14 C 4.614596 5.934160 6.427562 7.502948 6.741316 15 C 5.907963 7.169662 7.557019 8.605786 7.996952 16 H 6.729864 8.043237 8.504924 9.568105 8.830557 17 H 6.272720 7.444122 7.636660 8.653953 8.356411 18 H 5.986736 7.200786 7.624113 8.643242 7.972706 19 H 4.531421 5.909680 6.621784 7.696599 6.580243 20 H 4.892667 6.193887 6.628548 7.700930 7.029013 21 O 3.836951 4.827148 4.965450 5.953736 5.753557 22 H 3.385361 3.865190 3.403138 4.287807 4.948259 23 O 4.999972 4.175919 2.790781 2.450451 4.830961 24 H 6.216392 5.871663 4.621179 4.703286 6.763885 25 H 5.223233 5.189248 4.183266 4.609986 6.185664 26 H 5.261260 5.228977 4.216864 4.642587 6.228816 11 12 13 14 15 11 H 0.000000 12 O 2.568981 0.000000 13 C 3.649642 1.372503 0.000000 14 C 4.531257 2.359570 1.509948 0.000000 15 C 5.865497 3.726217 2.534078 1.524118 0.000000 16 H 6.576060 4.513756 3.471366 2.158882 1.091394 17 H 6.404495 4.058969 2.807899 2.171610 1.090680 18 H 5.908583 4.064102 2.802053 2.170880 1.090501 19 H 4.193105 2.569485 2.112097 1.094342 2.177167 20 H 4.854926 2.554548 2.113366 1.094275 2.178892 21 O 4.209708 2.270300 1.199087 2.421763 2.856532 22 H 4.264301 2.662157 2.886039 4.181567 5.038161 23 O 6.064335 6.025864 6.576940 8.009364 8.887253 24 H 7.282940 6.319519 6.483119 7.770902 8.349661 25 H 6.226042 4.977316 4.910384 6.215415 6.691352 26 H 6.265681 4.970505 5.221267 6.384246 7.090388 16 17 18 19 20 16 H 0.000000 17 H 1.768844 0.000000 18 H 1.769187 1.758999 0.000000 19 H 2.507975 3.085382 2.541494 0.000000 20 H 2.512571 2.541702 3.086041 1.740721 0.000000 21 O 3.930960 2.851794 2.830630 3.096285 3.109392 22 H 5.995978 4.773522 5.368266 4.874430 4.210421 23 O 9.895987 8.629876 9.015450 8.511574 8.098694 24 H 9.329637 7.805404 8.585485 8.540818 7.757658 25 H 7.706362 6.167685 6.854025 7.008954 6.339598 26 H 8.000118 6.584716 7.490949 7.166819 6.217230 21 22 23 24 25 21 O 0.000000 22 H 2.700775 0.000000 23 O 6.185276 3.976450 0.000000 24 H 5.932582 3.698156 2.482923 0.000000 25 H 4.230681 2.406370 3.103986 1.781659 0.000000 26 H 4.917070 2.398324 3.088128 1.778833 1.762288 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 2.479309 -2.482651 -0.274608 2 6 0 2.969507 -1.070152 -0.031150 3 6 0 1.975521 0.054917 -0.033680 4 6 0 0.620852 -0.157675 -0.298087 5 6 0 -0.255351 0.917476 -0.277942 6 6 0 0.190383 2.201641 -0.007268 7 6 0 1.542603 2.413287 0.249929 8 6 0 2.430315 1.349228 0.239369 9 1 0 3.483636 1.493649 0.439557 10 1 0 1.896668 3.415061 0.460250 11 1 0 -0.518720 3.019838 -0.005010 12 8 0 -1.603822 0.771236 -0.609996 13 6 0 -2.387319 -0.113795 0.087583 14 6 0 -3.800529 -0.073779 -0.442679 15 6 0 -4.736611 -1.047252 0.263745 16 1 0 -5.742127 -0.972454 -0.153968 17 1 0 -4.394227 -2.076608 0.150693 18 1 0 -4.791874 -0.835513 1.332064 19 1 0 -4.153440 0.958081 -0.351565 20 1 0 -3.752452 -0.270113 -1.518123 21 8 0 -1.983063 -0.801321 0.982957 22 1 0 0.240735 -1.145736 -0.510458 23 8 0 4.147902 -0.849190 0.166493 24 1 0 3.326860 -3.161553 -0.212682 25 1 0 1.726517 -2.768261 0.464468 26 1 0 2.018210 -2.569653 -1.262126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3131473 0.3611343 0.2952342 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 842.0089808776 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= 1.62D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385058/Gau-34065.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) = -652.287687705 A.U. after 1 cycles NFock= 1 Conv=0.38D-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 0.24581125D+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= 1.80D+02 7.72D+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= 6.49D+01 1.39D+00. 78 vectors produced by pass 2 Test12= 2.51D-14 1.23D-09 XBig12= 7.83D-01 1.01D-01. 78 vectors produced by pass 3 Test12= 2.51D-14 1.23D-09 XBig12= 4.06D-03 5.65D-03. 78 vectors produced by pass 4 Test12= 2.51D-14 1.23D-09 XBig12= 1.35D-05 2.50D-04. 71 vectors produced by pass 5 Test12= 2.51D-14 1.23D-09 XBig12= 2.86D-08 9.56D-06. 25 vectors produced by pass 6 Test12= 2.51D-14 1.23D-09 XBig12= 4.17D-11 4.44D-07. 3 vectors produced by pass 7 Test12= 2.51D-14 1.23D-09 XBig12= 5.79D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 81 vectors. Isotropic polarizability for W= 0.000000 140.86 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 -- -19.19051 -19.13090 -19.11605 -10.31962 -10.26830 Alpha occ. eigenvalues -- -10.25345 -10.19979 -10.19804 -10.19734 -10.19632 Alpha occ. eigenvalues -- -10.19277 -10.18753 -10.17739 -10.17424 -1.12900 Alpha occ. eigenvalues -- -1.05063 -1.04844 -0.88228 -0.80914 -0.78974 Alpha occ. eigenvalues -- -0.76883 -0.74348 -0.69156 -0.65377 -0.63273 Alpha occ. eigenvalues -- -0.59380 -0.54167 -0.52494 -0.52036 -0.50714 Alpha occ. eigenvalues -- -0.49570 -0.48178 -0.47237 -0.45681 -0.45361 Alpha occ. eigenvalues -- -0.44027 -0.43383 -0.41937 -0.40586 -0.39882 Alpha occ. eigenvalues -- -0.39181 -0.38571 -0.38024 -0.37447 -0.36692 Alpha occ. eigenvalues -- -0.36457 -0.34004 -0.30107 -0.27701 -0.26389 Alpha occ. eigenvalues -- -0.26229 Alpha virt. eigenvalues -- -0.07196 -0.03349 -0.01187 -0.00741 0.00694 Alpha virt. eigenvalues -- 0.01027 0.01971 0.02346 0.03274 0.03427 Alpha virt. eigenvalues -- 0.03671 0.04486 0.05072 0.05640 0.06014 Alpha virt. eigenvalues -- 0.06145 0.06972 0.07288 0.07720 0.08425 Alpha virt. eigenvalues -- 0.08989 0.09285 0.09940 0.10345 0.10663 Alpha virt. eigenvalues -- 0.10985 0.12124 0.12882 0.13132 0.13552 Alpha virt. eigenvalues -- 0.13888 0.14195 0.14946 0.15293 0.15397 Alpha virt. eigenvalues -- 0.16311 0.16729 0.17113 0.17339 0.17632 Alpha virt. eigenvalues -- 0.17900 0.19232 0.19751 0.19871 0.20340 Alpha virt. eigenvalues -- 0.20862 0.21415 0.21528 0.21750 0.22312 Alpha virt. eigenvalues -- 0.22564 0.22867 0.23696 0.24025 0.24436 Alpha virt. eigenvalues -- 0.24909 0.25405 0.25884 0.26215 0.26424 Alpha virt. eigenvalues -- 0.26925 0.27190 0.28141 0.28865 0.29075 Alpha virt. eigenvalues -- 0.29336 0.29814 0.30278 0.30519 0.31177 Alpha virt. eigenvalues -- 0.31965 0.32646 0.33160 0.33910 0.34623 Alpha virt. eigenvalues -- 0.35059 0.36949 0.37495 0.37990 0.38614 Alpha virt. eigenvalues -- 0.39476 0.40502 0.41648 0.41820 0.42996 Alpha virt. eigenvalues -- 0.44753 0.46320 0.46429 0.47825 0.48069 Alpha virt. eigenvalues -- 0.49147 0.49814 0.50727 0.51665 0.52273 Alpha virt. eigenvalues -- 0.52725 0.53592 0.53948 0.54340 0.54912 Alpha virt. eigenvalues -- 0.56342 0.57552 0.58132 0.58406 0.60050 Alpha virt. eigenvalues -- 0.60154 0.60749 0.61482 0.61821 0.62322 Alpha virt. eigenvalues -- 0.63039 0.63706 0.64351 0.64991 0.65595 Alpha virt. eigenvalues -- 0.66339 0.67427 0.67696 0.68023 0.68554 Alpha virt. eigenvalues -- 0.69304 0.70022 0.70527 0.71179 0.71768 Alpha virt. eigenvalues -- 0.73129 0.73653 0.74451 0.74658 0.76253 Alpha virt. eigenvalues -- 0.76806 0.78109 0.79451 0.80130 0.81447 Alpha virt. eigenvalues -- 0.82339 0.82809 0.83217 0.84091 0.84434 Alpha virt. eigenvalues -- 0.85475 0.86550 0.87243 0.87869 0.90088 Alpha virt. eigenvalues -- 0.90694 0.92435 0.93279 0.94599 0.98144 Alpha virt. eigenvalues -- 0.98862 0.99669 1.00838 1.03086 1.04841 Alpha virt. eigenvalues -- 1.06261 1.06483 1.07537 1.08311 1.10153 Alpha virt. eigenvalues -- 1.10501 1.11574 1.12241 1.13099 1.13940 Alpha virt. eigenvalues -- 1.14876 1.16264 1.16760 1.17029 1.17551 Alpha virt. eigenvalues -- 1.19003 1.19378 1.20400 1.21611 1.22057 Alpha virt. eigenvalues -- 1.23072 1.23906 1.25006 1.27215 1.28780 Alpha virt. eigenvalues -- 1.29610 1.30105 1.32221 1.32931 1.33587 Alpha virt. eigenvalues -- 1.33815 1.34788 1.34846 1.36555 1.37301 Alpha virt. eigenvalues -- 1.38430 1.40987 1.44655 1.45494 1.45953 Alpha virt. eigenvalues -- 1.46903 1.49881 1.51586 1.53938 1.56437 Alpha virt. eigenvalues -- 1.58093 1.59827 1.60027 1.63558 1.64281 Alpha virt. eigenvalues -- 1.65816 1.67925 1.70084 1.70768 1.71362 Alpha virt. eigenvalues -- 1.71970 1.73139 1.75475 1.75790 1.78047 Alpha virt. eigenvalues -- 1.79441 1.80776 1.81967 1.83358 1.86718 Alpha virt. eigenvalues -- 1.90194 1.91294 1.92896 1.95848 1.97423 Alpha virt. eigenvalues -- 1.99247 1.99897 2.02486 2.05721 2.07859 Alpha virt. eigenvalues -- 2.09057 2.14686 2.15520 2.18581 2.19569 Alpha virt. eigenvalues -- 2.22097 2.24390 2.25286 2.28112 2.29238 Alpha virt. eigenvalues -- 2.30054 2.30405 2.33981 2.34419 2.37235 Alpha virt. eigenvalues -- 2.37785 2.39777 2.41717 2.43120 2.43711 Alpha virt. eigenvalues -- 2.49310 2.50403 2.55707 2.57615 2.61219 Alpha virt. eigenvalues -- 2.61945 2.62280 2.62874 2.64368 2.65033 Alpha virt. eigenvalues -- 2.66343 2.68529 2.69901 2.72424 2.75705 Alpha virt. eigenvalues -- 2.76683 2.78607 2.79714 2.80414 2.81467 Alpha virt. eigenvalues -- 2.83906 2.85371 2.86090 2.86438 2.87283 Alpha virt. eigenvalues -- 2.91871 2.94273 2.95955 2.98496 3.00292 Alpha virt. eigenvalues -- 3.05535 3.09261 3.10199 3.11126 3.12131 Alpha virt. eigenvalues -- 3.15617 3.18071 3.20554 3.20654 3.22895 Alpha virt. eigenvalues -- 3.24530 3.26721 3.27837 3.28033 3.29302 Alpha virt. eigenvalues -- 3.29956 3.30700 3.32711 3.33459 3.35527 Alpha virt. eigenvalues -- 3.36226 3.36735 3.39557 3.40249 3.41258 Alpha virt. eigenvalues -- 3.41701 3.43645 3.44845 3.45453 3.46620 Alpha virt. eigenvalues -- 3.47689 3.48767 3.50996 3.52018 3.54027 Alpha virt. eigenvalues -- 3.54751 3.55693 3.56087 3.57258 3.57915 Alpha virt. eigenvalues -- 3.60340 3.61319 3.61678 3.63747 3.64294 Alpha virt. eigenvalues -- 3.66166 3.67474 3.68237 3.69579 3.70497 Alpha virt. eigenvalues -- 3.74091 3.74918 3.78654 3.79536 3.80212 Alpha virt. eigenvalues -- 3.81565 3.87279 3.89851 3.92154 3.95258 Alpha virt. eigenvalues -- 3.96564 3.98390 4.03211 4.05190 4.10978 Alpha virt. eigenvalues -- 4.15972 4.19331 4.19671 4.21068 4.22474 