Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385057/Gau-61623.inp" -scrdir="/scratch/webmo-1704971/385057/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 61625. 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 3 -------------------------------------------------------------- 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 178.96705 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) 178.9671 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -0.9868 estimate D2E/DX2 ! ! D9 D(23,2,3,4) -0.9883 estimate D2E/DX2 ! ! D10 D(23,2,3,8) 179.0578 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 1.291332 0.022251 3.638489 5 6 0 2.478283 0.020204 4.344403 6 6 0 3.706160 -0.006177 3.691266 7 6 0 3.728828 -0.023851 2.302949 8 6 0 2.542176 -0.020237 1.577476 9 1 0 2.583089 -0.035729 0.496543 10 1 0 4.679696 -0.040719 1.784730 11 1 0 4.624903 -0.006102 4.261442 12 8 0 2.395137 -0.038879 5.736335 13 6 0 1.782104 -1.113291 6.331081 14 6 0 1.833899 -0.965905 7.832696 15 6 0 1.152180 -2.110010 8.573752 16 1 0 1.224377 -1.955896 9.651825 17 1 0 0.096827 -2.179816 8.307261 18 1 0 1.615529 -3.067104 8.331913 19 1 0 2.887691 -0.878097 8.114312 20 1 0 1.385048 0.000191 8.082892 21 8 0 1.291727 -2.021659 5.721125 22 1 0 0.341385 0.035849 4.155989 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 3.860911 2.485353 1.398271 0.000000 5 C 5.001613 3.761313 2.405066 1.381003 0.000000 6 C 5.230785 4.297852 2.798500 2.415572 1.391031 7 C 4.382727 3.811233 2.416711 2.779780 2.394439 8 C 2.991906 2.543023 1.396735 2.411263 2.767960 9 H 2.630623 2.776869 2.157754 3.397619 3.849693 10 H 5.008640 4.687636 3.397618 3.862822 3.376663 11 H 6.288852 5.378883 3.879745 3.391396 2.148384 12 O 6.216408 4.853591 3.659626 2.371303 1.395664 13 C 6.670674 5.254461 4.265182 2.963168 2.390892 14 C 8.102301 6.648960 5.698791 4.343064 3.681824 15 C 8.904431 7.456862 6.677373 5.377985 4.917698 16 H 9.923827 8.457633 7.665519 6.330699 5.800515 17 H 8.589037 7.134071 6.560153 5.298432 5.120124 18 H 9.024292 7.647650 6.826652 5.628272 5.116254 19 H 8.657475 7.256716 6.144225 4.836526 3.897021 20 H 8.200702 6.712285 5.842773 4.445446 3.895108 21 O 6.203784 4.842173 4.025155 2.918037 2.733584 22 H 4.170141 2.663144 2.148082 1.081846 2.145245 23 O 2.375970 1.215292 2.361859 2.780535 4.160916 24 H 1.087719 2.129737 3.492312 4.614009 5.859762 25 H 1.092989 2.161771 2.883249 4.189397 5.193458 26 H 1.093106 2.161360 2.889937 4.203037 5.207274 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 5.001436 4.778284 3.631379 3.981560 5.736811 24 H 6.225463 5.448100 4.058780 3.711150 6.095720 25 H 5.250412 4.282173 2.958110 2.420580 4.779531 26 H 5.259003 4.285742 2.959277 2.411276 4.779717 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 6.057480 4.982822 5.183063 6.458741 7.125348 24 H 7.296287 6.983223 7.334131 8.723014 9.426783 25 H 6.264030 6.471268 7.121870 8.528223 9.469430 26 H 6.273500 6.465933 6.844369 8.329105 9.069669 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 8.094164 6.646932 7.410973 7.212742 6.427382 24 H 10.438207 8.999314 9.582022 9.368130 8.770906 25 H 10.457523 9.228898 9.634421 8.999850 8.561972 26 H 10.123861 8.802412 9.058296 8.830797 8.563940 21 22 23 24 25 21 O 0.000000 22 H 2.754294 0.000000 23 O 4.736104 2.453361 0.000000 24 H 6.808650 4.709154 2.482124 0.000000 25 H 6.807298 4.627090 3.098471 1.780399 0.000000 26 H 6.264798 4.641308 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 4.226426 -1.074231 0.260530 2 6 0 2.762584 -1.210732 -0.105452 3 6 0 1.889234 0.008472 -0.070359 4 6 0 0.546354 -0.134564 -0.432819 5 6 0 -0.291971 0.962667 -0.411234 6 6 0 0.172038 2.217844 -0.031508 7 6 0 1.506524 2.361807 0.324404 8 6 0 2.364055 1.266922 0.306093 9 1 0 3.399636 1.401447 0.588587 10 1 0 1.878651 3.335599 0.618059 11 1 0 -0.499457 3.065308 -0.022131 12 8 0 -1.639041 0.744898 -0.704247 13 6 0 -2.371606 -0.108800 0.082165 14 6 0 -3.796552 -0.165931 -0.413330 15 6 0 -4.676929 -1.113004 0.393436 16 1 0 -5.693836 -1.110761 -0.002919 17 1 0 -4.296391 -2.134482 0.355553 18 1 0 -4.716464 -0.816407 1.442089 19 1 0 -4.187505 0.856014 -0.396581 20 1 0 -3.764998 -0.447419 -1.470297 21 8 0 -1.919453 -0.702996 1.020322 22 1 0 0.174073 -1.108001 -0.723023 23 8 0 2.302937 -2.289952 -0.423169 24 1 0 4.700642 -2.049101 0.171763 25 1 0 4.729378 -0.363202 -0.399851 26 1 0 4.339794 -0.707303 1.283952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065240 0.3690283 0.3039331 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 844.4950022246 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= 1.20D-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) = -652.285089568 A.U. after 14 cycles NFock= 14 Conv=0.96D-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 -- -19.18411 -19.12467 -19.11578 -10.31397 -10.26799 Alpha occ. eigenvalues -- -10.25054 -10.19825 -10.19726 -10.19529 -10.19488 Alpha occ. eigenvalues -- -10.19471 -10.18883 -10.17833 -10.16933 -1.12364 Alpha occ. eigenvalues -- -1.05019 -1.04229 -0.88166 -0.80588 -0.78685 Alpha occ. eigenvalues -- -0.76840 -0.74467 -0.68772 -0.65052 -0.63152 Alpha occ. eigenvalues -- -0.59454 -0.54263 -0.52508 -0.51512 -0.50437 Alpha occ. eigenvalues -- -0.49125 -0.47960 -0.47186 -0.45427 -0.45129 Alpha occ. eigenvalues -- -0.43558 -0.43211 -0.41762 -0.40497 -0.39886 Alpha occ. eigenvalues -- -0.39171 -0.38338 -0.37845 -0.37333 -0.36219 Alpha occ. eigenvalues -- -0.36139 -0.33328 -0.29563 -0.27387 -0.26592 Alpha occ. eigenvalues -- -0.26228 Alpha virt. eigenvalues -- -0.07205 -0.03133 -0.00761 -0.00568 0.00189 Alpha virt. eigenvalues -- 0.01368 0.02004 0.02514 0.03341 0.03420 Alpha virt. eigenvalues -- 0.04215 0.04301 0.04797 0.05478 0.06326 Alpha virt. eigenvalues -- 0.06443 0.07293 0.07595 0.07922 0.08425 Alpha virt. eigenvalues -- 0.08760 0.09720 0.09908 0.10412 0.10987 Alpha virt. eigenvalues -- 0.11415 0.12047 0.12808 0.13207 0.13606 Alpha virt. eigenvalues -- 0.14151 0.14234 0.14942 0.15495 0.15667 Alpha virt. eigenvalues -- 0.16524 0.16858 0.17183 0.17652 0.18222 Alpha virt. eigenvalues -- 0.18439 0.18865 0.19577 0.20222 0.20548 Alpha virt. eigenvalues -- 0.20933 0.21061 0.21649 0.21930 0.22136 Alpha virt. eigenvalues -- 0.22443 0.22948 0.23441 0.23763 0.24218 Alpha virt. eigenvalues -- 0.24818 0.25362 0.25508 0.26220 0.26846 Alpha virt. eigenvalues -- 0.27251 0.27770 0.27999 0.28627 0.28695 Alpha virt. eigenvalues -- 0.29499 0.30026 0.30820 0.31007 0.31234 Alpha virt. eigenvalues -- 0.31523 0.33434 0.33600 0.34299 0.35053 Alpha virt. eigenvalues -- 0.36585 0.37178 0.37788 0.38418 0.39348 Alpha virt. eigenvalues -- 0.39770 0.41367 0.42144 0.43080 0.43328 Alpha virt. eigenvalues -- 0.45205 0.46290 0.46479 0.47937 0.49249 Alpha virt. eigenvalues -- 0.49598 0.50225 0.50688 0.50756 0.52008 Alpha virt. eigenvalues -- 0.52473 0.53125 0.53221 0.54121 0.55862 Alpha virt. eigenvalues -- 0.56182 0.56679 0.57981 0.58773 0.59684 Alpha virt. eigenvalues -- 0.60449 0.60618 0.61617 0.62186 0.62575 Alpha virt. eigenvalues -- 0.63013 0.63575 0.64192 0.65430 0.65899 Alpha virt. eigenvalues -- 0.66361 0.67232 0.67947 0.68311 0.69374 Alpha virt. eigenvalues -- 0.69796 0.70197 0.71136 0.71459 0.72242 Alpha virt. eigenvalues -- 0.72415 0.73595 0.73933 0.75534 0.75730 Alpha virt. eigenvalues -- 0.77408 0.78415 0.79006 0.80002 0.80920 Alpha virt. eigenvalues -- 0.81981 0.82489 0.83139 0.84088 0.84252 Alpha virt. eigenvalues -- 0.85505 0.85972 0.87115 0.88248 0.90165 Alpha virt. eigenvalues -- 0.90969 0.93116 0.94008 0.94465 0.97670 Alpha virt. eigenvalues -- 0.99624 1.00538 1.01176 1.02431 1.03794 Alpha virt. eigenvalues -- 1.04926 1.05835 1.07339 1.09210 1.10755 Alpha virt. eigenvalues -- 1.11625 1.11999 1.12812 1.13451 1.14015 Alpha virt. eigenvalues -- 1.14785 1.15763 1.16223 1.17223 1.17823 Alpha virt. eigenvalues -- 1.19589 1.20287 1.20758 1.22105 1.22508 Alpha virt. eigenvalues -- 1.23583 1.24548 1.27374 1.28244 1.29545 Alpha virt. eigenvalues -- 1.30102 1.30437 1.31376 1.32157 1.33070 Alpha virt. eigenvalues -- 1.34146 1.34621 1.34845 1.37000 1.37972 Alpha virt. eigenvalues -- 1.38436 1.41392 1.44325 1.46202 1.46633 Alpha virt. eigenvalues -- 1.48694 1.49775 1.50280 1.53818 1.55494 Alpha virt. eigenvalues -- 1.58094 1.59289 1.61249 1.63784 1.65160 Alpha virt. eigenvalues -- 1.67596 1.68178 1.69905 1.71379 1.72546 Alpha virt. eigenvalues -- 1.72927 1.73906 1.74513 1.75014 1.78406 Alpha virt. eigenvalues -- 1.80188 1.80694 1.82209 1.84802 1.88129 Alpha virt. eigenvalues -- 1.91511 1.92597 1.93151 1.95852 1.96688 Alpha virt. eigenvalues -- 1.99143 2.01325 2.03246 2.05903 2.07303 Alpha virt. eigenvalues -- 2.08940 2.14914 2.15837 2.17512 2.20064 Alpha virt. eigenvalues -- 2.22231 2.24222 2.24959 2.27131 2.29957 Alpha virt. eigenvalues -- 2.30574 2.31494 2.34519 2.34899 2.37137 Alpha virt. eigenvalues -- 2.38024 2.40423 2.41983 2.42712 2.43659 Alpha virt. eigenvalues -- 2.49084 2.50065 2.56618 2.57980 2.59449 Alpha virt. eigenvalues -- 2.61954 2.62385 2.63160 2.64612 2.65349 Alpha virt. eigenvalues -- 2.65964 2.68821 2.69594 2.72133 2.74118 Alpha virt. eigenvalues -- 2.75980 2.78661 2.80307 2.81308 2.81900 Alpha virt. eigenvalues -- 2.82347 2.84981 2.86394 2.87346 2.90680 Alpha virt. eigenvalues -- 2.92766 2.95501 2.96221 2.98498 2.99885 Alpha virt. eigenvalues -- 3.04366 3.07106 3.09005 3.11810 3.12731 Alpha virt. eigenvalues -- 3.15443 3.18693 3.20558 3.21136 3.23133 Alpha virt. eigenvalues -- 3.25037 3.26814 3.27286 3.28411 3.29122 Alpha virt. eigenvalues -- 3.30150 3.32423 3.33778 3.34452 3.35003 Alpha virt. eigenvalues -- 3.36295 3.36704 3.37494 3.40616 3.41409 Alpha virt. eigenvalues -- 3.42858 3.42974 3.45386 3.46102 3.46463 Alpha virt. eigenvalues -- 3.46988 3.49252 3.51193 3.52631 3.54002 Alpha virt. eigenvalues -- 3.55317 3.55979 3.56797 3.57436 3.58335 Alpha virt. eigenvalues -- 3.59861 3.61027 3.62568 3.63296 3.65483 Alpha virt. eigenvalues -- 3.65970 3.67897 3.68928 3.70283 3.70744 Alpha virt. eigenvalues -- 3.73874 3.76433 3.78844 3.79238 3.80990 Alpha virt. eigenvalues -- 3.82488 3.85511 3.89695 3.91982 3.94020 Alpha virt. eigenvalues -- 3.96468 4.00071 4.04460 4.05603 4.11391 Alpha virt. eigenvalues -- 4.11860 4.19248 4.19946 4.21102 4.22945 Alpha virt. eigenvalues -- 4.23988 4.29794 4.36235 4.38909 4.46955 Alpha virt. eigenvalues -- 4.53098 4.57828 4.65189 4.80990 4.90099 Alpha virt. eigenvalues -- 5.08331 5.09599 5.15330 5.28252 5.34189 Alpha virt. eigenvalues -- 5.40103 5.47857 5.86795 6.05678 6.11420 Alpha virt. eigenvalues -- 6.80166 6.81859 6.87204 6.88342 6.98032 Alpha virt. eigenvalues -- 7.01216 7.04123 7.05492 7.18754 7.22947 Alpha virt. eigenvalues -- 7.25114 7.26740 7.30103 7.42586 7.51864 Alpha virt. eigenvalues -- 23.67470 23.91341 23.93736 23.99786 24.02382 Alpha virt. eigenvalues -- 24.03990 24.08050 24.12622 24.15677 24.17897 Alpha virt. eigenvalues -- 24.20480 50.00989 50.02293 50.05142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.713563 -0.476203 0.284086 -0.284393 0.127790 -0.014702 2 C -0.476203 6.700655 -1.766960 1.188453 -0.564159 0.170546 3 C 0.284086 -1.766960 10.287373 -2.935833 0.372696 -1.039519 4 C -0.284393 1.188453 -2.935833 13.100933 -2.462190 -1.359724 5 C 0.127790 -0.564159 0.372696 -2.462190 10.207085 -2.032418 6 C -0.014702 0.170546 -1.039519 -1.359724 -2.032418 9.914210 7 C -0.065820 0.092404 0.170470 -0.274373 0.565569 -0.334094 8 C 0.052535 0.091832 0.252399 -1.839967 -0.623997 0.736177 9 H -0.021323 0.019156 -0.100904 0.021350 0.008273 0.023038 10 H 0.001886 -0.000667 0.025891 -0.002616 0.003564 -0.056716 11 H 0.000091 0.002187 0.001793 0.023938 -0.092998 0.456538 12 O -0.003847 0.003315 -0.055164 -0.058258 0.429994 -0.280680 13 C -0.002597 0.019366 -0.194149 0.412016 -0.036869 -0.346650 14 C -0.000427 -0.013273 0.027997 -0.098912 0.010945 0.033106 15 C 0.000075 -0.001456 0.004766 0.020028 -0.016891 -0.038805 16 H -0.000000 0.000017 -0.000101 -0.000548 0.001105 0.000346 17 H -0.000001 -0.000071 -0.000760 -0.004592 0.003098 0.001997 18 H -0.000000 0.000016 0.000708 0.004121 -0.002185 -0.002077 19 H 0.000002 0.000098 -0.001603 -0.001113 -0.012274 0.014446 20 H -0.000019 -0.000099 0.000835 -0.002299 0.006868 -0.001271 21 O -0.000484 -0.009332 -0.068884 0.003823 0.108038 -0.075294 22 H 0.006293 -0.010944 -0.066163 0.521506 -0.134709 0.031225 23 O -0.000124 0.197659 -0.088094 0.082538 0.152886 -0.011692 24 H 0.432763 -0.040267 -0.007677 -0.002187 0.001086 -0.000413 25 H 0.381228 -0.014051 -0.005433 0.008353 0.000556 0.000626 26 H 0.389574 -0.021461 -0.017811 0.012850 -0.004351 0.002244 7 8 9 10 11 12 1 C -0.065820 0.052535 -0.021323 0.001886 0.000091 -0.003847 2 C 0.092404 0.091832 0.019156 -0.000667 0.002187 0.003315 3 C 0.170470 0.252399 -0.100904 0.025891 0.001793 -0.055164 4 C -0.274373 -1.839967 0.021350 -0.002616 0.023938 -0.058258 5 C 0.565569 -0.623997 0.008273 0.003564 -0.092998 0.429994 6 C -0.334094 0.736177 0.023038 -0.056716 0.456538 -0.280680 7 C 6.156112 -0.383171 -0.021449 0.396894 -0.063022 -0.034122 8 C -0.383171 8.307393 0.400003 -0.030089 0.014012 -0.055464 9 H -0.021449 0.400003 0.582103 -0.005566 -0.000421 0.000254 10 H 0.396894 -0.030089 -0.005566 0.583496 -0.005893 -0.000695 11 H -0.063022 0.014012 -0.000421 -0.005893 0.562854 0.002024 12 O -0.034122 -0.055464 0.000254 -0.000695 0.002024 8.393423 13 C -0.004915 -0.038327 0.000009 -0.000290 0.001810 0.295668 14 C 0.013525 0.018097 0.000028 -0.000050 -0.001473 -0.166094 15 C -0.000489 0.001165 0.000000 -0.000005 0.000159 0.000830 16 H -0.000002 -0.000022 0.000000 -0.000000 -0.000000 -0.000564 17 H 0.000035 0.000036 -0.000000 0.000000 -0.000000 -0.000126 18 H -0.000092 -0.000025 -0.000000 -0.000000 0.000002 0.000207 19 H 0.000666 0.000174 0.000000 0.000000 -0.000028 0.005258 20 H -0.000461 -0.000085 -0.000000 -0.000000 0.000020 0.003375 21 O 0.016073 0.001780 0.000018 -0.000037 -0.000288 -0.090743 22 H -0.014992 0.017142 -0.000356 0.000097 -0.000272 -0.002927 23 O -0.000819 -0.151986 0.000276 0.000020 0.000001 -0.000326 24 H 0.000461 -0.003615 0.000119 -0.000002 -0.000000 -0.000001 25 H 0.011132 -0.017162 -0.000882 -0.000005 0.000000 -0.000004 26 H 0.009295 -0.005857 -0.000769 -0.000005 0.000000 0.000010 13 14 15 16 17 18 1 C -0.002597 -0.000427 0.000075 -0.000000 -0.000001 -0.000000 2 C 0.019366 -0.013273 -0.001456 0.000017 -0.000071 0.000016 3 C -0.194149 0.027997 0.004766 -0.000101 -0.000760 0.000708 4 C 0.412016 -0.098912 0.020028 -0.000548 -0.004592 0.004121 5 C -0.036869 0.010945 -0.016891 0.001105 0.003098 -0.002185 6 C -0.346650 0.033106 -0.038805 0.000346 0.001997 -0.002077 7 C -0.004915 0.013525 -0.000489 -0.000002 0.000035 -0.000092 8 C -0.038327 0.018097 0.001165 -0.000022 0.000036 -0.000025 9 H 0.000009 0.000028 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000290 -0.000050 -0.000005 -0.000000 0.000000 -0.000000 11 H 0.001810 -0.001473 0.000159 -0.000000 -0.000000 0.000002 12 O 0.295668 -0.166094 0.000830 -0.000564 -0.000126 0.000207 13 C 5.149128 0.061779 0.035363 0.021241 -0.005352 -0.003805 14 C 0.061779 5.228726 0.202637 -0.042139 -0.048194 -0.052566 15 C 0.035363 0.202637 5.109595 0.394463 0.431493 0.431956 16 H 0.021241 -0.042139 0.394463 0.575169 -0.029131 -0.029152 17 H -0.005352 -0.048194 0.431493 -0.029131 0.545955 -0.027425 18 H -0.003805 -0.052566 0.431956 -0.029152 -0.027425 0.546757 19 H -0.044654 0.431276 -0.040825 -0.004890 0.006772 -0.005344 20 H -0.027694 0.409186 -0.036096 -0.004808 -0.005557 0.006795 21 O 0.449054 0.026947 -0.020253 0.001085 -0.002176 -0.001266 22 H 0.004329 -0.003169 -0.000549 -0.000001 0.000019 -0.000001 23 O -0.001321 -0.000455 0.000047 0.000000 -0.000001 -0.000000 24 H -0.000028 -0.000002 -0.000000 0.000000 0.000000 0.000000 25 H -0.000112 0.000002 -0.000001 0.000000 0.000000 0.000000 26 H 0.000174 0.000000 0.000001 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000002 -0.000019 -0.000484 0.006293 -0.000124 0.432763 2 C 0.000098 -0.000099 -0.009332 -0.010944 0.197659 -0.040267 3 C -0.001603 0.000835 -0.068884 -0.066163 -0.088094 -0.007677 4 C -0.001113 -0.002299 0.003823 0.521506 0.082538 -0.002187 5 C -0.012274 0.006868 0.108038 -0.134709 0.152886 0.001086 6 C 0.014446 -0.001271 -0.075294 0.031225 -0.011692 -0.000413 7 C 0.000666 -0.000461 0.016073 -0.014992 -0.000819 0.000461 8 C 0.000174 -0.000085 0.001780 0.017142 -0.151986 -0.003615 9 H 0.000000 -0.000000 0.000018 -0.000356 0.000276 0.000119 10 H 0.000000 -0.000000 -0.000037 0.000097 0.000020 -0.000002 11 H -0.000028 0.000020 -0.000288 -0.000272 0.000001 -0.000000 12 O 0.005258 0.003375 -0.090743 -0.002927 -0.000326 -0.000001 13 C -0.044654 -0.027694 0.449054 0.004329 -0.001321 -0.000028 14 C 0.431276 0.409186 0.026947 -0.003169 -0.000455 -0.000002 15 C -0.040825 -0.036096 -0.020253 -0.000549 0.000047 -0.000000 16 H -0.004890 -0.004808 0.001085 -0.000001 0.000000 0.000000 17 H 0.006772 -0.005557 -0.002176 0.000019 -0.000001 0.000000 18 H -0.005344 0.006795 -0.001266 -0.000001 -0.000000 0.000000 19 H 0.561426 -0.034877 -0.002635 0.000030 -0.000000 0.000000 20 H -0.034877 0.557229 -0.001568 -0.000077 -0.000001 0.000000 21 O -0.002635 -0.001568 8.055524 -0.009178 -0.000720 0.000000 22 H 0.000030 -0.000077 -0.009178 0.511152 0.012035 -0.000032 23 O -0.000000 -0.000001 -0.000720 0.012035 8.257934 0.003880 24 H 0.000000 0.000000 0.000000 -0.000032 0.003880 0.506796 25 H -0.000000 0.000000 -0.000001 -0.000004 0.002359 -0.021559 26 H -0.000000 0.000000 0.000004 -0.000001 0.002643 -0.021157 25 26 1 C 0.381228 0.389574 2 C -0.014051 -0.021461 3 C -0.005433 -0.017811 4 C 0.008353 0.012850 5 C 0.000556 -0.004351 6 C 0.000626 0.002244 7 C 0.011132 0.009295 8 C -0.017162 -0.005857 9 H -0.000882 -0.000769 10 H -0.000005 -0.000005 11 H 0.000000 0.000000 12 O -0.000004 0.000010 13 C -0.000112 0.000174 14 C 0.000002 0.000000 15 C -0.000001 0.000001 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 -0.000001 0.000004 22 H -0.000004 -0.000001 23 O 0.002359 0.002643 24 H -0.021559 -0.021157 25 H 0.548818 -0.033821 26 H -0.033821 0.546794 Mulliken charges: 1 1 C -0.519946 2 C 0.433238 3 C 0.920040 4 C -0.072903 5 C -0.016512 6 C 0.209555 7 C -0.234814 8 C -0.742977 9 H 0.097042 10 H 0.090787 11 H 0.098965 12 O -0.385343 13 C 0.256827 14 C -0.037494 15 C -0.477210 16 H 0.117935 17 H 0.133979 18 H 0.133374 19 H 0.128095 20 H 0.130603 21 O -0.379488 22 H 0.139547 23 O -0.456741 24 H 0.151833 25 H 0.139962 26 H 0.141644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086507 2 C 0.433238 3 C 0.920040 4 C 0.066644 5 C -0.016512 6 C 0.308521 7 C -0.144027 8 C -0.645935 12 O -0.385343 13 C 0.256827 14 C 0.221205 15 C -0.091922 21 O -0.379488 23 O -0.456741 Electronic spatial extent (au): = 3629.9395 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0855 Y= 3.5847 Z= -0.3842 Tot= 3.6063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6995 YY= -85.2766 ZZ= -86.2975 XY= 4.6068 XZ= 5.8058 YZ= 2.0476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7250 YY= -6.8520 ZZ= -7.8730 XY= 4.6068 XZ= 5.8058 YZ= 2.0476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4049 YYY= 30.1270 ZZZ= -2.0494 XYY= -15.4004 XXY= 3.9446 XXZ= 2.3016 XZZ= -0.6443 YZZ= -5.3834 YYZ= 7.4092 XYZ= -7.2121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3363.9575 YYYY= -971.6571 ZZZZ= -213.3169 XXXY= -18.4671 XXXZ= 38.8696 YYYX= 37.6498 YYYZ= 2.8205 ZZZX= 1.6254 ZZZY= 1.3794 XXYY= -795.9485 XXZZ= -658.4568 YYZZ= -210.0699 XXYZ= 7.8564 YYXZ= 21.3376 ZZXY= -8.6330 N-N= 8.444950022246D+02 E-N=-3.211378458430D+03 KE= 6.496921883056D+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 -0.000020321 -0.000167133 -0.000037909 2 6 -0.000764215 -0.000102632 0.000062238 3 6 -0.000875366 0.002219068 0.001670765 4 6 -0.000521906 0.002789025 -0.007158979 5 6 -0.011354098 -0.012051158 0.000011140 6 6 -0.001024022 0.001733667 0.005920225 7 6 -0.000716417 0.002082053 -0.001662857 8 6 0.001202058 -0.000628985 0.000212119 9 1 0.000080129 -0.000280085 0.000018863 10 1 0.000020418 0.000075426 0.000095215 11 1 0.000576750 -0.001132685 0.001261058 12 8 0.012234846 0.007932299 0.001192749 13 6 -0.001048880 -0.003023147 -0.001466757 14 6 -0.000050541 0.000401821 -0.000005084 15 6 -0.000120342 -0.000038134 -0.000080673 16 1 0.000019237 0.000043639 0.000031885 17 1 0.000091915 0.000031415 -0.000041315 18 1 -0.000010839 -0.000030268 -0.000016613 19 1 0.000025951 -0.000013859 0.000043293 20 1 -0.000044672 -0.000032314 -0.000034815 21 8 0.001301581 0.000565895 0.001725809 22 1 0.000436413 -0.000790660 -0.001385124 23 8 0.000547411 0.000416731 -0.000328396 24 1 0.000005675 -0.000029628 -0.000011190 25 1 0.000024649 0.000049037 -0.000017847 26 1 -0.000015415 -0.000019387 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.012234846 RMS 0.002840674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016777676 RMS 0.002315923 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=-4.84463671D-03 EMin= 4.47148678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14706461 RMS(Int)= 0.00513506 Iteration 2 RMS(Cart)= 0.00807091 RMS(Int)= 0.00102978 Iteration 3 RMS(Cart)= 0.00005098 RMS(Int)= 0.00102962 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00102962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00006 0.00000 0.00021 0.00021 2.86326 R2 2.05549 -0.00000 0.00000 -0.00001 -0.00001 2.05549 R3 2.06545 0.00006 0.00000 0.00016 0.00016 2.06561 R4 2.06567 0.00001 0.00000 0.00002 0.00002 2.06569 R5 2.83486 0.00036 0.00000 0.00108 0.00108 2.83594 R6 2.29657 -0.00064 0.00000 -0.00065 -0.00065 2.29592 R7 2.64235 -0.00110 0.00000 -0.00220 -0.00220 2.64015 R8 2.63945 0.00063 0.00000 0.00159 0.00116 2.64060 R9 2.60972 0.00437 0.00000 0.00878 0.00920 2.61892 R10 2.04439 -0.00106 0.00000 -0.00291 -0.00291 2.04148 R11 2.62867 -0.00329 0.00000 -0.00714 -0.00673 2.62194 R12 2.63742 0.00036 0.00000 0.00077 0.00077 2.63819 R13 2.62410 0.00104 0.00000 0.00199 0.00199 2.62610 R14 2.04334 0.00115 0.00000 0.00318 0.00318 2.04652 R15 2.62833 -0.00088 0.00000 -0.00180 -0.00219 2.62614 R16 2.04666 -0.00003 0.00000 -0.00008 -0.00008 2.04658 R17 2.04434 -0.00001 0.00000 -0.00003 -0.00003 2.04431 R18 2.59374 0.00163 0.00000 0.00320 0.00320 2.59695 R19 2.85296 -0.00007 0.00000 -0.00022 -0.00022 2.85274 R20 2.26582 -0.00184 0.00000 -0.00174 -0.00174 2.26408 R21 2.88013 -0.00005 0.00000 -0.00016 -0.00016 2.87997 R22 2.06793 0.00004 0.00000 0.00010 0.00010 2.06803 R23 2.06786 -0.00002 0.00000 -0.00005 -0.00005 2.06780 R24 2.06249 0.00004 0.00000 0.00011 0.00011 2.06260 R25 2.06115 -0.00008 0.00000 -0.00023 -0.00023 2.06092 R26 2.06076 0.00003 0.00000 0.00007 0.00007 2.06083 A1 1.89734 0.00002 0.00000 0.00008 0.00008 1.89742 A2 1.93613 0.00000 0.00000 0.00008 0.00008 1.93621 A3 1.93544 -0.00002 0.00000 -0.00013 -0.00013 1.93530 A4 1.91040 0.00000 0.00000 0.00010 0.00010 1.91051 A5 1.90926 -0.00002 0.00000 -0.00025 -0.00025 1.90901 A6 1.87506 0.00001 0.00000 0.00012 0.00012 1.87517 A7 2.07558 -0.00000 0.00000 -0.00001 -0.00002 2.07557 A8 2.10435 -0.00000 0.00000 -0.00001 -0.00002 2.10433 A9 2.10325 0.00001 0.00000 0.00002 0.00002 2.10327 A10 2.05999 0.00034 0.00000 0.00118 0.00117 2.06116 A11 2.14201 -0.00017 0.00000 -0.00084 -0.00085 2.14116 A12 2.08118 -0.00016 0.00000 -0.00034 -0.00031 2.08087 A13 2.09170 -0.00008 0.00000 -0.00059 0.00027 2.09198 A14 2.08525 -0.00099 0.00000 -0.00594 -0.00643 2.07882 A15 2.10621 0.00107 0.00000 0.00659 0.00613 2.11234 A16 2.11612 -0.00065 0.00000 -0.00084 -0.00265 2.11347 A17 2.04727 0.01678 0.00000 0.06909 0.06494 2.11221 A18 2.11772 -0.01590 0.00000 -0.05946 -0.06282 2.05490 A19 2.07611 0.00067 0.00000 0.00160 0.00244 2.07855 A20 2.09720 -0.00109 0.00000 -0.00540 -0.00584 2.09136 A21 2.10985 0.00042 0.00000 0.00378 0.00337 2.11322 A22 2.10311 0.00013 0.00000 -0.00020 -0.00017 2.10295 A23 2.08623 -0.00016 0.00000 -0.00048 -0.00050 2.08573 A24 2.09384 0.00003 0.00000 0.00068 0.00066 2.09451 A25 2.09812 0.00010 0.00000 0.00053 0.00011 2.09823 A26 2.10347 0.00004 0.00000 0.00027 0.00042 2.10389 A27 2.08159 -0.00013 0.00000 -0.00076 -0.00061 2.08098 A28 2.08507 0.00084 0.00000 0.00328 0.00328 2.08835 A29 1.91691 -0.00101 0.00000 -0.00400 -0.00402 1.91289 A30 2.15948 0.00152 0.00000 0.00596 0.00593 2.16541 A31 2.20678 -0.00051 0.00000 -0.00201 -0.00203 2.20475 A32 1.97685 -0.00019 0.00000 -0.00099 -0.00099 1.97586 A33 1.87218 0.00011 0.00000 0.00093 0.00093 1.87311 A34 1.87500 0.00003 0.00000 -0.00041 -0.00041 1.87459 A35 1.94533 0.00005 0.00000 0.00050 0.00050 1.94583 A36 1.94777 0.00002 0.00000 -0.00036 -0.00037 1.94740 A37 1.83933 -0.00000 0.00000 0.00045 0.00045 1.83978 A38 1.92271 -0.00004 0.00000 -0.00020 -0.00020 1.92251 A39 1.94125 -0.00009 0.00000 -0.00060 -0.00060 1.94064 A40 1.94009 0.00004 0.00000 0.00026 0.00026 1.94035 A41 1.89060 0.00006 0.00000 0.00033 0.00033 1.89093 A42 1.89112 0.00002 0.00000 0.00030 0.00030 1.89142 A43 1.87629 0.00001 0.00000 -0.00006 -0.00006 1.87623 D1 -3.13347 0.00002 0.00000 0.00268 0.00268 -3.13078 D2 0.00735 -0.00005 0.00000 -0.00374 -0.00374 0.00360 D3 -1.03201 0.00004 0.00000 0.00291 0.00291 -1.02910 D4 2.10880 -0.00004 0.00000 -0.00352 -0.00352 2.10528 D5 1.05011 0.00004 0.00000 0.00302 0.00302 1.05313 D6 -2.09226 -0.00003 0.00000 -0.00340 -0.00340 -2.09567 D7 3.12356 0.00033 0.00000 0.02282 0.02252 -3.13710 D8 -0.01722 0.00023 0.00000 0.02140 0.02170 0.00448 D9 -0.01725 0.00041 0.00000 0.02925 0.02895 0.01170 D10 3.12515 0.00030 0.00000 0.02782 0.02813 -3.12991 D11 3.13922 0.00010 0.00000 0.00234 0.00219 3.14142 D12 0.00303 -0.00021 0.00000 -0.01263 -0.01364 -0.01062 D13 -0.00314 0.00020 0.00000 0.00371 0.00298 -0.00016 D14 -3.13934 -0.00010 0.00000 -0.01126 -0.01285 3.13099 D15 -3.13771 -0.00056 0.00000 -0.02284 -0.02309 3.12238 D16 0.00123 -0.00012 0.00000 -0.00584 -0.00610 -0.00487 D17 0.00470 -0.00067 0.00000 -0.02428 -0.02392 -0.01923 D18 -3.13955 -0.00023 0.00000 -0.00728 -0.00693 3.13671 D19 -0.00209 0.00048 0.00000 0.02126 0.02153 0.01944 D20 -3.07550 -0.00274 0.00000 -0.12107 -0.12588 3.08180 D21 3.13404 0.00078 0.00000 0.03638 0.03764 -3.11150 D22 0.06063 -0.00244 0.00000 -0.10596 -0.10977 -0.04914 D23 0.00572 -0.00068 0.00000 -0.02526 -0.02472 -0.01900 D24 3.14026 -0.00091 0.00000 -0.02947 -0.02802 3.11225 D25 3.07638 0.00397 0.00000 0.12796 0.12292 -3.08388 D26 -0.07226 0.00374 0.00000 0.12375 0.11963 0.04737 D27 1.04720 0.00419 0.00000 0.17378 0.17378 1.22097 D28 -2.02615 0.00034 0.00000 0.02887 0.02888 -1.99727 D29 -0.00412 0.00020 0.00000 0.00430 0.00343 -0.00069 D30 3.13765 0.00013 0.00000 0.00580 0.00583 -3.13971 D31 -3.13861 0.00043 0.00000 0.00858 0.00680 -3.13181 D32 0.00316 0.00037 0.00000 0.01007 0.00920 0.01236 D33 -0.00105 0.00047 0.00000 0.02033 0.02082 0.01977 D34 -3.14002 0.00004 0.00000 0.00355 0.00405 -3.13597 D35 3.14037 0.00053 0.00000 0.01883 0.01841 -3.12441 D36 0.00139 0.00010 0.00000 0.00205 0.00164 0.00303 D37 3.12601 0.00120 0.00000 0.04482 0.04479 -3.11239 D38 -0.01103 0.00137 0.00000 0.05645 0.05647 0.04545 D39 3.12494 0.00004 0.00000 0.00385 0.00384 3.12877 D40 -1.00429 0.00005 0.00000 0.00450 0.00449 -0.99980 D41 0.96584 0.00012 0.00000 0.00527 0.00526 0.97109 D42 -0.02137 -0.00013 0.00000 -0.00816 -0.00815 -0.02952 D43 2.13259 -0.00012 0.00000 -0.00750 -0.00749 2.12509 D44 -2.18047 -0.00006 0.00000 -0.00674 -0.00673 -2.18720 D45 3.13574 0.00005 0.00000 0.00131 0.00131 3.13705 D46 -1.05087 0.00004 0.00000 0.00120 0.00120 -1.04967 D47 1.03926 0.00003 0.00000 0.00090 0.00090 1.04016 D48 1.02255 0.00002 0.00000 0.00043 0.00043 1.02299 D49 3.11913 0.00001 0.00000 0.00033 0.00033 3.11946 D50 -1.07393 -0.00001 0.00000 0.00003 0.00003 -1.07390 D51 -1.02876 -0.00003 0.00000 -0.00022 -0.00022 -1.02898 D52 1.06782 -0.00003 0.00000 -0.00033 -0.00033 1.06749 D53 -3.12524 -0.00005 0.00000 -0.00063 -0.00063 -3.12587 Item Value Threshold Converged? Maximum Force 0.016778 0.000450 NO RMS Force 0.002316 0.000300 NO Maximum Displacement 0.431386 0.001800 NO RMS Displacement 0.147678 0.001200 NO Predicted change in Energy=-2.680774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043247 0.119730 -0.111007 2 6 0 -0.016118 0.064050 1.401975 3 6 0 1.267241 -0.008956 2.176447 4 6 0 1.192222 -0.065111 3.570407 5 6 0 2.354707 -0.133546 4.321801 6 6 0 3.602098 -0.124481 3.714345 7 6 0 3.678076 -0.068296 2.327891 8 6 0 2.520984 -0.022633 1.559583 9 1 0 2.603768 0.015452 0.481628 10 1 0 4.648289 -0.062662 1.846697 11 1 0 4.497664 -0.151302 4.322682 12 8 0 2.311383 -0.119176 5.717125 13 6 0 1.810092 -1.205645 6.393027 14 6 0 1.831815 -0.932660 7.877584 15 6 0 1.274448 -2.082666 8.707917 16 1 0 1.317909 -1.835143 9.770072 17 1 0 0.236397 -2.290926 8.446243 18 1 0 1.843809 -2.998374 8.544831 19 1 0 2.866453 -0.704832 8.151867 20 1 0 1.275005 -0.006275 8.048240 21 8 0 1.436038 -2.212375 5.861970 22 1 0 0.222333 -0.044433 4.045746 23 8 0 -1.084733 0.085774 1.979632 24 1 0 -0.971471 0.180016 -0.498097 25 1 0 0.613806 0.989128 -0.447788 26 1 0 0.533201 -0.770114 -0.514778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515170 0.000000 3 C 2.597531 1.500715 0.000000 4 C 3.860974 2.485732 1.397106 0.000000 5 C 5.005675 3.766329 2.408453 1.385874 0.000000 6 C 5.230524 4.298149 2.798220 2.414901 1.387469 7 C 4.381274 3.810762 2.416316 2.779087 2.394001 8 C 2.991709 2.543470 1.397347 2.410565 2.769439 9 H 2.630277 2.777265 2.158544 3.396985 3.851125 10 H 5.007224 4.687273 3.397515 3.862070 3.375157 11 H 6.290699 5.380625 3.881007 3.391061 2.143031 12 O 6.258485 4.906256 3.693072 2.421537 1.396070 13 C 6.868830 5.464226 4.416594 3.106407 2.394991 14 C 8.253732 6.807481 5.803011 4.439988 3.681792 15 C 9.172776 7.723388 6.852767 5.520081 4.919760 16 H 10.152932 8.683986 7.810293 6.448617 5.801211 17 H 8.892418 7.431782 6.751324 5.444413 5.113957 18 H 9.374867 7.991130 7.058708 5.811496 5.128571 19 H 8.770717 7.379799 6.224738 4.919560 3.906105 20 H 8.252661 6.770877 5.871798 4.478984 3.881791 21 O 6.561633 5.213676 4.297281 3.149833 2.745470 22 H 4.163847 2.656718 2.141815 1.080305 2.152014 23 O 2.375766 1.214948 2.362095 2.781700 4.166965 24 H 1.087716 2.129888 3.492954 4.614584 5.864571 25 H 1.093075 2.161989 2.882665 4.194267 5.200010 26 H 1.093118 2.161371 2.891517 4.197627 5.207264 6 7 8 9 10 6 C 0.000000 7 C 1.389671 0.000000 8 C 2.412919 1.389692 0.000000 9 H 3.386253 2.137719 1.081800 0.000000 10 H 2.141599 1.083002 2.146966 2.459591 0.000000 11 H 1.082973 2.158195 3.399784 4.285831 2.482145 12 O 2.382667 3.654770 4.163941 5.245383 4.521563 13 C 3.399344 4.616087 5.026636 6.088156 5.480045 14 C 4.595608 5.912267 6.420299 7.496332 6.712750 15 C 5.847067 7.109138 7.542961 8.593079 7.908195 16 H 6.694454 8.004886 8.493804 9.557894 8.775705 17 H 6.197765 7.363387 7.602011 8.623162 8.245239 18 H 5.889349 7.113384 7.622813 8.641523 7.832529 19 H 4.535370 5.914609 6.636486 7.708462 6.583501 20 H 4.920567 6.204916 6.607223 7.682428 7.059841 21 O 3.696405 4.702502 4.947990 5.939266 5.573351 22 H 3.396918 3.859243 3.386042 4.286929 4.942190 23 O 5.001982 4.778009 3.631720 3.981708 5.736484 24 H 6.225346 5.446665 4.058616 3.710698 6.094150 25 H 5.243412 4.267586 2.947970 2.402459 4.758990 26 H 5.265022 4.296924 2.968667 2.428412 4.796979 11 12 13 14 15 11 H 0.000000 12 O 2.593324 0.000000 13 C 3.552606 1.374246 0.000000 14 C 4.511607 2.357822 1.509603 0.000000 15 C 5.774908 3.724965 2.532744 1.524016 0.000000 16 H 6.528416 4.511975 3.470295 2.158723 1.091481 17 H 6.303978 4.058344 2.805361 2.171087 1.090594 18 H 5.742413 4.062552 2.800942 2.170838 1.090546 19 H 4.198798 2.564969 2.111925 1.094355 2.177635 20 H 4.928118 2.553610 2.112944 1.094234 2.178663 21 O 3.998872 2.273475 1.198100 2.420126 2.853480 22 H 4.285623 2.676420 3.062535 4.249984 5.195880 23 O 6.058815 5.054153 5.433768 6.658025 7.452361 24 H 7.298022 7.035313 7.559415 8.902163 9.742411 25 H 6.256382 6.489704 7.283192 8.630680 9.679839 26 H 6.284975 6.513237 7.038317 8.493795 9.345070 16 17 18 19 20 16 H 0.000000 17 H 1.769161 0.000000 18 H 1.769434 1.758970 0.000000 19 H 2.508820 3.085376 2.541763 0.000000 20 H 2.512231 2.541012 3.085903 1.741100 0.000000 21 O 3.928043 2.850224 2.825210 3.092313 3.110078 22 H 6.097117 4.940780 5.621095 4.928258 4.138783 23 O 8.375773 7.015066 7.822414 7.371120 6.511899 24 H 10.711556 9.357656 9.990121 9.504446 8.838622 25 H 10.624356 9.487096 9.913641 9.049750 8.579656 26 H 10.369580 9.094002 9.421218 8.975470 8.628962 21 22 23 24 25 21 O 0.000000 22 H 3.077616 0.000000 23 O 5.168009 2.448306 0.000000 24 H 7.209028 4.703409 2.482107 0.000000 25 H 7.123112 4.627456 3.097330 1.780533 0.000000 26 H 6.599859 4.628351 3.093919 1.779624 1.762361 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 4.360920 -0.921485 0.247758 2 6 0 2.900957 -1.158837 -0.080742 3 6 0 1.952994 0.004296 -0.055542 4 6 0 0.609706 -0.235069 -0.355858 5 6 0 -0.297483 0.812545 -0.343182 6 6 0 0.108327 2.108395 -0.058297 7 6 0 1.444261 2.347859 0.240239 8 6 0 2.361686 1.304126 0.254281 9 1 0 3.395635 1.512792 0.494492 10 1 0 1.767959 3.356541 0.465346 11 1 0 -0.612939 2.915923 -0.080755 12 8 0 -1.630397 0.614486 -0.708045 13 6 0 -2.458853 -0.113343 0.112001 14 6 0 -3.827355 -0.219745 -0.516317 15 6 0 -4.810936 -1.029414 0.320121 16 1 0 -5.782052 -1.070470 -0.176447 17 1 0 -4.456826 -2.050493 0.466408 18 1 0 -4.947882 -0.585304 1.306682 19 1 0 -4.188586 0.799416 -0.684945 20 1 0 -3.697046 -0.650815 -1.513587 21 8 0 -2.126067 -0.568160 1.169280 22 1 0 0.297667 -1.238924 -0.604786 23 8 0 2.505019 -2.271122 -0.367367 24 1 0 4.894303 -1.866209 0.169497 25 1 0 4.802951 -0.195612 -0.439650 26 1 0 4.473024 -0.524451 1.260035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3827868 0.3471226 0.2933455 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 839.3273920987 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= 1.26D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999780 0.019549 0.004138 -0.006310 Ang= 2.40 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) = -652.287276068 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 0.000110382 -0.000297167 0.000025595 2 6 -0.000384099 0.000727022 0.000086519 3 6 0.000599081 -0.001128152 0.000805749 4 6 0.001727615 0.000192746 0.002229098 5 6 -0.002607658 -0.000514069 -0.000814137 6 6 0.000520661 0.000024757 -0.000871327 7 6 0.000780943 -0.000383322 -0.000618767 8 6 0.000638175 0.000950895 -0.000103090 9 1 -0.000042177 0.000005963 0.000004439 10 1 0.000000977 -0.000044956 -0.000200531 11 1 -0.000484870 -0.000538729 0.000243576 12 8 -0.000755235 0.001159458 -0.000742691 13 6 0.000930117 -0.000931216 0.000578562 14 6 -0.000446220 0.000215131 0.000254249 15 6 0.000084749 0.000019909 0.000133077 16 1 -0.000026732 -0.000036876 0.000017372 17 1 0.000002730 0.000014993 -0.000014483 18 1 -0.000005959 -0.000012156 0.000002030 19 1 0.000013403 -0.000007591 0.000022537 20 1 0.000008164 -0.000062781 0.000090094 21 8 0.000069878 0.001422827 -0.001553177 22 1 -0.000871971 -0.000704466 0.000350577 23 8 0.000147999 -0.000056059 0.000026472 24 1 0.000002177 0.000013261 0.000041960 25 1 -0.000069976 -0.000023264 0.000005457 26 1 0.000057846 -0.000006157 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607658 RMS 0.000656788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004727093 RMS 0.000718157 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-03 DEPred=-2.68D-03 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9861D-01 Trust test= 8.16D-01 RLast= 3.33D-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 0.00762 Eigenvalues --- 0.00979 0.01704 0.01774 0.02062 0.02133 Eigenvalues --- 0.02166 0.02182 0.02215 0.02225 0.02226 Eigenvalues --- 0.02247 0.02535 0.04011 0.05236 0.05570 Eigenvalues --- 0.05643 0.07204 0.07365 0.09684 0.12949 Eigenvalues --- 0.15937 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.21700 0.21890 0.22608 0.23479 0.23638 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.28323 0.29976 0.30848 0.31401 0.32362 Eigenvalues --- 0.34320 0.34325 0.34456 0.34470 0.34649 Eigenvalues --- 0.34730 0.34754 0.35078 0.35629 0.35776 Eigenvalues --- 0.35814 0.35882 0.42498 0.43007 0.46335 Eigenvalues --- 0.46383 0.46851 0.47303 0.49233 0.50633 Eigenvalues --- 0.97496 1.05274 RFO step: Lambda=-2.88435937D-04 EMin= 4.47148852D-03 Quartic linear search produced a step of -0.06305. Iteration 1 RMS(Cart)= 0.02690317 RMS(Int)= 0.00020882 Iteration 2 RMS(Cart)= 0.00039681 RMS(Int)= 0.00008118 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86326 -0.00008 -0.00001 -0.00022 -0.00023 2.86302 R2 2.05549 -0.00002 0.00000 -0.00004 -0.00004 2.05544 R3 2.06561 -0.00006 -0.00001 -0.00014 -0.00015 2.06547 R4 2.06569 0.00003 -0.00000 0.00009 0.00009 2.06578 R5 2.83594 0.00004 -0.00007 0.00024 0.00017 2.83611 R6 2.29592 -0.00012 0.00004 -0.00019 -0.00015 2.29577 R7 2.64015 -0.00020 0.00014 -0.00079 -0.00065 2.63950 R8 2.64060 0.00085 -0.00007 0.00195 0.00191 2.64251 R9 2.61892 -0.00317 -0.00058 -0.00514 -0.00575 2.61317 R10 2.04148 0.00092 0.00018 0.00206 0.00225 2.04373 R11 2.62194 0.00109 0.00042 0.00126 0.00166 2.62359 R12 2.63819 -0.00119 -0.00005 -0.00231 -0.00236 2.63583 R13 2.62610 0.00022 -0.00013 0.00077 0.00065 2.62674 R14 2.04652 -0.00025 -0.00020 -0.00027 -0.00047 2.04605 R15 2.62614 -0.00035 0.00014 -0.00076 -0.00060 2.62554 R16 2.04658 0.00009 0.00001 0.00023 0.00023 2.04681 R17 2.04431 -0.00001 0.00000 -0.00002 -0.00002 2.04429 R18 2.59695 -0.00095 -0.00020 -0.00138 -0.00159 2.59536 R19 2.85274 0.00052 0.00001 0.00151 0.00152 2.85426 R20 2.26408 -0.00053 0.00011 -0.00068 -0.00057 2.26351 R21 2.87997 0.00006 0.00001 0.00018 0.00019 2.88017 R22 2.06803 0.00002 -0.00001 0.00006 0.00005 2.06808 R23 2.06780 -0.00004 0.00000 -0.00012 -0.00012 2.06768 R24 2.06260 0.00001 -0.00001 0.00003 0.00003 2.06263 R25 2.06092 -0.00000 0.00001 -0.00003 -0.00002 2.06090 R26 2.06083 0.00001 -0.00000 0.00003 0.00002 2.06086 A1 1.89742 -0.00006 -0.00001 -0.00037 -0.00037 1.89705 A2 1.93621 0.00002 -0.00000 0.00009 0.00009 1.93630 A3 1.93530 0.00000 0.00001 0.00006 0.00007 1.93538 A4 1.91051 -0.00001 -0.00001 -0.00018 -0.00019 1.91032 A5 1.90901 0.00005 0.00002 0.00033 0.00034 1.90935 A6 1.87517 -0.00000 -0.00001 0.00007 0.00007 1.87524 A7 2.07557 -0.00009 0.00000 -0.00029 -0.00038 2.07518 A8 2.10433 0.00016 0.00000 0.00064 0.00054 2.10487 A9 2.10327 -0.00007 -0.00000 -0.00019 -0.00029 2.10298 A10 2.06116 -0.00075 -0.00007 -0.00271 -0.00278 2.05838 A11 2.14116 -0.00013 0.00005 -0.00066 -0.00061 2.14055 A12 2.08087 0.00088 0.00002 0.00337 0.00337 2.08424 A13 2.09198 -0.00083 -0.00002 -0.00386 -0.00396 2.08802 A14 2.07882 0.00038 0.00041 0.00101 0.00144 2.08027 A15 2.11234 0.00045 -0.00039 0.00292 0.00256 2.11490 A16 2.11347 0.00084 0.00017 0.00247 0.00273 2.11620 A17 2.11221 -0.00145 -0.00409 0.00245 -0.00138 2.11084 A18 2.05490 0.00063 0.00396 -0.00515 -0.00097 2.05393 A19 2.07855 0.00039 -0.00015 0.00225 0.00201 2.08057 A20 2.09136 -0.00069 0.00037 -0.00457 -0.00417 2.08719 A21 2.11322 0.00030 -0.00021 0.00237 0.00219 2.11541 A22 2.10295 -0.00118 0.00001 -0.00420 -0.00421 2.09873 A23 2.08573 0.00077 0.00003 0.00309 0.00314 2.08887 A24 2.09451 0.00041 -0.00004 0.00111 0.00108 2.09559 A25 2.09823 -0.00010 -0.00001 0.00037 0.00035 2.09858 A26 2.10389 0.00001 -0.00003 -0.00030 -0.00035 2.10354 A27 2.08098 0.00009 0.00004 0.00007 0.00009 2.08107 A28 2.08835 -0.00473 -0.00021 -0.01728 -0.01749 2.07086 A29 1.91289 0.00164 0.00025 0.00584 0.00585 1.91874 A30 2.16541 -0.00304 -0.00037 -0.01043 -0.01104 2.15437 A31 2.20475 0.00140 0.00013 0.00519 0.00508 2.20983 A32 1.97586 0.00010 0.00006 0.00039 0.00046 1.97631 A33 1.87311 -0.00003 -0.00006 -0.00011 -0.00017 1.87294 A34 1.87459 0.00004 0.00003 0.00079 0.00082 1.87541 A35 1.94583 -0.00006 -0.00003 -0.00062 -0.00066 1.94518 A36 1.94740 -0.00007 0.00002 -0.00037 -0.00034 1.94706 A37 1.83978 0.00002 -0.00003 -0.00006 -0.00009 1.83969 A38 1.92251 0.00007 0.00001 0.00047 0.00049 1.92300 A39 1.94064 -0.00005 0.00004 -0.00043 -0.00039 1.94026 A40 1.94035 0.00001 -0.00002 0.00010 0.00008 1.94043 A41 1.89093 -0.00002 -0.00002 -0.00007 -0.00009 1.89084 A42 1.89142 -0.00003 -0.00002 0.00001 -0.00001 1.89141 A43 1.87623 0.00001 0.00000 -0.00010 -0.00009 1.87614 D1 -3.13078 -0.00010 -0.00017 -0.01660 -0.01677 3.13563 D2 0.00360 0.00009 0.00024 0.00886 0.00910 0.01270 D3 -1.02910 -0.00014 -0.00018 -0.01700 -0.01719 -1.04629 D4 2.10528 0.00005 0.00022 0.00846 0.00869 2.11397 D5 1.05313 -0.00012 -0.00019 -0.01681 -0.01700 1.03614 D6 -2.09567 0.00007 0.00021 0.00865 0.00887 -2.08679 D7 -3.13710 0.00019 -0.00142 0.03023 0.02883 -3.10827 D8 0.00448 0.00030 -0.00137 0.03681 0.03541 0.03989 D9 0.01170 -0.00000 -0.00183 0.00478 0.00298 0.01468 D10 -3.12991 0.00011 -0.00177 0.01136 0.00956 -3.12035 D11 3.14142 0.00008 -0.00014 0.00432 0.00420 -3.13757 D12 -0.01062 0.00031 0.00086 0.01185 0.01278 0.00216 D13 -0.00016 -0.00003 -0.00019 -0.00202 -0.00216 -0.00232 D14 3.13099 0.00020 0.00081 0.00551 0.00642 3.13741 D15 3.12238 0.00025 0.00146 0.00688 0.00836 3.13074 D16 -0.00487 -0.00008 0.00038 -0.00475 -0.00434 -0.00921 D17 -0.01923 0.00036 0.00151 0.01353 0.01503 -0.00419 D18 3.13671 0.00004 0.00044 0.00190 0.00233 3.13904 D19 0.01944 -0.00033 -0.00136 -0.01083 -0.01220 0.00724 D20 3.08180 0.00005 0.00794 -0.01438 -0.00614 3.07567 D21 -3.11150 -0.00057 -0.00237 -0.01850 -0.02095 -3.13245 D22 -0.04914 -0.00019 0.00692 -0.02205 -0.01488 -0.06402 D23 -0.01900 0.00034 0.00156 0.01194 0.01348 -0.00552 D24 3.11225 0.00046 0.00177 0.01686 0.01855 3.13079 D25 -3.08388 0.00006 -0.00775 0.01505 0.00762 -3.07626 D26 0.04737 0.00018 -0.00754 0.01997 0.01269 0.06006 D27 1.22097 -0.00019 -0.01096 0.01405 0.00309 1.22406 D28 -1.99727 0.00019 -0.00182 0.01094 0.00911 -1.98816 D29 -0.00069 -0.00001 -0.00022 -0.00028 -0.00042 -0.00111 D30 -3.13971 -0.00006 -0.00037 -0.00144 -0.00178 -3.14149 D31 -3.13181 -0.00013 -0.00043 -0.00522 -0.00553 -3.13734 D32 0.01236 -0.00017 -0.00058 -0.00638 -0.00690 0.00546 D33 0.01977 -0.00037 -0.00131 -0.01252 -0.01384 0.00593 D34 -3.13597 -0.00005 -0.00026 -0.00104 -0.00131 -3.13728 D35 -3.12441 -0.00032 -0.00116 -0.01135 -0.01247 -3.13688 D36 0.00303 -0.00000 -0.00010 0.00013 0.00007 0.00310 D37 -3.11239 0.00011 -0.00282 0.01979 0.01681 -3.09558 D38 0.04545 -0.00035 -0.00356 -0.01806 -0.02146 0.02399 D39 3.12877 -0.00017 -0.00024 -0.01542 -0.01571 3.11307 D40 -0.99980 -0.00020 -0.00028 -0.01603 -0.01637 -1.01616 D41 0.97109 -0.00017 -0.00033 -0.01578 -0.01616 0.95493 D42 -0.02952 0.00025 0.00051 0.02332 0.02388 -0.00563 D43 2.12509 0.00022 0.00047 0.02270 0.02323 2.14832 D44 -2.18720 0.00025 0.00042 0.02295 0.02343 -2.16377 D45 3.13705 -0.00002 -0.00008 -0.00006 -0.00014 3.13691 D46 -1.04967 -0.00002 -0.00008 -0.00010 -0.00018 -1.04985 D47 1.04016 -0.00004 -0.00006 -0.00045 -0.00050 1.03965 D48 1.02299 -0.00001 -0.00003 0.00027 0.00024 1.02323 D49 3.11946 -0.00001 -0.00002 0.00022 0.00020 3.11966 D50 -1.07390 -0.00003 -0.00000 -0.00012 -0.00012 -1.07403 D51 -1.02898 0.00005 0.00001 0.00099 0.00100 -1.02798 D52 1.06749 0.00005 0.00002 0.00094 0.00096 1.06845 D53 -3.12587 0.00003 0.00004 0.00060 0.00064 -3.12523 Item Value Threshold Converged? Maximum Force 0.004727 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.092906 0.001800 NO RMS Displacement 0.026990 0.001200 NO Predicted change in Energy=-1.566457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033984 0.094098 -0.090397 2 6 0 -0.014698 0.076814 1.423767 3 6 0 1.273555 0.001740 2.190048 4 6 0 1.203522 -0.054065 3.583938 5 6 0 2.369157 -0.119143 4.325074 6 6 0 3.614124 -0.121675 3.710618 7 6 0 3.686122 -0.064161 2.323663 8 6 0 2.524064 -0.006259 1.564296 9 1 0 2.599072 0.033970 0.485861 10 1 0 4.653381 -0.065795 1.836256 11 1 0 4.509762 -0.163283 4.317570 12 8 0 2.334721 -0.097098 5.719299 13 6 0 1.836513 -1.191356 6.383099 14 6 0 1.831083 -0.932574 7.871165 15 6 0 1.253668 -2.087945 8.680266 16 1 0 1.278017 -1.850883 9.745429 17 1 0 0.219887 -2.289126 8.397080 18 1 0 1.822062 -3.004607 8.519097 19 1 0 2.861389 -0.712268 8.167150 20 1 0 1.275295 -0.005502 8.041009 21 8 0 1.449120 -2.179802 5.828461 22 1 0 0.234576 -0.043722 4.064217 23 8 0 -1.079188 0.103426 2.008623 24 1 0 -0.983578 0.144323 -0.471344 25 1 0 0.601402 0.954937 -0.453214 26 1 0 0.521651 -0.805501 -0.474988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515046 0.000000 3 C 2.597209 1.500806 0.000000 4 C 3.858822 2.483450 1.396764 0.000000 5 C 4.999490 3.760153 2.402768 1.382832 0.000000 6 C 5.226058 4.293884 2.793856 2.414875 1.388346 7 C 4.380735 3.811267 2.417163 2.784187 2.396470 8 C 2.991418 2.544005 1.398357 2.413518 2.767424 9 H 2.629708 2.777283 2.159233 3.399028 3.849138 10 H 5.007633 4.688438 3.398963 3.867306 3.378571 11 H 6.287210 5.376103 3.876418 3.388417 2.141073 12 O 6.251601 4.899143 3.686659 2.416864 1.394824 13 C 6.841612 5.443364 4.395689 3.086975 2.380928 14 C 8.226183 6.781940 5.784365 4.421078 3.677765 15 C 9.119950 7.678002 6.818366 5.487417 4.907973 16 H 10.103170 8.639281 7.779204 6.418573 5.793941 17 H 8.817686 7.367482 6.699667 5.397163 5.090130 18 H 9.323228 7.950632 7.028218 5.783086 5.120063 19 H 8.765359 7.373448 6.225494 4.918088 3.918626 20 H 8.226210 6.742310 5.850966 4.457913 3.875257 21 O 6.496623 5.161047 4.245939 3.101123 2.711634 22 H 4.161736 2.654927 2.143375 1.081495 2.151784 23 O 2.375948 1.214868 2.361918 2.777982 4.160117 24 H 1.087693 2.129491 3.492562 4.611732 5.857976 25 H 1.092998 2.161883 2.889153 4.204667 5.206788 26 H 1.093163 2.161347 2.884339 4.183836 5.188927 6 7 8 9 10 6 C 0.000000 7 C 1.390013 0.000000 8 C 2.410031 1.389377 0.000000 9 H 3.384319 2.137481 1.081789 0.000000 10 H 2.143924 1.083124 2.147440 2.460428 0.000000 11 H 1.082723 2.159601 3.398260 4.286215 2.487378 12 O 2.381653 3.654820 4.160306 5.241749 4.522740 13 C 3.383234 4.601157 5.009795 6.071272 5.465841 14 C 4.598580 5.913552 6.412088 7.487772 6.718392 15 C 5.842548 7.100630 7.522257 8.570934 7.904911 16 H 6.698246 8.004621 8.478573 9.541355 8.782632 17 H 6.179127 7.338368 7.563574 8.581648 8.224565 18 H 5.885936 7.106641 7.606060 8.623780 7.830284 19 H 4.558079 5.936882 6.649053 7.721909 6.611307 20 H 4.922997 6.205125 6.596001 7.670346 7.064988 21 O 3.661746 4.665161 4.905394 5.896317 5.538412 22 H 3.398891 3.865633 3.390098 4.289698 4.948751 23 O 4.997463 4.778652 3.632201 3.981612 5.737656 24 H 6.220806 5.446249 4.058332 3.709960 6.094627 25 H 5.251008 4.273769 2.948029 2.391804 4.764672 26 H 5.248839 4.289045 2.967680 2.437954 4.791681 11 12 13 14 15 11 H 0.000000 12 O 2.588440 0.000000 13 C 3.531233 1.373406 0.000000 14 C 4.516100 2.362668 1.510410 0.000000 15 C 5.774044 3.728201 2.533882 1.524118 0.000000 16 H 6.538640 4.516870 3.471621 2.159176 1.091496 17 H 6.290042 4.055617 2.806189 2.170892 1.090584 18 H 5.740181 4.068820 2.801887 2.170995 1.090558 19 H 4.223479 2.578331 2.112518 1.094382 2.177278 20 H 4.934639 2.553647 2.114209 1.094171 2.178460 21 O 3.964425 2.265803 1.197799 2.423657 2.859971 22 H 4.284355 2.674464 3.043104 4.222766 5.150273 23 O 6.052994 5.046196 5.414223 6.626641 7.399672 24 H 7.294183 7.028047 7.531291 8.870145 9.681956 25 H 6.267860 6.497006 7.270987 8.623810 9.649096 26 H 6.267862 6.492938 6.993647 8.449203 9.273575 16 17 18 19 20 16 H 0.000000 17 H 1.769108 0.000000 18 H 1.769450 1.758911 0.000000 19 H 2.508879 3.084945 2.541433 0.000000 20 H 2.512068 2.540790 3.085799 1.741012 0.000000 21 O 3.934476 2.849696 2.838822 3.101229 3.106954 22 H 6.052336 4.880139 5.579687 4.917435 4.110892 23 O 8.320691 6.944370 7.775820 7.356694 6.476506 24 H 10.652610 9.274640 9.930529 9.494266 8.808241 25 H 10.599186 9.433833 9.882832 9.066299 8.574870 26 H 10.301545 9.000321 9.349903 8.953748 8.586628 21 22 23 24 25 21 O 0.000000 22 H 3.024982 0.000000 23 O 5.118264 2.443991 0.000000 24 H 7.141927 4.700061 2.482147 0.000000 25 H 7.071397 4.641019 3.100016 1.780333 0.000000 26 H 6.517850 4.611626 3.091465 1.779858 1.762378 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 4.336891 -0.942082 0.271559 2 6 0 2.882999 -1.163794 -0.092314 3 6 0 1.941499 0.004578 -0.062250 4 6 0 0.597561 -0.230137 -0.361727 5 6 0 -0.299656 0.822036 -0.349100 6 6 0 0.110420 2.114713 -0.051898 7 6 0 1.447795 2.350824 0.244442 8 6 0 2.360380 1.303181 0.243643 9 1 0 3.396469 1.504811 0.480566 10 1 0 1.776109 3.356332 0.477507 11 1 0 -0.613109 2.920155 -0.059556 12 8 0 -1.631144 0.633645 -0.719479 13 6 0 -2.449701 -0.091018 0.111830 14 6 0 -3.821154 -0.226923 -0.506219 15 6 0 -4.782114 -1.054800 0.338832 16 1 0 -5.755961 -1.116759 -0.150193 17 1 0 -4.406017 -2.068126 0.484075 18 1 0 -4.920662 -0.611929 1.325739 19 1 0 -4.204655 0.784334 -0.673428 20 1 0 -3.690383 -0.656865 -1.503845 21 8 0 -2.087539 -0.553431 1.155733 22 1 0 0.278356 -1.235225 -0.601599 23 8 0 2.480773 -2.272236 -0.384677 24 1 0 4.862622 -1.891663 0.200997 25 1 0 4.802018 -0.217576 -0.401784 26 1 0 4.428966 -0.550772 1.288124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3729477 0.3506542 0.2955067 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 840.6369264500 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= 1.25D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000457 -0.000608 0.000382 Ang= -0.10 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) = -652.287354242 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010066 0.000730673 -0.000003097 2 6 -0.000098200 -0.002574774 -0.000132789 3 6 0.000372038 0.000715521 -0.000173698 4 6 0.000312701 0.000172862 0.000952832 5 6 0.000347056 0.000168445 -0.000979469 6 6 0.000178719 0.000016548 -0.000753897 7 6 0.000318773 -0.000098899 0.000178674 8 6 -0.000246601 -0.000133735 0.000027335 9 1 -0.000124682 0.000146186 0.000002093 10 1 -0.000061140 0.000014449 -0.000010538 11 1 -0.000160352 -0.000129293 0.000148389 12 8 0.000605957 0.000354257 0.000712678 13 6 -0.003871640 0.001684932 0.000240183 14 6 0.001280771 -0.000639678 -0.000084717 15 6 0.000058760 -0.000067292 -0.000020277 16 1 0.000016414 -0.000004925 -0.000024270 17 1 0.000002130 0.000010369 -0.000028406 18 1 0.000000702 -0.000027599 0.000032518 19 1 0.000048030 0.000078211 0.000268188 20 1 -0.000019501 -0.000101441 -0.000367787 21 8 0.001141353 -0.001293567 0.000136880 22 1 -0.000032519 -0.000130333 -0.000108750 23 8 -0.000036705 0.000991028 -0.000007462 24 1 -0.000006533 0.000070257 -0.000026735 25 1 -0.000053850 0.000022068 -0.000205086 26 1 0.000038384 0.000025729 0.000227209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871640 RMS 0.000681615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883253 RMS 0.000305570 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.82D-05 DEPred=-1.57D-04 R= 4.99D-01 Trust test= 4.99D-01 RLast= 9.89D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00447 0.00561 0.00623 0.00674 0.00711 Eigenvalues --- 0.01366 0.01721 0.01793 0.02062 0.02137 Eigenvalues --- 0.02166 0.02215 0.02223 0.02225 0.02233 Eigenvalues --- 0.02518 0.02862 0.04047 0.05240 0.05572 Eigenvalues --- 0.05641 0.07203 0.07369 0.09689 0.12955 Eigenvalues --- 0.15495 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16057 Eigenvalues --- 0.20957 0.21894 0.22794 0.23489 0.23816 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25232 Eigenvalues --- 0.26394 0.29975 0.30848 0.31478 0.32376 Eigenvalues --- 0.34322 0.34333 0.34459 0.34473 0.34649 Eigenvalues --- 0.34730 0.34754 0.35078 0.35631 0.35771 Eigenvalues --- 0.35776 0.35844 0.42460 0.42775 0.46355 Eigenvalues --- 0.46682 0.46903 0.47345 0.47995 0.51117 Eigenvalues --- 0.97497 1.05509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.08922926D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74692 0.25308 Iteration 1 RMS(Cart)= 0.03609396 RMS(Int)= 0.00052136 Iteration 2 RMS(Cart)= 0.00090285 RMS(Int)= 0.00010792 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00010792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86302 0.00002 0.00006 -0.00022 -0.00017 2.86286 R2 2.05544 0.00002 0.00001 -0.00002 -0.00000 2.05544 R3 2.06547 0.00006 0.00004 -0.00005 -0.00002 2.06545 R4 2.06578 -0.00008 -0.00002 -0.00006 -0.00008 2.06570 R5 2.83611 0.00018 -0.00004 0.00062 0.00057 2.83668 R6 2.29577 0.00005 0.00004 -0.00018 -0.00014 2.29563 R7 2.63950 0.00023 0.00016 -0.00055 -0.00039 2.63911 R8 2.64251 -0.00021 -0.00048 0.00196 0.00147 2.64398 R9 2.61317 -0.00057 0.00145 -0.00687 -0.00541 2.60776 R10 2.04373 -0.00002 -0.00057 0.00239 0.00182 2.04555 R11 2.62359 0.00031 -0.00042 0.00197 0.00155 2.62514 R12 2.63583 0.00088 0.00060 -0.00145 -0.00085 2.63498 R13 2.62674 -0.00011 -0.00016 0.00072 0.00056 2.62730 R14 2.04605 -0.00004 0.00012 -0.00045 -0.00033 2.04572 R15 2.62554 0.00019 0.00015 -0.00055 -0.00040 2.62515 R16 2.04681 -0.00005 -0.00006 0.00017 0.00011 2.04692 R17 2.04429 -0.00001 0.00001 -0.00004 -0.00003 2.04425 R18 2.59536 0.00085 0.00040 -0.00058 -0.00018 2.59518 R19 2.85426 -0.00035 -0.00039 0.00102 0.00063 2.85489 R20 2.26351 0.00063 0.00014 -0.00036 -0.00022 2.26329 R21 2.88017 0.00002 -0.00005 0.00025 0.00020 2.88036 R22 2.06808 0.00013 -0.00001 0.00031 0.00030 2.06838 R23 2.06768 -0.00013 0.00003 -0.00039 -0.00036 2.06732 R24 2.06263 -0.00002 -0.00001 -0.00001 -0.00001 2.06261 R25 2.06090 0.00000 0.00000 -0.00003 -0.00002 2.06088 R26 2.06086 0.00002 -0.00001 0.00006 0.00006 2.06091 A1 1.89705 0.00004 0.00009 -0.00026 -0.00017 1.89688 A2 1.93630 0.00034 -0.00002 0.00151 0.00149 1.93779 A3 1.93538 -0.00036 -0.00002 -0.00145 -0.00147 1.93391 A4 1.91032 -0.00015 0.00005 -0.00065 -0.00060 1.90972 A5 1.90935 0.00013 -0.00009 0.00077 0.00068 1.91003 A6 1.87524 0.00001 -0.00002 0.00010 0.00008 1.87532 A7 2.07518 0.00006 0.00010 -0.00005 -0.00021 2.07497 A8 2.10487 -0.00009 -0.00014 0.00063 0.00024 2.10510 A9 2.10298 0.00004 0.00007 0.00003 -0.00015 2.10283 A10 2.05838 0.00002 0.00070 -0.00307 -0.00236 2.05602 A11 2.14055 -0.00010 0.00015 -0.00098 -0.00083 2.13972 A12 2.08424 0.00008 -0.00085 0.00401 0.00315 2.08739 A13 2.08802 -0.00004 0.00100 -0.00470 -0.00371 2.08431 A14 2.08027 -0.00009 -0.00037 0.00095 0.00058 2.08084 A15 2.11490 0.00013 -0.00065 0.00376 0.00311 2.11801 A16 2.11620 0.00003 -0.00069 0.00294 0.00224 2.11844 A17 2.11084 -0.00075 0.00035 -0.00014 0.00021 2.11105 A18 2.05393 0.00073 0.00024 -0.00271 -0.00246 2.05147 A19 2.08057 0.00009 -0.00051 0.00274 0.00221 2.08278 A20 2.08719 -0.00027 0.00105 -0.00613 -0.00507 2.08212 A21 2.11541 0.00018 -0.00055 0.00343 0.00287 2.11828 A22 2.09873 -0.00018 0.00107 -0.00532 -0.00426 2.09447 A23 2.08887 0.00013 -0.00079 0.00396 0.00317 2.09204 A24 2.09559 0.00005 -0.00027 0.00136 0.00109 2.09667 A25 2.09858 0.00002 -0.00009 0.00046 0.00036 2.09894 A26 2.10354 -0.00014 0.00009 -0.00097 -0.00088 2.10265 A27 2.08107 0.00012 -0.00002 0.00052 0.00050 2.08157 A28 2.07086 0.00001 0.00443 -0.01989 -0.01547 2.05539 A29 1.91874 -0.00006 -0.00148 0.00675 0.00467 1.92342 A30 2.15437 0.00046 0.00279 -0.01075 -0.00855 2.14582 A31 2.20983 -0.00037 -0.00129 0.00516 0.00327 2.21310 A32 1.97631 -0.00006 -0.00012 0.00020 0.00009 1.97640 A33 1.87294 0.00029 0.00004 0.00193 0.00198 1.87491 A34 1.87541 -0.00031 -0.00021 -0.00156 -0.00177 1.87364 A35 1.94518 -0.00016 0.00017 -0.00084 -0.00068 1.94450 A36 1.94706 0.00025 0.00009 0.00014 0.00022 1.94728 A37 1.83969 0.00000 0.00002 0.00016 0.00019 1.83988 A38 1.92300 -0.00001 -0.00012 0.00048 0.00035 1.92335 A39 1.94026 -0.00004 0.00010 -0.00064 -0.00054 1.93972 A40 1.94043 0.00005 -0.00002 0.00033 0.00031 1.94074 A41 1.89084 0.00003 0.00002 0.00001 0.00004 1.89088 A42 1.89141 -0.00002 0.00000 -0.00010 -0.00010 1.89131 A43 1.87614 -0.00000 0.00002 -0.00009 -0.00007 1.87607 D1 3.13563 0.00030 0.00424 0.01250 0.01675 -3.13080 D2 0.01270 -0.00039 -0.00230 -0.02470 -0.02701 -0.01431 D3 -1.04629 0.00035 0.00435 0.01246 0.01681 -1.02948 D4 2.11397 -0.00034 -0.00220 -0.02475 -0.02694 2.08702 D5 1.03614 0.00034 0.00430 0.01262 0.01692 1.05306 D6 -2.08679 -0.00035 -0.00225 -0.02459 -0.02683 -2.11363 D7 -3.10827 -0.00024 -0.00730 0.00848 0.00119 -3.10708 D8 0.03989 -0.00028 -0.00896 0.01477 0.00581 0.04570 D9 0.01468 0.00045 -0.00076 0.04565 0.04489 0.05957 D10 -3.12035 0.00042 -0.00242 0.05194 0.04952 -3.07083 D11 -3.13757 -0.00004 -0.00106 0.00351 0.00245 -3.13511 D12 0.00216 0.00006 -0.00323 0.01499 0.01176 0.01392 D13 -0.00232 -0.00001 0.00055 -0.00259 -0.00204 -0.00436 D14 3.13741 0.00009 -0.00162 0.00889 0.00726 -3.13851 D15 3.13074 0.00006 -0.00212 0.01004 0.00793 3.13867 D16 -0.00921 0.00009 0.00110 -0.00241 -0.00131 -0.01052 D17 -0.00419 0.00003 -0.00380 0.01645 0.01265 0.00846 D18 3.13904 0.00006 -0.00059 0.00399 0.00342 -3.14073 D19 0.00724 -0.00001 0.00309 -0.01304 -0.00995 -0.00271 D20 3.07567 0.00012 0.00155 -0.01171 -0.01016 3.06551 D21 -3.13245 -0.00011 0.00530 -0.02476 -0.01946 3.13128 D22 -0.06402 0.00002 0.00377 -0.02343 -0.01966 -0.08369 D23 -0.00552 0.00002 -0.00341 0.01462 0.01122 0.00569 D24 3.13079 0.00008 -0.00469 0.02207 0.01737 -3.13502 D25 -3.07626 -0.00005 -0.00193 0.01324 0.01132 -3.06494 D26 0.06006 0.00001 -0.00321 0.02069 0.01747 0.07753 D27 1.22406 0.00018 -0.00078 0.02049 0.01971 1.24377 D28 -1.98816 0.00029 -0.00231 0.02200 0.01970 -1.96846 D29 -0.00111 -0.00001 0.00011 -0.00055 -0.00043 -0.00154 D30 -3.14149 -0.00001 0.00045 -0.00195 -0.00149 3.14021 D31 -3.13734 -0.00006 0.00140 -0.00809 -0.00669 3.13916 D32 0.00546 -0.00007 0.00175 -0.00949 -0.00775 -0.00228 D33 0.00593 -0.00002 0.00350 -0.01493 -0.01142 -0.00549 D34 -3.13728 -0.00005 0.00033 -0.00264 -0.00230 -3.13958 D35 -3.13688 -0.00001 0.00315 -0.01352 -0.01036 3.13595 D36 0.00310 -0.00005 -0.00002 -0.00123 -0.00124 0.00186 D37 -3.09558 -0.00083 -0.00425 -0.02913 -0.03314 -3.12873 D38 0.02399 0.00068 0.00543 0.02507 0.03026 0.05425 D39 3.11307 0.00087 0.00398 0.03702 0.04107 -3.12905 D40 -1.01616 0.00083 0.00414 0.03748 0.04169 -0.97448 D41 0.95493 0.00083 0.00409 0.03784 0.04200 0.99693 D42 -0.00563 -0.00070 -0.00604 -0.01908 -0.02520 -0.03083 D43 2.14832 -0.00074 -0.00588 -0.01863 -0.02457 2.12375 D44 -2.16377 -0.00075 -0.00593 -0.01826 -0.02426 -2.18803 D45 3.13691 0.00017 0.00004 0.00222 0.00226 3.13917 D46 -1.04985 0.00016 0.00005 0.00214 0.00219 -1.04766 D47 1.03965 0.00017 0.00013 0.00182 0.00195 1.04160 D48 1.02323 -0.00005 -0.00006 0.00018 0.00012 1.02334 D49 3.11966 -0.00005 -0.00005 0.00010 0.00005 3.11971 D50 -1.07403 -0.00005 0.00003 -0.00023 -0.00019 -1.07422 D51 -1.02798 -0.00011 -0.00025 0.00043 0.00018 -1.02780 D52 1.06845 -0.00011 -0.00024 0.00035 0.00011 1.06856 D53 -3.12523 -0.00010 -0.00016 0.00003 -0.00013 -3.12536 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.134564 0.001800 NO RMS Displacement 0.036331 0.001200 NO Predicted change in Energy=-1.579437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046515 0.090270 -0.102195 2 6 0 -0.014044 0.086386 1.411547 3 6 0 1.267817 0.004484 2.188370 4 6 0 1.183387 -0.040048 3.581662 5 6 0 2.341394 -0.107818 4.329151 6 6 0 3.591854 -0.135979 3.724720 7 6 0 3.679312 -0.088161 2.337990 8 6 0 2.523300 -0.014890 1.571143 9 1 0 2.605187 0.019843 0.493033 10 1 0 4.650004 -0.108308 1.857742 11 1 0 4.478103 -0.195549 4.343528 12 8 0 2.299506 -0.062892 5.722170 13 6 0 1.802033 -1.159197 6.382947 14 6 0 1.818508 -0.921112 7.874721 15 6 0 1.295055 -2.105601 8.678611 16 1 0 1.331145 -1.881901 9.746320 17 1 0 0.263460 -2.337251 8.411226 18 1 0 1.890236 -3.000786 8.494797 19 1 0 2.846410 -0.670730 8.155337 20 1 0 1.235721 -0.015480 8.067034 21 8 0 1.458829 -2.158900 5.819698 22 1 0 0.208879 -0.027650 4.052722 23 8 0 -1.079562 0.174634 1.988272 24 1 0 -0.966468 0.165005 -0.491233 25 1 0 0.639597 0.931984 -0.468797 26 1 0 0.512484 -0.825807 -0.474474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514958 0.000000 3 C 2.597234 1.501109 0.000000 4 C 3.857495 2.481779 1.396559 0.000000 5 C 4.994250 3.754759 2.397524 1.379968 0.000000 6 C 5.221675 4.289838 2.789489 2.414618 1.389165 7 C 4.379904 3.811777 2.417908 2.789028 2.398985 8 C 2.990917 2.544374 1.399136 2.416234 2.765561 9 H 2.627938 2.776412 2.159389 3.400695 3.847295 10 H 5.007284 4.689385 3.400180 3.872208 3.381943 11 H 6.283718 5.371720 3.871776 3.385228 2.138557 12 O 6.246812 4.894514 3.681938 2.414129 1.394373 13 C 6.833745 5.437318 4.385660 3.079352 2.369469 14 C 8.233714 6.793078 5.787450 4.428318 3.675041 15 C 9.136918 7.702517 6.824693 5.500715 4.899364 16 H 10.125857 8.669032 7.790062 6.435624 5.789101 17 H 8.855409 7.412593 6.724314 5.426610 5.094264 18 H 9.319990 7.957974 7.013564 5.779662 5.091700 19 H 8.752449 7.364382 6.209071 4.907332 3.900206 20 H 8.256010 6.772577 5.878786 4.485745 3.899078 21 O 6.490163 5.161634 4.231225 3.094222 2.684696 22 H 4.159760 2.653018 2.144339 1.082459 2.151851 23 O 2.375967 1.214795 2.362028 2.775953 4.154808 24 H 1.087691 2.129288 3.492573 4.610033 5.852562 25 H 1.092989 2.162863 2.883653 4.200807 5.195922 26 H 1.093122 2.160187 2.889749 4.185663 5.189917 6 7 8 9 10 6 C 0.000000 7 C 1.390307 0.000000 8 C 2.407148 1.389168 0.000000 9 H 3.382542 2.137587 1.081773 0.000000 10 H 2.146172 1.083184 2.147961 2.461733 0.000000 11 H 1.082547 2.161429 3.397058 4.287250 2.493249 12 O 2.380191 3.654747 4.157332 5.238717 4.523351 13 C 3.364015 4.586171 4.998311 6.060220 5.449108 14 C 4.580796 5.900151 6.407266 7.482885 6.699407 15 C 5.804802 7.068112 7.509711 8.557899 7.859333 16 H 6.664736 7.975885 8.469975 9.532215 8.740144 17 H 6.155253 7.321929 7.568816 8.587046 8.195005 18 H 5.818612 7.042048 7.566592 8.582749 7.748112 19 H 4.524600 5.905475 6.624661 7.697141 6.574874 20 H 4.941819 6.228833 6.622270 7.696894 7.086695 21 O 3.609839 4.619610 4.876484 5.868085 5.485037 22 H 3.400565 3.871417 3.393367 4.291379 4.954597 23 O 4.993381 4.778937 3.631877 3.979582 5.738032 24 H 6.216362 5.445353 4.057615 3.707637 6.094025 25 H 5.238507 4.261293 2.933644 2.370793 4.751668 26 H 5.252772 4.299172 2.980859 2.455728 4.803448 11 12 13 14 15 11 H 0.000000 12 O 2.581576 0.000000 13 C 3.499885 1.373313 0.000000 14 C 4.479868 2.366722 1.510744 0.000000 15 C 5.707279 3.731236 2.534321 1.524223 0.000000 16 H 6.475901 4.521094 3.472221 2.159518 1.091488 17 H 6.236688 4.068073 2.805163 2.170590 1.090571 18 H 5.639099 4.060317 2.803416 2.171332 1.090589 19 H 4.173501 2.566879 2.114401 1.094541 2.177010 20 H 4.940644 2.575320 2.113043 1.093981 2.178567 21 O 3.892280 2.260420 1.197683 2.425820 2.864096 22 H 4.282409 2.675635 3.041132 4.242270 5.186184 23 O 6.047470 5.041479 5.421795 6.652048 7.456468 24 H 7.290285 7.023169 7.528111 8.883970 9.713711 25 H 6.258109 6.486383 7.257457 8.627751 9.660830 26 H 6.271881 6.494143 6.985578 8.451263 9.275196 16 17 18 19 20 16 H 0.000000 17 H 1.769115 0.000000 18 H 1.769406 1.758881 0.000000 19 H 2.508823 3.084543 2.541390 0.000000 20 H 2.512495 2.540548 3.086005 1.741111 0.000000 21 O 3.938450 2.859499 2.837435 3.097619 3.113607 22 H 6.092190 4.932930 5.603439 4.919509 4.143580 23 O 8.380223 7.026209 7.825462 7.359387 6.507536 24 H 10.690011 9.328869 9.946443 9.486815 8.838900 25 H 10.618136 9.470174 9.867968 9.045132 8.608918 26 H 10.307772 9.016771 9.331482 8.941191 8.610289 21 22 23 24 25 21 O 0.000000 22 H 3.037566 0.000000 23 O 5.154477 2.441915 0.000000 24 H 7.149158 4.697455 2.482102 0.000000 25 H 7.054777 4.642257 3.092940 1.779946 0.000000 26 H 6.503023 4.607031 3.098485 1.780250 1.762390 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 4.343771 -0.909846 0.302646 2 6 0 2.895803 -1.150115 -0.072533 3 6 0 1.940525 0.007675 -0.055392 4 6 0 0.602577 -0.247172 -0.364136 5 6 0 -0.302949 0.794140 -0.365907 6 6 0 0.087360 2.092612 -0.063566 7 6 0 1.419305 2.350096 0.240700 8 6 0 2.344424 1.313785 0.242138 9 1 0 3.377328 1.527308 0.482447 10 1 0 1.733311 3.359602 0.476467 11 1 0 -0.652389 2.882960 -0.069006 12 8 0 -1.626314 0.593127 -0.756516 13 6 0 -2.440915 -0.121363 0.087236 14 6 0 -3.823403 -0.250916 -0.507987 15 6 0 -4.792133 -1.019775 0.382896 16 1 0 -5.772935 -1.081477 -0.092041 17 1 0 -4.436012 -2.033840 0.567815 18 1 0 -4.909331 -0.531853 1.351184 19 1 0 -4.187391 0.760443 -0.714594 20 1 0 -3.713803 -0.726260 -1.487186 21 8 0 -2.078700 -0.525487 1.154910 22 1 0 0.296188 -1.260374 -0.590556 23 8 0 2.518681 -2.255306 -0.407284 24 1 0 4.884713 -1.850207 0.224076 25 1 0 4.802676 -0.170298 -0.358491 26 1 0 4.422112 -0.529410 1.324432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3881575 0.3494255 0.2960211 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 841.1643081184 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= 1.24D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 0.005059 0.000182 -0.001919 Ang= 0.62 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) = -652.287247078 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250208 -0.001216972 -0.000052621 2 6 0.000675984 0.003360475 -0.000240754 3 6 -0.000074825 -0.000371912 -0.001138641 4 6 -0.000966127 -0.000239257 -0.000283987 5 6 0.002972860 0.001453780 -0.000783949 6 6 -0.000051721 -0.000171955 -0.000577622 7 6 -0.000207027 0.000236480 0.001012008 8 6 -0.001058995 -0.001115932 0.000071125 9 1 -0.000138545 0.000130096 0.000007984 10 1 -0.000087877 0.000074534 0.000161407 11 1 0.000191510 0.000316711 -0.000059246 12 8 -0.002118226 0.000404067 0.001471375 13 6 0.005097623 -0.001380848 0.000755511 14 6 -0.001220537 0.000321537 -0.000571712 15 6 -0.000209896 0.000003789 -0.000127295 16 1 0.000003624 0.000035879 -0.000043427 17 1 -0.000035508 -0.000055591 0.000054637 18 1 0.000029244 0.000041892 -0.000038014 19 1 -0.000106563 -0.000013545 -0.000516066 20 1 -0.000130685 0.000155462 0.000293606 21 8 -0.002561964 -0.001333844 0.000979954 22 1 0.000621045 0.000515498 -0.000341793 23 8 -0.000346385 -0.001236005 0.000020555 24 1 -0.000010289 0.000012769 -0.000064660 25 1 -0.000089348 0.000037478 0.000208364 26 1 0.000072836 0.000035414 -0.000196737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097623 RMS 0.001019106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003751442 RMS 0.000701452 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= 1.07D-04 DEPred=-1.58D-04 R=-6.78D-01 Trust test=-6.78D-01 RLast= 1.43D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00447 0.00550 0.00617 0.00683 0.00735 Eigenvalues --- 0.01397 0.01720 0.02047 0.02123 0.02137 Eigenvalues --- 0.02196 0.02215 0.02225 0.02226 0.02306 Eigenvalues --- 0.02448 0.03829 0.04557 0.05241 0.05573 Eigenvalues --- 0.05639 0.07202 0.07387 0.09690 0.13181 Eigenvalues --- 0.15468 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16018 0.16156 Eigenvalues --- 0.21423 0.21898 0.23000 0.23493 0.23761 Eigenvalues --- 0.24994 0.24998 0.25000 0.25001 0.25127 Eigenvalues --- 0.28320 0.29975 0.30849 0.31783 0.32441 Eigenvalues --- 0.34322 0.34351 0.34459 0.34475 0.34649 Eigenvalues --- 0.34730 0.34754 0.35078 0.35633 0.35775 Eigenvalues --- 0.35825 0.35892 0.42459 0.42875 0.46353 Eigenvalues --- 0.46642 0.47217 0.47625 0.48392 0.53367 Eigenvalues --- 0.97504 1.05912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.73744161D-04. EnCoef did 1 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38260 0.32629 0.29111 Iteration 1 RMS(Cart)= 0.01587072 RMS(Int)= 0.00010946 Iteration 2 RMS(Cart)= 0.00022150 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86286 0.00009 0.00017 0.00003 0.00020 2.86306 R2 2.05544 0.00003 0.00002 0.00004 0.00005 2.05549 R3 2.06545 -0.00009 0.00005 -0.00006 -0.00001 2.06544 R4 2.06570 0.00007 0.00002 -0.00001 0.00001 2.06571 R5 2.83668 0.00018 -0.00040 0.00047 0.00007 2.83675 R6 2.29563 0.00022 0.00013 0.00005 0.00017 2.29581 R7 2.63911 0.00059 0.00043 0.00042 0.00085 2.63996 R8 2.64398 -0.00111 -0.00146 -0.00031 -0.00178 2.64221 R9 2.60776 0.00172 0.00501 -0.00144 0.00357 2.61134 R10 2.04555 -0.00070 -0.00178 0.00016 -0.00162 2.04393 R11 2.62514 -0.00037 -0.00144 0.00067 -0.00077 2.62437 R12 2.63498 0.00224 0.00121 0.00152 0.00273 2.63771 R13 2.62730 -0.00047 -0.00053 -0.00020 -0.00074 2.62656 R14 2.04572 0.00011 0.00034 -0.00014 0.00020 2.04592 R15 2.62515 0.00069 0.00042 0.00041 0.00083 2.62597 R16 2.04692 -0.00015 -0.00014 -0.00011 -0.00025 2.04667 R17 2.04425 -0.00001 0.00002 -0.00003 -0.00000 2.04425 R18 2.59518 0.00184 0.00057 0.00130 0.00187 2.59705 R19 2.85489 -0.00088 -0.00083 -0.00083 -0.00167 2.85322 R20 2.26329 0.00139 0.00030 0.00049 0.00079 2.26408 R21 2.88036 -0.00003 -0.00018 0.00006 -0.00012 2.88025 R22 2.06838 -0.00024 -0.00020 -0.00003 -0.00023 2.06815 R23 2.06732 0.00025 0.00026 0.00002 0.00028 2.06761 R24 2.06261 -0.00003 0.00000 -0.00005 -0.00005 2.06256 R25 2.06088 0.00003 0.00002 0.00003 0.00005 2.06093 R26 2.06091 -0.00001 -0.00004 0.00002 -0.00002 2.06089 A1 1.89688 0.00009 0.00021 0.00015 0.00037 1.89725 A2 1.93779 -0.00038 -0.00094 0.00009 -0.00085 1.93693 A3 1.93391 0.00035 0.00089 -0.00019 0.00069 1.93460 A4 1.90972 0.00003 0.00043 -0.00053 -0.00011 1.90961 A5 1.91003 -0.00008 -0.00052 0.00046 -0.00006 1.90997 A6 1.87532 0.00001 -0.00007 0.00002 -0.00005 1.87527 A7 2.07497 0.00024 0.00024 0.00035 0.00056 2.07553 A8 2.10510 -0.00023 -0.00030 -0.00018 -0.00051 2.10460 A9 2.10283 0.00001 0.00018 0.00007 0.00022 2.10305 A10 2.05602 0.00061 0.00227 -0.00014 0.00212 2.05814 A11 2.13972 0.00007 0.00069 -0.00025 0.00043 2.14015 A12 2.08739 -0.00068 -0.00293 0.00040 -0.00251 2.08488 A13 2.08431 0.00068 0.00344 -0.00047 0.00300 2.08730 A14 2.08084 -0.00041 -0.00078 -0.00035 -0.00112 2.07973 A15 2.11801 -0.00028 -0.00267 0.00080 -0.00186 2.11615 A16 2.11844 -0.00062 -0.00218 0.00031 -0.00185 2.11659 A17 2.11105 -0.00051 0.00027 -0.00276 -0.00250 2.10855 A18 2.05147 0.00114 0.00180 0.00278 0.00458 2.05605 A19 2.08278 -0.00030 -0.00195 0.00037 -0.00156 2.08122 A20 2.08212 0.00032 0.00435 -0.00154 0.00280 2.08492 A21 2.11828 -0.00001 -0.00241 0.00117 -0.00124 2.11704 A22 2.09447 0.00082 0.00386 -0.00079 0.00309 2.09756 A23 2.09204 -0.00051 -0.00287 0.00065 -0.00223 2.08981 A24 2.09667 -0.00030 -0.00099 0.00013 -0.00086 2.09581 A25 2.09894 0.00011 -0.00032 0.00017 -0.00013 2.09880 A26 2.10265 -0.00020 0.00065 -0.00080 -0.00015 2.10250 A27 2.08157 0.00009 -0.00033 0.00064 0.00031 2.08187 A28 2.05539 0.00375 0.01464 -0.00139 0.01325 2.06864 A29 1.92342 -0.00137 -0.00459 0.00025 -0.00426 1.91916 A30 2.14582 0.00294 0.00849 0.00063 0.00920 2.15502 A31 2.21310 -0.00151 -0.00350 -0.00073 -0.00415 2.20896 A32 1.97640 -0.00011 -0.00019 -0.00024 -0.00042 1.97598 A33 1.87491 -0.00039 -0.00117 -0.00008 -0.00125 1.87367 A34 1.87364 0.00032 0.00085 -0.00040 0.00046 1.87410 A35 1.94450 0.00039 0.00061 0.00039 0.00100 1.94550 A36 1.94728 -0.00020 -0.00004 0.00006 0.00003 1.94731 A37 1.83988 -0.00001 -0.00009 0.00026 0.00017 1.84005 A38 1.92335 -0.00007 -0.00036 -0.00004 -0.00040 1.92295 A39 1.93972 0.00014 0.00045 0.00008 0.00053 1.94025 A40 1.94074 -0.00010 -0.00021 -0.00004 -0.00025 1.94049 A41 1.89088 -0.00003 0.00000 0.00000 0.00001 1.89089 A42 1.89131 0.00006 0.00006 -0.00003 0.00003 1.89135 A43 1.87607 -0.00001 0.00007 0.00002 0.00009 1.87616 D1 -3.13080 -0.00043 -0.00546 -0.01004 -0.01550 3.13688 D2 -0.01431 0.00054 0.01403 0.00078 0.01480 0.00050 D3 -1.02948 -0.00058 -0.00538 -0.01055 -0.01592 -1.04540 D4 2.08702 0.00040 0.01411 0.00028 0.01438 2.10141 D5 1.05306 -0.00060 -0.00550 -0.01059 -0.01608 1.03697 D6 -2.11363 0.00038 0.01399 0.00024 0.01422 -2.09941 D7 -3.10708 0.00044 -0.00913 0.01314 0.00401 -3.10307 D8 0.04570 0.00034 -0.01390 0.01279 -0.00110 0.04460 D9 0.05957 -0.00054 -0.02858 0.00233 -0.02626 0.03331 D10 -3.07083 -0.00064 -0.03336 0.00199 -0.03137 -3.10220 D11 -3.13511 -0.00002 -0.00274 0.00014 -0.00262 -3.13773 D12 0.01392 -0.00013 -0.01098 0.00324 -0.00775 0.00618 D13 -0.00436 0.00008 0.00189 0.00046 0.00235 -0.00202 D14 -3.13851 -0.00003 -0.00635 0.00357 -0.00279 -3.14130 D15 3.13867 -0.00023 -0.00733 0.00114 -0.00619 3.13247 D16 -0.01052 0.00011 0.00207 0.00225 0.00431 -0.00621 D17 0.00846 -0.00034 -0.01219 0.00079 -0.01141 -0.00295 D18 -3.14073 0.00000 -0.00279 0.00190 -0.00090 3.14155 D19 -0.00271 0.00020 0.00970 -0.00183 0.00787 0.00516 D20 3.06551 0.00032 0.00806 0.00377 0.01182 3.07733 D21 3.13128 0.00032 0.01811 -0.00501 0.01311 -3.13880 D22 -0.08369 0.00044 0.01647 0.00060 0.01706 -0.06663 D23 0.00569 -0.00023 -0.01085 0.00192 -0.00894 -0.00325 D24 -3.13502 -0.00025 -0.01612 0.00475 -0.01137 3.13680 D25 -3.06494 -0.00029 -0.00921 -0.00328 -0.01250 -3.07744 D26 0.07753 -0.00030 -0.01448 -0.00044 -0.01493 0.06260 D27 1.24377 0.00027 -0.01307 0.01042 -0.00265 1.24112 D28 -1.96846 0.00032 -0.01482 0.01573 0.00091 -1.96754 D29 -0.00154 -0.00002 0.00039 -0.00063 -0.00026 -0.00180 D30 3.14021 0.00002 0.00144 -0.00048 0.00093 3.14114 D31 3.13916 -0.00001 0.00574 -0.00353 0.00221 3.14137 D32 -0.00228 0.00003 0.00679 -0.00338 0.00341 0.00113 D33 -0.00549 0.00030 0.01108 -0.00070 0.01037 0.00488 D34 -3.13958 -0.00003 0.00180 -0.00179 -0.00001 -3.13959 D35 3.13595 0.00026 0.01002 -0.00085 0.00917 -3.13807 D36 0.00186 -0.00007 0.00074 -0.00194 -0.00121 0.00065 D37 -3.12873 0.00098 0.01557 0.00202 0.01758 -3.11114 D38 0.05425 -0.00064 -0.01243 -0.00157 -0.01400 0.04025 D39 -3.12905 -0.00100 -0.02078 0.00207 -0.01871 3.13542 D40 -0.97448 -0.00087 -0.02097 0.00236 -0.01862 -0.99310 D41 0.99693 -0.00091 -0.02123 0.00244 -0.01879 0.97814 D42 -0.03083 0.00083 0.00860 0.00588 0.01448 -0.01635 D43 2.12375 0.00096 0.00841 0.00616 0.01457 2.13832 D44 -2.18803 0.00092 0.00816 0.00624 0.01440 -2.17363 D45 3.13917 -0.00018 -0.00135 0.00055 -0.00081 3.13836 D46 -1.04766 -0.00017 -0.00130 0.00058 -0.00072 -1.04838 D47 1.04160 -0.00015 -0.00106 0.00063 -0.00042 1.04118 D48 1.02334 0.00012 -0.00014 0.00053 0.00039 1.02373 D49 3.11971 0.00013 -0.00009 0.00056 0.00048 3.12018 D50 -1.07422 0.00015 0.00016 0.00062 0.00077 -1.07345 D51 -1.02780 0.00001 -0.00040 -0.00010 -0.00050 -1.02830 D52 1.06856 0.00003 -0.00035 -0.00006 -0.00041 1.06815 D53 -3.12536 0.00005 -0.00010 -0.00001 -0.00011 -3.12548 Item Value Threshold Converged? Maximum Force 0.003751 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.048372 0.001800 NO RMS Displacement 0.015868 0.001200 NO Predicted change in Energy=-1.870989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040398 0.092978 -0.099313 2 6 0 -0.014108 0.090840 1.414771 3 6 0 1.270385 0.008771 2.187284 4 6 0 1.193444 -0.039172 3.581345 5 6 0 2.354766 -0.110451 4.326856 6 6 0 3.602563 -0.129448 3.717520 7 6 0 3.681883 -0.079560 2.330764 8 6 0 2.523090 -0.013670 1.566657 9 1 0 2.601684 0.022690 0.488356 10 1 0 4.650908 -0.093496 1.847241 11 1 0 4.493587 -0.181274 4.330321 12 8 0 2.311751 -0.082618 5.721731 13 6 0 1.818964 -1.180673 6.385163 14 6 0 1.821115 -0.927393 7.873628 15 6 0 1.278900 -2.099373 8.683275 16 1 0 1.305936 -1.865244 9.748986 17 1 0 0.248162 -2.325132 8.407570 18 1 0 1.868471 -3.001195 8.514511 19 1 0 2.848218 -0.682709 8.161620 20 1 0 1.243960 -0.014888 8.050673 21 8 0 1.459410 -2.180681 5.831856 22 1 0 0.221925 -0.021821 4.056438 23 8 0 -1.079878 0.149037 1.995031 24 1 0 -0.974990 0.152171 -0.484822 25 1 0 0.619407 0.943167 -0.468824 26 1 0 0.518713 -0.816310 -0.472598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515066 0.000000 3 C 2.597784 1.501144 0.000000 4 C 3.859303 2.483773 1.397006 0.000000 5 C 4.998865 3.759298 2.401638 1.381860 0.000000 6 C 5.225582 4.293192 2.792809 2.414653 1.388758 7 C 4.381262 3.811618 2.417377 2.785303 2.397201 8 C 2.991754 2.543888 1.398196 2.414037 2.767020 9 H 2.628779 2.775834 2.158449 3.399051 3.848737 10 H 5.008059 4.688645 3.399121 3.868349 3.379504 11 H 6.287111 5.375295 3.875275 3.387049 2.139996 12 O 6.250955 4.897920 3.685800 2.415317 1.395816 13 C 6.843531 5.448091 4.397489 3.091229 2.380985 14 C 8.232855 6.791294 5.789147 4.427934 3.678555 15 C 9.136419 7.700654 6.829514 5.502856 4.908329 16 H 10.120534 8.661866 7.790541 6.433272 5.794725 17 H 8.846326 7.403037 6.721905 5.423248 5.098512 18 H 9.333473 7.969385 7.032169 5.793562 5.111686 19 H 8.759484 7.369618 6.217749 4.912366 3.908502 20 H 8.239081 6.754932 5.863496 4.469679 3.887137 21 O 6.508601 5.180898 4.255859 3.117947 2.711557 22 H 4.161298 2.654583 2.143349 1.081602 2.151742 23 O 2.375802 1.214888 2.362281 2.778454 4.159509 24 H 1.087719 2.129673 3.493196 4.612204 5.857344 25 H 1.092983 2.162344 2.889943 4.206944 5.207698 26 H 1.093129 2.160782 2.884569 4.182542 5.186915 6 7 8 9 10 6 C 0.000000 7 C 1.389918 0.000000 8 C 2.409332 1.389605 0.000000 9 H 3.384140 2.138166 1.081772 0.000000 10 H 2.144356 1.083051 2.147722 2.461582 0.000000 11 H 1.082652 2.160425 3.398351 4.287376 2.489607 12 O 2.384376 3.657311 4.161017 5.242458 4.525864 13 C 3.376776 4.595766 5.007564 6.069025 5.458443 14 C 4.591677 5.908012 6.411360 7.486934 6.709728 15 C 5.825696 7.085786 7.519603 8.567941 7.881963 16 H 6.683267 7.991483 8.477045 9.539524 8.761592 17 H 6.170057 7.332162 7.570750 8.588672 8.209890 18 H 5.853641 7.075530 7.591212 8.608173 7.787756 19 H 4.541493 5.920951 6.636781 7.709562 6.593045 20 H 4.934809 6.218119 6.608981 7.683323 7.077855 21 O 3.642948 4.648842 4.900946 5.891742 5.515356 22 H 3.399288 3.866858 3.390345 4.289107 4.949907 23 O 4.996976 4.779051 3.631990 3.979940 5.737819 24 H 6.220368 5.446805 4.058649 3.708967 6.095047 25 H 5.251209 4.273455 2.946647 2.385978 4.763594 26 H 5.247761 4.290371 2.969902 2.442565 4.793658 11 12 13 14 15 11 H 0.000000 12 O 2.589626 0.000000 13 C 3.517781 1.374302 0.000000 14 C 4.500424 2.363266 1.509862 0.000000 15 C 5.741213 3.728917 2.533180 1.524160 0.000000 16 H 6.508363 4.517543 3.470898 2.159153 1.091460 17 H 6.264481 4.062142 2.804877 2.170933 1.090596 18 H 5.687761 4.063767 2.801941 2.171088 1.090577 19 H 4.199706 2.569234 2.112612 1.094417 2.177572 20 H 4.942547 2.562954 2.112725 1.094130 2.178643 21 O 3.931725 2.267262 1.198100 2.422889 2.858284 22 H 4.283402 2.672877 3.052283 4.236556 5.180834 23 O 6.051958 5.044314 5.426294 6.643219 7.439879 24 H 7.293978 7.027026 7.535207 8.879602 9.705847 25 H 6.269404 6.499172 7.275079 8.633632 9.667104 26 H 6.266652 6.490224 6.989442 8.447963 9.276538 16 17 18 19 20 16 H 0.000000 17 H 1.769118 0.000000 18 H 1.769395 1.758948 0.000000 19 H 2.509332 3.085179 2.541615 0.000000 20 H 2.512355 2.540908 3.085966 1.741246 0.000000 21 O 3.932806 2.849964 2.834998 3.098468 3.108090 22 H 6.080986 4.923239 5.609117 4.917998 4.122925 23 O 8.359022 7.000419 7.817950 7.358570 6.488289 24 H 10.677237 9.311700 9.950727 9.490779 8.820788 25 H 10.618951 9.466254 9.890321 9.060664 8.595915 26 H 10.305375 9.011500 9.346854 8.943945 8.591531 21 22 23 24 25 21 O 0.000000 22 H 3.056821 0.000000 23 O 5.157208 2.444030 0.000000 24 H 7.160231 4.699566 2.482072 0.000000 25 H 7.082555 4.644049 3.096577 1.779897 0.000000 26 H 6.518631 4.607761 3.094604 1.780239 1.762360 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 4.343221 -0.924593 0.293946 2 6 0 2.894461 -1.155178 -0.084672 3 6 0 1.944355 0.006803 -0.061614 4 6 0 0.603725 -0.238145 -0.368757 5 6 0 -0.299877 0.807321 -0.362381 6 6 0 0.099041 2.103133 -0.061744 7 6 0 1.432746 2.349836 0.241968 8 6 0 2.352617 1.308287 0.245652 9 1 0 3.386627 1.516421 0.485934 10 1 0 1.752656 3.357467 0.477207 11 1 0 -0.632834 2.900899 -0.069714 12 8 0 -1.628734 0.606074 -0.739132 13 6 0 -2.448605 -0.107124 0.102216 14 6 0 -3.821950 -0.243848 -0.510083 15 6 0 -4.792309 -1.032895 0.361049 16 1 0 -5.767122 -1.098447 -0.125499 17 1 0 -4.428390 -2.045610 0.538169 18 1 0 -4.924907 -0.557384 1.333502 19 1 0 -4.192778 0.766461 -0.708857 20 1 0 -3.696664 -0.706643 -1.493569 21 8 0 -2.095051 -0.533801 1.164473 22 1 0 0.293077 -1.246775 -0.605461 23 8 0 2.505915 -2.263163 -0.396686 24 1 0 4.876404 -1.870191 0.225434 25 1 0 4.810445 -0.194990 -0.372382 26 1 0 4.421899 -0.535675 1.312515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3804878 0.3491488 0.2953375 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 840.4565909404 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= 1.26D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001715 0.000145 0.000873 Ang= -0.22 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) = -652.287437419 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000000268 0.000080758 0.000007336 2 6 0.000005604 -0.000650090 -0.000054493 3 6 0.000061325 0.000212382 -0.000293891 4 6 -0.000076921 0.000001383 0.000258809 5 6 0.000572519 0.000025935 -0.000347067 6 6 0.000015123 -0.000122104 -0.000225800 7 6 0.000016277 -0.000005903 0.000281681 8 6 -0.000267874 -0.000065418 0.000040197 9 1 -0.000024205 0.000035184 -0.000004579 10 1 -0.000016376 0.000008470 0.000020142 11 1 0.000023377 0.000042909 0.000012105 12 8 -0.000569051 0.000192535 0.000323032 13 6 0.000503462 -0.000263583 0.000082318 14 6 -0.000017649 -0.000016601 -0.000107376 15 6 -0.000029781 0.000006335 0.000002005 16 1 0.000002176 0.000003071 0.000000695 17 1 0.000009901 -0.000000378 -0.000001292 18 1 0.000005801 0.000004382 -0.000001689 19 1 -0.000035676 0.000034729 -0.000024755 20 1 -0.000039533 0.000016149 0.000034001 21 8 -0.000204405 -0.000019174 0.000004651 22 1 0.000053748 0.000098205 -0.000030426 23 8 -0.000000338 0.000272193 0.000027464 24 1 0.000004564 0.000030473 0.000003306 25 1 -0.000022592 0.000043978 -0.000052607 26 1 0.000030793 0.000034180 0.000046235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650090 RMS 0.000170705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394042 RMS 0.000085647 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= -1.90D-04 DEPred=-1.87D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 4.2426D-01 2.5837D-01 Trust test= 1.02D+00 RLast= 8.61D-02 DXMaxT set to 2.58D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00447 0.00535 0.00618 0.00719 0.00826 Eigenvalues --- 0.01418 0.01711 0.02055 0.02140 0.02145 Eigenvalues --- 0.02189 0.02214 0.02225 0.02226 0.02271 Eigenvalues --- 0.02538 0.03839 0.04628 0.05241 0.05572 Eigenvalues --- 0.05641 0.07203 0.07381 0.09689 0.13164 Eigenvalues --- 0.15661 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16185 Eigenvalues --- 0.21733 0.21897 0.23231 0.23508 0.24041 Eigenvalues --- 0.24626 0.25000 0.25000 0.25002 0.25027 Eigenvalues --- 0.28509 0.29975 0.30850 0.31740 0.32455 Eigenvalues --- 0.34322 0.34343 0.34459 0.34483 0.34650 Eigenvalues --- 0.34731 0.34754 0.35079 0.35631 0.35776 Eigenvalues --- 0.35829 0.35873 0.42475 0.42898 0.46232 Eigenvalues --- 0.46548 0.46876 0.47267 0.48367 0.52168 Eigenvalues --- 0.97501 1.05741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.05476582D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00344 0.38008 0.58581 0.03067 Iteration 1 RMS(Cart)= 0.00481319 RMS(Int)= 0.00003035 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00002603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86306 -0.00000 -0.00009 0.00010 0.00001 2.86307 R2 2.05549 -0.00000 -0.00005 0.00005 0.00001 2.05550 R3 2.06544 0.00004 0.00003 0.00001 0.00004 2.06548 R4 2.06571 -0.00003 0.00003 -0.00007 -0.00004 2.06567 R5 2.83675 -0.00001 -0.00043 0.00050 0.00008 2.83683 R6 2.29581 0.00003 -0.00008 0.00011 0.00003 2.29583 R7 2.63996 0.00014 -0.00058 0.00084 0.00025 2.64021 R8 2.64221 -0.00023 0.00080 -0.00115 -0.00034 2.64186 R9 2.61134 0.00006 -0.00005 -0.00006 -0.00011 2.61123 R10 2.04393 -0.00006 0.00042 -0.00052 -0.00010 2.04383 R11 2.62437 -0.00005 -0.00024 0.00031 0.00007 2.62444 R12 2.63771 0.00032 -0.00212 0.00282 0.00070 2.63841 R13 2.62656 -0.00017 0.00037 -0.00060 -0.00023 2.62634 R14 2.04592 0.00002 0.00002 -0.00002 0.00000 2.04592 R15 2.62597 0.00017 -0.00056 0.00083 0.00027 2.62624 R16 2.04667 -0.00002 0.00017 -0.00023 -0.00006 2.04661 R17 2.04425 0.00000 0.00002 -0.00002 -0.00000 2.04425 R18 2.59705 0.00011 -0.00170 0.00212 0.00042 2.59747 R19 2.85322 -0.00009 0.00123 -0.00158 -0.00035 2.85287 R20 2.26408 0.00007 -0.00063 0.00079 0.00016 2.26424 R21 2.88025 -0.00001 -0.00001 0.00001 -0.00000 2.88024 R22 2.06815 -0.00003 0.00005 -0.00010 -0.00005 2.06810 R23 2.06761 0.00004 -0.00005 0.00011 0.00006 2.06767 R24 2.06256 0.00000 0.00006 -0.00007 -0.00001 2.06255 R25 2.06093 -0.00001 -0.00003 0.00003 -0.00000 2.06092 R26 2.06089 -0.00000 -0.00001 0.00002 0.00000 2.06089 A1 1.89725 -0.00000 -0.00025 0.00028 0.00003 1.89728 A2 1.93693 0.00006 -0.00007 0.00022 0.00015 1.93708 A3 1.93460 -0.00005 0.00021 -0.00037 -0.00016 1.93444 A4 1.90961 -0.00004 0.00048 -0.00075 -0.00027 1.90935 A5 1.90997 0.00004 -0.00037 0.00061 0.00024 1.91021 A6 1.87527 -0.00000 -0.00000 0.00001 0.00000 1.87527 A7 2.07553 0.00002 -0.00041 0.00046 0.00010 2.07563 A8 2.10460 0.00001 0.00034 -0.00046 -0.00006 2.10454 A9 2.10305 -0.00002 -0.00011 0.00002 -0.00004 2.10301 A10 2.05814 0.00008 -0.00058 0.00077 0.00019 2.05833 A11 2.14015 0.00003 0.00010 -0.00009 0.00001 2.14017 A12 2.08488 -0.00011 0.00046 -0.00067 -0.00020 2.08468 A13 2.08730 0.00005 -0.00058 0.00069 0.00013 2.08743 A14 2.07973 -0.00003 0.00071 -0.00089 -0.00017 2.07955 A15 2.11615 -0.00001 -0.00015 0.00019 0.00005 2.11620 A16 2.11659 0.00002 0.00038 -0.00034 0.00004 2.11664 A17 2.10855 -0.00039 0.00240 -0.00384 -0.00144 2.10711 A18 2.05605 0.00037 -0.00301 0.00453 0.00151 2.05756 A19 2.08122 -0.00009 0.00013 -0.00031 -0.00017 2.08105 A20 2.08492 0.00005 0.00046 -0.00054 -0.00008 2.08484 A21 2.11704 0.00004 -0.00060 0.00085 0.00026 2.11730 A22 2.09756 0.00010 -0.00032 0.00045 0.00014 2.09769 A23 2.08981 -0.00006 0.00017 -0.00023 -0.00007 2.08974 A24 2.09581 -0.00004 0.00015 -0.00022 -0.00007 2.09575 A25 2.09880 0.00003 -0.00010 0.00015 0.00007 2.09887 A26 2.10250 -0.00004 0.00071 -0.00097 -0.00026 2.10225 A27 2.08187 0.00001 -0.00062 0.00080 0.00019 2.08206 A28 2.06864 -0.00003 -0.00313 0.00334 0.00021 2.06885 A29 1.91916 -0.00009 0.00118 -0.00161 -0.00027 1.91889 A30 2.15502 0.00011 -0.00356 0.00407 0.00066 2.15569 A31 2.20896 -0.00002 0.00196 -0.00247 -0.00035 2.20860 A32 1.97598 0.00001 0.00035 -0.00040 -0.00004 1.97594 A33 1.87367 -0.00001 0.00003 -0.00007 -0.00004 1.87363 A34 1.87410 0.00002 0.00061 -0.00067 -0.00006 1.87404 A35 1.94550 0.00002 -0.00056 0.00077 0.00021 1.94571 A36 1.94731 -0.00003 -0.00015 0.00007 -0.00009 1.94722 A37 1.84005 -0.00001 -0.00029 0.00029 0.00001 1.84006 A38 1.92295 -0.00000 0.00017 -0.00020 -0.00003 1.92292 A39 1.94025 0.00000 -0.00018 0.00023 0.00005 1.94029 A40 1.94049 -0.00001 0.00006 -0.00010 -0.00005 1.94044 A41 1.89089 0.00000 -0.00003 0.00005 0.00002 1.89091 A42 1.89135 0.00000 0.00003 -0.00003 -0.00001 1.89134 A43 1.87616 0.00000 -0.00004 0.00006 0.00002 1.87617 D1 3.13688 0.00008 0.00564 -0.00358 0.00206 3.13894 D2 0.00050 -0.00009 0.00162 -0.00844 -0.00682 -0.00632 D3 -1.04540 0.00006 0.00603 -0.00418 0.00185 -1.04355 D4 2.10141 -0.00011 0.00201 -0.00904 -0.00703 2.09438 D5 1.03697 0.00006 0.00612 -0.00428 0.00184 1.03881 D6 -2.09941 -0.00011 0.00210 -0.00914 -0.00704 -2.10644 D7 -3.10307 -0.00006 -0.00561 0.00382 -0.00179 -3.10486 D8 0.04460 -0.00007 -0.00357 0.00117 -0.00240 0.04220 D9 0.03331 0.00012 -0.00160 0.00868 0.00708 0.04039 D10 -3.10220 0.00010 0.00044 0.00602 0.00646 -3.09573 D11 -3.13773 -0.00002 0.00097 -0.00152 -0.00056 -3.13829 D12 0.00618 -0.00003 0.00008 -0.00045 -0.00037 0.00581 D13 -0.00202 -0.00001 -0.00101 0.00105 0.00003 -0.00199 D14 -3.14130 -0.00002 -0.00190 0.00212 0.00023 -3.14107 D15 3.13247 -0.00000 0.00103 -0.00096 0.00007 3.13254 D16 -0.00621 0.00003 -0.00335 0.00463 0.00128 -0.00494 D17 -0.00295 -0.00002 0.00311 -0.00366 -0.00056 -0.00351 D18 3.14155 0.00002 -0.00128 0.00193 0.00065 -3.14098 D19 0.00516 0.00002 -0.00133 0.00169 0.00035 0.00551 D20 3.07733 0.00007 -0.00533 0.00782 0.00250 3.07983 D21 -3.13880 0.00004 -0.00043 0.00058 0.00016 -3.13864 D22 -0.06663 0.00008 -0.00442 0.00672 0.00230 -0.06432 D23 -0.00325 -0.00002 0.00158 -0.00179 -0.00021 -0.00346 D24 3.13680 -0.00003 0.00005 0.00005 0.00011 3.13690 D25 -3.07744 -0.00003 0.00525 -0.00743 -0.00219 -3.07963 D26 0.06260 -0.00004 0.00372 -0.00559 -0.00187 0.06073 D27 1.24112 0.00019 -0.00960 0.01610 0.00650 1.24762 D28 -1.96754 0.00022 -0.01333 0.02186 0.00852 -1.95902 D29 -0.00180 -0.00001 0.00054 -0.00085 -0.00032 -0.00212 D30 3.14114 -0.00001 0.00004 -0.00022 -0.00019 3.14095 D31 3.14137 0.00000 0.00209 -0.00273 -0.00064 3.14073 D32 0.00113 0.00001 0.00159 -0.00210 -0.00051 0.00061 D33 0.00488 0.00002 -0.00287 0.00357 0.00070 0.00558 D34 -3.13959 -0.00001 0.00147 -0.00195 -0.00049 -3.14008 D35 -3.13807 0.00002 -0.00237 0.00294 0.00057 -3.13749 D36 0.00065 -0.00001 0.00197 -0.00259 -0.00062 0.00003 D37 -3.11114 0.00007 0.00240 0.00080 0.00316 -3.10798 D38 0.04025 -0.00006 -0.00404 0.00106 -0.00295 0.03730 D39 3.13542 -0.00006 -0.00619 0.00512 -0.00108 3.13434 D40 -0.99310 -0.00004 -0.00664 0.00579 -0.00087 -0.99396 D41 0.97814 -0.00005 -0.00667 0.00578 -0.00090 0.97724 D42 -0.01635 0.00008 0.00037 0.00489 0.00527 -0.01108 D43 2.13832 0.00010 -0.00009 0.00556 0.00548 2.14380 D44 -2.17363 0.00009 -0.00011 0.00555 0.00545 -2.16818 D45 3.13836 -0.00000 -0.00058 0.00086 0.00028 3.13864 D46 -1.04838 0.00000 -0.00063 0.00094 0.00032 -1.04806 D47 1.04118 0.00000 -0.00077 0.00110 0.00034 1.04152 D48 1.02373 -0.00000 -0.00046 0.00066 0.00020 1.02393 D49 3.12018 -0.00000 -0.00051 0.00075 0.00024 3.12042 D50 -1.07345 -0.00000 -0.00065 0.00091 0.00026 -1.07319 D51 -1.02830 0.00000 0.00036 -0.00025 0.00011 -1.02819 D52 1.06815 0.00001 0.00031 -0.00017 0.00015 1.06830 D53 -3.12548 0.00001 0.00017 -0.00001 0.00017 -3.12531 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.019051 0.001800 NO RMS Displacement 0.004813 0.001200 NO Predicted change in Energy=-9.550019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039885 0.093079 -0.099108 2 6 0 -0.014382 0.091280 1.414990 3 6 0 1.270175 0.009083 2.187462 4 6 0 1.193660 -0.036343 3.581766 5 6 0 2.354994 -0.108324 4.327087 6 6 0 3.602683 -0.130089 3.717539 7 6 0 3.681569 -0.082547 2.330797 8 6 0 2.522571 -0.016610 1.566748 9 1 0 2.600790 0.018375 0.488375 10 1 0 4.650412 -0.098465 1.847040 11 1 0 4.493686 -0.182500 4.330322 12 8 0 2.310132 -0.080855 5.722282 13 6 0 1.823289 -1.182018 6.385408 14 6 0 1.818223 -0.926550 7.873303 15 6 0 1.280719 -2.100908 8.682645 16 1 0 1.301970 -1.864922 9.748071 17 1 0 0.252640 -2.334102 8.403235 18 1 0 1.877085 -2.998951 8.517643 19 1 0 2.842554 -0.674463 8.164661 20 1 0 1.234227 -0.017681 8.046781 21 8 0 1.467569 -2.183597 5.832280 22 1 0 0.222306 -0.016693 4.056988 23 8 0 -1.079525 0.159118 1.995385 24 1 0 -0.975417 0.154542 -0.484496 25 1 0 0.620581 0.941976 -0.468999 26 1 0 0.516269 -0.817290 -0.472163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515071 0.000000 3 C 2.597898 1.501185 0.000000 4 C 3.859635 2.484063 1.397140 0.000000 5 C 4.999149 3.759533 2.401793 1.381803 0.000000 6 C 5.225910 4.293472 2.793045 2.414667 1.388795 7 C 4.381456 3.811689 2.417388 2.785094 2.397006 8 C 2.991795 2.543777 1.398014 2.413853 2.766941 9 H 2.628489 2.775438 2.158129 3.398834 3.848659 10 H 5.008108 4.688600 3.399038 3.868108 3.379301 11 H 6.287459 5.375573 3.875509 3.387014 2.139980 12 O 6.250828 4.897525 3.685722 2.414601 1.396186 13 C 6.845097 5.450081 4.398568 3.093447 2.381641 14 C 8.231736 6.790010 5.788312 4.427171 3.678759 15 C 9.136325 7.700765 6.829317 5.503542 4.908701 16 H 10.118971 8.660240 7.789461 6.432632 5.794961 17 H 8.844564 7.401983 6.720248 5.423264 5.097938 18 H 9.337256 7.973384 7.034756 5.797155 5.113207 19 H 8.759792 7.369295 6.218240 4.912125 3.909630 20 H 8.233726 6.749189 5.859490 4.465239 3.885931 21 O 6.511751 5.184949 4.258111 3.122586 2.712912 22 H 4.161546 2.654776 2.143320 1.081550 2.151675 23 O 2.375782 1.214903 2.362306 2.778881 4.159840 24 H 1.087722 2.129704 3.493309 4.612572 5.857650 25 H 1.093002 2.162470 2.889473 4.206451 5.207088 26 H 1.093107 2.160656 2.885285 4.183667 5.188095 6 7 8 9 10 6 C 0.000000 7 C 1.389797 0.000000 8 C 2.409445 1.389747 0.000000 9 H 3.384277 2.138408 1.081772 0.000000 10 H 2.144178 1.083019 2.147783 2.461823 0.000000 11 H 1.082652 2.160468 3.398552 4.287652 2.489641 12 O 2.385814 3.658279 4.161456 5.242910 4.527109 13 C 3.374955 4.593681 5.006661 6.067986 5.455593 14 C 4.592279 5.907941 6.410674 7.486152 6.709908 15 C 5.824768 7.084055 7.518144 8.566213 7.879727 16 H 6.683580 7.990951 8.475858 9.538119 8.761206 17 H 6.167351 7.328135 7.567094 8.584462 8.205009 18 H 5.852270 7.073799 7.591176 8.607970 7.784671 19 H 4.544341 5.923536 6.638345 7.711280 6.596398 20 H 4.936047 6.218212 6.606865 7.681035 7.079098 21 O 3.639744 4.645061 4.899350 5.889838 5.510027 22 H 3.399270 3.866597 3.390061 4.288755 4.949614 23 O 4.997252 4.779008 3.631763 3.979398 5.737641 24 H 6.220701 5.446982 4.058671 3.708676 6.095082 25 H 5.250654 4.272957 2.946306 2.385547 4.762993 26 H 5.248980 4.291335 2.970436 2.442580 4.794428 11 12 13 14 15 11 H 0.000000 12 O 2.591485 0.000000 13 C 3.514745 1.374523 0.000000 14 C 4.501603 2.363064 1.509676 0.000000 15 C 5.739875 3.728814 2.532990 1.524159 0.000000 16 H 6.509194 4.517330 3.470682 2.159123 1.091455 17 H 6.261349 4.061762 2.804615 2.170964 1.090594 18 H 5.684423 4.064094 2.801886 2.171056 1.090578 19 H 4.203620 2.569253 2.112405 1.094390 2.177701 20 H 4.946039 2.562198 2.112542 1.094161 2.178604 21 O 3.926532 2.267937 1.198186 2.422581 2.857679 22 H 4.283326 2.671391 3.056577 4.235452 5.182749 23 O 6.052215 5.043522 5.431139 6.642706 7.442977 24 H 7.294323 7.026687 7.537555 8.878401 9.706373 25 H 6.268881 6.498671 7.276040 8.632483 9.666826 26 H 6.267907 6.490872 6.990537 8.447119 9.275913 16 17 18 19 20 16 H 0.000000 17 H 1.769126 0.000000 18 H 1.769388 1.758958 0.000000 19 H 2.509537 3.085284 2.541648 0.000000 20 H 2.512225 2.540941 3.085927 1.741255 0.000000 21 O 3.932225 2.847546 2.836138 3.099689 3.106389 22 H 6.080300 4.925563 5.615122 4.916435 4.116118 23 O 8.358971 7.003667 7.826544 7.357820 6.481057 24 H 10.675681 9.310921 9.955892 9.490631 8.814470 25 H 10.617509 9.464915 9.892899 9.060361 8.591625 26 H 10.303787 9.007936 9.350298 8.945766 8.586457 21 22 23 24 25 21 O 0.000000 22 H 3.065585 0.000000 23 O 5.166988 2.444562 0.000000 24 H 7.164966 4.699888 2.482070 0.000000 25 H 7.084682 4.643515 3.094579 1.779748 0.000000 26 H 6.520565 4.608750 3.096566 1.780375 1.762359 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 4.343417 -0.923610 0.297826 2 6 0 2.894901 -1.155246 -0.081104 3 6 0 1.944399 0.006516 -0.060859 4 6 0 0.604250 -0.238835 -0.370380 5 6 0 -0.299683 0.806280 -0.365953 6 6 0 0.098274 2.102441 -0.065373 7 6 0 1.431293 2.349523 0.240480 8 6 0 2.351494 1.308088 0.246756 9 1 0 3.385154 1.516559 0.488249 10 1 0 1.750575 3.357365 0.475522 11 1 0 -0.633978 2.899844 -0.074834 12 8 0 -1.628456 0.601840 -0.742654 13 6 0 -2.449694 -0.104276 0.103679 14 6 0 -3.820658 -0.249570 -0.511521 15 6 0 -4.792019 -1.032635 0.363879 16 1 0 -5.765081 -1.105010 -0.125188 17 1 0 -4.426377 -2.042785 0.551760 18 1 0 -4.928869 -0.548233 1.331344 19 1 0 -4.192864 0.758048 -0.720948 20 1 0 -3.691267 -0.721332 -1.490239 21 8 0 -2.097484 -0.524914 1.168883 22 1 0 0.294408 -1.247638 -0.607161 23 8 0 2.508847 -2.262152 -0.400028 24 1 0 4.877336 -1.868803 0.229423 25 1 0 4.810460 -0.193819 -0.368456 26 1 0 4.421406 -0.534453 1.316334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3803323 0.3489985 0.2953724 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 840.4085329098 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= 1.27D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000856 0.000071 -0.000115 Ang= 0.10 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) = -652.287442895 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010221 -0.000308726 0.000011084 2 6 0.000056928 0.000556817 -0.000020401 3 6 -0.000023582 -0.000144348 -0.000182810 4 6 -0.000069777 0.000003523 0.000097302 5 6 0.000355737 -0.000180286 -0.000156955 6 6 -0.000038149 -0.000120347 -0.000037658 7 6 -0.000022161 0.000028589 0.000165218 8 6 -0.000146864 -0.000002894 0.000033420 9 1 0.000013699 -0.000015329 -0.000004298 10 1 0.000001028 0.000004778 0.000005269 11 1 0.000041302 0.000038233 -0.000009113 12 8 -0.000252762 0.000069999 0.000156821 13 6 -0.000302341 0.000007923 -0.000105969 14 6 0.000217849 -0.000084618 -0.000018442 15 6 -0.000007688 0.000007035 0.000013891 16 1 0.000003915 -0.000000134 0.000006585 17 1 0.000016605 0.000006866 -0.000009068 18 1 0.000002524 -0.000003800 0.000005896 19 1 -0.000028430 0.000043933 0.000053195 20 1 -0.000026240 -0.000004284 -0.000015811 21 8 0.000178597 0.000084427 -0.000033208 22 1 0.000026171 0.000081882 0.000014886 23 8 -0.000000797 -0.000154008 0.000029546 24 1 0.000004749 0.000009410 0.000009591 25 1 -0.000017962 0.000042876 0.000039058 26 1 0.000027871 0.000032483 -0.000048029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556817 RMS 0.000117301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251824 RMS 0.000065942 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.48D-06 DEPred=-9.55D-06 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 4.3452D-01 6.7990D-02 Trust test= 5.73D-01 RLast= 2.27D-02 DXMaxT set to 2.58D-01 ITU= 1 1 -1 0 1 0 Eigenvalues --- 0.00367 0.00448 0.00601 0.00712 0.01035 Eigenvalues --- 0.01701 0.01979 0.02059 0.02121 0.02184 Eigenvalues --- 0.02214 0.02225 0.02227 0.02250 0.02487 Eigenvalues --- 0.03309 0.03864 0.05165 0.05256 0.05572 Eigenvalues --- 0.05641 0.07204 0.07382 0.09693 0.13338 Eigenvalues --- 0.15707 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16023 0.16450 Eigenvalues --- 0.20208 0.21895 0.22347 0.23504 0.23768 Eigenvalues --- 0.24513 0.25000 0.25000 0.25005 0.25063 Eigenvalues --- 0.28640 0.29975 0.30850 0.31848 0.32616 Eigenvalues --- 0.34322 0.34356 0.34462 0.34489 0.34651 Eigenvalues --- 0.34732 0.34754 0.35079 0.35633 0.35776 Eigenvalues --- 0.35830 0.35867 0.42485 0.42896 0.45844 Eigenvalues --- 0.46636 0.46867 0.47257 0.48412 0.52653 Eigenvalues --- 0.97494 1.06039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.24730832D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79362 0.42364 -0.43886 -0.59724 -0.18117 Iteration 1 RMS(Cart)= 0.01986167 RMS(Int)= 0.00017714 Iteration 2 RMS(Cart)= 0.00024974 RMS(Int)= 0.00002966 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 -0.00001 0.00008 -0.00014 -0.00006 2.86301 R2 2.05550 -0.00001 0.00006 -0.00008 -0.00002 2.05547 R3 2.06548 0.00001 -0.00002 0.00013 0.00010 2.06558 R4 2.06567 0.00000 -0.00006 -0.00001 -0.00007 2.06560 R5 2.83683 -0.00005 0.00062 -0.00063 -0.00002 2.83681 R6 2.29583 0.00001 0.00010 -0.00008 0.00002 2.29585 R7 2.64021 0.00006 0.00081 -0.00035 0.00046 2.64067 R8 2.64186 -0.00011 -0.00094 0.00036 -0.00058 2.64128 R9 2.61123 0.00005 -0.00099 0.00036 -0.00063 2.61060 R10 2.04383 -0.00002 -0.00022 0.00025 0.00002 2.04386 R11 2.62444 -0.00009 0.00062 -0.00065 -0.00003 2.62442 R12 2.63841 0.00006 0.00278 -0.00176 0.00102 2.63943 R13 2.62634 -0.00011 -0.00053 -0.00001 -0.00053 2.62580 R14 2.04592 0.00003 -0.00010 0.00020 0.00009 2.04601 R15 2.62624 0.00009 0.00080 -0.00027 0.00053 2.62677 R16 2.04661 -0.00000 -0.00022 0.00014 -0.00008 2.04653 R17 2.04425 0.00000 -0.00003 0.00004 0.00001 2.04427 R18 2.59747 -0.00012 0.00218 -0.00191 0.00027 2.59775 R19 2.85287 0.00003 -0.00154 0.00126 -0.00028 2.85260 R20 2.26424 -0.00011 0.00081 -0.00078 0.00003 2.26428 R21 2.88024 -0.00000 0.00004 -0.00005 -0.00000 2.88024 R22 2.06810 -0.00000 -0.00008 -0.00001 -0.00009 2.06801 R23 2.06767 0.00001 0.00009 0.00003 0.00012 2.06778 R24 2.06255 0.00001 -0.00008 0.00009 0.00001 2.06256 R25 2.06092 -0.00002 0.00003 -0.00010 -0.00006 2.06086 R26 2.06089 0.00000 0.00002 -0.00000 0.00002 2.06091 A1 1.89728 -0.00001 0.00027 -0.00038 -0.00010 1.89718 A2 1.93708 -0.00009 0.00025 -0.00056 -0.00030 1.93678 A3 1.93444 0.00010 -0.00042 0.00081 0.00040 1.93484 A4 1.90935 0.00001 -0.00084 0.00013 -0.00072 1.90863 A5 1.91021 -0.00000 0.00071 0.00000 0.00071 1.91092 A6 1.87527 -0.00000 0.00002 -0.00000 0.00001 1.87529 A7 2.07563 0.00000 0.00052 -0.00034 0.00011 2.07574 A8 2.10454 0.00003 -0.00038 0.00060 0.00015 2.10468 A9 2.10301 -0.00004 0.00006 -0.00025 -0.00025 2.10276 A10 2.05833 0.00003 0.00040 -0.00028 0.00012 2.05845 A11 2.14017 0.00005 -0.00022 0.00035 0.00013 2.14030 A12 2.08468 -0.00008 -0.00016 -0.00008 -0.00025 2.08443 A13 2.08743 0.00001 0.00014 -0.00032 -0.00020 2.08723 A14 2.07955 0.00001 -0.00079 0.00064 -0.00015 2.07940 A15 2.11620 -0.00003 0.00066 -0.00031 0.00035 2.11655 A16 2.11664 0.00005 0.00002 0.00059 0.00060 2.11724 A17 2.10711 -0.00022 -0.00427 0.00195 -0.00232 2.10479 A18 2.05756 0.00016 0.00468 -0.00295 0.00173 2.05929 A19 2.08105 -0.00008 0.00005 -0.00043 -0.00039 2.08066 A20 2.08484 0.00007 -0.00135 0.00097 -0.00039 2.08445 A21 2.11730 0.00001 0.00132 -0.00055 0.00078 2.11807 A22 2.09769 0.00007 -0.00022 0.00023 0.00000 2.09770 A23 2.08974 -0.00004 0.00027 -0.00020 0.00008 2.08982 A24 2.09575 -0.00003 -0.00006 -0.00003 -0.00008 2.09566 A25 2.09887 0.00002 0.00023 0.00001 0.00023 2.09910 A26 2.10225 0.00000 -0.00114 0.00073 -0.00042 2.10183 A27 2.08206 -0.00002 0.00093 -0.00073 0.00018 2.08225 A28 2.06885 -0.00025 0.00109 -0.00424 -0.00315 2.06570 A29 1.91889 0.00001 -0.00070 0.00114 0.00027 1.91915 A30 2.15569 -0.00012 0.00307 -0.00376 -0.00086 2.15483 A31 2.20860 0.00011 -0.00186 0.00262 0.00059 2.20919 A32 1.97594 0.00002 -0.00040 0.00055 0.00016 1.97609 A33 1.87363 0.00005 -0.00004 0.00075 0.00071 1.87434 A34 1.87404 -0.00004 -0.00072 0.00026 -0.00046 1.87357 A35 1.94571 -0.00003 0.00074 -0.00047 0.00026 1.94597 A36 1.94722 0.00000 0.00007 -0.00052 -0.00045 1.94677 A37 1.84006 -0.00001 0.00035 -0.00058 -0.00023 1.83983 A38 1.92292 0.00000 -0.00015 0.00018 0.00003 1.92294 A39 1.94029 -0.00002 0.00019 -0.00029 -0.00010 1.94019 A40 1.94044 0.00001 -0.00009 0.00006 -0.00003 1.94041 A41 1.89091 0.00001 0.00004 0.00008 0.00012 1.89103 A42 1.89134 -0.00000 -0.00004 0.00001 -0.00003 1.89131 A43 1.87617 0.00000 0.00005 -0.00003 0.00002 1.87620 D1 3.13894 -0.00006 -0.00724 -0.00107 -0.00830 3.13064 D2 -0.00632 0.00009 -0.00676 0.00001 -0.00675 -0.01307 D3 -1.04355 -0.00012 -0.00794 -0.00149 -0.00944 -1.05299 D4 2.09438 0.00003 -0.00747 -0.00041 -0.00789 2.08649 D5 1.03881 -0.00011 -0.00803 -0.00133 -0.00936 1.02946 D6 -2.10644 0.00004 -0.00755 -0.00025 -0.00780 -2.11425 D7 -3.10486 0.00008 0.00961 -0.00143 0.00818 -3.09669 D8 0.04220 0.00008 0.00769 0.00037 0.00806 0.05026 D9 0.04039 -0.00007 0.00914 -0.00251 0.00663 0.04702 D10 -3.09573 -0.00007 0.00722 -0.00071 0.00651 -3.08922 D11 -3.13829 0.00000 -0.00096 0.00057 -0.00038 -3.13867 D12 0.00581 -0.00003 0.00175 -0.00282 -0.00108 0.00473 D13 -0.00199 0.00000 0.00090 -0.00117 -0.00027 -0.00226 D14 -3.14107 -0.00003 0.00361 -0.00456 -0.00097 3.14115 D15 3.13254 -0.00002 0.00020 -0.00027 -0.00007 3.13247 D16 -0.00494 -0.00001 0.00445 -0.00331 0.00114 -0.00379 D17 -0.00351 -0.00002 -0.00176 0.00156 -0.00019 -0.00369 D18 -3.14098 -0.00001 0.00250 -0.00148 0.00103 -3.13995 D19 0.00551 0.00001 -0.00010 0.00030 0.00020 0.00572 D20 3.07983 -0.00000 0.00735 -0.00693 0.00041 3.08024 D21 -3.13864 0.00005 -0.00286 0.00377 0.00091 -3.13773 D22 -0.06432 0.00004 0.00459 -0.00346 0.00112 -0.06321 D23 -0.00346 -0.00001 0.00012 0.00020 0.00032 -0.00314 D24 3.13690 -0.00003 0.00313 -0.00272 0.00041 3.13731 D25 -3.07963 0.00001 -0.00676 0.00705 0.00028 -3.07935 D26 0.06073 -0.00000 -0.00375 0.00413 0.00036 0.06110 D27 1.24762 0.00022 0.01783 0.01064 0.02848 1.27610 D28 -1.95902 0.00020 0.02486 0.00378 0.02864 -1.93039 D29 -0.00212 -0.00000 -0.00098 0.00019 -0.00078 -0.00290 D30 3.14095 -0.00000 -0.00049 -0.00011 -0.00059 3.14036 D31 3.14073 0.00002 -0.00402 0.00316 -0.00087 3.13986 D32 0.00061 0.00002 -0.00354 0.00286 -0.00068 -0.00007 D33 0.00558 0.00002 0.00178 -0.00107 0.00072 0.00630 D34 -3.14008 0.00001 -0.00243 0.00194 -0.00048 -3.14056 D35 -3.13749 0.00002 0.00129 -0.00077 0.00053 -3.13697 D36 0.00003 0.00001 -0.00292 0.00224 -0.00067 -0.00065 D37 -3.10798 -0.00009 0.00116 -0.00119 0.00001 -3.10798 D38 0.03730 0.00007 0.00028 0.00039 0.00063 0.03793 D39 3.13434 0.00010 0.00549 0.00222 0.00772 -3.14112 D40 -0.99396 0.00011 0.00613 0.00252 0.00867 -0.98529 D41 0.97724 0.00011 0.00618 0.00233 0.00852 0.98576 D42 -0.01108 -0.00006 0.00652 0.00056 0.00707 -0.00401 D43 2.14380 -0.00006 0.00717 0.00087 0.00802 2.15183 D44 -2.16818 -0.00006 0.00721 0.00068 0.00788 -2.16031 D45 3.13864 0.00003 0.00097 0.00050 0.00147 3.14011 D46 -1.04806 0.00003 0.00105 0.00053 0.00157 -1.04649 D47 1.04152 0.00003 0.00118 0.00034 0.00152 1.04303 D48 1.02393 -0.00002 0.00076 -0.00052 0.00024 1.02417 D49 3.12042 -0.00002 0.00084 -0.00050 0.00034 3.12076 D50 -1.07319 -0.00002 0.00097 -0.00069 0.00028 -1.07291 D51 -1.02819 -0.00000 -0.00020 0.00085 0.00065 -1.02754 D52 1.06830 0.00000 -0.00013 0.00087 0.00075 1.06905 D53 -3.12531 -0.00000 0.00001 0.00068 0.00069 -3.12462 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.080430 0.001800 NO RMS Displacement 0.019889 0.001200 NO Predicted change in Energy=-8.732591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042516 0.093534 -0.103747 2 6 0 -0.014441 0.108820 1.410147 3 6 0 1.267368 0.016855 2.186060 4 6 0 1.187203 -0.022535 3.580587 5 6 0 2.345905 -0.103607 4.328448 6 6 0 3.594932 -0.140267 3.722395 7 6 0 3.677493 -0.098134 2.335975 8 6 0 2.520735 -0.023713 1.568806 9 1 0 2.601632 0.007376 0.490504 10 1 0 4.647185 -0.125070 1.854508 11 1 0 4.483487 -0.199911 4.338150 12 8 0 2.295138 -0.070644 5.723863 13 6 0 1.825458 -1.179715 6.386488 14 6 0 1.808028 -0.922393 7.873820 15 6 0 1.298426 -2.109164 8.683102 16 1 0 1.308066 -1.870537 9.748113 17 1 0 0.278460 -2.370556 8.399083 18 1 0 1.919646 -2.991106 8.522963 19 1 0 2.823790 -0.642119 8.169217 20 1 0 1.198963 -0.029285 8.043304 21 8 0 1.491989 -2.188429 5.832424 22 1 0 0.214970 0.009543 4.053361 23 8 0 -1.079595 0.196302 1.987909 24 1 0 -0.971755 0.156622 -0.491547 25 1 0 0.627927 0.935689 -0.481694 26 1 0 0.515139 -0.823013 -0.466196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515042 0.000000 3 C 2.597952 1.501177 0.000000 4 C 3.859805 2.484353 1.397385 0.000000 5 C 4.998881 3.759367 2.401579 1.381470 0.000000 6 C 5.226249 4.293729 2.793308 2.414773 1.388781 7 C 4.382013 3.811872 2.417519 2.785017 2.396477 8 C 2.992115 2.543591 1.397704 2.413622 2.766328 9 H 2.628618 2.774865 2.157605 3.398546 3.848054 10 H 5.008546 4.688595 3.399005 3.867989 3.378865 11 H 6.287987 5.375860 3.875810 3.386865 2.139772 12 O 6.249984 4.896377 3.685108 2.413186 1.396728 13 C 6.850050 5.459810 4.403049 3.101535 2.380001 14 C 8.233512 6.794400 5.790088 4.430239 3.678232 15 C 9.145375 7.716148 6.836115 5.513805 4.907391 16 H 10.125134 8.671134 7.794136 6.439573 5.794129 17 H 8.855818 7.421477 6.728991 5.436627 5.097397 18 H 9.351938 7.996399 