Alpha virt. eigenvalues -- 4.23553 4.30280 4.35880 4.37850 4.48177 Alpha virt. eigenvalues -- 4.52629 4.57678 4.65727 4.80570 4.90006 Alpha virt. eigenvalues -- 5.07801 5.08430 5.14878 5.27473 5.32566 Alpha virt. eigenvalues -- 5.39850 5.48852 5.86565 6.05280 6.10975 Alpha virt. eigenvalues -- 6.79637 6.81550 6.86499 6.87550 6.98537 Alpha virt. eigenvalues -- 6.99981 7.03563 7.05338 7.16468 7.22310 Alpha virt. eigenvalues -- 7.25418 7.26060 7.29795 7.42671 7.51289 Alpha virt. eigenvalues -- 23.67325 23.90786 23.93412 24.00411 24.02500 Alpha virt. eigenvalues -- 24.04063 24.08869 24.09590 24.15804 24.18422 Alpha virt. eigenvalues -- 24.21055 50.00328 50.01739 50.05127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.608597 -0.225473 0.209706 -0.288545 0.110216 -0.029154 2 C -0.225473 6.464231 -1.736843 1.230451 -0.064995 0.437102 3 C 0.209706 -1.736843 10.066289 -3.642319 0.532700 -1.018006 4 C -0.288545 1.230451 -3.642319 19.142710 -4.038617 -3.468442 5 C 0.110216 -0.064995 0.532700 -4.038617 10.280366 -0.984106 6 C -0.029154 0.437102 -1.018006 -3.468442 -0.984106 10.901248 7 C 0.016117 -0.144169 0.320966 -0.551792 0.415727 -0.269667 8 C -0.090748 -0.514982 0.651193 -2.424134 -0.159789 0.664985 9 H 0.004560 0.001599 -0.070023 0.003288 0.001423 0.028231 10 H -0.000027 0.003445 0.020358 -0.009897 0.008471 -0.050610 11 H 0.000139 -0.000593 0.000259 0.031775 -0.095426 0.461412 12 O -0.002756 0.029407 -0.046130 -0.101435 0.592960 -0.406165 13 C -0.004458 -0.029091 -0.192835 0.860956 -0.341714 -0.470192 14 C 0.001137 -0.005706 0.007528 -0.074900 -0.058022 0.056541 15 C 0.000175 -0.001943 0.000125 0.033920 -0.039631 -0.033930 16 H -0.000001 0.000014 -0.000091 -0.001041 0.001939 0.000537 17 H 0.000010 -0.000019 -0.000567 -0.005421 0.004050 0.001681 18 H 0.000001 -0.000011 0.000681 0.004408 -0.002581 -0.002073 19 H 0.000017 -0.000015 -0.001037 -0.004766 -0.010721 0.016285 20 H -0.000093 0.000243 -0.000446 -0.006247 0.012003 -0.000700 21 O 0.001549 -0.011737 -0.038060 0.065878 -0.016143 -0.051880 22 H -0.014535 0.024936 -0.077281 0.436298 -0.069956 0.018867 23 O -0.003996 0.239208 0.007494 -0.287031 0.024535 -0.023111 24 H 0.432947 -0.038024 -0.007059 -0.011157 -0.000873 0.000197 25 H 0.391620 -0.041967 0.013319 -0.000610 -0.005834 -0.001333 26 H 0.389077 -0.020839 -0.030298 0.003966 0.022426 0.000148 7 8 9 10 11 12 1 C 0.016117 -0.090748 0.004560 -0.000027 0.000139 -0.002756 2 C -0.144169 -0.514982 0.001599 0.003445 -0.000593 0.029407 3 C 0.320966 0.651193 -0.070023 0.020358 0.000259 -0.046130 4 C -0.551792 -2.424134 0.003288 -0.009897 0.031775 -0.101435 5 C 0.415727 -0.159789 0.001423 0.008471 -0.095426 0.592960 6 C -0.269667 0.664985 0.028231 -0.050610 0.461412 -0.406165 7 C 6.173093 -0.066497 -0.082316 0.428799 -0.068076 -0.018286 8 C -0.066497 7.414595 0.452349 -0.062822 0.014584 -0.083283 9 H -0.082316 0.452349 0.529298 -0.005135 -0.000350 0.000254 10 H 0.428799 -0.062822 -0.005135 0.580262 -0.005751 -0.000699 11 H -0.068076 0.014584 -0.000350 -0.005751 0.562040 0.001722 12 O -0.018286 -0.083283 0.000254 -0.000699 0.001722 8.380227 13 C -0.041265 -0.006760 -0.000141 -0.000029 0.001758 0.280144 14 C 0.011563 0.016877 0.000034 -0.000038 -0.002037 -0.161648 15 C -0.001489 0.001205 -0.000000 -0.000003 0.000233 0.005172 16 H 0.000018 -0.000022 0.000000 -0.000000 -0.000000 -0.000579 17 H 0.000057 0.000004 0.000000 0.000000 0.000000 -0.000204 18 H -0.000082 0.000005 -0.000000 -0.000000 0.000002 0.000210 19 H 0.000993 0.000283 0.000000 0.000000 -0.000004 0.004659 20 H -0.000289 -0.000313 -0.000000 -0.000000 0.000026 0.002820 21 O 0.008265 0.003249 0.000017 -0.000028 -0.000232 -0.079979 22 H -0.005760 0.025695 -0.000356 0.000117 -0.000325 -0.004623 23 O 0.057726 0.145881 0.008098 0.000200 0.000007 -0.000036 24 H 0.001390 0.001281 -0.000020 -0.000000 -0.000000 0.000006 25 H 0.000460 0.009507 0.000004 -0.000001 0.000001 0.000054 26 H 0.000094 0.001249 0.000002 -0.000001 0.000000 -0.000033 13 14 15 16 17 18 1 C -0.004458 0.001137 0.000175 -0.000001 0.000010 0.000001 2 C -0.029091 -0.005706 -0.001943 0.000014 -0.000019 -0.000011 3 C -0.192835 0.007528 0.000125 -0.000091 -0.000567 0.000681 4 C 0.860956 -0.074900 0.033920 -0.001041 -0.005421 0.004408 5 C -0.341714 -0.058022 -0.039631 0.001939 0.004050 -0.002581 6 C -0.470192 0.056541 -0.033930 0.000537 0.001681 -0.002073 7 C -0.041265 0.011563 -0.001489 0.000018 0.000057 -0.000082 8 C -0.006760 0.016877 0.001205 -0.000022 0.000004 0.000005 9 H -0.000141 0.000034 -0.000000 0.000000 0.000000 -0.000000 10 H -0.000029 -0.000038 -0.000003 -0.000000 0.000000 -0.000000 11 H 0.001758 -0.002037 0.000233 -0.000000 0.000000 0.000002 12 O 0.280144 -0.161648 0.005172 -0.000579 -0.000204 0.000210 13 C 5.131380 0.111286 0.022409 0.020043 -0.004533 -0.002003 14 C 0.111286 5.198637 0.217804 -0.041462 -0.048044 -0.053651 15 C 0.022409 0.217804 5.117538 0.395026 0.430116 0.431483 16 H 0.020043 -0.041462 0.395026 0.572578 -0.029377 -0.028630 17 H -0.004533 -0.048044 0.430116 -0.029377 0.550701 -0.027632 18 H -0.002003 -0.053651 0.431483 -0.028630 -0.027632 0.544403 19 H -0.046625 0.431333 -0.039010 -0.004900 0.006803 -0.005302 20 H -0.022733 0.406638 -0.037825 -0.004710 -0.005688 0.006745 21 O 0.427400 0.035502 -0.019910 0.001063 -0.002506 -0.001017 22 H 0.006197 -0.001476 -0.000469 -0.000001 0.000028 -0.000001 23 O -0.000519 0.000068 -0.000002 -0.000000 0.000000 -0.000000 24 H -0.000102 -0.000004 -0.000000 0.000000 0.000000 -0.000000 25 H 0.001631 -0.000118 0.000080 -0.000000 0.000000 -0.000000 26 H -0.001283 -0.000107 -0.000034 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000017 -0.000093 0.001549 -0.014535 -0.003996 0.432947 2 C -0.000015 0.000243 -0.011737 0.024936 0.239208 -0.038024 3 C -0.001037 -0.000446 -0.038060 -0.077281 0.007494 -0.007059 4 C -0.004766 -0.006247 0.065878 0.436298 -0.287031 -0.011157 5 C -0.010721 0.012003 -0.016143 -0.069956 0.024535 -0.000873 6 C 0.016285 -0.000700 -0.051880 0.018867 -0.023111 0.000197 7 C 0.000993 -0.000289 0.008265 -0.005760 0.057726 0.001390 8 C 0.000283 -0.000313 0.003249 0.025695 0.145881 0.001281 9 H 0.000000 -0.000000 0.000017 -0.000356 0.008098 -0.000020 10 H 0.000000 -0.000000 -0.000028 0.000117 0.000200 -0.000000 11 H -0.000004 0.000026 -0.000232 -0.000325 0.000007 -0.000000 12 O 0.004659 0.002820 -0.079979 -0.004623 -0.000036 0.000006 13 C -0.046625 -0.022733 0.427400 0.006197 -0.000519 -0.000102 14 C 0.431333 0.406638 0.035502 -0.001476 0.000068 -0.000004 15 C -0.039010 -0.037825 -0.019910 -0.000469 -0.000002 -0.000000 16 H -0.004900 -0.004710 0.001063 -0.000001 -0.000000 0.000000 17 H 0.006803 -0.005688 -0.002506 0.000028 0.000000 0.000000 18 H -0.005302 0.006745 -0.001017 -0.000001 -0.000000 -0.000000 19 H 0.558771 -0.034557 -0.002418 0.000030 0.000000 -0.000000 20 H -0.034557 0.557465 -0.001871 -0.000055 -0.000000 0.000000 21 O -0.002418 -0.001871 8.092566 -0.009199 0.000051 -0.000018 22 H 0.000030 -0.000055 -0.009199 0.559299 0.000505 0.000002 23 O 0.000000 -0.000000 0.000051 0.000505 8.281373 0.004302 24 H -0.000000 0.000000 -0.000018 0.000002 0.004302 0.508474 25 H 0.000000 -0.000000 -0.000004 -0.001191 0.002384 -0.020676 26 H -0.000000 -0.000000 0.000056 -0.000203 0.002480 -0.021805 25 26 1 C 0.391620 0.389077 2 C -0.041967 -0.020839 3 C 0.013319 -0.030298 4 C -0.000610 0.003966 5 C -0.005834 0.022426 6 C -0.001333 0.000148 7 C 0.000460 0.000094 8 C 0.009507 0.001249 9 H 0.000004 0.000002 10 H -0.000001 -0.000001 11 H 0.000001 0.000000 12 O 0.000054 -0.000033 13 C 0.001631 -0.001283 14 C -0.000118 -0.000107 15 C 0.000080 -0.000034 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 0.000056 22 H -0.001191 -0.000203 23 O 0.002384 0.002480 24 H -0.020676 -0.021805 25 H 0.534353 -0.032507 26 H -0.032507 0.547039 Mulliken charges: 1 1 C -0.506084 2 C 0.405771 3 C 1.030376 4 C -0.897296 5 C -0.118409 6 C 0.222135 7 C -0.185579 8 C 0.006408 9 H 0.129185 10 H 0.093390 11 H 0.098836 12 O -0.391779 13 C 0.301077 14 C -0.047736 15 C -0.481041 16 H 0.119596 17 H 0.130542 18 H 0.135047 19 H 0.130181 20 H 0.129587 21 O -0.400595 22 H 0.113459 23 O -0.459615 24 H 0.151140 25 H 0.150828 26 H 0.140572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063543 2 C 0.405771 3 C 1.030376 4 C -0.783836 5 C -0.118409 6 C 0.320971 7 C -0.092189 8 C 0.135594 12 O -0.391779 13 C 0.301077 14 C 0.212032 15 C -0.095855 21 O -0.400595 23 O -0.459615 APT charges: 1 1 C -0.118494 2 C 1.003148 3 C -0.237952 4 C -0.070014 5 C 0.500595 6 C -0.071106 7 C -0.031664 8 C -0.049688 9 H 0.085069 10 H 0.031165 11 H 0.061992 12 O -1.028671 13 C 1.219586 14 C -0.011438 15 C 0.065133 16 H -0.020241 17 H -0.001236 18 H 0.000777 19 H -0.000224 20 H -0.004938 21 O -0.688545 22 H 0.071763 23 O -0.764597 24 H 0.019274 25 H 0.022615 26 H 0.017693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058913 2 C 1.003148 3 C -0.237952 4 C 0.001748 5 C 0.500595 6 C -0.009114 7 C -0.000499 8 C 0.035380 12 O -1.028671 13 C 1.219586 14 C -0.016600 15 C 0.044433 21 O -0.688545 23 O -0.764597 Electronic spatial extent (au): = 3668.0775 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7781 Y= 0.8752 Z= -1.6046 Tot= 4.1970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.6553 YY= -74.1902 ZZ= -85.8600 XY= 0.7954 XZ= 2.0894 YZ= 4.4262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4202 YY= 9.0450 ZZ= -2.6248 XY= 0.7954 XZ= 2.0894 YZ= 4.4262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -138.9702 YYY= 5.9215 ZZZ= -1.4794 XYY= 11.7416 XXY= 17.6975 XXZ= -10.4097 XZZ= -0.4383 YZZ= -5.5610 YYZ= 1.5996 XYZ= -0.9738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3926.2998 YYYY= -982.6431 ZZZZ= -185.7604 XXXY= 76.0070 XXXZ= 5.4161 YYYX= -21.4465 YYYZ= 9.8337 ZZZX= 2.2962 ZZZY= -0.8451 XXYY= -760.0858 XXZZ= -645.9326 YYZZ= -218.4241 XXYZ= 25.7924 YYXZ= 7.1472 ZZXY= -11.4231 N-N= 8.420089808776D+02 E-N=-3.206194400976D+03 KE= 6.496918693998D+02 Exact polarizability: 181.183 -2.247 149.306 6.783 1.957 92.096 Approx polarizability: 252.457 -7.917 229.188 16.981 1.016 150.997 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 --- -3.3274 -1.2327 -0.0003 0.0004 0.0005 1.3729 Low frequencies --- 24.2697 42.2445 45.2464 Diagonal vibrational polarizability: 43.2223275 61.7952582 127.3341395 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 -- 24.2673 42.2443 45.2464 Red. masses -- 3.3574 3.8067 4.6695 Frc consts -- 0.0012 0.0040 0.0056 IR Inten -- 2.5132 0.7082 3.0228 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.15 -0.04 -0.02 -0.05 0.03 0.03 -0.26 2 6 0.03 0.01 -0.02 -0.02 -0.03 -0.01 -0.02 -0.01 0.06 3 6 0.01 -0.02 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 4 6 0.02 -0.03 -0.07 -0.01 0.01 -0.01 -0.00 0.00 -0.03 5 6 0.00 -0.05 -0.05 0.00 0.01 -0.02 -0.00 0.01 -0.05 6 6 -0.04 -0.05 0.03 0.01 0.01 -0.01 0.00 0.01 -0.10 7 6 -0.05 -0.04 0.10 0.01 -0.01 -0.01 0.00 0.02 -0.10 8 6 -0.03 -0.02 0.08 0.00 -0.02 -0.01 -0.00 0.01 -0.04 9 1 -0.04 -0.01 0.13 0.00 -0.03 -0.00 -0.01 0.01 -0.02 10 1 -0.08 -0.04 0.16 0.03 -0.01 -0.01 0.01 0.02 -0.14 11 1 -0.06 -0.07 0.04 0.02 0.02 -0.01 0.01 0.02 -0.12 12 8 0.02 -0.09 -0.12 0.00 0.00 -0.03 -0.01 0.01 -0.01 13 6 -0.01 0.02 -0.01 -0.01 0.10 0.08 0.01 -0.01 0.00 14 6 0.02 -0.09 -0.08 0.00 0.01 0.04 -0.03 0.07 0.12 15 6 -0.03 0.10 0.11 0.11 -0.24 -0.17 0.02 -0.01 0.08 16 1 -0.01 0.00 0.03 0.10 -0.26 -0.15 -0.02 0.06 0.19 17 1 -0.03 0.07 0.39 0.21 -0.18 -0.41 -0.01 -0.01 -0.10 18 1 -0.09 0.38 0.05 0.10 -0.49 -0.12 0.13 -0.16 0.12 19 1 0.03 -0.06 -0.37 -0.13 -0.05 0.26 -0.01 0.06 0.29 20 1 0.07 -0.36 -0.03 0.04 0.25 0.00 -0.12 0.21 0.09 21 8 -0.04 0.18 0.13 -0.03 0.23 0.19 0.06 -0.08 -0.07 22 1 0.05 -0.03 -0.14 -0.02 0.01 -0.02 -0.01 -0.00 -0.00 23 8 0.02 0.02 0.06 -0.03 -0.05 0.01 -0.06 -0.04 0.36 24 1 0.10 0.03 -0.17 -0.05 -0.03 -0.06 0.03 0.03 -0.28 25 1 0.06 -0.06 -0.21 -0.05 -0.02 -0.06 -0.05 -0.11 -0.40 26 1 0.13 0.08 -0.18 -0.03 0.01 -0.05 0.14 0.21 -0.33 4 5 6 A A A Frequencies -- 62.5824 78.2520 154.0056 Red. masses -- 2.7635 4.3496 2.3337 Frc consts -- 0.0064 0.0157 0.0326 IR Inten -- 1.1630 2.9398 0.5231 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.06 -0.13 -0.02 0.13 -0.01 0.01 -0.08 2 6 0.07 0.02 0.00 -0.07 -0.02 0.01 -0.01 -0.00 0.02 3 6 0.02 -0.02 0.00 -0.03 0.01 -0.03 -0.03 -0.02 0.17 4 6 0.03 -0.06 -0.04 -0.01 0.05 -0.18 -0.02 -0.02 0.16 5 6 0.00 -0.08 -0.05 -0.00 0.05 -0.13 -0.00 0.00 -0.00 6 6 -0.04 -0.07 -0.01 -0.02 0.02 0.02 0.01 0.02 -0.13 7 6 -0.06 -0.04 0.04 -0.04 -0.01 0.15 -0.00 0.01 -0.02 8 6 -0.03 -0.01 0.04 -0.05 -0.02 0.13 -0.02 -0.01 0.13 9 1 -0.04 0.01 0.07 -0.07 -0.04 0.24 -0.03 -0.01 0.16 10 1 -0.09 -0.03 0.07 -0.05 -0.04 0.28 0.01 0.02 -0.09 11 1 -0.07 -0.09 -0.02 -0.02 0.02 0.06 0.04 0.04 -0.29 12 8 0.01 -0.10 -0.09 -0.00 0.03 -0.15 0.01 -0.01 -0.06 13 6 -0.03 0.01 -0.00 0.07 0.02 -0.08 0.01 0.01 -0.04 14 6 -0.07 0.18 0.12 0.01 -0.01 0.07 -0.00 0.00 -0.00 15 6 -0.06 0.06 -0.02 0.14 -0.07 0.17 0.04 -0.01 0.04 16 1 -0.10 0.25 0.12 0.08 -0.10 0.31 0.01 -0.00 0.11 17 1 -0.15 0.06 -0.34 0.17 -0.06 0.09 0.03 -0.01 -0.01 18 1 0.09 -0.22 0.04 0.28 -0.11 0.18 0.12 -0.04 0.05 19 1 -0.02 0.17 0.41 -0.02 -0.03 0.14 -0.01 -0.00 0.02 20 1 -0.18 0.45 0.07 -0.11 0.02 0.06 -0.04 0.01 -0.01 21 8 -0.04 0.00 -0.00 0.16 0.03 -0.12 0.02 0.02 -0.04 22 1 0.06 -0.06 -0.07 0.00 0.07 -0.29 -0.03 -0.03 0.22 23 8 0.06 0.08 -0.04 -0.06 -0.05 -0.01 0.00 -0.00 -0.09 24 1 0.15 0.03 0.08 -0.16 -0.05 0.23 0.06 0.06 -0.54 25 1 0.13 -0.01 0.06 -0.18 0.09 0.12 0.32 -0.18 0.19 26 1 0.13 -0.06 0.06 -0.08 -0.09 0.11 -0.42 0.16 0.11 7 8 9 A A A Frequencies -- 158.8572 186.9385 207.1865 Red. masses -- 1.3137 3.0812 1.3112 Frc consts -- 0.0195 0.0634 0.0332 IR Inten -- 0.0360 4.1064 1.5209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.20 -0.09 0.02 0.04 -0.02 0.01 2 6 -0.01 -0.00 0.02 0.02 -0.03 0.01 0.00 -0.01 -0.00 3 6 -0.01 -0.01 0.08 -0.07 -0.09 -0.01 -0.01 -0.02 -0.01 4 6 -0.01 -0.01 0.07 -0.08 -0.04 -0.00 -0.02 -0.00 0.02 5 6 0.00 -0.00 0.00 -0.03 0.02 0.00 -0.01 0.01 0.03 6 6 0.01 0.01 -0.05 0.04 -0.00 -0.00 0.01 0.00 0.04 7 6 0.00 0.01 -0.02 0.04 -0.06 -0.00 0.02 -0.01 -0.00 8 6 -0.01 -0.00 0.06 -0.02 -0.11 -0.00 0.01 -0.02 -0.04 9 1 -0.01 0.00 0.06 -0.01 -0.16 -0.01 0.02 -0.03 -0.08 10 1 0.00 0.01 -0.05 0.10 -0.08 -0.00 0.04 -0.01 -0.01 11 1 0.02 0.02 -0.12 0.07 0.03 0.00 0.02 0.01 0.07 12 8 0.01 -0.01 -0.01 -0.06 0.15 0.04 -0.01 0.04 0.01 13 6 0.00 -0.00 -0.01 -0.05 0.10 -0.03 -0.01 0.01 -0.04 14 6 0.00 -0.00 0.00 -0.07 0.03 0.00 -0.00 -0.06 -0.07 15 6 0.01 -0.00 0.01 0.06 -0.06 0.05 0.02 -0.00 0.04 16 1 0.00 0.00 0.03 0.11 -0.42 -0.12 -0.12 0.35 0.46 17 1 0.01 -0.00 -0.00 0.36 0.01 0.32 -0.29 -0.06 -0.35 18 1 0.03 -0.01 0.01 -0.16 0.14 0.00 0.51 -0.26 0.12 19 1 -0.00 -0.00 0.01 -0.16 0.00 -0.01 -0.02 -0.05 -0.15 20 1 -0.01 0.00 -0.00 -0.08 0.01 0.00 -0.01 -0.14 -0.05 21 8 0.00 0.00 -0.01 -0.03 0.03 -0.09 -0.03 0.04 -0.01 22 1 -0.01 -0.01 0.10 -0.12 -0.03 0.00 -0.04 -0.00 0.03 23 8 0.01 0.00 -0.07 -0.01 0.11 0.01 -0.01 0.02 0.01 24 1 -0.09 -0.05 0.45 0.29 0.02 0.07 0.06 0.00 0.02 25 1 -0.43 0.12 -0.42 0.21 -0.16 -0.01 0.04 -0.03 -0.00 26 1 0.52 -0.03 -0.28 0.25 -0.16 0.00 0.06 -0.04 -0.00 10 11 12 A A A Frequencies -- 234.0319 274.8937 330.3983 Red. masses -- 3.7449 5.4308 4.4332 Frc consts -- 0.1208 0.2418 0.2851 IR Inten -- 1.7961 1.5082 9.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.01 0.02 -0.05 -0.01 -0.05 0.03 0.00 2 6 -0.04 -0.01 -0.01 -0.09 -0.01 0.01 -0.06 0.03 -0.02 3 6 -0.08 -0.04 -0.01 -0.11 -0.05 0.03 -0.05 -0.02 -0.04 4 6 -0.06 0.01 -0.13 -0.11 -0.08 0.18 -0.02 -0.06 -0.08 5 6 -0.01 0.05 -0.09 -0.04 -0.04 0.09 0.02 -0.06 -0.00 6 6 0.03 0.05 -0.15 -0.12 -0.05 0.18 -0.02 -0.04 -0.07 7 6 0.01 -0.02 -0.00 -0.09 -0.02 -0.01 -0.05 -0.01 -0.02 8 6 -0.06 -0.08 0.13 -0.09 -0.01 -0.20 -0.08 -0.03 0.04 9 1 -0.08 -0.15 0.29 -0.04 0.02 -0.44 -0.09 -0.06 0.12 10 1 0.05 -0.04 0.03 -0.07 -0.02 -0.06 -0.05 -0.01 -0.02 11 1 0.06 0.08 -0.21 -0.16 -0.09 0.26 -0.06 -0.07 -0.11 12 8 -0.04 0.06 0.10 0.04 -0.04 -0.11 0.05 -0.05 0.12 13 6 0.07 -0.05 0.12 0.13 -0.01 -0.02 0.03 -0.01 0.05 14 6 0.10 -0.07 0.03 0.15 0.06 0.02 0.14 0.13 -0.09 15 6 -0.12 0.06 -0.11 0.07 0.10 -0.08 0.31 0.10 -0.01 16 1 -0.09 0.38 -0.12 0.11 0.12 -0.19 0.23 -0.05 0.15 17 1 -0.39 -0.02 -0.26 0.05 0.09 -0.02 0.44 0.15 -0.01 18 1 -0.10 -0.08 -0.08 -0.05 0.12 -0.09 0.46 0.13 -0.00 19 1 0.16 -0.04 -0.07 0.22 0.08 0.07 0.16 0.14 -0.10 20 1 0.22 -0.10 0.04 0.15 0.13 0.00 0.20 0.10 -0.09 21 8 0.16 -0.03 0.09 0.26 0.07 -0.01 -0.17 -0.11 0.07 22 1 -0.08 0.03 -0.18 -0.15 -0.09 0.27 -0.02 -0.05 -0.12 23 8 -0.06 0.08 -0.01 -0.11 0.08 -0.00 -0.08 0.09 0.01 24 1 0.14 0.03 0.01 0.08 0.03 -0.01 -0.06 0.02 0.01 25 1 0.10 -0.10 0.02 0.03 -0.13 -0.04 -0.05 0.05 0.01 26 1 0.08 -0.10 0.01 0.05 -0.06 -0.03 -0.06 0.01 0.00 13 14 15 A A A Frequencies -- 365.5613 383.3152 434.5580 Red. masses -- 4.8480 5.2431 3.1158 Frc consts -- 0.3817 0.4539 0.3467 IR Inten -- 1.9053 5.0813 0.3455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.19 -0.00 -0.10 0.16 0.01 0.00 -0.01 0.01 2 6 -0.05 0.11 0.01 0.15 0.04 0.02 0.01 0.02 -0.14 3 6 -0.04 -0.04 -0.01 0.04 -0.04 -0.01 0.03 0.03 -0.19 4 6 -0.02 -0.08 0.00 0.01 -0.17 -0.01 -0.03 -0.02 0.19 5 6 0.04 -0.06 -0.01 -0.02 -0.17 -0.01 0.00 0.01 -0.04 6 6 0.18 -0.10 0.02 -0.07 -0.18 -0.06 0.03 0.03 -0.17 7 6 0.19 -0.12 0.02 -0.13 -0.06 -0.03 -0.03 -0.03 0.22 8 6 0.12 -0.13 -0.02 -0.08 -0.01 0.01 0.01 0.01 -0.05 9 1 0.14 -0.28 -0.06 -0.09 0.06 0.05 0.01 0.00 -0.02 10 1 0.21 -0.12 0.03 -0.22 -0.04 -0.02 -0.09 -0.08 0.54 11 1 0.24 -0.04 0.04 -0.16 -0.26 -0.08 0.06 0.06 -0.33 12 8 0.03 -0.04 -0.05 -0.09 0.20 0.14 -0.00 -0.00 -0.00 13 6 -0.00 -0.02 -0.03 -0.02 0.13 0.04 0.00 -0.00 0.01 14 6 -0.04 -0.04 0.03 -0.00 0.01 -0.03 0.01 -0.00 0.00 15 6 -0.08 -0.04 0.02 0.01 0.01 -0.03 0.00 0.00 -0.00 16 1 -0.06 -0.01 -0.03 -0.00 0.04 0.02 0.00 0.00 -0.00 17 1 -0.10 -0.05 0.03 -0.01 0.01 -0.08 -0.00 0.00 -0.00 18 1 -0.12 -0.03 0.01 0.06 -0.03 -0.01 0.00 -0.00 -0.00 19 1 -0.04 -0.04 0.06 -0.08 -0.00 -0.20 0.00 -0.00 -0.00 20 1 -0.09 -0.01 0.02 0.12 -0.13 0.00 0.01 -0.01 0.00 21 8 -0.00 0.01 -0.01 0.13 0.08 -0.07 -0.01 -0.01 0.01 22 1 -0.03 -0.08 0.01 0.07 -0.21 0.05 -0.09 -0.08 0.54 23 8 -0.08 0.27 0.02 0.17 -0.05 0.02 -0.01 -0.01 0.06 24 1 -0.31 0.02 -0.04 -0.29 -0.08 -0.04 -0.01 -0.01 0.15 25 1 -0.22 0.32 -0.00 -0.16 0.34 0.01 0.02 0.14 0.08 26 1 -0.22 0.32 0.01 -0.15 0.32 0.02 -0.02 -0.20 0.04 16 17 18 A A A Frequencies -- 484.5530 503.9354 573.2583 Red. masses -- 4.2882 3.5867 2.3468 Frc consts -- 0.5932 0.5366 0.4544 IR Inten -- 0.2317 5.2336 0.8055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.01 -0.01 0.01 0.00 -0.02 -0.03 -0.01 2 6 0.18 -0.04 0.07 0.06 0.01 -0.22 0.02 -0.02 -0.05 3 6 -0.06 -0.13 0.01 0.00 -0.02 -0.11 0.00 -0.02 0.01 4 6 -0.14 0.08 0.01 -0.02 0.01 0.02 0.01 0.02 0.02 5 6 -0.07 0.17 -0.05 -0.04 -0.00 0.29 0.02 0.02 0.01 6 6 -0.05 0.17 0.03 -0.03 0.05 0.01 -0.02 0.03 0.02 7 6 -0.00 -0.07 0.02 0.01 0.01 -0.12 -0.00 0.01 -0.02 8 6 -0.09 -0.15 -0.08 -0.07 -0.06 0.16 -0.02 -0.02 0.01 9 1 -0.07 -0.17 -0.15 -0.09 -0.08 0.29 -0.02 -0.00 -0.01 10 1 0.17 -0.14 0.08 0.10 0.03 -0.39 0.04 0.00 -0.08 11 1 0.06 0.26 0.10 0.03 0.09 -0.26 -0.01 0.04 -0.01 12 8 -0.04 -0.04 -0.07 0.04 -0.05 -0.01 0.05 -0.07 -0.08 13 6 0.02 -0.07 0.01 0.01 -0.04 -0.08 -0.05 0.19 0.17 14 6 0.05 0.00 0.01 -0.02 -0.00 -0.02 -0.01 0.05 0.06 15 6 0.04 0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.01 16 1 0.05 0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.02 17 1 0.04 0.03 0.02 -0.01 -0.00 0.05 0.04 0.01 -0.18 18 1 0.04 0.05 -0.01 -0.01 0.04 -0.00 -0.04 -0.20 0.03 19 1 0.12 0.02 0.10 0.03 0.00 0.14 -0.25 0.01 -0.56 20 1 0.01 0.09 -0.01 -0.15 0.12 -0.05 0.38 -0.47 0.16 21 8 -0.05 -0.05 0.05 0.05 0.06 -0.02 0.01 -0.08 -0.06 22 1 -0.35 0.16 0.01 -0.04 0.08 -0.26 -0.03 0.04 -0.04 23 8 0.21 -0.03 0.01 0.02 0.00 0.08 0.00 0.03 0.02 24 1 -0.24 -0.19 -0.10 -0.09 -0.07 0.21 -0.06 -0.08 0.03 25 1 -0.11 0.28 -0.02 0.01 0.35 0.16 -0.02 0.08 0.03 26 1 -0.09 0.38 0.02 -0.10 -0.28 0.07 -0.05 -0.08 0.01 19 20 21 A A A Frequencies -- 587.1188 609.1830 628.5105 Red. masses -- 5.4335 4.7697 3.2309 Frc consts -- 1.1035 1.0429 0.7520 IR Inten -- 7.3067 15.9080 3.9054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.15 -0.02 -0.12 -0.24 -0.04 0.03 0.06 0.05 2 6 0.05 -0.11 0.08 0.08 -0.14 0.04 -0.06 0.00 0.22 3 6 0.01 -0.10 -0.04 0.15 -0.01 0.00 0.00 0.02 -0.18 4 6 0.06 -0.10 -0.04 0.12 0.15 0.03 -0.01 0.02 -0.05 5 6 0.22 0.02 0.04 -0.09 0.03 0.02 -0.03 -0.02 0.21 6 6 -0.03 0.12 -0.04 -0.09 -0.00 -0.03 0.02 0.03 -0.08 7 6 -0.10 0.13 0.05 -0.05 -0.12 -0.01 0.01 -0.02 0.06 8 6 -0.20 0.01 -0.07 0.13 0.02 0.01 -0.01 -0.02 -0.04 9 1 -0.21 0.06 -0.04 0.09 0.21 0.07 -0.03 -0.08 0.14 10 1 0.01 0.06 0.15 -0.12 -0.10 0.02 0.03 -0.04 0.14 11 1 -0.21 -0.04 -0.10 0.00 0.08 -0.01 0.08 0.09 -0.32 12 8 0.25 0.06 0.07 -0.12 -0.03 0.04 0.02 -0.10 0.03 13 6 0.10 0.06 -0.09 -0.05 -0.05 0.01 -0.04 0.02 0.02 14 6 0.01 -0.06 0.05 -0.05 0.04 -0.07 -0.08 0.04 -0.05 15 6 -0.10 -0.08 0.05 0.04 0.04 -0.02 -0.00 0.00 -0.01 16 1 -0.05 0.07 -0.07 -0.02 -0.09 0.09 -0.05 -0.11 0.08 17 1 -0.24 -0.12 0.07 0.13 0.07 0.00 0.10 0.04 -0.03 18 1 -0.22 -0.07 0.04 0.15 0.08 -0.03 0.08 -0.01 -0.00 19 1 -0.05 -0.09 0.15 0.01 0.05 -0.00 -0.10 0.04 -0.14 20 1 -0.17 0.02 0.02 -0.04 0.08 -0.07 -0.01 -0.05 -0.03 21 8 -0.09 0.03 -0.03 0.08 0.03 0.01 0.09 0.03 -0.03 22 1 -0.11 -0.04 -0.02 0.17 0.12 0.07 -0.04 0.04 -0.09 23 8 0.01 0.14 -0.01 0.01 0.23 0.02 0.00 -0.04 -0.07 24 1 -0.23 -0.34 -0.17 -0.32 -0.50 -0.15 0.11 0.14 -0.24 25 1 -0.16 -0.14 -0.10 -0.20 -0.13 -0.08 -0.04 -0.39 -0.20 26 1 -0.10 0.14 -0.05 -0.17 0.01 -0.04 0.17 0.49 -0.07 22 23 24 A A A Frequencies -- 685.7229 699.5201 721.9367 Red. masses -- 3.9916 2.0639 5.3046 Frc consts -- 1.1058 0.5950 1.6289 IR Inten -- 1.3789 23.9766 3.2113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.01 0.02 -0.01 -0.05 -0.17 -0.02 2 6 -0.02 -0.01 0.08 -0.00 0.01 -0.04 0.10 -0.03 0.04 3 6 0.07 0.05 -0.14 -0.01 -0.02 0.16 -0.10 0.06 -0.04 4 6 0.02 0.06 0.04 0.02 0.03 -0.07 -0.14 -0.15 -0.04 5 6 -0.09 -0.01 0.10 -0.03 -0.01 0.11 -0.08 -0.08 0.07 6 6 -0.05 -0.06 0.01 -0.01 -0.00 -0.08 0.17 -0.07 0.02 7 6 -0.04 -0.12 -0.06 -0.04 -0.07 0.14 0.14 0.30 0.11 8 6 0.07 -0.01 0.05 0.03 0.01 -0.10 -0.03 0.14 0.02 9 1 0.03 0.05 0.23 0.10 0.10 -0.53 0.04 -0.08 -0.11 10 1 -0.10 -0.08 -0.12 -0.01 -0.03 -0.10 0.07 0.38 -0.09 11 1 0.04 0.01 -0.15 0.08 0.08 -0.52 0.14 -0.09 -0.32 12 8 -0.03 0.12 -0.12 0.01 0.02 0.00 -0.15 0.02 -0.12 13 6 0.05 0.07 -0.04 0.01 0.01 -0.01 -0.05 -0.04 0.03 14 6 0.22 -0.10 0.18 0.03 -0.01 0.02 0.05 -0.02 0.04 15 6 0.04 -0.00 0.02 0.00 -0.00 0.00 0.05 0.04 -0.02 16 1 0.19 0.35 -0.30 0.02 0.04 -0.04 0.06 0.06 -0.05 17 1 -0.25 -0.09 -0.02 -0.04 -0.01 0.00 0.03 0.03 -0.02 18 1 -0.26 -0.07 0.01 -0.03 -0.01 0.00 0.03 0.03 -0.02 19 1 0.18 -0.10 0.13 0.02 -0.01 0.02 0.10 0.00 0.02 20 1 0.18 -0.07 0.17 0.01 -0.01 0.02 0.10 -0.00 0.04 21 8 -0.16 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 -0.03 0.03 22 1 0.08 0.04 0.02 0.10 0.09 -0.50 -0.04 -0.15 -0.23 23 8 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.10 0.04 0.01 24 1 0.03 0.04 -0.11 0.01 0.03 0.06 -0.19 -0.35 -0.11 25 1 -0.04 -0.20 -0.09 0.03 0.10 0.05 -0.11 -0.12 -0.06 26 1 0.07 0.20 -0.03 -0.02 -0.10 0.02 -0.07 0.01 -0.03 25 26 27 A A A Frequencies -- 810.9385 814.7010 868.6712 Red. masses -- 1.4414 1.4886 2.5394 Frc consts -- 0.5585 0.5821 1.1290 IR Inten -- 3.9584 27.0211 9.5892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.01 2 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 3 6 0.02 0.00 -0.04 -0.02 -0.00 0.07 -0.05 0.02 0.03 4 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.03 0.04 -0.13 5 6 0.02 0.01 -0.04 -0.03 -0.01 0.07 -0.03 -0.00 -0.02 6 6 -0.01 -0.00 0.05 0.02 0.00 -0.08 0.01 -0.00 -0.00 7 6 -0.01 -0.01 0.03 0.02 0.02 -0.05 0.02 0.01 0.04 8 6 -0.01 -0.01 0.04 0.02 0.02 -0.07 0.02 0.00 0.04 9 1 0.03 0.04 -0.19 -0.04 -0.06 0.32 0.08 -0.02 -0.22 10 1 0.07 0.04 -0.36 -0.10 -0.07 0.58 0.03 0.06 -0.25 11 1 0.03 0.04 -0.25 -0.05 -0.06 0.38 0.04 0.03 0.04 12 8 0.01 0.00 -0.02 -0.01 -0.04 -0.00 -0.01 -0.16 0.14 13 6 -0.02 0.08 0.10 -0.03 0.07 0.04 -0.05 0.06 -0.07 14 6 0.00 -0.05 -0.07 0.04 -0.05 -0.01 0.06 -0.04 0.06 15 6 -0.00 -0.03 -0.03 0.02 -0.01 -0.02 0.06 0.01 0.01 16 1 -0.07 0.09 0.16 0.01 0.15 0.03 0.16 0.26 -0.20 17 1 -0.22 -0.13 0.30 -0.19 -0.10 0.18 -0.14 -0.05 -0.02 18 1 0.20 0.36 -0.09 0.08 0.22 -0.06 -0.14 -0.01 -0.00 19 1 -0.19 -0.14 0.32 -0.11 -0.12 0.22 -0.04 -0.07 0.06 20 1 0.10 0.39 -0.14 0.09 0.23 -0.06 -0.03 -0.05 0.06 21 8 0.01 -0.04 -0.00 -0.00 0.00 -0.04 -0.01 0.09 -0.11 22 1 -0.01 -0.01 0.09 0.01 0.03 -0.17 -0.19 -0.08 0.72 23 8 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.00 24 1 0.01 0.02 -0.02 -0.01 -0.02 0.03 -0.03 -0.06 0.03 25 1 -0.01 -0.04 -0.02 0.01 0.06 0.03 0.01 0.05 0.02 26 1 0.02 0.05 -0.01 -0.03 -0.07 0.01 -0.03 -0.05 0.01 28 29 30 A A A Frequencies -- 905.3190 914.1928 944.5841 Red. masses -- 3.9577 2.1089 1.5214 Frc consts -- 1.9112 1.0384 0.7998 IR Inten -- 15.7706 16.9448 2.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.01 -0.00 -0.03 -0.03 -0.01 -0.00 0.01 2 6 -0.05 -0.06 -0.01 0.01 0.02 0.01 0.00 0.00 -0.00 3 6 0.13 -0.14 0.05 -0.06 0.04 0.06 0.00 0.00 -0.02 4 6 0.22 -0.08 -0.11 -0.04 0.05 -0.15 0.01 0.00 -0.04 5 6 0.07 -0.02 0.10 -0.03 -0.00 0.08 -0.01 -0.01 0.08 6 6 -0.02 0.13 0.02 0.00 -0.06 0.03 0.02 0.01 -0.14 7 6 0.04 0.09 0.02 -0.02 -0.04 -0.02 -0.01 -0.01 0.03 8 6 -0.10 -0.05 -0.06 0.04 0.03 -0.04 -0.02 -0.01 0.09 9 1 -0.14 0.01 0.14 -0.01 -0.02 0.27 0.09 0.09 -0.54 10 1 0.31 -0.03 0.12 -0.15 -0.02 0.11 0.02 0.02 -0.18 11 1 -0.08 0.09 -0.13 0.07 -0.01 -0.26 -0.12 -0.12 0.72 12 8 -0.17 0.04 -0.09 0.07 0.07 -0.07 0.00 0.04 -0.05 13 6 -0.09 -0.05 0.02 0.07 -0.00 0.03 0.02 -0.00 0.01 14 6 -0.01 -0.04 0.04 -0.01 0.04 -0.05 0.00 0.01 -0.01 15 6 0.06 0.05 -0.03 -0.07 -0.03 0.01 -0.02 -0.01 0.00 16 1 0.07 0.07 -0.06 -0.14 -0.19 0.15 -0.06 -0.08 0.07 17 1 0.05 0.05 -0.04 0.06 0.00 0.04 0.03 0.01 0.02 18 1 0.04 0.04 -0.03 0.07 -0.02 0.02 0.04 -0.00 0.00 19 1 0.04 -0.03 0.04 0.04 0.06 -0.05 0.04 0.02 -0.01 20 1 0.03 -0.03 0.04 0.04 0.05 -0.05 0.04 0.03 -0.01 21 8 0.01 -0.01 0.02 -0.00 -0.05 0.05 -0.00 -0.02 0.02 22 1 0.14 -0.21 0.63 -0.20 -0.08 0.73 -0.02 -0.03 0.16 23 8 -0.09 0.01 -0.01 0.03 -0.00 0.00 0.00 0.00 0.00 24 1 0.06 0.16 0.09 -0.03 -0.05 0.06 0.01 0.01 -0.03 25 1 0.06 0.16 0.06 0.03 0.07 0.04 -0.02 -0.06 -0.02 26 1 0.00 -0.01 0.02 -0.05 -0.15 0.01 0.02 0.05 -0.01 31 32 33 A A A Frequencies -- 959.5471 999.9883 1014.2119 Red. masses -- 2.0807 1.3332 2.1304 Frc consts -- 1.1287 0.7855 1.2911 IR Inten -- 30.5122 0.7126 15.3413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.07 -0.04 -0.00 -0.00 0.02 -0.01 0.01 0.00 2 6 0.02 0.17 0.03 0.00 0.00 -0.02 -0.00 -0.00 -0.00 3 6 0.01 0.03 0.01 0.00 0.00 -0.01 0.02 -0.02 0.00 4 6 0.02 -0.03 -0.00 0.00 0.00 -0.02 0.00 -0.07 -0.00 5 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 6 6 0.00 0.05 0.01 -0.01 -0.01 0.05 -0.05 0.07 0.01 7 6 0.00 -0.06 -0.01 0.02 0.02 -0.12 0.02 0.02 0.00 8 6 -0.06 -0.05 -0.02 -0.02 -0.02 0.10 0.04 -0.00 0.01 9 1 -0.06 -0.06 -0.01 0.10 0.08 -0.61 0.05 -0.02 -0.00 10 1 0.16 -0.12 0.01 -0.11 -0.10 0.67 0.08 -0.00 0.04 11 1 0.07 0.11 0.02 0.05 0.04 -0.30 -0.03 0.09 -0.04 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.04 13 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 14 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.17 0.07 -0.02 15 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.15 -0.09 0.04 16 1 0.03 0.03 -0.03 0.01 0.01 -0.01 -0.27 -0.36 0.29 17 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.09 -0.03 0.12 18 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.11 -0.08 0.06 19 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.47 0.19 -0.06 20 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.47 0.21 -0.03 21 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.04 -0.05 22 1 0.11 -0.06 0.00 -0.01 -0.01 0.05 0.06 -0.08 -0.05 23 8 0.10 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 0.22 0.42 0.08 0.01 0.00 -0.04 0.03 0.06 0.01 25 1 0.05 -0.54 0.00 -0.03 -0.07 -0.03 0.01 -0.03 0.00 26 1 0.07 -0.53 -0.10 0.03 0.08 -0.01 0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1021.9200 1048.5323 1091.7260 Red. masses -- 5.4291 1.9069 2.3578 Frc consts -- 3.3405 1.2352 1.6557 IR Inten -- 2.0191 0.8942 56.1396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.02 -0.16 0.04 -0.04 0.00 2 6 -0.01 0.01 -0.00 -0.03 -0.03 0.21 -0.01 0.05 0.00 3 6 -0.01 0.00 -0.00 0.01 0.01 -0.07 -0.04 0.07 0.00 4 6 -0.14 -0.33 -0.08 -0.01 -0.01 0.02 -0.01 -0.03 -0.01 5 6 0.04 0.02 0.02 -0.00 -0.00 0.00 0.04 0.01 -0.00 6 6 -0.22 0.25 -0.00 -0.00 0.00 -0.00 0.03 0.03 0.01 7 6 -0.02 -0.05 -0.01 0.00 0.00 -0.01 -0.03 -0.08 -0.02 8 6 0.35 0.08 0.07 -0.00 -0.01 0.04 -0.02 0.02 -0.00 9 1 0.36 0.13 0.07 0.03 0.02 -0.18 -0.05 0.14 0.01 10 1 -0.09 -0.01 -0.01 -0.01 -0.01 0.05 -0.00 -0.09 -0.02 11 1 -0.22 0.27 0.03 0.00 0.00 0.00 0.18 0.15 0.05 12 8 0.02 0.02 -0.02 0.00 0.00 0.00 0.07 0.02 0.00 13 6 0.04 0.00 0.01 -0.00 -0.00 0.00 -0.12 -0.05 0.00 14 6 -0.07 -0.02 -0.00 0.00 -0.00 0.00 -0.03 -0.14 0.15 15 6 0.06 0.03 -0.02 0.00 0.00 -0.00 -0.02 0.10 -0.12 16 1 0.10 0.14 -0.11 