7.044831 5.811710 5.110119 19 H 8.758915 7.369158 6.217304 4.910991 3.907669 20 H 8.229635 6.744642 5.857826 4.462738 3.888594 21 O 6.522764 5.206075 4.267283 3.139229 2.708800 22 H 4.161531 2.655008 2.143457 1.081564 2.151594 23 O 2.375862 1.214914 2.362139 2.779008 4.159581 24 H 1.087710 2.129595 3.493248 4.612534 5.857212 25 H 1.093058 2.162270 2.893104 4.211070 5.212393 26 H 1.093069 2.160887 2.881959 4.179580 5.182457 6 7 8 9 10 6 C 0.000000 7 C 1.389515 0.000000 8 C 2.409445 1.390027 0.000000 9 H 3.384310 2.138778 1.081779 0.000000 10 H 2.143938 1.082977 2.147950 2.462181 0.000000 11 H 1.082701 2.160715 3.398927 4.288207 2.490156 12 O 2.387507 3.659159 4.161441 5.242907 4.528465 13 C 3.362869 4.583286 5.002980 6.064178 5.441807 14 C 4.586838 5.902714 6.408493 7.483825 6.702884 15 C 5.810259 7.070376 7.513744 8.561351 7.860058 16 H 6.673296 7.980939 8.472449 9.534316 8.746735 17 H 6.151795 7.312906 7.562284 8.578887 8.182874 18 H 5.829179 7.052527 7.584658 8.600953 7.753834 19 H 4.541007 5.920426 6.636241 7.709334 6.593001 20 H 4.941988 6.222657 6.608043 7.682032 7.085239 21 O 3.615184 4.622868 4.891088 5.881239 5.480559 22 H 3.399430 3.866532 3.389789 4.288369 4.949505 23 O 4.997291 4.778884 3.631313 3.978612 5.737342 24 H 6.220938 5.447502 4.058948 3.708880 6.095556 25 H 5.256915 4.278773 2.950885 2.387979 4.768383 26 H 5.243621 4.286968 2.966906 2.440958 4.790260 11 12 13 14 15 11 H 0.000000 12 O 2.593411 0.000000 13 C 3.495829 1.374668 0.000000 14 C 4.492329 2.363275 1.509529 0.000000 15 C 5.715633 3.729087 2.532996 1.524157 0.000000 16 H 6.491686 4.517578 3.470656 2.159146 1.091460 17 H 6.235793 4.063666 2.803897 2.170865 1.090560 18 H 5.645946 4.062642 2.802595 2.171041 1.090588 19 H 4.198478 2.566284 2.112771 1.094343 2.177851 20 H 4.954329 2.565759 2.112114 1.094225 2.178332 21 O 3.890516 2.267564 1.198203 2.422814 2.858341 22 H 4.283131 2.669102 3.074327 4.242905 5.205506 23 O 6.052148 5.041571 5.447958 6.650849 7.469655 24 H 7.294707 7.025351 7.544373 8.880925 9.719140 25 H 6.275813 6.503940 7.285667 8.640586 9.680608 26 H 6.262410 6.484697 6.985947 8.440220 9.272398 16 17 18 19 20 16 H 0.000000 17 H 1.769178 0.000000 18 H 1.769378 1.758954 0.000000 19 H 2.509849 3.085294 2.541723 0.000000 20 H 2.511670 2.540759 3.085749 1.741115 0.000000 21 O 3.932875 2.844918 2.840103 3.102478 3.104152 22 H 6.095880 4.955219 5.646872 4.916388 4.109671 23 O 8.378157 7.038197 7.865237 7.358528 6.473834 24 H 10.684456 9.327002 9.976462 9.489625 8.808534 25 H 10.629508 9.482699 9.908184 9.063639 8.598422 26 H 10.298454 9.002448 9.352982 8.940523 8.573752 21 22 23 24 25 21 O 0.000000 22 H 3.102728 0.000000 23 O 5.203871 2.444764 0.000000 24 H 7.180662 4.699589 2.482118 0.000000 25 H 7.097520 4.647043 3.092130 1.779333 0.000000 26 H 6.518528 4.605394 3.099164 1.780781 1.762382 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 4.347684 -0.909888 0.317654 2 6 0 2.904697 -1.148357 -0.077660 3 6 0 1.946991 0.007538 -0.062285 4 6 0 0.609452 -0.246141 -0.377439 5 6 0 -0.300456 0.793342 -0.377047 6 6 0 0.087799 2.092196 -0.075468 7 6 0 1.417827 2.347593 0.235253 8 6 0 2.344455 1.311536 0.246241 9 1 0 3.376027 1.526388 0.491078 10 1 0 1.730134 3.357495 0.470629 11 1 0 -0.649992 2.884502 -0.088078 12 8 0 -1.626379 0.577622 -0.759462 13 6 0 -2.451539 -0.105324 0.102168 14 6 0 -3.818540 -0.271122 -0.516293 15 6 0 -4.796802 -1.021026 0.380202 16 1 0 -5.766284 -1.111111 -0.113026 17 1 0 -4.433029 -2.023582 0.607958 18 1 0 -4.940520 -0.501145 1.328069 19 1 0 -4.188229 0.728292 -0.765468 20 1 0 -3.683013 -0.778765 -1.476115 21 8 0 -2.104224 -0.493376 1.181278 22 1 0 0.307075 -1.256837 -0.615856 23 8 0 2.528125 -2.256331 -0.404159 24 1 0 4.885878 -1.853283 0.258760 25 1 0 4.819909 -0.181323 -0.346404 26 1 0 4.412447 -0.516035 1.335242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3856267 0.3479310 0.2953817 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 840.3458615292 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= 1.29D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003959 0.000313 -0.000934 Ang= 0.47 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) = -652.287457742 A.U. after 11 cycles NFock= 11 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 -0.000008971 -0.000229433 0.000012310 2 6 0.000080002 0.000412344 0.000029553 3 6 -0.000135766 -0.000125285 -0.000011350 4 6 -0.000093327 0.000057081 -0.000195137 5 6 0.000350599 -0.000067646 0.000145187 6 6 -0.000113486 -0.000110085 0.000161694 7 6 -0.000084411 -0.000002443 -0.000069673 8 6 0.000060129 0.000054297 0.000014412 9 1 0.000061308 -0.000047047 -0.000004661 10 1 0.000021794 -0.000004188 -0.000019908 11 1 0.000055291 0.000058412 -0.000090666 12 8 -0.000344894 -0.000106095 0.000010890 13 6 -0.000030810 0.000092215 -0.000200410 14 6 0.000134847 -0.000041266 0.000067545 15 6 -0.000007951 0.000008253 0.000001458 16 1 0.000003468 -0.000002496 0.000000493 17 1 0.000004094 -0.000000901 -0.000003705 18 1 0.000003160 -0.000013867 0.000010397 19 1 -0.000022617 0.000025413 0.000015264 20 1 -0.000024571 -0.000006339 -0.000018280 21 8 0.000076284 0.000045738 0.000046143 22 1 0.000033474 0.000061408 0.000088972 23 8 -0.000023126 -0.000124107 0.000007471 24 1 -0.000002819 -0.000009050 -0.000002234 25 1 0.000009483 0.000037701 0.000057531 26 1 -0.000001187 0.000037387 -0.000053297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412344 RMS 0.000101891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198194 RMS 0.000054818 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= -1.48D-05 DEPred=-8.73D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 4.3452D-01 1.5571D-01 Trust test= 1.70D+00 RLast= 5.19D-02 DXMaxT set to 2.58D-01 ITU= 1 1 1 -1 0 1 0 Eigenvalues --- 0.00123 0.00448 0.00593 0.00722 0.00883 Eigenvalues --- 0.01714 0.02053 0.02110 0.02130 0.02196 Eigenvalues --- 0.02222 0.02226 0.02239 0.02296 0.02508 Eigenvalues --- 0.03519 0.03858 0.05045 0.05246 0.05573 Eigenvalues --- 0.05641 0.07204 0.07395 0.09693 0.13316 Eigenvalues --- 0.15950 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16012 0.16254 0.17299 Eigenvalues --- 0.21662 0.21900 0.23069 0.23629 0.24032 Eigenvalues --- 0.24804 0.25000 0.25005 0.25012 0.25203 Eigenvalues --- 0.29059 0.29986 0.30849 0.31805 0.32496 Eigenvalues --- 0.34323 0.34354 0.34463 0.34486 0.34650 Eigenvalues --- 0.34732 0.34756 0.35080 0.35652 0.35776 Eigenvalues --- 0.35829 0.35906 0.42483 0.42923 0.46518 Eigenvalues --- 0.46760 0.47160 0.48346 0.49335 0.55567 Eigenvalues --- 0.97500 1.06185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.02912948D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.47375 -0.43329 -0.07908 -0.05507 RFO-DIIS coefs: 0.04120 Iteration 1 RMS(Cart)= 0.07334708 RMS(Int)= 0.00248566 Iteration 2 RMS(Cart)= 0.00386148 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86301 -0.00001 -0.00008 -0.00016 -0.00024 2.86277 R2 2.05547 0.00000 -0.00003 0.00004 0.00000 2.05548 R3 2.06558 0.00001 0.00023 0.00021 0.00044 2.06602 R4 2.06560 -0.00001 -0.00017 -0.00025 -0.00042 2.06519 R5 2.83681 -0.00006 0.00002 -0.00034 -0.00032 2.83649 R6 2.29585 0.00001 0.00008 0.00005 0.00012 2.29598 R7 2.64067 -0.00002 0.00116 0.00004 0.00120 2.64187 R8 2.64128 0.00006 -0.00157 0.00042 -0.00116 2.64012 R9 2.61060 0.00012 -0.00082 -0.00082 -0.00164 2.60896 R10 2.04386 0.00001 -0.00022 0.00048 0.00026 2.04412 R11 2.62442 -0.00006 -0.00013 0.00017 0.00003 2.62445 R12 2.63943 -0.00006 0.00275 0.00029 0.00305 2.64248 R13 2.62580 0.00006 -0.00128 0.00032 -0.00095 2.62485 R14 2.04601 -0.00001 0.00022 -0.00018 0.00004 2.04605 R15 2.62677 -0.00006 0.00129 -0.00025 0.00104 2.62781 R16 2.04653 0.00003 -0.00022 0.00021 -0.00001 2.04652 R17 2.04427 0.00001 0.00003 0.00006 0.00009 2.04435 R18 2.59775 -0.00017 0.00100 -0.00053 0.00048 2.59822 R19 2.85260 0.00007 -0.00095 0.00034 -0.00061 2.85199 R20 2.26428 -0.00008 0.00025 -0.00007 0.00017 2.26445 R21 2.88024 0.00001 -0.00002 0.00016 0.00014 2.88038 R22 2.06801 -0.00001 -0.00023 -0.00018 -0.00040 2.06761 R23 2.06778 0.00001 0.00030 0.00013 0.00042 2.06821 R24 2.06256 0.00000 0.00001 -0.00002 -0.00001 2.06255 R25 2.06086 -0.00000 -0.00013 -0.00002 -0.00015 2.06071 R26 2.06091 0.00001 0.00004 0.00012 0.00016 2.06107 A1 1.89718 0.00000 -0.00014 0.00013 -0.00001 1.89716 A2 1.93678 -0.00012 -0.00059 -0.00173 -0.00231 1.93447 A3 1.93484 0.00011 0.00075 0.00151 0.00226 1.93710 A4 1.90863 0.00003 -0.00158 -0.00046 -0.00204 1.90659 A5 1.91092 -0.00003 0.00153 0.00054 0.00207 1.91299 A6 1.87529 0.00000 0.00002 0.00000 0.00003 1.87532 A7 2.07574 -0.00002 0.00034 -0.00024 0.00009 2.07583 A8 2.10468 0.00001 0.00020 0.00012 0.00030 2.10498 A9 2.10276 0.00001 -0.00050 0.00013 -0.00038 2.10237 A10 2.05845 0.00001 0.00062 -0.00022 0.00040 2.05885 A11 2.14030 0.00004 0.00032 0.00025 0.00057 2.14087 A12 2.08443 -0.00005 -0.00093 -0.00004 -0.00098 2.08345 A13 2.08723 0.00005 0.00006 -0.00003 0.00003 2.08726 A14 2.07940 0.00007 -0.00055 0.00135 0.00080 2.08020 A15 2.11655 -0.00012 0.00049 -0.00132 -0.00082 2.11573 A16 2.11724 -0.00003 0.00097 0.00023 0.00120 2.11844 A17 2.10479 -0.00015 -0.00558 -0.00334 -0.00892 2.09587 A18 2.05929 0.00018 0.00468 0.00316 0.00785 2.06713 A19 2.08066 -0.00003 -0.00107 0.00002 -0.00104 2.07962 A20 2.08445 0.00012 -0.00045 0.00078 0.00033 2.08478 A21 2.11807 -0.00009 0.00152 -0.00081 0.00071 2.11878 A22 2.09770 0.00006 0.00048 -0.00029 0.00020 2.09789 A23 2.08982 -0.00002 -0.00017 0.00061 0.00043 2.09025 A24 2.09566 -0.00004 -0.00031 -0.00032 -0.00063 2.09504 A25 2.09910 0.00000 0.00047 0.00012 0.00058 2.09968 A26 2.10183 0.00006 -0.00098 0.00073 -0.00025 2.10158 A27 2.08225 -0.00006 0.00050 -0.00084 -0.00034 2.08190 A28 2.06570 0.00003 -0.00445 -0.00356 -0.00801 2.05769 A29 1.91915 -0.00001 -0.00018 0.00084 0.00063 1.91978 A30 2.15483 0.00001 -0.00017 -0.00120 -0.00139 2.15344 A31 2.20919 -0.00000 0.00044 0.00036 0.00077 2.20996 A32 1.97609 0.00001 0.00023 0.00020 0.00043 1.97652 A33 1.87434 0.00002 0.00132 0.00075 0.00206 1.87640 A34 1.87357 -0.00003 -0.00097 -0.00096 -0.00194 1.87164 A35 1.94597 -0.00001 0.00075 0.00057 0.00131 1.94729 A36 1.94677 0.00000 -0.00092 -0.00054 -0.00147 1.94531 A37 1.83983 0.00000 -0.00043 -0.00003 -0.00046 1.83937 A38 1.92294 -0.00000 -0.00001 -0.00001 -0.00002 1.92292 A39 1.94019 -0.00000 -0.00012 -0.00005 -0.00016 1.94003 A40 1.94041 0.00002 -0.00010 0.00027 0.00017 1.94058 A41 1.89103 0.00000 0.00025 0.00006 0.00032 1.89134 A42 1.89131 -0.00001 -0.00007 -0.00024 -0.00031 1.89099 A43 1.87620 -0.00000 0.00007 -0.00005 0.00002 1.87622 D1 3.13064 -0.00004 -0.01604 -0.00920 -0.02524 3.10540 D2 -0.01307 0.00006 -0.01646 -0.00786 -0.02432 -0.03739 D3 -1.05299 -0.00007 -0.01844 -0.01074 -0.02918 -1.08217 D4 2.08649 0.00003 -0.01887 -0.00940 -0.02827 2.05822 D5 1.02946 -0.00007 -0.01830 -0.01088 -0.02919 1.00027 D6 -2.11425 0.00002 -0.01873 -0.00954 -0.02827 -2.14252 D7 -3.09669 0.00003 0.01461 0.00290 0.01751 -3.07918 D8 0.05026 0.00003 0.01338 0.00424 0.01763 0.06789 D9 0.04702 -0.00007 0.01504 0.00155 0.01659 0.06361 D10 -3.08922 -0.00006 0.01381 0.00290 0.01671 -3.07251 D11 -3.13867 0.00000 -0.00144 0.00037 -0.00107 -3.13974 D12 0.00473 -0.00002 -0.00343 0.00010 -0.00334 0.00140 D13 -0.00226 0.00000 -0.00025 -0.00093 -0.00118 -0.00344 D14 3.14115 -0.00002 -0.00224 -0.00120 -0.00345 3.13770 D15 3.13247 -0.00001 -0.00092 0.00061 -0.00030 3.13216 D16 -0.00379 -0.00003 0.00352 -0.00237 0.00115 -0.00264 D17 -0.00369 -0.00001 -0.00217 0.00198 -0.00019 -0.00388 D18 -3.13995 -0.00002 0.00227 -0.00100 0.00127 -3.13868 D19 0.00572 0.00001 0.00169 -0.00001 0.00168 0.00740 D20 3.08024 0.00001 0.00334 0.00101 0.00434 3.08458 D21 -3.13773 0.00004 0.00372 0.00027 0.00400 -3.13373 D22 -0.06321 0.00004 0.00538 0.00129 0.00666 -0.05655 D23 -0.00314 -0.00002 -0.00069 -0.00009 -0.00078 -0.00391 D24 3.13731 -0.00003 -0.00070 0.00027 -0.00043 3.13688 D25 -3.07935 -0.00001 -0.00192 -0.00084 -0.00277 -3.08212 D26 0.06110 -0.00002 -0.00193 -0.00048 -0.00242 0.05867 D27 1.27610 0.00020 0.06027 0.04947 0.10974 1.38584 D28 -1.93039 0.00019 0.06174 0.05035 0.11209 -1.81829 D29 -0.00290 0.00001 -0.00175 0.00114 -0.00062 -0.00352 D30 3.14036 0.00001 -0.00115 0.00057 -0.00058 3.13978 D31 3.13986 0.00003 -0.00174 0.00077 -0.00097 3.13888 D32 -0.00007 0.00002 -0.00114 0.00021 -0.00093 -0.00100 D33 0.00630 0.00000 0.00319 -0.00209 0.00109 0.00739 D34 -3.14056 0.00001 -0.00120 0.00086 -0.00035 -3.14091 D35 -3.13697 0.00001 0.00258 -0.00153 0.00105 -3.13591 D36 -0.00065 0.00002 -0.00181 0.00142 -0.00039 -0.00103 D37 -3.10798 -0.00005 0.00216 -0.00070 0.00147 -3.10650 D38 0.03793 0.00003 -0.00030 -0.00087 -0.00118 0.03675 D39 -3.14112 0.00006 0.01435 0.01121 0.02556 -3.11557 D40 -0.98529 0.00007 0.01641 0.01260 0.02901 -0.95628 D41 0.98576 0.00006 0.01607 0.01246 0.02853 1.01430 D42 -0.00401 -0.00003 0.01693 0.01138 0.02831 0.02430 D43 2.15183 -0.00002 0.01899 0.01277 0.03176 2.18359 D44 -2.16031 -0.00003 0.01866 0.01263 0.03129 -2.12902 D45 3.14011 0.00002 0.00306 0.00228 0.00534 -3.13774 D46 -1.04649 0.00002 0.00328 0.00232 0.00561 -1.04088 D47 1.04303 0.00002 0.00322 0.00242 0.00564 1.04867 D48 1.02417 -0.00001 0.00061 0.00074 0.00136 1.02553 D49 3.12076 -0.00001 0.00084 0.00079 0.00163 3.12239 D50 -1.07291 -0.00001 0.00078 0.00088 0.00166 -1.07125 D51 -1.02754 -0.00001 0.00127 0.00077 0.00204 -1.02550 D52 1.06905 -0.00001 0.00150 0.00081 0.00231 1.07136 D53 -3.12462 -0.00000 0.00144 0.00090 0.00234 -3.12228 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.305769 0.001800 NO RMS Displacement 0.074915 0.001200 NO Predicted change in Energy=-2.599508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054080 0.106153 -0.123964 2 6 0 -0.014082 0.167992 1.388153 3 6 0 1.255790 0.040411 2.178197 4 6 0 1.161260 0.023687 3.572915 5 6 0 2.308383 -0.090161 4.332659 6 6 0 3.561603 -0.180265 3.740983 7 6 0 3.658829 -0.159729 2.355533 8 6 0 2.512556 -0.054407 1.575358 9 1 0 2.605424 -0.040422 0.497616 10 1 0 4.631282 -0.227679 1.883790 11 1 0 4.441031 -0.264137 4.366971 12 8 0 2.232888 -0.039336 5.728035 13 6 0 1.835382 -1.175458 6.392583 14 6 0 1.769125 -0.908789 7.876566 15 6 0 1.369177 -2.133772 8.690654 16 1 0 1.333124 -1.884604 9.752674 17 1 0 0.387693 -2.502364 8.390694 18 1 0 2.081452 -2.948208 8.553108 19 1 0 2.744759 -0.521594 8.185334 20 1 0 1.067860 -0.082011 8.026511 21 8 0 1.587826 -2.209742 5.840423 22 1 0 0.187020 0.100945 4.036557 23 8 0 -1.078661 0.319644 1.953703 24 1 0 -0.955702 0.178174 -0.521797 25 1 0 0.656786 0.927846 -0.520011 26 1 0 0.513779 -0.827630 -0.457198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514915 0.000000 3 C 2.597763 1.501006 0.000000 4 C 3.859995 2.485042 1.398018 0.000000 5 C 4.998191 3.759069 2.401397 1.380603 0.000000 6 C 5.227100 4.294487 2.794239 2.414848 1.388799 7 C 4.383242 3.812282 2.417871 2.784513 2.395323 8 C 2.992921 2.543306 1.397092 2.412952 2.765082 9 H 2.630057 2.774581 2.156942 3.398115 3.846851 10 H 5.009321 4.688456 3.398896 3.867477 3.378125 11 H 6.288955 5.376628 3.876757 3.386779 2.140008 12 O 6.246140 4.891465 3.682720 2.407675 1.398340 13 C 6.876114 5.501790 4.424400 3.137342 2.375896 14 C 8.244996 6.814601 5.799647 4.445269 3.676986 15 C 9.189354 7.780619 6.866733 5.557797 4.904138 16 H 10.156133 8.717415 7.815649 6.469971 5.792039 17 H 8.911513 7.505185 6.768635 5.494573 5.096609 18 H 9.419710 8.089409 7.088939 5.872073 5.102168 19 H 8.756612 7.368066 6.214384 4.907057 3.901238 20 H 8.215436 6.730594 5.852613 4.455829 3.896601 21 O 6.579488 5.295511 4.311072 3.211193 2.699107 22 H 4.162647 2.656874 2.144629 1.081700 2.150436 23 O 2.376001 1.214979 2.361785 2.779691 4.159259 24 H 1.087713 2.129475 3.492799 4.612165 5.855938 25 H 1.093292 2.160679 2.902873 4.221853 5.226138 26 H 1.092849 2.162226 2.872174 4.169627 5.167901 6 7 8 9 10 6 C 0.000000 7 C 1.389009 0.000000 8 C 2.409621 1.390578 0.000000 9 H 3.384267 2.139101 1.081826 0.000000 10 H 2.143741 1.082970 2.148058 2.461838 0.000000 11 H 1.082723 2.160700 3.399428 4.288521 2.490725 12 O 2.394518 3.663546 4.162111 5.243669 4.534973 13 C 3.316810 4.544715 4.992091 6.052430 5.389299 14 C 4.565826 5.883356 6.402178 7.476788 6.676017 15 C 5.755185 7.019480 7.500567 8.546127 7.785108 16 H 6.634102 7.943664 8.462221 9.522387 8.691523 17 H 6.089800 7.253375 7.546943 8.560384 8.094568 18 H 5.745337 6.976652 7.566302 8.580251 7.640858 19 H 4.531666 5.912110 6.630533 7.704021 6.584436 20 H 4.959249 6.235315 6.610997 7.684405 7.102972 21 O 3.524518 4.542694 4.867379 5.855514 5.370861 22 H 3.399155 3.866167 3.389654 4.288678 4.949127 23 O 4.997633 4.778606 3.630413 3.977728 5.736541 24 H 6.221401 5.448587 4.059676 3.710607 6.096389 25 H 5.274651 4.296956 2.966357 2.402144 4.786452 26 H 5.228101 4.271872 2.953687 2.430297 4.774307 11 12 13 14 15 11 H 0.000000 12 O 2.603637 0.000000 13 C 3.423889 1.374921 0.000000 14 C 4.457793 2.363728 1.509208 0.000000 15 C 5.623704 3.729580 2.533149 1.524231 0.000000 16 H 6.425791 4.517998 3.470643 2.159188 1.091454 17 H 6.134294 4.069522 2.801595 2.170752 1.090481 18 H 5.504143 4.057771 2.805542 2.171287 1.090671 19 H 4.186110 2.555955 2.113873 1.094130 2.178690 20 H 4.980330 2.577228 2.110553 1.094448 2.177521 21 O 3.754627 2.267024 1.198294 2.423061 2.859614 22 H 4.282414 2.658261 3.145975 4.274141 5.296421 23 O 6.052410 5.033965 5.516397 6.685749 7.576125 24 H 7.295233 7.019603 7.578333 8.895992 9.778518 25 H 6.294755 6.515951 7.320993 8.666777 9.732284 26 H 6.246075 6.467909 6.984778 8.428173 9.280135 16 17 18 19 20 16 H 0.000000 17 H 1.769310 0.000000 18 H 1.769239 1.758971 0.000000 19 H 2.511387 3.085674 2.542379 0.000000 20 H 2.509850 2.540348 3.085411 1.740818 0.000000 21 O 3.933992 2.833695 2.854410 3.112385 3.094605 22 H 6.158730 5.077007 5.769354 4.913444 4.090120 23 O 8.455729 7.179748 8.013571 7.359310 6.453516 24 H 10.726534 9.403324 10.067397 9.486687 8.788406 25 H 10.672177 9.551933 9.968699 9.068823 8.615790 26 H 10.297087 9.005878 9.388294 8.931086 8.534417 21 22 23 24 25 21 O 0.000000 22 H 3.248918 0.000000 23 O 5.349256 2.447051 0.000000 24 H 7.256000 4.700040 2.482586 0.000000 25 H 7.153071 4.654756 3.082361 1.778238 0.000000 26 H 6.536348 4.600311 3.108786 1.781906 1.762411 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 4.368697 -0.850472 0.379927 2 6 0 2.943915 -1.121688 -0.057571 3 6 0 1.958426 0.010469 -0.064755 4 6 0 0.631704 -0.277377 -0.398535 5 6 0 -0.302370 0.739087 -0.417781 6 6 0 0.048620 2.049426 -0.120160 7 6 0 1.366938 2.338981 0.207777 8 6 0 2.318451 1.325440 0.240370 9 1 0 3.340817 1.567513 0.498278 10 1 0 1.651865 3.357677 0.439939 11 1 0 -0.708422 2.822955 -0.148985 12 8 0 -1.616673 0.475839 -0.816108 13 6 0 -2.461385 -0.107734 0.098392 14 6 0 -3.810932 -0.355252 -0.530230 15 6 0 -4.819729 -0.969717 0.433119 16 1 0 -5.773482 -1.130539 -0.072610 17 1 0 -4.466703 -1.928662 0.813835 18 1 0 -4.991736 -0.319282 1.291554 19 1 0 -4.167085 0.598330 -0.931423 20 1 0 -3.649603 -0.995461 -1.403112 21 8 0 -2.138529 -0.365993 1.223103 22 1 0 0.357030 -1.295898 -0.637791 23 8 0 2.603209 -2.236930 -0.398640 24 1 0 4.924427 -1.785225 0.357101 25 1 0 4.849462 -0.129164 -0.286306 26 1 0 4.395366 -0.432549 1.389357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4090172 0.3434759 0.2949363 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 839.9554061882 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= 1.36D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999847 0.017087 0.001302 -0.003542 Ang= 2.01 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) = -652.287491983 A.U. after 13 cycles NFock= 13 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 0.000007780 -0.000013250 -0.000016135 2 6 0.000067415 0.000296720 0.000088243 3 6 -0.000306110 -0.000021061 0.000395194 4 6 -0.000159857 0.000165676 -0.000779938 5 6 0.000207410 0.000052042 0.000831847 6 6 -0.000239944 -0.000079833 0.000518251 7 6 -0.000174407 0.000014807 -0.000436283 8 6 0.000412909 0.000026080 -0.000040813 9 1 0.000075306 -0.000076181 0.000004699 10 1 0.000034123 -0.000021785 -0.000001389 11 1 0.000091028 0.000031818 -0.000172753 12 8 -0.000269411 -0.000508840 -0.000455551 13 6 0.000171241 0.000413248 -0.000334766 14 6 0.000012194 0.000024936 0.000250419 15 6 0.000008118 0.000023520 -0.000035781 16 1 0.000001517 -0.000003004 0.000001942 17 1 -0.000006069 -0.000005265 -0.000001705 18 1 0.000003520 -0.000012752 0.000010293 19 1 0.000009982 -0.000019631 -0.000008217 20 1 -0.000001463 -0.000020978 -0.000018058 21 8 0.000053257 0.000001877 0.000062968 22 1 0.000047183 -0.000046626 0.000156795 23 8 -0.000034534 -0.000165823 -0.000022433 24 1 -0.000005412 -0.000054571 -0.000012068 25 1 0.000061719 -0.000005011 0.000081261 26 1 -0.000067494 0.000003885 -0.000066023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831847 RMS 0.000212874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529219 RMS 0.000109999 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.42D-05 DEPred=-2.60D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.3452D-01 5.6857D-01 Trust test= 1.32D+00 RLast= 1.90D-01 DXMaxT set to 4.35D-01 ITU= 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00073 0.00448 0.00594 0.00716 0.00898 Eigenvalues --- 0.01715 0.02027 0.02079 0.02132 0.02198 