0.00 0.00 0.00 -0.19 -0.27 0.24 17 1 -0.04 0.01 -0.05 0.00 0.00 0.00 0.38 0.22 0.00 18 1 -0.05 0.03 -0.02 0.00 0.00 -0.00 0.42 0.15 -0.10 19 1 -0.22 -0.08 0.02 0.00 -0.00 -0.00 0.20 -0.06 0.10 20 1 -0.22 -0.09 0.01 0.00 -0.00 0.00 0.24 -0.04 0.15 21 8 0.01 -0.03 0.03 0.00 0.00 -0.00 -0.01 0.04 -0.04 22 1 -0.24 -0.30 -0.09 0.02 0.01 -0.11 0.04 -0.05 -0.00 23 8 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.00 24 1 -0.01 -0.01 -0.01 -0.06 -0.04 0.33 -0.11 -0.23 -0.04 25 1 -0.00 -0.01 -0.00 0.21 0.52 0.24 -0.04 0.10 -0.03 26 1 0.01 0.01 -0.00 -0.26 -0.56 0.04 -0.05 0.09 0.03 37 38 39 A A A Frequencies -- 1095.9528 1107.2154 1112.3265 Red. masses -- 1.8424 1.5281 1.6993 Frc consts -- 1.3038 1.1037 1.2388 IR Inten -- 20.8749 8.0958 1.6607 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 -0.02 0.03 0.00 -0.01 0.01 -0.00 2 6 -0.01 0.08 0.00 0.00 -0.05 -0.01 0.00 -0.01 -0.00 3 6 -0.05 0.12 0.01 0.06 -0.06 0.00 0.01 -0.02 -0.00 4 6 0.05 -0.06 -0.00 -0.05 -0.06 -0.02 -0.01 -0.00 -0.00 5 6 -0.02 -0.02 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 6 6 0.02 0.06 0.01 0.11 -0.01 0.02 0.02 -0.00 0.00 7 6 0.01 -0.09 -0.01 -0.04 -0.06 -0.02 -0.01 -0.00 -0.00 8 6 -0.08 0.01 -0.01 -0.04 0.08 0.01 -0.00 0.01 0.00 9 1 -0.09 0.05 -0.01 -0.14 0.66 0.07 -0.02 0.10 0.01 10 1 0.25 -0.19 0.02 -0.18 -0.01 -0.03 -0.04 0.01 -0.01 11 1 0.28 0.29 0.09 0.47 0.29 0.12 0.06 0.04 0.01 12 8 -0.03 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 0.01 0.01 13 6 0.03 0.01 -0.00 -0.01 0.01 0.01 0.02 -0.11 -0.09 14 6 0.01 0.06 -0.05 0.02 0.00 -0.03 -0.04 0.12 0.10 15 6 0.01 -0.05 0.04 -0.00 -0.00 0.03 0.03 -0.08 -0.07 16 1 0.07 0.12 -0.08 0.03 0.01 -0.05 -0.04 0.19 0.15 17 1 -0.17 -0.10 0.02 -0.02 -0.00 -0.04 -0.26 -0.21 0.31 18 1 -0.16 -0.04 0.03 -0.08 -0.07 0.04 0.16 0.37 -0.14 19 1 -0.09 0.03 -0.06 0.07 0.02 0.02 -0.39 0.02 -0.29 20 1 -0.04 0.01 -0.05 -0.06 0.03 -0.04 0.44 -0.13 0.16 21 8 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.01 0.02 0.02 22 1 0.46 -0.22 0.03 -0.27 0.03 -0.04 -0.06 0.01 -0.00 23 8 -0.02 -0.03 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 24 1 -0.19 -0.40 -0.08 0.07 0.14 0.03 0.02 0.05 0.01 25 1 -0.07 0.17 -0.04 0.03 -0.04 0.02 0.01 -0.02 0.01 26 1 -0.08 0.16 0.05 0.03 -0.03 -0.02 0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 1151.6041 1182.7923 1200.8581 Red. masses -- 3.5538 1.1574 2.6789 Frc consts -- 2.7769 0.9540 2.2761 IR Inten -- 534.0092 13.0558 200.6834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.04 -0.06 -0.00 2 6 0.01 -0.04 -0.00 -0.01 0.04 0.00 -0.03 0.15 0.01 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 0.01 4 6 0.01 -0.00 0.01 -0.03 0.01 -0.00 0.02 0.01 0.01 5 6 -0.03 -0.00 0.00 0.03 0.02 0.01 0.26 0.04 0.05 6 6 0.00 -0.01 0.00 -0.02 -0.03 -0.01 0.05 -0.00 0.01 7 6 0.03 0.00 0.00 0.06 -0.04 0.00 -0.07 -0.04 -0.02 8 6 -0.03 0.01 -0.00 -0.01 0.04 0.01 0.01 -0.03 -0.00 9 1 -0.03 0.03 -0.00 -0.09 0.50 0.06 0.05 -0.26 -0.03 10 1 0.05 -0.01 0.01 0.57 -0.24 0.06 -0.47 0.10 -0.06 11 1 0.13 0.10 0.03 -0.38 -0.34 -0.12 -0.07 -0.12 -0.04 12 8 -0.13 -0.08 0.04 -0.02 -0.01 0.00 -0.16 -0.03 -0.02 13 6 0.35 0.17 -0.08 0.01 0.00 -0.00 0.02 0.02 -0.02 14 6 -0.03 -0.06 0.07 0.00 0.00 0.00 0.02 0.02 -0.01 15 6 -0.06 0.07 -0.10 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 16 1 -0.22 -0.27 0.23 -0.00 -0.00 0.00 0.00 0.01 -0.00 17 1 0.25 0.15 0.04 -0.00 -0.00 0.01 -0.04 -0.03 0.02 18 1 0.31 0.09 -0.08 0.00 0.00 -0.00 -0.03 -0.01 0.01 19 1 -0.38 -0.18 0.02 -0.00 0.00 -0.01 0.03 0.03 -0.03 20 1 -0.36 -0.17 0.07 0.00 -0.00 0.00 0.02 0.01 -0.01 21 8 -0.05 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 22 1 0.16 -0.06 -0.01 -0.22 0.09 -0.03 -0.59 0.27 -0.08 23 8 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.00 24 1 0.03 0.07 0.01 -0.03 -0.06 -0.01 -0.11 -0.25 -0.04 25 1 0.02 -0.02 0.02 -0.02 0.01 -0.01 -0.07 0.04 -0.07 26 1 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.09 0.03 0.05 43 44 45 A A A Frequencies -- 1277.5211 1286.4250 1317.1757 Red. masses -- 4.2801 1.1719 2.1235 Frc consts -- 4.1156 1.1426 2.1706 IR Inten -- 224.1028 0.1800 20.6896 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 2 6 -0.09 0.30 0.02 -0.00 0.00 0.00 -0.02 0.09 0.01 3 6 0.23 -0.19 0.01 0.00 -0.00 -0.00 -0.11 -0.17 -0.04 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.02 0.01 5 6 -0.22 -0.09 -0.05 -0.00 0.00 -0.00 -0.01 0.18 0.02 6 6 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 7 6 0.02 0.14 0.02 0.00 0.00 0.00 0.09 -0.03 0.01 8 6 0.01 -0.07 -0.01 0.00 0.00 0.00 0.01 0.03 0.01 9 1 -0.01 0.10 0.01 0.00 -0.00 -0.00 -0.04 0.32 0.04 10 1 0.07 0.13 0.03 0.00 0.00 0.00 -0.54 0.21 -0.06 11 1 0.21 0.23 0.08 0.00 0.00 0.00 -0.19 -0.20 -0.07 12 8 0.07 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.00 13 6 0.04 0.01 0.00 -0.02 0.04 0.04 -0.00 -0.00 0.00 14 6 0.01 -0.00 0.00 -0.01 0.03 0.03 -0.00 -0.00 0.00 15 6 -0.01 0.01 -0.01 0.02 -0.07 -0.07 0.00 0.00 0.00 16 1 -0.03 -0.04 0.02 -0.04 0.12 0.12 0.00 0.00 -0.00 17 1 0.04 0.02 -0.00 -0.12 -0.14 0.20 0.00 0.00 -0.00 18 1 0.03 -0.01 -0.00 0.09 0.23 -0.12 -0.00 0.00 0.00 19 1 -0.13 -0.05 0.01 0.58 0.25 -0.09 0.01 0.00 0.00 20 1 -0.09 -0.03 0.00 -0.56 -0.28 0.06 0.02 0.00 0.00 21 8 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.01 22 1 -0.41 0.15 -0.03 -0.00 -0.00 -0.00 0.52 -0.21 0.05 23 8 -0.03 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 0.00 24 1 -0.22 -0.44 -0.08 -0.00 -0.00 -0.00 -0.11 -0.15 -0.03 25 1 -0.14 -0.00 -0.17 -0.00 -0.00 -0.00 -0.02 -0.08 -0.06 26 1 -0.19 -0.04 0.11 -0.00 -0.00 0.00 -0.04 -0.09 0.03 46 47 48 A A A Frequencies -- 1347.4081 1381.7737 1388.8748 Red. masses -- 2.5444 1.7518 1.3251 Frc consts -- 2.7217 1.9706 1.5059 IR Inten -- 7.4544 45.8640 45.8700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.05 -0.14 -0.03 2 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.05 0.01 3 6 -0.07 -0.04 -0.02 -0.01 0.00 -0.00 0.01 -0.02 0.00 4 6 0.16 -0.07 0.02 0.01 -0.01 0.00 -0.00 -0.01 -0.00 5 6 -0.03 0.09 0.00 0.01 0.01 0.00 -0.02 0.01 -0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.11 -0.05 0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 8 6 -0.05 0.19 0.02 -0.00 0.01 0.00 -0.00 -0.02 -0.00 9 1 0.06 -0.49 -0.06 0.00 -0.02 -0.00 -0.01 0.05 0.01 10 1 0.20 -0.08 0.02 -0.03 -0.00 -0.01 -0.08 0.04 -0.01 11 1 0.33 0.29 0.10 -0.03 -0.03 -0.01 -0.05 -0.04 -0.01 12 8 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.10 -0.05 0.02 0.01 0.01 -0.00 14 6 -0.01 -0.01 0.00 0.21 0.07 -0.00 -0.02 -0.01 0.00 15 6 0.00 0.00 0.00 -0.05 0.01 -0.03 0.01 -0.00 0.00 16 1 0.01 0.01 -0.01 -0.12 -0.14 0.11 0.01 0.02 -0.01 17 1 -0.00 0.00 -0.01 0.06 0.02 0.18 -0.00 -0.00 -0.02 18 1 -0.01 0.01 0.00 0.11 -0.15 0.01 -0.01 0.02 -0.00 19 1 0.03 0.01 -0.00 -0.58 -0.21 0.03 0.06 0.02 -0.00 20 1 0.06 0.02 -0.00 -0.59 -0.23 0.03 0.06 0.02 -0.00 21 8 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 22 1 -0.55 0.21 -0.06 -0.03 0.01 -0.00 0.04 -0.02 0.00 23 8 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 24 1 0.05 0.06 0.02 0.05 0.06 0.02 0.32 0.34 0.10 25 1 0.00 0.04 0.02 0.01 0.07 0.05 0.07 0.50 0.32 26 1 0.00 0.05 -0.01 0.02 0.08 -0.03 0.14 0.56 -0.16 49 50 51 A A A Frequencies -- 1424.0705 1459.8406 1461.7309 Red. masses -- 1.2296 3.0403 1.1054 Frc consts -- 1.4692 3.8175 1.3915 IR Inten -- 4.8012 20.4983 19.5029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.23 0.08 0.05 -0.03 -0.01 -0.01 4 6 0.00 -0.00 -0.00 -0.05 -0.13 -0.03 0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.14 0.19 0.00 0.02 -0.02 0.00 6 6 0.00 0.00 0.00 0.13 0.02 0.02 -0.02 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.02 -0.09 -0.02 0.00 0.01 0.00 8 6 -0.00 0.00 -0.00 -0.09 0.07 -0.00 0.01 -0.01 0.00 9 1 -0.00 -0.00 -0.00 0.00 -0.53 -0.08 0.00 0.06 0.01 10 1 -0.00 -0.00 -0.00 -0.11 -0.08 -0.03 0.02 0.01 0.00 11 1 -0.00 -0.00 -0.00 -0.39 -0.43 -0.13 0.05 0.05 0.02 12 8 -0.00 -0.00 -0.00 0.02 -0.03 0.01 -0.01 0.00 -0.00 13 6 -0.01 0.00 -0.01 0.02 -0.00 0.01 0.01 -0.00 0.00 14 6 0.02 0.01 -0.00 -0.01 0.01 -0.02 -0.01 0.05 -0.06 15 6 -0.09 -0.09 0.06 -0.00 -0.00 0.00 -0.01 -0.01 0.00 16 1 0.15 0.42 -0.40 -0.01 -0.01 0.01 -0.01 -0.01 0.01 17 1 0.48 0.15 -0.24 0.00 0.01 -0.05 0.01 0.01 -0.09 18 1 0.41 0.38 -0.02 -0.01 0.05 -0.01 -0.01 0.09 -0.02 19 1 -0.05 -0.01 -0.05 0.02 -0.00 0.22 0.03 -0.02 0.69 20 1 -0.06 0.03 -0.01 0.09 -0.21 0.03 0.23 -0.65 0.10 21 8 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 22 1 -0.00 0.00 -0.00 -0.06 -0.16 -0.03 0.01 0.02 0.00 23 8 -0.00 0.00 -0.00 -0.04 0.00 -0.01 0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.05 -0.06 -0.03 -0.00 -0.00 0.00 25 1 0.00 -0.00 -0.00 0.02 -0.03 -0.01 0.01 0.00 0.01 26 1 0.00 -0.00 0.00 0.03 -0.04 0.00 0.01 0.00 -0.01 52 53 54 A A A Frequencies -- 1471.3577 1480.1785 1495.2112 Red. masses -- 1.0572 1.0468 1.0364 Frc consts -- 1.3485 1.3513 1.3652 IR Inten -- 15.0882 11.2767 8.1774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.00 0.01 0.01 -0.05 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 -0.00 0.00 0.00 -0.01 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 0.02 0.01 -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 0.00 -0.01 -0.01 15 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.03 16 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.50 0.47 17 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.48 0.12 0.10 18 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.49 -0.06 -0.03 19 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.03 0.02 20 1 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.02 21 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.02 0.02 -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 -0.29 -0.32 -0.12 -0.13 -0.10 0.70 0.00 0.00 0.00 25 1 0.44 -0.07 