Eigenvalues --- 0.02222 0.02226 0.02236 0.02337 0.02553 Eigenvalues --- 0.03518 0.03866 0.05076 0.05246 0.05573 Eigenvalues --- 0.05642 0.07203 0.07417 0.09698 0.13323 Eigenvalues --- 0.15950 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16013 0.16238 0.17118 Eigenvalues --- 0.21591 0.21901 0.23092 0.23668 0.24225 Eigenvalues --- 0.24993 0.25002 0.25010 0.25136 0.25582 Eigenvalues --- 0.29293 0.29982 0.30854 0.31846 0.32490 Eigenvalues --- 0.34324 0.34356 0.34463 0.34486 0.34650 Eigenvalues --- 0.34732 0.34756 0.35080 0.35648 0.35775 Eigenvalues --- 0.35830 0.35945 0.42512 0.42931 0.46509 Eigenvalues --- 0.46912 0.47214 0.48588 0.49887 0.61332 Eigenvalues --- 0.97501 1.06313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.74985656D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00426 3.00000 -1.41646 -0.39116 -0.12487 RFO-DIIS coefs: -0.10146 0.02969 Iteration 1 RMS(Cart)= 0.03635458 RMS(Int)= 0.00060630 Iteration 2 RMS(Cart)= 0.00086464 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86277 0.00002 0.00017 -0.00023 -0.00006 2.86271 R2 2.05548 0.00001 -0.00003 0.00003 0.00000 2.05548 R3 2.06602 0.00000 -0.00021 0.00041 0.00020 2.06622 R4 2.06519 -0.00001 0.00024 -0.00043 -0.00019 2.06499 R5 2.83649 -0.00005 0.00039 -0.00050 -0.00011 2.83638 R6 2.29598 -0.00000 -0.00004 0.00010 0.00006 2.29604 R7 2.64187 -0.00026 0.00004 0.00040 0.00044 2.64232 R8 2.64012 0.00032 -0.00052 0.00002 -0.00050 2.63962 R9 2.60896 0.00031 0.00079 -0.00134 -0.00055 2.60841 R10 2.04412 0.00002 -0.00052 0.00057 0.00005 2.04417 R11 2.62445 -0.00008 -0.00013 0.00009 -0.00004 2.62441 R12 2.64248 -0.00053 -0.00003 0.00128 0.00125 2.64373 R13 2.62485 0.00029 -0.00038 -0.00000 -0.00038 2.62447 R14 2.04605 -0.00003 0.00018 -0.00015 0.00003 2.04608 R15 2.62781 -0.00027 0.00033 0.00012 0.00045 2.62826 R16 2.04652 0.00003 -0.00023 0.00019 -0.00004 2.04648 R17 2.04435 0.00000 -0.00006 0.00010 0.00003 2.04439 R18 2.59822 -0.00044 0.00072 -0.00061 0.00011 2.59833 R19 2.85199 0.00019 -0.00049 0.00026 -0.00023 2.85176 R20 2.26445 -0.00004 0.00015 -0.00000 0.00014 2.26459 R21 2.88038 -0.00002 -0.00016 0.00016 0.00000 2.88038 R22 2.06761 -0.00000 0.00016 -0.00035 -0.00019 2.06742 R23 2.06821 -0.00002 -0.00011 0.00030 0.00019 2.06840 R24 2.06255 0.00000 0.00002 -0.00002 -0.00000 2.06255 R25 2.06071 0.00001 0.00003 -0.00009 -0.00007 2.06064 R26 2.06107 0.00001 -0.00012 0.00018 0.00007 2.06114 A1 1.89716 0.00002 -0.00010 0.00013 0.00003 1.89720 A2 1.93447 -0.00013 0.00172 -0.00282 -0.00109 1.93337 A3 1.93710 0.00011 -0.00152 0.00257 0.00105 1.93814 A4 1.90659 0.00007 0.00038 -0.00122 -0.00083 1.90576 A5 1.91299 -0.00008 -0.00047 0.00129 0.00081 1.91380 A6 1.87532 0.00001 -0.00000 0.00003 0.00002 1.87534 A7 2.07583 -0.00005 0.00030 -0.00024 0.00005 2.07587 A8 2.10498 -0.00001 -0.00014 0.00026 0.00010 2.10508 A9 2.10237 0.00006 -0.00011 -0.00002 -0.00015 2.10223 A10 2.05885 0.00001 0.00028 0.00003 0.00031 2.05916 A11 2.14087 -0.00001 -0.00026 0.00048 0.00022 2.14109 A12 2.08345 -0.00000 -0.00001 -0.00052 -0.00053 2.08292 A13 2.08726 0.00009 0.00009 0.00008 0.00017 2.08742 A14 2.08020 0.00012 -0.00142 0.00185 0.00043 2.08063 A15 2.11573 -0.00021 0.00134 -0.00193 -0.00060 2.11513 A16 2.11844 -0.00013 -0.00025 0.00069 0.00044 2.11888 A17 2.09587 0.00015 0.00294 -0.00715 -0.00421 2.09166 A18 2.06713 -0.00002 -0.00271 0.00656 0.00385 2.07099 A19 2.07962 0.00002 -0.00005 -0.00047 -0.00052 2.07909 A20 2.08478 0.00019 -0.00084 0.00121 0.00037 2.08516 A21 2.11878 -0.00021 0.00089 -0.00074 0.00015 2.11894 A22 2.09789 0.00004 0.00032 -0.00011 0.00021 2.09810 A23 2.09025 -0.00003 -0.00062 0.00066 0.00004 2.09029 A24 2.09504 -0.00000 0.00030 -0.00054 -0.00025 2.09479 A25 2.09968 -0.00003 -0.00010 0.00034 0.00024 2.09992 A26 2.10158 0.00010 -0.00082 0.00066 -0.00016 2.10142 A27 2.08190 -0.00007 0.00091 -0.00099 -0.00009 2.08182 A28 2.05769 0.00039 0.00381 -0.00684 -0.00303 2.05467 A29 1.91978 0.00004 -0.00093 0.00121 0.00023 1.92002 A30 2.15344 0.00003 0.00159 -0.00196 -0.00041 2.15303 A31 2.20996 -0.00007 -0.00053 0.00075 0.00018 2.21014 A32 1.97652 -0.00002 -0.00023 0.00034 0.00011 1.97664 A33 1.87640 0.00000 -0.00075 0.00165 0.00090 1.87730 A34 1.87164 -0.00000 0.00090 -0.00176 -0.00086 1.87078 A35 1.94729 0.00000 -0.00049 0.00112 0.00063 1.94792 A36 1.94531 0.00001 0.00054 -0.00122 -0.00068 1.94462 A37 1.83937 0.00001 0.00005 -0.00019 -0.00013 1.83924 A38 1.92292 -0.00000 -0.00001 -0.00001 -0.00002 1.92290 A39 1.94003 0.00000 0.00007 -0.00013 -0.00007 1.93996 A40 1.94058 0.00002 -0.00028 0.00033 0.00005 1.94063 A41 1.89134 -0.00000 -0.00006 0.00021 0.00015 1.89150 A42 1.89099 -0.00001 0.00024 -0.00038 -0.00014 1.89085 A43 1.87622 -0.00001 0.00005 -0.00003 0.00002 1.87624 D1 3.10540 -0.00002 0.00835 -0.01872 -0.01036 3.09504 D2 -0.03739 0.00004 0.00738 -0.01777 -0.01039 -0.04777 D3 -1.08217 0.00000 0.00982 -0.02185 -0.01204 -1.09421 D4 2.05822 0.00006 0.00884 -0.02090 -0.01206 2.04616 D5 1.00027 -0.00000 0.00995 -0.02199 -0.01204 0.98823 D6 -2.14252 0.00005 0.00897 -0.02104 -0.01207 -2.15458 D7 -3.07918 -0.00004 -0.00208 0.00781 0.00573 -3.07345 D8 0.06789 -0.00004 -0.00365 0.00909 0.00544 0.07333 D9 0.06361 -0.00010 -0.00111 0.00686 0.00576 0.06936 D10 -3.07251 -0.00009 -0.00268 0.00814 0.00546 -3.06705 D11 -3.13974 0.00002 -0.00049 0.00018 -0.00031 -3.14006 D12 0.00140 0.00002 -0.00011 -0.00116 -0.00127 0.00012 D13 -0.00344 0.00002 0.00103 -0.00106 -0.00003 -0.00347 D14 3.13770 0.00001 0.00141 -0.00239 -0.00099 3.13671 D15 3.13216 -0.00001 -0.00070 0.00040 -0.00030 3.13187 D16 -0.00264 -0.00004 0.00278 -0.00208 0.00070 -0.00194 D17 -0.00388 -0.00001 -0.00229 0.00170 -0.00059 -0.00447 D18 -3.13868 -0.00004 0.00118 -0.00078 0.00040 -3.13828 D19 0.00740 -0.00001 0.00014 0.00037 0.00051 0.00791 D20 3.08458 -0.00004 -0.00025 0.00236 0.00210 3.08667 D21 -3.13373 -0.00001 -0.00025 0.00173 0.00149 -3.13224 D22 -0.05655 -0.00003 -0.00065 0.00373 0.00307 -0.05348 D23 -0.00391 -0.00001 -0.00005 -0.00030 -0.00035 -0.00427 D24 3.13688 -0.00001 -0.00023 0.00012 -0.00010 3.13678 D25 -3.08212 0.00001 0.00016 -0.00178 -0.00163 -3.08376 D26 0.05867 0.00000 -0.00002 -0.00135 -0.00138 0.05729 D27 1.38584 0.00019 -0.04758 0.10157 0.05399 1.43982 D28 -1.81829 0.00016 -0.04789 0.10330 0.05542 -1.76288 D29 -0.00352 0.00002 -0.00122 0.00094 -0.00028 -0.00380 D30 3.13978 0.00002 -0.00060 0.00045 -0.00015 3.13963 D31 3.13888 0.00003 -0.00103 0.00050 -0.00054 3.13835 D32 -0.00100 0.00002 -0.00042 0.00001 -0.00040 -0.00140 D33 0.00739 -0.00002 0.00240 -0.00165 0.00076 0.00815 D34 -3.14091 0.00002 -0.00104 0.00081 -0.00023 -3.14114 D35 -3.13591 -0.00001 0.00178 -0.00116 0.00062 -3.13529 D36 -0.00103 0.00002 -0.00166 0.00130 -0.00036 -0.00140 D37 -3.10650 -0.00003 0.00099 0.00005 0.00105 -3.10545 D38 0.03675 0.00002 0.00075 -0.00159 -0.00086 0.03589 D39 -3.11557 0.00002 -0.01088 0.02211 0.01124 -3.10433 D40 -0.95628 0.00002 -0.01220 0.02497 0.01278 -0.94351 D41 1.01430 0.00003 -0.01206 0.02470 0.01264 1.02694 D42 0.02430 -0.00003 -0.01058 0.02381 0.01322 0.03753 D43 2.18359 -0.00003 -0.01191 0.02667 0.01476 2.19835 D44 -2.12902 -0.00002 -0.01177 0.02641 0.01463 -2.11439 D45 -3.13774 0.00000 -0.00219 0.00469 0.00250 -3.13524 D46 -1.04088 0.00000 -0.00222 0.00486 0.00264 -1.03824 D47 1.04867 0.00000 -0.00230 0.00496 0.00266 1.05133 D48 1.02553 0.00001 -0.00067 0.00144 0.00077 1.02629 D49 3.12239 0.00001 -0.00071 0.00161 0.00090 3.12329 D50 -1.07125 0.00001 -0.00079 0.00171 0.00092 -1.07033 D51 -1.02550 -0.00001 -0.00078 0.00174 0.00096 -1.02454 D52 1.07136 -0.00001 -0.00081 0.00191 0.00110 1.07246 D53 -3.12228 -0.00001 -0.00089 0.00201 0.00112 -3.12116 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.147016 0.001800 NO RMS Displacement 0.036582 0.001200 NO Predicted change in Energy=-8.857809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060585 0.115743 -0.135125 2 6 0 -0.013447 0.195152 1.375861 3 6 0 1.249743 0.050387 2.173503 4 6 0 1.147892 0.043457 3.568024 5 6 0 2.288631 -0.086006 4.334325 6 6 0 3.543432 -0.200956 3.750405 7 6 0 3.648095 -0.190037 2.365591 8 6 0 2.507750 -0.069938 1.578468 9 1 0 2.606712 -0.063537 0.501180 10 1 0 4.621628 -0.277166 1.899309 11 1 0 4.417960 -0.296488 4.381589 12 8 0 2.200570 -0.027409 5.729321 13 6 0 1.840657 -1.174665 6.396279 14 6 0 1.750332 -0.903724 7.878094 15 6 0 1.405292 -2.142521 8.696394 16 1 0 1.346656 -1.889130 9.756405 17 1 0 0.446700 -2.562216 8.389754 18 1 0 2.159250 -2.920597 8.570761 19 1 0 2.702365 -0.465699 8.192209 20 1 0 1.006773 -0.112703 8.017537 21 8 0 1.636273 -2.219801 5.846726 22 1 0 0.173100 0.141356 4.026648 23 8 0 -1.077356 0.374400 1.934626 24 1 0 -0.946701 0.193304 -0.538211 25 1 0 0.671991 0.928420 -0.536692 26 1 0 0.513780 -0.825081 -0.456939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514881 0.000000 3 C 2.597716 1.500946 0.000000 4 C 3.860153 2.485418 1.398253 0.000000 5 C 4.998088 3.759139 2.401468 1.380313 0.000000 6 C 5.227606 4.294968 2.794782 2.414873 1.388777 7 C 4.383755 3.812456 2.418014 2.784130 2.394761 8 C 2.993242 2.543178 1.396827 2.412552 2.764601 9 H 2.630549 2.774386 2.156619 3.397814 3.846385 10 H 5.009632 4.688390 3.398836 3.867073 3.377680 11 H 6.289464 5.377126 3.877315 3.386856 2.140228 12 O 6.244338 4.889174 3.681572 2.405069 1.399000 13 C 6.891520 5.524373 4.436414 3.156385 2.374344 14 C 8.252650 6.826235 5.805452 4.453851 3.676510 15 C 9.214322 7.814586 6.883397 5.580764 4.902773 16 H 10.174275 8.742291 7.827613 6.486175 5.791159 17 H 8.943942 7.550464 6.790607 5.525421 5.096158 18 H 9.456014 8.136037 7.111882 5.902189 5.098925 19 H 8.755659 7.367155 6.212993 4.904968 3.898539 20 H 8.210564 6.726625 5.851356 4.454488 3.899990 21 O 6.612117 5.342491 4.335404 3.248589 2.695553 22 H 4.163372 2.657887 2.145129 1.081729 2.149844 23 O 2.376065 1.215011 2.361659 2.780151 4.159374 24 H 1.087713 2.129469 3.492590 4.612043 5.855510 25 H 1.093397 2.159945 2.906870 4.225912 5.231576 26 H 1.092748 2.162868 2.868329 4.166148 5.162610 6 7 8 9 10 6 C 0.000000 7 C 1.388807 0.000000 8 C 2.409796 1.390817 0.000000 9 H 3.384345 2.139277 1.081843 0.000000 10 H 2.143566 1.082949 2.148107 2.461765 0.000000 11 H 1.082737 2.160619 3.399664 4.288643 2.490697 12 O 2.397813 3.665578 4.162421 5.244017 4.537940 13 C 3.293660 4.525790 4.987658 6.047614 5.363026 14 C 4.554877 5.873546 6.399544 7.473831 6.662041 15 C 5.727488 6.994386 7.495057 8.539737 7.747564 16 H 6.614212 7.925130 8.457911 9.517338 8.663593 17 H 6.057132 7.222652 7.540092 8.552113 8.048438 18 H 5.705106 6.940948 7.559092 8.572114 7.586785 19 H 4.528477 5.909304 6.628429 7.702130 6.581771 20 H 4.964961 6.239155 6.611836 7.684910 7.108231 21 O 3.479590 4.503962 4.857922 5.845176 5.316792 22 H 3.398915 3.865814 3.389516 4.288749 4.948750 23 O 4.997976 4.778515 3.630051 3.977300 5.736218 24 H 6.221653 5.448960 4.059909 3.711206 6.096649 25 H 5.282032 4.304809 2.973320 2.409212 4.794493 26 H 5.222075 4.265429 2.947718 2.424522 4.767235 11 12 13 14 15 11 H 0.000000 12 O 2.608755 0.000000 13 C 3.387132 1.374979 0.000000 14 C 4.439653 2.363867 1.509087 0.000000 15 C 5.576876 3.729569 2.533144 1.524233 0.000000 16 H 6.392032 4.518029 3.470583 2.159174 1.091452 17 H 6.080281 4.071757 2.800421 2.170679 1.090445 18 H 5.434784 4.055370 2.806805 2.171354 1.090706 19 H 4.182430 2.551414 2.114365 1.094030 2.179067 20 H 4.988997 2.582316 2.109883 1.094550 2.177114 21 O 3.685586 2.266891 1.198369 2.423122 2.860058 22 H 4.282117 2.652963 3.182422 4.291094 5.342370 23 O 6.052786 5.030502 5.551643 6.704791 7.630199 24 H 7.295473 7.016836 7.597885 8.905709 9.811518 25 H 6.302553 6.520205 7.338585 8.679181 9.757985 26 H 6.239663 6.461529 6.989235 8.426626 9.290530 16 17 18 19 20 16 H 0.000000 17 H 1.769379 0.000000 18 H 1.769177 1.758985 0.000000 19 H 2.512133 3.085844 2.542597 0.000000 20 H 2.508959 2.540146 3.085212 1.740733 0.000000 21 O 3.934312 2.828307 2.860942 3.116844 3.090073 22 H 6.191141 5.140121 5.828320 4.910967 4.084942 23 O 8.495859 7.253628 8.085228 7.358627 6.448462 24 H 10.750588 9.446852 10.115171 9.485263 8.781260 25 H 10.693063 9.587321 9.998628 9.069713 8.623853 26 H 10.302344 9.015881 9.412658 8.928988 8.518642 21 22 23 24 25 21 O 0.000000 22 H 3.320936 0.000000 23 O 5.422009 2.448367 0.000000 24 H 7.298099 4.700488 2.482900 0.000000 25 H 7.182559 4.657513 3.078078 1.777797 0.000000 26 H 6.552971 4.599197 3.112885 1.782335 1.762429 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 4.380783 -0.817682 0.406499 2 6 0 2.964215 -1.107872 -0.045149 3 6 0 1.964634 0.011623 -0.065311 4 6 0 0.643402 -0.294639 -0.405403 5 6 0 -0.303021 0.709652 -0.436177 6 6 0 0.029223 2.026239 -0.144779 7 6 0 1.341663 2.334113 0.189136 8 6 0 2.305730 1.332652 0.234128 9 1 0 3.323424 1.589328 0.496422 10 1 0 1.612617 3.357671 0.416494 11 1 0 -0.737318 2.789974 -0.182754 12 8 0 -1.611232 0.421302 -0.839466 13 6 0 -2.467176 -0.108638 0.097064 14 6 0 -3.807413 -0.397829 -0.533395 15 6 0 -4.832579 -0.941482 0.454917 16 1 0 -5.778018 -1.138478 -0.053616 17 1 0 -4.486739 -1.870342 0.909543 18 1 0 -5.018218 -0.230878 1.261280 19 1 0 -4.154986 0.524682 -1.007808 20 1 0 -3.633562 -1.099339 -1.355404 21 8 0 -2.158177 -0.299196 1.239122 22 1 0 0.382560 -1.317592 -0.641341 23 8 0 2.641076 -2.228083 -0.387145 24 1 0 4.945655 -1.747207 0.401820 25 1 0 4.862509 -0.100956 -0.264143 26 1 0 4.391985 -0.385870 1.410248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4223112 0.3412032 0.2945140 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 839.7413081474 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= 1.39D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999953 0.009518 0.000668 -0.001774 Ang= 1.11 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) = -652.287503505 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.000027076 0.000071787 -0.000023755 2 6 0.000056821 0.000278782 0.000120159 3 6 -0.000349840 -0.000008519 0.000535134 4 6 -0.000177036 0.000220770 -0.000944517 5 6 0.000042375 0.000075000 0.001090798 6 6 -0.000260349 -0.000052102 0.000620178 7 6 -0.000203313 0.000000494 -0.000567194 8 6 0.000560197 0.000058288 -0.000065698 9 1 0.000092661 -0.000095000 0.000008134 10 1 0.000046584 -0.000033165 -0.000006003 11 1 0.000095371 0.000017508 -0.000203974 12 8 -0.000182891 -0.000685932 -0.000662286 13 6 0.000151744 0.000537902 -0.000386189 14 6 -0.000025705 0.000049018 0.000311054 15 6 0.000017290 0.000020017 -0.000032308 16 1 0.000000310 -0.000006777 0.000002751 17 1 -0.000009374 -0.000006213 -0.000002152 18 1 0.000003417 -0.000013668 0.000010402 19 1 0.000028831 -0.000034742 -0.000008024 20 1 0.000013990 -0.000026433 -0.000024418 21 8 0.000094941 0.000023177 0.000076346 22 1 0.000035655 -0.000083589 0.000179106 23 8 -0.000033712 -0.000193661 -0.000036034 24 1 -0.000008827 -0.000071607 -0.000011410 25 1 0.000078512 -0.000027435 0.000090293 26 1 -0.000094729 -0.000013902 -0.000070391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090798 RMS 0.000266307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723404 RMS 0.000142524 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 2 3 4 5 6 7 8 9 DE= -1.15D-05 DEPred=-8.86D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 7.3078D-01 2.6952D-01 Trust test= 1.30D+00 RLast= 8.98D-02 DXMaxT set to 4.35D-01 ITU= 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00027 0.00448 0.00598 0.00713 0.00903 Eigenvalues --- 0.01715 0.02044 0.02094 0.02139 0.02198 Eigenvalues --- 0.02222 0.02226 0.02236 0.02399 0.02566 Eigenvalues --- 0.03542 0.03882 0.05068 0.05251 0.05573 Eigenvalues --- 0.05642 0.07203 0.07467 0.09699 0.13325 Eigenvalues --- 0.15917 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16007 0.16015 0.16220 0.16941 Eigenvalues --- 0.21660 0.21901 0.23163 0.23677 0.24114 Eigenvalues --- 0.24999 0.25008 0.25012 0.25167 0.26021 Eigenvalues --- 0.29977 0.30613 0.30894 0.31822 0.32463 Eigenvalues --- 0.34324 0.34365 0.34464 0.34489 0.34650 Eigenvalues --- 0.34733 0.34756 0.35081 0.35649 0.35776 Eigenvalues --- 0.35836 0.35947 0.42530 0.42963 0.46510 Eigenvalues --- 0.46887 0.47282 0.48505 0.50083 0.62806 Eigenvalues --- 0.97510 1.06079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.42651280D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: -1.25293 3.00000 -0.74707 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07838110 RMS(Int)= 0.00280436 Iteration 2 RMS(Cart)= 0.00452309 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86271 0.00002 -0.00003 -0.00008 -0.00011 2.86260 R2 2.05548 0.00001 0.00000 0.00001 0.00001 2.05549 R3 2.06622 -0.00001 -0.00012 0.00054 0.00042 2.06664 R4 2.06499 -0.00001 0.00012 -0.00055 -0.00043 2.06457 R5 2.83638 -0.00005 0.00002 -0.00038 -0.00036 2.83602 R6 2.29604 -0.00002 -0.00004 0.00016 0.00012 2.29616 R7 2.64232 -0.00033 -0.00011 0.00065 0.00054 2.64286 R8 2.63962 0.00044 0.00026 -0.00083 -0.00057 2.63905 R9 2.60841 0.00034 0.00001 -0.00077 -0.00076 2.60765 R10 2.04417 0.00004 0.00007 0.00011 0.00018 2.04435 R11 2.62441 -0.00004 0.00012 -0.00031 -0.00019 2.62422 R12 2.64373 -0.00072 -0.00054 0.00230 0.00176 2.64549 R13 2.62447 0.00037 0.00015 -0.00055 -0.00040 2.62406 R14 2.04608 -0.00004 -0.00003 0.00004 0.00001 2.04608 R15 2.62826 -0.00036 -0.00024 0.00080 0.00055 2.62882 R16 2.04648 0.00005 0.00008 -0.00009 -0.00001 2.04646 R17 2.04439 -0.00000 -0.00000 0.00007 0.00007 2.04446 R18 2.59833 -0.00055 0.00011 -0.00054 -0.00043 2.59790 R19 2.85176 0.00025 0.00006 -0.00008 -0.00002 2.85175 R20 2.26459 -0.00007 -0.00019 0.00042 0.00023 2.26482 R21 2.88038 -0.00001 0.00010 -0.00012 -0.00003 2.88036 R22 2.06742 0.00001 0.00012 -0.00052 -0.00039 2.06702 R23 2.06840 -0.00003 -0.00012 0.00048 0.00037 2.06877 R24 2.06255 0.00000 -0.00000 0.00001 0.00000 2.06255 R25 2.06064 0.00001 0.00004 -0.00017 -0.00013 2.06051 R26 2.06114 0.00001 -0.00004 0.00019 0.00016 2.06129 A1 1.89720 0.00002 -0.00008 0.00021 0.00012 1.89732 A2 1.93337 -0.00013 0.00073 -0.00339 -0.00266 1.93071 A3 1.93814 0.00011 -0.00067 0.00316 0.00249 1.94064 A4 1.90576 0.00009 0.00035 -0.00173 -0.00138 1.90438 A5 1.91380 -0.00010 -0.00029 0.00161 0.00132 1.91512 A6 1.87534 0.00001 -0.00003 0.00009 0.00007 1.87541 A7 2.07587 -0.00006 -0.00004 -0.00001 -0.00005 2.07582 A8 2.10508 -0.00002 -0.00001 0.00022 0.00021 2.10530 A9 2.10223 0.00008 0.00005 -0.00021 -0.00016 2.10206 A10 2.05916 -0.00003 -0.00039 0.00101 0.00062 2.05978 A11 2.14109 -0.00003 -0.00008 0.00053 0.00046 2.14155 A12 2.08292 0.00005 0.00046 -0.00154 -0.00107 2.08184 A13 2.08742 0.00007 -0.00035 0.00089 0.00054 2.08796 A14 2.08063 0.00015 -0.00037 0.00183 0.00145 2.08208 A15 2.11513 -0.00022 0.00073 -0.00272 -0.00199 2.11314 A16 2.11888 -0.00016 -0.00009 0.00072 0.00064 2.11951 A17 2.09166 0.00030 0.00283 -0.01106 -0.00823 2.08342 A18 2.07099 -0.00014 -0.00282 0.01053 0.00771 2.07869 A19 2.07909 0.00007 0.00040 -0.00139 -0.00099 2.07810 A20 2.08516 0.00019 -0.00059 0.00209 0.00150 2.08666 A21 2.11894 -0.00026 0.00019 -0.00070 -0.00051 2.11843 A22 2.09810 0.00001 -0.00032 0.00081 0.00049 2.09859 A23 2.09029 -0.00002 0.00023 -0.00024 -0.00001 2.09029 A24 2.09479 0.00001 0.00008 -0.00057 -0.00049 2.09430 A25 2.09992 -0.00005 -0.00010 0.00049 0.00039 2.10031 A26 2.10142 0.00013 0.00018 -0.00009 0.00008 2.10150 A27 2.08182 -0.00008 -0.00006 -0.00041 -0.00048 2.08134 A28 2.05467 0.00055 0.00084 -0.00641 -0.00557 2.04910 A29 1.92002 0.00008 -0.00006 0.00076 0.00070 1.92071 A30 2.15303 0.00001 -0.00011 -0.00093 -0.00105 2.15198 A31 2.21014 -0.00008 0.00017 0.00018 0.00035 2.21049 A32 1.97664 -0.00002 0.00007 0.00011 0.00018 1.97681 A33 1.87730 0.00000 -0.00049 0.00231 0.00182 1.87912 A34 1.87078 -0.00000 0.00048 -0.00225 -0.00177 1.86901 A35 1.94792 -0.00000 -0.00045 0.00175 0.00130 1.94921 A36 1.94462 0.00001 0.00044 -0.00186 -0.00142 1.94320 A37 1.83924 0.00001 -0.00005 -0.00009 -0.00014 1.83910 A38 1.92290 0.00000 0.00003 -0.00006 -0.00003 1.92287 A39 1.93996 -0.00000 0.00003 -0.00018 -0.00015 1.93981 A40 1.94063 0.00002 0.00000 0.00017 0.00017 1.94080 A41 1.89150 -0.00000 -0.00011 0.00042 0.00031 1.89181 A42 1.89085 -0.00001 0.00009 -0.00042 -0.00034 1.89051 A43 1.87624 -0.00001 -0.00003 0.00007 0.00004 1.87628 D1 3.09504 -0.00002 0.00449 -0.02313 -0.01864 3.07641 D2 -0.04777 0.00003 0.00523 -0.02440 -0.01916 -0.06694 D3 -1.09421 0.00003 0.00531 -0.02719 -0.02187 -1.11608 D4 2.04616 0.00007 0.00606 -0.02846 -0.02240 2.02376 D5 0.98823 0.00003 0.00532 -0.02723 -0.02191 0.96632 D6 -2.15458 0.00007 0.00607 -0.02850 -0.02244 -2.17702 D7 -3.07345 -0.00007 0.00016 0.00593 0.00610 -3.06735 D8 0.07333 -0.00006 0.00091 0.00482 0.00574 0.07906 D9 0.06936 -0.00011 -0.00058 0.00720 0.00663 0.07599 D10 -3.06705 -0.00010 0.00017 0.00609 0.00626 -3.06078 D11 -3.14006 0.00003 -0.00009 0.00004 -0.00005 -3.14010 D12 0.00012 0.00003 0.00037 -0.00253 -0.00216 -0.00204 D13 -0.00347 0.00002 -0.00081 0.00112 0.00030 -0.00316 D14 3.13671 0.00002 -0.00035 -0.00145 -0.00181 3.13490 D15 3.13187 -0.00000 0.00044 -0.00110 -0.00066 3.13121 D16 -0.00194 -0.00006 -0.00071 0.00077 0.00005 -0.00189 D17 -0.00447 0.00001 0.00120 -0.00223 -0.00103 -0.00550 D18 -3.13828 -0.00005 0.00004 -0.00037 -0.00032 -3.13860 D19 0.00791 -0.00002 0.00011 0.00055 0.00066 0.00857 D20 3.08667 -0.00007 -0.00148 0.00451 0.00301 3.08968 