0.43 0.27 -0.42 0.08 -0.00 0.00 -0.00 26 1 0.58 -0.03 -0.28 -0.24 0.39 0.05 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1503.1701 1518.3912 1624.3248 Red. masses -- 1.0539 2.3897 5.8531 Frc consts -- 1.4031 3.2461 9.0988 IR Inten -- 12.6022 17.6467 55.0160 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 0.03 -0.04 -0.00 -0.06 0.01 -0.01 3 6 0.00 -0.00 0.00 -0.02 0.15 0.02 -0.21 -0.17 -0.06 4 6 -0.00 0.00 -0.00 0.10 -0.04 0.01 0.21 0.04 0.04 5 6 0.00 0.00 0.00 -0.08 -0.09 -0.03 -0.16 -0.22 -0.06 6 6 0.00 -0.00 -0.00 -0.04 0.10 0.01 0.27 0.26 0.08 7 6 -0.00 0.00 -0.00 0.20 -0.06 0.03 -0.15 -0.10 -0.04 8 6 0.00 0.00 0.00 -0.08 -0.10 -0.03 0.05 0.20 0.04 9 1 0.00 -0.01 -0.00 -0.17 0.35 0.02 0.13 -0.24 -0.01 10 1 0.02 -0.01 0.00 -0.60 0.25 -0.06 0.02 -0.19 -0.02 11 1 0.01 0.00 0.00 -0.23 -0.04 -0.04 -0.43 -0.33 -0.12 12 8 -0.00 -0.00 0.00 0.02 0.01 0.00 0.00 0.01 0.00 13 6 0.01 0.01 -0.00 0.01 0.00 -0.00 0.04 0.01 0.01 14 6 -0.04 0.00 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 15 6 -0.03 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.10 0.26 -0.25 0.01 0.02 -0.01 0.00 0.01 -0.01 17 1 0.12 -0.02 0.63 0.01 -0.00 0.03 0.00 -0.00 0.01 18 1 0.30 -0.56 0.11 0.01 -0.03 0.01 0.01 -0.01 0.00 19 1 0.07 0.04 0.07 0.01 0.01 0.01 0.01 0.01 0.00 20 1 0.10 -0.04 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 21 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 22 1 0.01 -0.01 0.00 -0.44 0.17 -0.05 -0.28 0.24 -0.01 23 8 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.06 0.00 0.01 24 1 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.02 -0.02 -0.01 25 1 -0.00 0.00 -0.00 0.02 -0.04 0.00 0.03 0.00 0.04 26 1 -0.00 0.00 0.00 0.02 -0.04 -0.00 0.05 0.01 -0.03 58 59 60 A A A Frequencies -- 1636.9024 1742.1447 1807.2493 Red. masses -- 5.8684 10.6624 11.9070 Frc consts -- 9.2644 19.0666 22.9134 IR Inten -- 4.7597 214.1333 186.3607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.04 -0.02 -0.01 -0.00 0.00 0.00 2 6 -0.06 0.01 -0.01 0.70 0.16 0.12 0.01 -0.00 0.00 3 6 0.15 -0.14 0.01 -0.07 -0.09 -0.02 0.00 0.00 -0.00 4 6 -0.27 0.17 -0.02 -0.02 0.05 0.00 -0.02 0.01 -0.00 5 6 0.14 -0.24 -0.01 0.01 -0.06 -0.01 0.05 -0.02 0.02 6 6 -0.10 0.11 -0.00 0.02 0.03 0.01 -0.03 -0.01 -0.01 7 6 0.25 -0.18 0.02 -0.01 -0.03 -0.01 0.02 -0.01 0.00 8 6 -0.14 0.28 0.02 0.02 0.08 0.02 -0.01 0.01 0.00 9 1 -0.04 -0.40 -0.07 0.07 -0.10 -0.00 -0.01 -0.00 0.00 10 1 -0.38 0.05 -0.06 0.03 -0.05 -0.00 -0.02 0.01 -0.00 11 1 -0.11 0.12 -0.00 -0.04 -0.01 -0.01 0.03 0.05 0.02 12 8 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.04 0.01 -0.03 13 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.35 -0.41 0.57 14 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.05 0.02 -0.04 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.09 -0.08 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.00 0.02 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.00 0.02 19 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.12 -0.02 -0.14 20 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.17 0.09 -0.04 21 8 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.18 0.29 -0.38 22 1 0.44 -0.11 0.07 0.08 0.02 0.02 -0.00 -0.01 0.03 23 8 0.03 0.01 0.00 -0.46 -0.09 -0.08 -0.00 0.00 -0.00 24 1 -0.02 -0.03 -0.01 0.18 0.23 0.06 0.01 0.01 -0.00 25 1 0.00 0.02 0.01 -0.13 -0.10 -0.14 -0.01 0.00 -0.01 26 1 0.00 0.03 -0.00 -0.16 -0.11 0.07 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 3032.9197 3035.6733 3043.5582 Red. masses -- 1.0376 1.0610 1.0353 Frc consts -- 5.6234 5.7609 5.6502 IR Inten -- 2.4390 10.7367 24.4934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -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 -0.02 0.04 -0.05 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.04 -0.03 0.02 16 1 0.00 -0.00 0.00 -0.05 0.01 -0.02 0.58 -0.05 0.25 17 1 -0.00 0.00 0.00 -0.02 0.05 0.01 -0.18 0.52 0.06 18 1 0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.02 -0.11 -0.52 19 1 -0.00 0.00 0.00 0.24 -0.67 -0.08 -0.00 0.01 0.00 20 1 0.00 -0.00 -0.00 -0.03 0.14 0.68 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 -0.01 -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 -0.30 0.23 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.43 0.16 -0.43 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.28 0.05 0.61 0.00 0.00 0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 3060.2692 3088.2285 3106.1131 Red. masses -- 1.1001 1.0990 1.1020 Frc consts -- 6.0702 6.1755 6.2641 IR Inten -- 2.4283 5.5502 20.2781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.01 -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 -0.06 -0.06 0.00 -0.00 -0.00 -0.00 0.01 -0.00 15 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.07 0.04 -0.05 16 1 0.01 0.00 0.01 -0.00 0.00 -0.00 0.70 -0.05 0.29 17 1 0.05 -0.14 -0.01 0.00 -0.00 -0.00 0.16 -0.50 -0.07 18 1 0.00 -0.03 -0.15 0.00 -0.00 -0.00 -0.03 0.08 0.34 19 1 -0.23 0.64 0.05 -0.00 0.00 0.00 0.03 -0.09 -0.01 20 1 -0.02 0.12 0.69 0.00 0.00 0.00 -0.00 0.01 0.04 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 0.04 -0.02 -0.02 0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 -0.51 -0.19 0.48 -0.00 -0.00 0.00 26 1 -0.00 0.00 0.00 0.30 0.06 0.61 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3112.3893 3140.8369 3175.2870 Red. masses -- 1.1026 1.1012 1.0879 Frc consts -- 6.2929 6.4004 6.4626 IR Inten -- 19.1650 10.9817 6.6424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.08 0.04 -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 0.03 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.07 -0.01 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.00 9 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.22 -0.03 -0.04 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.29 0.81 0.17 11 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.27 -0.32 -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 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.01 -0.06 -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.20 0.58 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.03 0.14 0.73 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.13 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 -0.01 0.03 0.16 -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 -0.01 -0.00 0.00 0.01 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 0.72 -0.58 0.05 -0.00 0.00 -0.00 25 1 -0.00 -0.00 0.00 0.18 0.08 -0.20 -0.00 -0.00 0.00 26 1 0.00 0.00 0.00 0.09 0.02 0.22 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3193.1403 3203.6534 3220.6562 Red. masses -- 1.0929 1.0933 1.0905 Frc consts -- 6.5655 6.6113 6.6647 IR Inten -- 2.8206 4.4519 1.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.08 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.05 -0.06 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 6 0.02 0.00 0.00 -0.08 -0.01 -0.02 0.00 0.00 0.00 9 1 -0.26 -0.04 -0.05 0.91 0.13 0.17 -0.01 -0.00 -0.00 10 1 0.12 0.33 0.07 0.10 0.29 0.06 -0.01 -0.02 -0.00 11 1 -0.58 0.68 0.00 -0.10 0.12 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 0.00 -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 0.00 0.00 0.00 0.00 0.01 0.00 0.34 0.91 0.19 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 0.00 -0.00 0.00 0.01 -0.00 0.00 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 26 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 -- 1374.363102 4997.424045 6112.912835 X 0.999986 0.005226 0.000719 Y -0.005235 0.999895 0.013503 Z -0.000648 -0.013507 0.999909 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06302 0.01733 0.01417 Rotational constants (GHZ): 1.31315 0.36113 0.29523 Zero-point vibrational energy 542851.2 (Joules/Mol) 129.74455 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.92 60.78 65.10 90.04 112.59 (Kelvin) 221.58 228.56 268.96 298.10 336.72 395.51 475.37 525.96 551.51 625.23 697.16 725.05 824.79 844.73 876.48 904.29 986.60 1006.45 1038.71 1166.76 1172.17 1249.82 1302.55 1315.32 1359.05 1380.57 1438.76 1459.22 1470.31 1508.60 1570.75 1576.83 1593.04 1600.39 1656.90 1701.77 1727.77 1838.07 1850.88 1895.12 1938.62 1988.06 1998.28 2048.92 2100.39 2103.10 2116.96 2129.65 2151.28 2162.73 2184.63 2337.04 2355.14 2506.56 2600.23 4363.69 4367.66 4379.00 4403.04 4443.27 4469.00 4478.03 4518.96 4568.53 4594.22 4609.34 4633.81 Zero-point correction= 0.206761 (Hartree/Particle) Thermal correction to Energy= 0.220694 Thermal correction to Enthalpy= 0.221638 Thermal correction to Gibbs Free Energy= 0.163787 Sum of electronic and zero-point Energies= -652.080927 Sum of electronic and thermal Energies= -652.066994 Sum of electronic and thermal Enthalpies= -652.066049 Sum of electronic and thermal Free Energies= -652.123901 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 138.488 50.465 121.758 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.664 Rotational 0.889 2.981 32.107 Vibrational 136.710 44.503 47.988 Vibration 1 0.593 1.985 6.250 Vibration 2 0.595 1.980 5.151 Vibration 3 0.595 1.979 5.015 Vibration 4 0.597 1.972 4.374 Vibration 5 0.600 1.964 3.934 Vibration 6 0.620 1.898 2.622 Vibration 7 0.621 1.893 2.563 Vibration 8 0.632 1.858 2.258 Vibration 9 0.641 1.830 2.068 Vibration 10 0.654 1.789 1.848 Vibration 11 0.677 1.720 1.565 Vibration 12 0.713 1.615 1.258 Vibration 13 0.739 1.543 1.098 Vibration 14 0.753 1.506 1.026 Vibration 15 0.795 1.395 0.844 Vibration 16 0.841 1.284 0.698 Vibration 17 0.859 1.241 0.648 Vibration 18 0.930 1.089 0.498 Vibration 19 0.944 1.059 0.472 Vibration 20 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.460555D-75 -75.336719 -173.469206 Total V=0 0.584390D+20 19.766703 45.514516 Vib (Bot) 0.189765D-89 -89.721785 -206.592045 Vib (Bot) 1 0.853437D+01 0.931171 2.144101 Vib (Bot) 2 0.489690D+01 0.689922 1.588603 Vib (Bot) 3 0.457083D+01 0.659995 1.519694 Vib (Bot) 4 0.329868D+01 0.518340 1.193521 Vib (Bot) 5 0.263250D+01 0.420369 0.967934 Vib (Bot) 6 0.131509D+01 0.118956 0.273906 Vib (Bot) 7 0.127307D+01 0.104852 0.241430 Vib (Bot) 8 0.107180D+01 0.030115 0.069343 Vib (Bot) 9 0.959708D+00 -0.017861 -0.041126 Vib (Bot) 10 0.840091D+00 -0.075674 -0.174245 Vib (Bot) 11 0.701274D+00 -0.154113 -0.354857 Vib (Bot) 12 0.565379D+00 -0.247660 -0.570259 Vib (Bot) 13 0.499528D+00 -0.301440 -0.694091 Vib (Bot) 14 0.470592D+00 -0.327355 -0.753763 Vib (Bot) 15 0.399526D+00 -0.398455 -0.917477 Vib (Bot) 16 0.343805D+00 -0.463687 -1.067679 Vib (Bot) 17 0.324998D+00 -0.488120 -1.123937 Vib (Bot) 18 0.267610D+00 -0.572498 -1.318226 Vib (Bot) 19 0.257689D+00 -0.588904 -1.356002 Vib (Bot) 20 0.242797D+00 -0.614758 -1.415532 Vib (V=0) 0.240789D+06 5.381637 12.391677 Vib (V=0) 1 0.904900D+01 0.956601 2.202655 Vib (V=0) 2 0.542236D+01 0.734189 1.690532 Vib (V=0) 3 0.509809D+01 0.707408 1.628867 Vib (V=0) 4 0.383635D+01 0.583919 1.344523 Vib (V=0) 5 0.317956D+01 0.502368 1.156744 Vib (V=0) 6 0.190693D+01 0.280336 0.645497 Vib (V=0) 7 0.186774D+01 0.271316 0.624727 Vib (V=0) 8 0.168269D+01 0.226005 0.520395 Vib (V=0) 9 0.158215D+01 0.199247 0.458782 Vib (V=0) 10 0.147763D+01 0.169565 0.390437 Vib (V=0) 11 0.136127D+01 0.133944 0.308418 Vib (V=0) 12 0.125475D+01 0.098559 0.226939 Vib (V=0) 13 0.120677D+01 0.081626 0.187950 Vib (V=0) 14 0.118663D+01 0.074314 0.171115 Vib (V=0) 15 0.114002D+01 0.056911 0.131043 Vib (V=0) 16 0.110680D+01 0.044068 0.101470 Vib (V=0) 17 0.109634D+01 0.039946 0.091979 Vib (V=0) 18 0.106711D+01 0.028210 0.064955 Vib (V=0) 19 0.106250D+01 0.026328 0.060622 Vib (V=0) 20 0.105583D+01 0.023595 0.054330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104634D+09 8.019673 18.465978 Rotational 0.231950D+07 6.365394 14.656860 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001916 -0.000005250 0.000002040 2 6 0.000001878 0.000002453 -0.000000500 3 6 0.000007864 0.000000752 -0.000009947 4 6 -0.000016748 -0.000002603 0.000004449 5 6 0.000009539 0.000000571 0.000006994 6 6 0.000010504 0.000001115 -0.000015999 7 6 -0.000012322 -0.000000600 0.000001464 8 6 0.000000138 -0.000000420 0.000005433 9 1 0.000002654 0.000000202 0.000001440 10 1 0.000001801 0.000000984 -0.000000119 11 1 -0.000002157 -0.000000320 0.000004723 12 8 0.000001410 0.000006269 -0.000001104 13 6 -0.000002833 -0.000006072 0.000005759 14 6 0.000002359 0.000000096 0.000001449 15 6 -0.000001922 0.000000177 0.000000095 16 1 -0.000000318 0.000000169 0.000000300 17 1 -0.000000164 0.000000425 -0.000000119 18 1 -0.000000023 0.000000790 -0.000000291 19 1 -0.000000798 -0.000000645 0.000000025 20 1 -0.000001154 0.000000219 -0.000000779 21 8 0.000001268 0.000003381 -0.000004210 22 1 0.000000230 -0.000000654 -0.000001301 23 8 -0.000003797 -0.000001471 -0.000001552 24 1 -0.000000685 -0.000001523 0.000001064 25 1 0.000001461 0.000000805 0.000001769 26 1 -0.000000103 0.000001149 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016748 RMS 0.000004306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009325 RMS 0.000002608 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 --- 0.00064 0.00134 0.00183 0.00233 0.00413 Eigenvalues --- 0.01435 0.01517 0.01731 0.01772 0.02106 Eigenvalues --- 0.02383 0.02517 0.02583 0.02740 0.02894 Eigenvalues --- 0.03471 0.03489 0.04105 0.04441 0.04513 Eigenvalues --- 0.05082 0.05493 0.05557 0.07726 0.10763 Eigenvalues --- 0.10971 0.11404 0.11545 0.12038 0.12341 Eigenvalues --- 0.12381 0.13020 0.13131 0.14491 0.16243 Eigenvalues --- 0.16825 0.18324 0.19091 0.19169 0.19657 Eigenvalues --- 0.21052 0.21249 0.21751 0.23180 0.24473 Eigenvalues --- 0.25605 0.29094 0.29761 0.31682 0.32477 Eigenvalues --- 0.32661 0.33240 0.33376 0.33530 0.33605 Eigenvalues --- 0.33614 0.34258 0.34582 0.34894 0.35212 Eigenvalues --- 0.35645 0.36075 0.36559 0.37160 0.40590 Eigenvalues --- 0.41549 0.44967 0.45940 0.46525 0.50967 Eigenvalues --- 0.81197 0.87661 Angle between quadratic step and forces= 82.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084136 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86262 -0.00000 0.00000 -0.00001 -0.00001 2.86261 R2 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R3 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R4 2.06610 -0.00000 0.00000 -0.00001 -0.00001 2.06609 R5 2.83698 -0.00000 0.00000 -0.00000 -0.00000 2.83697 R6 2.29623 0.00000 0.00000 0.00000 0.00000 2.29623 R7 2.63902 -0.00001 0.00000 -0.00003 -0.00003 2.63899 R8 2.64334 0.00000 0.00000 0.00002 0.00002 2.64336 R9 2.62127 0.00001 0.00000 0.00003 0.00003 2.62130 R10 2.04043 0.00000 0.00000 0.00001 0.00001 2.04044 R11 2.61918 -0.00001 0.00000 -0.00003 -0.00003 2.61915 R12 2.63887 -0.00000 0.00000 -0.00001 -0.00001 2.63886 R13 2.63171 0.00001 0.00000 0.00003 0.00003 2.63174 R14 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 R15 2.61873 -0.00000 0.00000 -0.00002 -0.00002 2.61871 R16 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R17 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R18 2.59365 -0.00000 0.00000 -0.00003 -0.00003 2.59363 R19 2.85339 -0.00000 0.00000 0.00000 0.00000 2.85339 R20 2.26595 0.00000 0.00000 0.00000 0.00000 2.26595 R21 2.88016 -0.00000 0.00000 -0.00000 -0.00000 2.88016 R22 2.06801 -0.00000 0.00000 -0.00002 -0.00002 2.06798 R23 2.06788 0.00000 0.00000 0.00002 0.00002 2.06790 R24 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R25 2.06109 -0.00000 0.00000 -0.00001 -0.00001 2.06108 R26 2.06075 0.00000 0.00000 0.00001 0.00001 2.06076 A1 1.89726 -0.00000 0.00000 -0.00001 -0.00001 1.89725 A2 1.93679 -0.00000 0.00000 -0.00005 -0.00005 1.93674 A3 1.93460 0.00000 0.00000 0.00005 0.00005 1.93466 A4 1.91251 0.00000 0.00000 0.00001 0.00001 1.91252 A5 1.90750 -0.00000 0.00000 0.00001 0.00001 1.90751 A6 1.87497 -0.00000 0.00000 -0.00000 -0.00000 1.87497 A7 2.07632 -0.00001 0.00000 -0.00001 -0.00001 2.07630 A8 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A9 2.10144 0.00001 0.00000 0.00002 0.00002 2.10146 A10 2.12763 -0.00000 0.00000 -0.00001 -0.00001 2.12762 A11 2.06899 0.00000 0.00000 0.00001 0.00001 2.06900 A12 2.08657 0.00000 0.00000 -0.00000 -0.00000 2.08657 A13 2.08519 0.00000 0.00000 0.00002 0.00002 2.08521 A14 2.11535 -0.00000 0.00000 -0.00000 -0.00000 2.11535 A15 2.08261 -0.00000 0.00000 -0.00002 -0.00002 2.08260 A16 2.11512 -0.00000 0.00000 -0.00001 -0.00001 2.11510 A17 2.12393 0.00000 0.00000 -0.00000 -0.00000 2.12392 A18 2.04206 -0.00000 0.00000 0.00002 0.00002 2.04208 A19 2.08190 -0.00000 0.00000 -0.00001 -0.00001 2.08189 A20 2.08282 0.00001 0.00000 0.00006 0.00006 2.08288 A21 2.11845 -0.00000 0.00000 -0.00005 -0.00005 2.11840 A22 2.09890 0.00000 0.00000 0.00002 0.00002 2.09892 A23 2.08728 -0.00000 0.00000 -0.00003 -0.00003 2.08725 A24 2.09700 0.00000 0.00000 0.00001 0.00001 2.09701 A25 2.09867 -0.00000 0.00000 -0.00001 -0.00001 2.09866 A26 2.06712 0.00000 0.00000 0.00003 0.00003 2.06715 A27 2.11739 -0.00000 0.00000 -0.00001 -0.00001 2.11738 A28 2.09199 0.00001 0.00000 0.00003 0.00003 2.09202 A29 1.91633 -0.00000 0.00000 -0.00001 -0.00001 1.91633 A30 2.16132 0.00001 0.00000 0.00002 0.00002 2.16134 A31 2.20553 -0.00000 0.00000 -0.00001 -0.00001 2.20552 A32 1.97701 -0.00000 0.00000 -0.00001 -0.00001 1.97700 A33 1.87295 0.00000 0.00000 0.00010 0.00010 1.87305 A34 1.87471 -0.00000 0.00000 -0.00010 -0.00010 1.87461 A35 1.94506 0.00000 0.00000 0.00007 0.00007 1.94514 A36 1.94756 0.00000 0.00000 -0.00006 -0.00006 1.94749 A37 1.83918 -0.00000 0.00000 0.00000 0.00000 1.83918 A38 1.92270 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A39 1.94116 0.00000 0.00000 -0.00000 -0.00000 1.94116 A40 1.94033 0.00000 0.00000 0.00001 0.00001 1.94033 A41 1.89044 0.00000 0.00000 0.00002 0.00002 1.89046 A42 1.89120 -0.00000 0.00000 -0.00002 -0.00002 1.89118 A43 1.87622 -0.00000 0.00000 -0.00000 -0.00000 1.87622 D1 -3.11751 0.00000 0.00000 -0.00008 -0.00008 -3.11759 D2 0.02105 0.00000 0.00000 -0.00011 -0.00011 0.02093 D3 -1.01310 -0.00000 0.00000 -0.00011 -0.00011 -1.01321 D4 2.12546 -0.00000 0.00000 -0.00014 -0.00014 2.12531 D5 1.06880 -0.00000 0.00000 -0.00012 -0.00012 1.06869 D6 -2.07583 -0.00000 0.00000 -0.00015 -0.00015 -2.07597 D7 -0.03815 -0.00000 0.00000 -0.00026 -0.00026 -0.03841 D8 3.10226 -0.00000 0.00000 -0.00025 -0.00025 3.10201 D9 3.10647 -0.00000 0.00000 -0.00023 -0.00023 3.10624 D10 -0.03631 -0.00000 0.00000 -0.00022 -0.00022 -0.03652 D11 3.13359 0.00000 0.00000 0.00003 0.00003 3.13362 D12 0.00062 -0.00000 0.00000 0.00001 0.00001 0.00063 D13 -0.00681 0.00000 0.00000 0.00002 0.00002 -0.00679 D14 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D15 -3.13841 -0.00000 0.00000 -0.00001 -0.00001 -3.13842 D16 0.00347 -0.00000 0.00000 -0.00001 -0.00001 0.00345 D17 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D18 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D19 0.00636 0.00000 0.00000 -0.00001 -0.00001 0.00634 D20 3.07665 -0.00000 0.00000 -0.00005 -0.00005 3.07660 D21 3.13949 0.00000 0.00000 0.00001 0.00001 3.13950 D22 -0.07340 -0.00000 0.00000 -0.00003 -0.00003 -0.07343 D23 -0.00101 -0.00000 0.00000 -0.00001 -0.00001 -0.00102 D24 3.13531 -0.00000 0.00000 -0.00001 -0.00001 3.13530 D25 -3.07452 0.00000 0.00000 0.00002 0.00002 -3.07449 D26 0.06180 0.00000 0.00000 0.00002 0.00002 0.06182 D27 1.00847 0.00000 0.00000 0.00002 0.00002 1.00849 D28 -2.20157 0.00000 0.00000 -0.00001 -0.00001 -2.20159 D29 -0.00387 0.00000 0.00000 0.00002 0.00002 -0.00384 D30 3.13964 0.00000 0.00000 0.00002 0.00002 3.13966 D31 -3.14007 0.00000 0.00000 0.00002 0.00002 -3.14005 D32 0.00343 0.00000 0.00000 0.00002 0.00002 0.00345 D33 0.00334 -0.00000 0.00000 -0.00002 -0.00002 0.00332 D34 -3.13854 -0.00000 0.00000 -0.00002 -0.00002 -3.13856 D35 -3.14017 -0.00000 0.00000 -0.00002 -0.00002 -3.14019 D36 0.00113 -0.00000 0.00000 -0.00001 -0.00001 0.00112 D37 3.12658 0.00000 0.00000 0.00038 0.00038 3.12696 D38 -0.01188 0.00000 0.00000 0.00028 0.00028 -0.01159 D39 3.12502 0.00000 0.00000 0.00138 0.00138 3.12640 D40 -1.00389 0.00000 0.00000 0.00154 0.00154 -1.00235 D41 0.96629 0.00000 0.00000 0.00154 0.00154 0.96783 D42 -0.01981 0.00000 0.00000 0.00149 0.00149 -0.01832 D43 2.13447 0.00000 0.00000 0.00164 0.00164 2.13611 D44 -2.17854 0.00000 0.00000 0.00165 0.00165 -2.17689 D45 3.13600 0.00000 0.00000 0.00029 0.00029 3.13629 D46 -1.05087 0.00000 0.00000 0.00032 0.00032 -1.05056 D47 1.03927 0.00000 0.00000 0.00032 0.00032 1.03959 D48 1.02189 0.00000 0.00000 0.00012 0.00012 1.02200 D49 3.11820 0.00000 0.00000 0.00014 0.00014 3.11833 D50 -1.07484 0.00000 0.00000 0.00014 0.00014 -1.07471 D51 -1.02892 -0.00000 0.00000 0.00011 0.00011 -1.02881 D52 1.06739 -0.00000 0.00000 0.00013 0.00013 1.06752 D53 -3.12565 -0.00000 0.00000 0.00013 0.00013 -3.12552 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003980 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-7.488796D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5013 -DE/DX = 0.0 ! ! R6 R(2,23) 1.2151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3965 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3871 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0798 -DE/DX = 0.0 ! ! R11 R(5,6) 1.386 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3964 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0827 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3858 -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) 1.3725 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5099 -DE/DX = 0.0 ! ! R20 R(13,21) 1.1991 -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) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,24) 108.7044 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.967 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.8477 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.5792 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.2922 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.4277 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9634 -DE/DX = 0.0 ! ! A8 A(1,2,23) 120.6317 -DE/DX = 0.0 ! ! A9 A(3,2,23) 120.4047 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9035 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5448 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.5517 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.4735 -DE/DX = 0.0 ! ! A14 A(3,4,22) 121.2008 -DE/DX = 0.0 ! ! A15 A(5,4,22) 119.3239 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.1865 -DE/DX = 0.0 ! ! A17 A(4,5,12) 121.6918 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.0026 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.2835 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.3402 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.3756 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.2591 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.5909 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.1499 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2443 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.4389 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.3168 -DE/DX = 0.0 ! ! A28 A(5,12,13) 119.8639 -DE/DX = 0.0 ! ! A29 A(12,13,14) 109.7975 -DE/DX = 0.0 ! ! A30 A(12,13,21) 123.8355 -DE/DX = 0.0 ! ! A31 A(14,13,21) 126.3668 -DE/DX = 0.0 ! ! A32 A(13,14,15) 113.2737 -DE/DX = 0.0 ! ! A33 A(13,14,19) 107.3179 -DE/DX = 0.0 ! ! A34 A(13,14,20) 107.4073 -DE/DX = 0.0 ! ! A35 A(15,14,19) 111.4481 -DE/DX = 0.0 ! ! A36 A(15,14,20) 111.5831 -DE/DX = 0.0 ! ! A37 A(19,14,20) 105.3771 -DE/DX = 0.0 ! ! A38 A(14,15,16) 110.1622 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.2203 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.173 -DE/DX = 0.0 ! ! A41 A(16,15,17) 108.3152 -DE/DX = 0.0 ! ! A42 A(16,15,18) 108.3569 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.4996 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) -178.6248 -DE/DX = 0.0 ! ! D2 D(24,1,2,23) 1.1995 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -58.0528 -DE/DX = 0.0 ! ! D4 D(25,1,2,23) 121.7715 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 61.2312 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -118.9446 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.2007 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 177.732 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) 177.9746 -DE/DX = 0.0 ! ! D10 D(23,2,3,8) -2.0927 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.543 -DE/DX = 0.0 ! ! D12 D(2,3,4,22) 0.0359 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.3891 -DE/DX = 0.0 ! ! D14 D(8,3,4,22) -179.8961 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.8182 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.1979 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.1161 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -179.8678 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.3635 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 176.2763 -DE/DX = 0.0 ! ! D21 D(22,4,5,6) 179.8799 -DE/DX = 0.0 ! ! D22 D(22,4,5,12) -4.2073 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0585 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.6393 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -176.1556 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 3.5423 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) 57.7824 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) -126.1416 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.2201 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.8893 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) -179.9116 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.1978 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.1905 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -179.8261 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) -179.9196 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0639 -DE/DX = 0.0 ! ! D37 D(5,12,13,14) 179.1616 -DE/DX = 0.0 ! ! D38 D(5,12,13,21) -0.6643 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.1296 -DE/DX = 0.0 ! ! D40 D(12,13,14,19) -57.4303 -DE/DX = 0.0 ! ! D41 D(12,13,14,20) 55.4528 -DE/DX = 0.0 ! ! D42 D(21,13,14,15) -1.0499 -DE/DX = 0.0 ! ! D43 D(21,13,14,19) 122.3902 -DE/DX = 0.0 ! ! D44 D(21,13,14,20) -124.7267 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 179.6964 -DE/DX = 0.0 ! ! D46 D(13,14,15,17) -60.1926 -DE/DX = 0.0 ! ! D47 D(13,14,15,18) 59.5639 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 58.5564 -DE/DX = 0.0 ! ! D49 D(19,14,15,17) 178.6674 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -61.5761 -DE/DX = 0.0 ! ! D51 D(20,14,15,16) -58.9465 -DE/DX = 0.0 ! ! D52 D(20,14,15,17) 61.1644 -DE/DX = 0.0 ! ! D53 D(20,14,15,18) -179.079 -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 0.165123D+01 0.419701D+01 0.139997D+02 x 0.157190D+01 0.399537D+01 0.133271D+02 y -0.277859D+00 -0.706248D+00 -0.235579D+01 z -0.422474D+00 -0.107382D+01 -0.358188D+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 0.140862D+03 0.208736D+02 0.232250D+02 aniso 0.792307D+02 0.117408D+02 0.130634D+02 xx 0.176326D+03 0.261289D+02 0.290723D+02 yx 0.115287D+02 0.170838D+01 0.190083D+01 yy 0.953526D+02 0.141298D+02 0.157215D+02 zx -0.903177D+01 -0.133837D+01 -0.148914D+01 zy -0.127730D+02 -0.189277D+01 -0.210599D+01 zz 0.150907D+03 0.223621D+02 0.248812D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04429697 0.03449933 -0.41240243 6 2.78841143 0.71202508 -0.86559938 6 4.63771419 0.45541028 1.27044232 6 3.88574799 -0.30786541 3.68215724 6 5.67819394 -0.53056240 5.58178467 6 8.20270947 0.00460234 5.13399388 6 8.94826173 0.77726220 2.73128242 6 7.18319145 0.99888812 0.80952242 1 7.72737503 1.59116519 -1.07002790 1 10.91813063 1.20123248 2.37176176 1 9.55223637 -0.17761636 6.66103708 8 5.00485743 -1.14598239 8.05797484 6 3.72235781 -3.34865159 8.53806693 6 3.25179296 -3.60174733 11.34098193 6 1.79277779 -5.98477839 12.03939991 1 1.51628039 -6.07627784 14.08116770 1 -0.05800778 -6.01892116 11.13303090 1 2.80519610 -7.67840743 11.44499744 1 5.09217758 -3.53894269 12.28209411 1 2.26143887 -1.89482091 11.95882631 8 3.09849590 -4.82095848 6.93257050 1 1.93500647 -0.74291141 4.09288013 8 3.48733765 1.44638054 -2.92591668 1 -0.99622652 0.29046758 -2.16644636 1 -0.13884724 -1.92255160 0.22167320 1 -0.77825088 1.23871498 1.05116863 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.165123D+01 0.419701D+01 0.139997D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.165123D+01 0.419701D+01 0.139997D+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 0.140862D+03 0.208736D+02 0.232250D+02 aniso 0.792307D+02 0.117408D+02 0.130634D+02 xx 0.144903D+03 0.214723D+02 0.238912D+02 yx 0.149835D+02 0.222033D+01 0.247045D+01 yy 0.105707D+03 0.156642D+02 0.174288D+02 zx 0.371061D+01 0.549855D+00 0.611796D+00 zy -0.272783D+02 -0.404223D+01 -0.449759D+01 zz 0.171976D+03 0.254842D+02 0.283550D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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 4\\0,1\C,-0.2035520798,0.0218684853,0.081222862\C,-0.0733112114, -0.1029983559,1.5852724947\C,1.292495715,-0.0356472654,2.2048124008\C, 2.4481448029,0.0936413891,1.4315119615\C,3.6841913092,0.1606628027,2.0 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THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 2 hours 25 minutes 52.6 seconds. Elapsed time: 0 days 0 hours 9 minutes 10.3 seconds. File lengths (MBytes): RWF= 442 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 09:50:12 2026.