D21 -3.13224 -0.00002 -0.00036 0.00317 0.00281 -3.12943 D22 -0.05348 -0.00007 -0.00195 0.00712 0.00516 -0.04832 D23 -0.00427 -0.00001 0.00022 -0.00110 -0.00088 -0.00515 D24 3.13678 -0.00001 -0.00009 -0.00045 -0.00054 3.13624 D25 -3.08376 0.00002 0.00161 -0.00425 -0.00266 -3.08642 D26 0.05729 0.00003 0.00130 -0.00361 -0.00232 0.05497 D27 1.43982 0.00021 -0.03965 0.15875 0.11910 1.55892 D28 -1.76288 0.00017 -0.04111 0.16227 0.12115 -1.64172 D29 -0.00380 0.00003 0.00017 -0.00003 0.00014 -0.00366 D30 3.13963 0.00003 -0.00010 0.00036 0.00027 3.13990 D31 3.13835 0.00003 0.00048 -0.00068 -0.00021 3.13814 D32 -0.00140 0.00003 0.00022 -0.00030 -0.00008 -0.00149 D33 0.00815 -0.00003 -0.00089 0.00169 0.00081 0.00896 D34 -3.14114 0.00002 0.00026 -0.00015 0.00011 -3.14103 D35 -3.13529 -0.00003 -0.00062 0.00130 0.00069 -3.13460 D36 -0.00140 0.00003 0.00053 -0.00054 -0.00001 -0.00141 D37 -3.10545 -0.00004 -0.00127 0.00274 0.00147 -3.10398 D38 0.03589 0.00003 0.00106 -0.00255 -0.00149 0.03440 D39 -3.10433 0.00003 -0.00622 0.02956 0.02334 -3.08099 D40 -0.94351 0.00002 -0.00711 0.03355 0.02644 -0.91707 D41 1.02694 0.00003 -0.00717 0.03346 0.02629 1.05323 D42 0.03753 -0.00004 -0.00865 0.03506 0.02641 0.06394 D43 2.19835 -0.00006 -0.00954 0.03905 0.02952 2.22787 D44 -2.11439 -0.00004 -0.00959 0.03896 0.02937 -2.08502 D45 -3.13524 -0.00000 -0.00165 0.00689 0.00525 -3.12999 D46 -1.03824 -0.00000 -0.00175 0.00727 0.00552 -1.03273 D47 1.05133 -0.00000 -0.00177 0.00735 0.00558 1.05690 D48 1.02629 0.00001 -0.00072 0.00248 0.00176 1.02805 D49 3.12329 0.00001 -0.00082 0.00285 0.00203 3.12532 D50 -1.07033 0.00001 -0.00084 0.00294 0.00209 -1.06823 D51 -1.02454 -0.00001 -0.00065 0.00267 0.00202 -1.02252 D52 1.07246 -0.00001 -0.00076 0.00305 0.00229 1.07475 D53 -3.12116 -0.00001 -0.00078 0.00313 0.00235 -3.11881 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.315551 0.001800 NO RMS Displacement 0.080638 0.001200 NO Predicted change in Energy=-2.151257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077935 0.145027 -0.162850 2 6 0 -0.011300 0.250786 1.345638 3 6 0 1.235126 0.068204 2.161332 4 6 0 1.115874 0.079420 3.554733 5 6 0 2.240797 -0.083756 4.337085 6 6 0 3.498296 -0.249981 3.771850 7 6 0 3.620558 -0.257522 2.388670 8 6 0 2.495388 -0.104728 1.585033 9 1 0 2.608993 -0.113562 0.509171 10 1 0 4.596028 -0.384768 1.935870 11 1 0 4.361142 -0.370537 4.414728 12 8 0 2.125001 -0.009089 5.730220 13 6 0 1.851288 -1.174694 6.405786 14 6 0 1.710294 -0.896046 7.882199 15 6 0 1.488540 -2.154050 8.713761 16 1 0 1.381923 -1.894123 9.768438 17 1 0 0.588419 -2.681480 8.396712 18 1 0 2.326232 -2.845538 8.614072 19 1 0 2.602493 -0.351086 8.203826 20 1 0 0.881490 -0.190358 7.998632 21 8 0 1.743980 -2.238905 5.865121 22 1 0 0.140603 0.219617 4.001425 23 8 0 -1.073757 0.481507 1.888185 24 1 0 -0.922824 0.237387 -0.578878 25 1 0 0.709055 0.940933 -0.568102 26 1 0 0.517090 -0.808112 -0.466616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514822 0.000000 3 C 2.597463 1.500756 0.000000 4 C 3.860317 2.485958 1.398540 0.000000 5 C 4.997973 3.759337 2.401743 1.379911 0.000000 6 C 5.228457 4.295874 2.795881 2.414867 1.388677 7 C 4.384345 3.812701 2.418278 2.783286 2.393796 8 C 2.993585 2.543066 1.396527 2.411781 2.763883 9 H 2.631489 2.774592 2.156428 3.397366 3.845696 10 H 5.009838 4.688260 3.398777 3.866221 3.376915 11 H 6.290142 5.378067 3.878436 3.387302 2.141059 12 O 6.240393 4.884248 3.678969 2.399774 1.399932 13 C 6.930615 5.577305 4.465405 3.200334 2.370946 14 C 8.274735 6.856073 5.820986 4.475693 3.675470 15 C 9.277380 7.894428 6.923652 5.634078 4.899724 16 H 10.221986 8.802571 7.857502 6.525012 5.789187 17 H 9.028613 7.659993 6.845361 5.598709 5.095007 18 H 9.541105 8.239017 7.163676 5.968019 5.091891 19 H 8.753330 7.364028 6.209447 4.899942 3.892811 20 H 8.207799 6.727110 5.853716 4.458245 3.907174 21 O 6.692927 5.450257 4.393147 3.332723 2.688194 22 H 4.165414 2.660310 2.146357 1.081823 2.148376 23 O 2.376206 1.215073 2.361434 2.780925 4.159676 24 H 1.087717 2.129511 3.492008 4.611723 5.854770 25 H 1.093621 2.158151 2.913454 4.231487 5.239951 26 H 1.092523 2.164423 2.861750 4.161430 5.154745 6 7 8 9 10 6 C 0.000000 7 C 1.388594 0.000000 8 C 2.410206 1.391110 0.000000 9 H 3.384456 2.139277 1.081879 0.000000 10 H 2.143363 1.082941 2.148069 2.461165 0.000000 11 H 1.082741 2.160127 3.399833 4.288291 2.490002 12 O 2.403993 3.669382 4.162801 5.244474 4.543589 13 C 3.241196 4.484278 4.979895 6.039055 5.304501 14 C 4.528722 5.851127 6.395065 7.468700 6.629306 15 C 5.664546 6.938955 7.485468 8.528441 7.663331 16 H 6.568204 7.883586 8.450435 9.508424 8.599869 17 H 5.980712 7.153042 7.528290 8.537577 7.942185 18 H 5.617630 6.865037 7.546393 8.557632 7.470324 19 H 4.522731 5.904342 6.624242 7.698323 6.577430 20 H 4.971611 6.243291 6.614095 7.686494 7.112852 21 O 3.378643 4.419631 4.841330 5.826794 5.197212 22 H 3.398136 3.865065 3.389567 4.289498 4.947991 23 O 4.998694 4.778414 3.629651 3.977239 5.735780 24 H 6.221950 5.449183 4.060016 3.712243 6.096619 25 H 5.294651 4.319218 2.986701 2.425333 4.809981 26 H 5.211880 4.252919 2.935587 2.410522 4.752778 11 12 13 14 15 11 H 0.000000 12 O 2.619444 0.000000 13 C 3.303081 1.374752 0.000000 14 C 4.396193 2.364252 1.509079 0.000000 15 C 5.469410 3.729270 2.533273 1.524219 0.000000 16 H 6.313420 4.518044 3.470635 2.159140 1.091454 17 H 5.952318 4.075897 2.798040 2.170507 1.090376 18 H 5.282137 4.050005 2.809594 2.171529 1.090790 19 H 4.177378 2.542378 2.115559 1.093821 2.179818 20 H 4.998480 2.593236 2.108692 1.094745 2.176236 21 O 3.527602 2.266154 1.198490 2.423429 2.861329 22 H 4.281594 2.641756 3.263664 4.332325 5.445855 23 O 6.053720 5.023343 5.630952 6.751059 7.752420 24 H 7.295613 7.011042 7.646908 8.933521 9.893775 25 H 6.315559 6.525052 7.376699 8.705433 9.815269 26 H 6.228621 6.451712 7.010305 8.434108 9.329233 16 17 18 19 20 16 H 0.000000 17 H 1.769523 0.000000 18 H 1.769031 1.759021 0.000000 19 H 2.513716 3.086169 2.543013 0.000000 20 H 2.507082 2.539694 3.084806 1.740629 0.000000 21 O 3.935206 2.817827 2.874674 3.125771 3.080958 22 H 6.266356 5.285400 5.953878 4.903751 4.085909 23 O 8.589085 7.424840 8.238126 7.354954 6.450733 24 H 10.813054 9.558497 10.226002 9.482091 8.775659 25 H 10.739384 9.669764 10.063049 9.066485 8.642829 26 H 10.328779 9.059425 9.480664 8.929409 8.495577 21 22 23 24 25 21 O 0.000000 22 H 3.476854 0.000000 23 O 5.581784 2.451335 0.000000 24 H 7.400608 4.702167 2.483701 0.000000 25 H 7.250435 4.660903 3.069664 1.777111 0.000000 26 H 6.606309 4.600148 3.120736 1.782982 1.762472 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 4.411591 -0.736535 0.453726 2 6 0 3.010859 -1.075419 -0.012956 3 6 0 1.979421 0.013491 -0.064760 4 6 0 0.670631 -0.337295 -0.411070 5 6 0 -0.303988 0.637759 -0.470595 6 6 0 -0.013820 1.969194 -0.203187 7 6 0 1.285598 2.321297 0.137002 8 6 0 2.278067 1.349390 0.211771 9 1 0 3.284972 1.641455 0.478798 10 1 0 1.524797 3.356551 0.346271 11 1 0 -0.801145 2.709995 -0.263703 12 8 0 -1.597648 0.291494 -0.878457 13 6 0 -2.481399 -0.111125 0.094592 14 6 0 -3.800763 -0.492743 -0.530683 15 6 0 -4.864721 -0.871834 0.492805 16 1 0 -5.791403 -1.149230 -0.012747 17 1 0 -4.540307 -1.714879 1.103501 18 1 0 -5.077369 -0.041052 1.166901 19 1 0 -4.123962 0.342023 -1.159294 20 1 0 -3.602135 -1.317328 -1.222833 21 8 0 -2.206076 -0.144261 1.260558 22 1 0 0.440388 -1.371111 -0.631420 23 8 0 2.725592 -2.209709 -0.342216 24 1 0 4.998266 -1.651757 0.489901 25 1 0 4.887508 -0.033124 -0.235276 26 1 0 4.396595 -0.268823 1.440957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4568177 0.3361269 0.2931083 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 839.2813597275 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= 1.42D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999716 0.023476 0.001463 -0.003958 Ang= 2.73 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) = -652.287534094 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000061367 0.000281876 -0.000046086 2 6 0.000040550 0.000203498 0.000164185 3 6 -0.000302549 0.000033908 0.000649032 4 6 -0.000206697 0.000330223 -0.000947876 5 6 -0.000230901 0.000270459 0.001360452 6 6 -0.000159628 0.000015075 0.000532207 7 6 -0.000200022 -0.000030841 -0.000613243 8 6 0.000675451 0.000046841 -0.000119625 9 1 0.000082453 -0.000086815 0.000016320 10 1 0.000052634 -0.000048973 0.000003944 11 1 0.000060519 -0.000033994 -0.000213700 12 8 -0.000065943 -0.000926901 -0.000998133 13 6 0.000207267 0.000701445 -0.000270920 14 6 -0.000142435 0.000071421 0.000301126 15 6 0.000031571 0.000004497 -0.000019612 16 1 -0.000001886 -0.000014360 -0.000000145 17 1 -0.000016205 -0.000008066 -0.000000111 18 1 0.000001370 -0.000010957 0.000010072 19 1 0.000073715 -0.000056161 -0.000018717 20 1 0.000043291 -0.000024613 -0.000030573 21 8 0.000081601 -0.000087439 0.000166141 22 1 0.000017659 -0.000150381 0.000128261 23 8 -0.000039782 -0.000235434 -0.000065805 24 1 -0.000014715 -0.000090559 -0.000008444 25 1 0.000086476 -0.000090062 0.000078302 26 1 -0.000135161 -0.000063686 -0.000057053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360452 RMS 0.000315476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212970 RMS 0.000189647 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 2 3 4 5 6 7 8 9 10 DE= -3.06D-05 DEPred=-2.15D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 7.3078D-01 5.7279D-01 Trust test= 1.42D+00 RLast= 1.91D-01 DXMaxT set to 5.73D-01 ITU= 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00006 0.00448 0.00605 0.00723 0.00880 Eigenvalues --- 0.01714 0.02054 0.02118 0.02155 0.02198 Eigenvalues --- 0.02222 0.02227 0.02239 0.02479 0.02602 Eigenvalues --- 0.03533 0.03881 0.05030 0.05257 0.05572 Eigenvalues --- 0.05642 0.07206 0.07555 0.09700 0.13321 Eigenvalues --- 0.15789 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16009 0.16024 0.16170 0.16750 Eigenvalues --- 0.21656 0.21900 0.23051 0.23677 0.24052 Eigenvalues --- 0.24999 0.25000 0.25012 0.25157 0.26027 Eigenvalues --- 0.29976 0.30846 0.31678 0.32359 0.34323 Eigenvalues --- 0.34345 0.34461 0.34466 0.34649 0.34730 Eigenvalues --- 0.34756 0.35078 0.35640 0.35755 0.35777 Eigenvalues --- 0.35943 0.40949 0.42562 0.43636 0.46496 Eigenvalues --- 0.46800 0.47730 0.48085 0.53106 0.63819 Eigenvalues --- 0.97533 1.06034 Eigenvalue 1 is 6.45D-05 Eigenvector: D28 D27 D43 D44 D42 1 -0.63975 -0.63086 -0.15155 -0.15086 -0.13616 D40 D41 D39 D4 D6 1 -0.13467 -0.13398 -0.11927 0.11030 0.11007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.07892479D-04. 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. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.90651 0.00000 0.00000 0.09349 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13951451 RMS(Int)= 0.03549176 Iteration 2 RMS(Cart)= 0.13196838 RMS(Int)= 0.01061034 Iteration 3 RMS(Cart)= 0.04223122 RMS(Int)= 0.00064541 Iteration 4 RMS(Cart)= 0.00097964 RMS(Int)= 0.00001648 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86260 0.00003 0.00004 -0.00036 -0.00032 2.86228 R2 2.05549 0.00001 -0.00000 0.00002 0.00002 2.05551 R3 2.06664 -0.00004 -0.00010 0.00149 0.00139 2.06804 R4 2.06457 0.00002 0.00010 -0.00153 -0.00144 2.06313 R5 2.83602 -0.00003 0.00007 -0.00144 -0.00136 2.83466 R6 2.29616 -0.00004 -0.00003 0.00041 0.00038 2.29654 R7 2.64286 -0.00034 -0.00020 0.00204 0.00184 2.64470 R8 2.63905 0.00053 0.00021 -0.00193 -0.00172 2.63733 R9 2.60765 0.00035 0.00028 -0.00244 -0.00216 2.60549 R10 2.04435 0.00002 -0.00005 0.00050 0.00045 2.04480 R11 2.62422 0.00011 0.00002 -0.00033 -0.00031 2.62391 R12 2.64549 -0.00089 -0.00057 0.00587 0.00530 2.65079 R13 2.62406 0.00036 0.00016 -0.00167 -0.00151 2.62255 R14 2.04608 -0.00007 -0.00001 -0.00008 -0.00009 2.04600 R15 2.62882 -0.00043 -0.00019 0.00188 0.00168 2.63050 R16 2.04646 0.00005 0.00001 -0.00003 -0.00003 2.04643 R17 2.04446 -0.00001 -0.00002 0.00024 0.00022 2.04468 R18 2.59790 -0.00048 -0.00001 -0.00185 -0.00186 2.59604 R19 2.85175 0.00023 0.00008 0.00007 0.00015 2.85189 R20 2.26482 -0.00000 -0.00005 0.00092 0.00087 2.26568 R21 2.88036 0.00002 -0.00001 0.00001 -0.00000 2.88036 R22 2.06702 0.00003 0.00009 -0.00145 -0.00136 2.06566 R23 2.06877 -0.00005 -0.00009 0.00135 0.00125 2.07002 R24 2.06255 -0.00000 0.00000 0.00001 0.00001 2.06256 R25 2.06051 0.00002 0.00003 -0.00050 -0.00047 2.06005 R26 2.06129 0.00001 -0.00004 0.00059 0.00056 2.06185 A1 1.89732 0.00001 -0.00001 0.00028 0.00024 1.89756 A2 1.93071 -0.00006 0.00057 -0.00953 -0.00897 1.92174 A3 1.94064 0.00005 -0.00054 0.00914 0.00859 1.94923 A4 1.90438 0.00010 0.00040 -0.00477 -0.00440 1.89998 A5 1.91512 -0.00011 -0.00039 0.00435 0.00393 1.91905 A6 1.87541 0.00001 -0.00001 0.00036 0.00037 1.87577 A7 2.07582 -0.00004 -0.00001 -0.00007 -0.00007 2.07575 A8 2.10530 -0.00006 -0.00006 0.00060 0.00054 2.10584 A9 2.10206 0.00010 0.00006 -0.00054 -0.00047 2.10159 A10 2.05978 -0.00009 -0.00012 0.00211 0.00198 2.06176 A11 2.14155 -0.00007 -0.00012 0.00157 0.00145 2.14300 A12 2.08184 0.00016 0.00024 -0.00367 -0.00343 2.07842 A13 2.08796 0.00001 -0.00007 0.00185 0.00178 2.08973 A14 2.08208 0.00013 -0.00025 0.00549 0.00523 2.08731 A15 2.11314 -0.00014 0.00032 -0.00736 -0.00705 2.10609 A16 2.11951 -0.00021 -0.00021 0.00206 0.00185 2.12136 A17 2.08342 0.00048 0.00200 -0.03112 -0.02914 2.05429 A18 2.07869 -0.00027 -0.00181 0.02936 0.02754 2.10624 A19 2.07810 0.00015 0.00024 -0.00344 -0.00321 2.07490 A20 2.08666 0.00014 -0.00021 0.00605 0.00585 2.09250 A21 2.11843 -0.00029 -0.00003 -0.00261 -0.00264 2.11578 A22 2.09859 -0.00003 -0.00008 0.00196 0.00187 2.10047 A23 2.09029 -0.00001 -0.00004 -0.00033 -0.00037 2.08992 A24 2.09430 0.00004 0.00013 -0.00163 -0.00150 2.09280 A25 2.10031 -0.00008 -0.00011 0.00122 0.00111 2.10142 A26 2.10150 0.00013 0.00003 0.00053 0.00056 2.10206 A27 2.08134 -0.00006 0.00008 -0.00177 -0.00168 2.07966 A28 2.04910 0.00121 0.00155 -0.01643 -0.01487 2.03422 A29 1.92071 0.00003 -0.00015 0.00231 0.00214 1.92286 A30 2.15198 0.00018 0.00027 -0.00300 -0.00275 2.14923 A31 2.21049 -0.00021 -0.00012 0.00066 0.00052 2.21101 A32 1.97681 -0.00002 -0.00007 0.00062 0.00052 1.97734 A33 1.87912 -0.00002 -0.00045 0.00662 0.00616 1.88528 A34 1.86901 0.00000 0.00043 -0.00658 -0.00616 1.86285 A35 1.94921 -0.00000 -0.00030 0.00474 0.00442 1.95364 A36 1.94320 0.00002 0.00033 -0.00525 -0.00492 1.93828 A37 1.83910 0.00002 0.00007 -0.00033 -0.00024 1.83886 A38 1.92287 0.00002 0.00001 0.00002 0.00002 1.92289 A39 1.93981 -0.00000 0.00004 -0.00065 -0.00062 1.93920 A40 1.94080 0.00002 -0.00004 0.00064 0.00061 1.94141 A41 1.89181 -0.00001 -0.00007 0.00115 0.00108 1.89289 A42 1.89051 -0.00001 0.00007 -0.00131 -0.00124 1.88928 A43 1.87628 -0.00001 -0.00001 0.00015 0.00015 1.87642 D1 3.07641 -0.00002 0.00507 -0.06309 -0.05802 3.01838 D2 -0.06694 0.00001 0.00504 -0.06514 -0.06010 -0.12704 D3 -1.11608 0.00007 0.00590 -0.07455 -0.06863 -1.18471 D4 2.02376 0.00011 0.00586 -0.07659 -0.07071 1.95305 D5 0.96632 0.00008 0.00590 -0.07441 -0.06853 0.89779 D6 -2.17702 0.00011 0.00587 -0.07645 -0.07060 -2.24762 D7 -3.06735 -0.00009 -0.00274 0.01628 0.01353 -3.05382 D8 0.07906 -0.00008 -0.00269 0.01490 0.01221 0.09127 D9 0.07599 -0.00012 -0.00271 0.01832 0.01561 0.09159 D10 -3.06078 -0.00011 -0.00266 0.01694 0.01428 -3.04650 D11 -3.14010 0.00003 0.00013 0.00012 0.00026 -3.13985 D12 -0.00204 0.00004 0.00063 -0.00803 -0.00743 -0.00947 D13 -0.00316 0.00002 0.00008 0.00146 0.00154 -0.00162 D14 3.13490 0.00003 0.00058 -0.00668 -0.00614 3.12876 D15 3.13121 0.00001 0.00012 -0.00166 -0.00155 3.12966 D16 -0.00189 -0.00006 -0.00018 -0.00010 -0.00029 -0.00218 D17 -0.00550 0.00002 0.00017 -0.00307 -0.00290 -0.00840 D18 -3.13860 -0.00005 -0.00013 -0.00152 -0.00164 -3.14024 D19 0.00857 -0.00003 -0.00027 0.00194 0.00168 0.01025 D20 3.08968 -0.00011 -0.00088 0.00867 0.00773 3.09741 D21 -3.12943 -0.00005 -0.00078 0.01021 0.00943 -3.12001 D22 -0.04832 -0.00013 -0.00139 0.01694 0.01547 -0.03285 D23 -0.00515 -0.00000 0.00019 -0.00367 -0.00348 -0.00863 D24 3.13624 0.00002 0.00010 -0.00156 -0.00143 3.13481 D25 -3.08642 0.00005 0.00066 -0.00834 -0.00776 -3.09418 D26 0.05497 0.00007 0.00057 -0.00623 -0.00571 0.04926 D27 1.55892 0.00027 -0.02644 0.47189 0.44546 2.00438 D28 -1.64172 0.00020 -0.02699 0.47757 0.45057 -1.19115 D29 -0.00366 0.00005 0.00007 0.00201 0.00207 -0.00159 D30 3.13990 0.00004 0.00004 0.00188 0.00193 -3.14136 D31 3.13814 0.00003 0.00016 -0.00014 -0.00000 3.13813 D32 -0.00149 0.00001 0.00013 -0.00027 -0.00015 -0.00163 D33 0.00896 -0.00006 -0.00025 0.00134 0.00111 0.01007 D34 -3.14103 0.00001 0.00004 -0.00018 -0.00013 -3.14116 D35 -3.13460 -0.00005 -0.00022 0.00147 0.00125 -3.13336 D36 -0.00141 0.00002 0.00007 -0.00005 0.00001 -0.00140 D37 -3.10398 -0.00002 -0.00037 0.00596 0.00558 -3.09840 D38 0.03440 0.00004 0.00033 -0.00498 -0.00464 0.02976 D39 -3.08099 0.00002 -0.00562 0.08583 0.08021 -3.00079 D40 -0.91707 -0.00001 -0.00638 0.09718 0.09081 -0.82626 D41 1.05323 0.00001 -0.00631 0.09677 0.09045 1.14368 D42 0.06394 -0.00004 -0.00635 0.09724 0.09089 0.15483 D43 2.22787 -0.00007 -0.00711 0.10858 0.10149 2.32935 D44 -2.08502 -0.00006 -0.00704 0.10818 0.10113 -1.98389 D45 -3.12999 -0.00001 -0.00122 0.01948 0.01826 -3.11173 D46 -1.03273 -0.00002 -0.00129 0.02051 0.01923 -1.01350 D47 1.05690 -0.00002 -0.00130 0.02070 0.01940 1.07631 D48 1.02805 0.00003 -0.00036 0.00677 0.00640 1.03445 D49 3.12532 0.00003 -0.00043 0.00780 0.00737 3.13269 D50 -1.06823 0.00003 -0.00044 0.00799 0.00754 -1.06069 D51 -1.02252 -0.00001 -0.00047 0.00753 0.00706 -1.01545 D52 1.07475 -0.00001 -0.00053 0.00856 0.00803 1.08278 D53 -3.11881 -0.00001 -0.00054 0.00875 0.00821 -3.11060 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 1.195239 0.001800 NO RMS Displacement 0.303184 0.001200 NO Predicted change in Energy=-8.845627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162753 0.294090 -0.272540 2 6 0 0.012707 0.445835 1.227004 3 6 0 1.179848 0.116997 2.110042 4 6 0 0.991213 0.159621 3.496129 5 6 0 2.042199 -0.134650 4.338642 6 6 0 3.297967 -0.463744 3.845987 7 6 0 3.489280 -0.505229 2.472068 8 6 0 2.436341 -0.222747 1.606509 9 1 0 2.606912 -0.261167 0.538732 10 1 0 4.462956 -0.760510 2.072673 11 1 0 4.106032 -0.683982 4.532104 12 8 0 1.821030 -0.026163 5.719577 13 6 0 1.887263 -1.190614 6.445455 14 6 0 1.568947 -0.918821 7.895406 15 6 0 1.810799 -2.120663 8.801125 16 1 0 1.536618 -1.878288 9.829406 17 1 0 1.220913 -2.979299 8.479941 18 1 0 2.859944 -2.420009 8.788795 19 1 0 2.147595 -0.046755 8.210900 20 1 0 0.521272 -0.601338 7.934158 21 8 0 2.149144 -2.253661 5.956755 22 1 0 0.023643 0.433688 3.895578 23 8 0 -1.034074 0.831454 1.709128 24 1 0 -0.807478 0.451939 -0.738252 25 1 0 0.865479 1.039393 -0.657664 26 1 0 0.549362 -0.690834 -0.541616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514653 0.000000 3 C 2.596640 1.500036 0.000000 4 C 3.860997 2.487634 1.399514 0.000000 5 C 4.997913 3.760065 2.402839 1.378766 0.000000 6 C 5.231266 4.298760 2.799499 2.414974 1.388511 7 C 4.386065 3.813301 2.419030 2.780480 2.390705 8 C 2.994520 2.542642 1.395616 2.409412 2.761821 9 H 2.634461 2.775512 2.156045 3.396136 3.843725 10 H 5.010384 4.687765 3.398560 3.863401 3.374371 11 H 6.292113 5.381030 3.882075 3.389249 2.144434 12 O 6.225586 4.865802 3.668836 2.380511 1.402736 13 C 7.092936 5.781363 4.583240 3.365199 2.361721 14 C 8.376389 6.982246 5.890226 4.566230 3.672801 15 C 9.533021 8.196790 7.083489 5.832187 4.889944 16 H 10.423821 9.040197 7.981042 6.675398 5.783111 17 H 9.404292 8.111499 7.082680 5.894401 5.090864 18 H 9.836105 8.573243 7.339269 6.177294 5.069066 19 H 8.719205 7.319508 6.179306 4.858897 3.874690 20 H 8.263185 6.807432 5.905088 4.527252 3.931763 21 O 7.017186 5.849974 4.621337 3.635851 2.668320 22 H 4.172775 2.668625 2.150638 1.082064 2.143334 23 O 2.376587 1.215276 2.360642 2.783257 4.160668 24 H 1.087728 2.129548 3.489188 4.609851 5.851462 25 H 1.094359 2.152093 2.934252 4.247800 5.265559 26 H 1.091762 2.169800 2.842779 4.149927 5.133694 6 7 8 9 10 6 C 0.000000 7 C 1.387796 0.000000 8 C 2.411584 1.392001 0.000000 9 H 3.384750 2.139141 1.081997 0.000000 10 H 2.142408 1.082926 2.147944 2.459109 0.000000 11 H 1.082696 2.157797 3.399958 4.286392 2.486374 12 O 2.425523 3.682239 4.163482 5.245378 4.562779 13 C 3.045596 4.338665 4.965244 6.022552 5.093172 14 C 4.426556 5.768131 6.386479 7.458588 6.504197 15 C 5.432351 6.744175 7.466986 8.506389 7.359078 16 H 6.395669 7.734895 8.436014 9.490902 8.365392 17 H 5.667072 6.881937 7.504659 8.507175 7.515781 18 H 5.333871 6.630497 7.522807 8.531597 7.101400 19 H 4.533178 5.911389 6.613042 7.688895 6.599104 20 H 4.943896 6.217133 6.621930 7.691420 7.065354 21 O 2.996487 4.122624 4.809546 5.790903 4.761231 22 H 3.395444 3.862459 3.389964 4.292379 4.945360 23 O 5.001028 4.778026 3.628450 3.977490 5.734444 24 H 6.221608 5.448345 4.058999 3.714468 6.094982 25 H 5.334725 4.366395 3.031020 2.481009 4.861710 26 H 5.182418 4.214244 2.897281 2.363319 4.706971 11 12 13 14 15 11 H 0.000000 12 O 2.657829 0.000000 13 C 2.973301 1.373765 0.000000 14 C 4.219449 2.365294 1.509158 0.000000 15 C 5.055362 3.725986 2.533776 1.524219 0.000000 16 H 6.007467 4.516851 3.470875 2.159161 1.091459 17 H 5.401649 4.086657 2.789723 2.169880 1.090129 18 H 4.762976 4.028640 2.819355 2.172184 1.091084 19 H 4.216049 2.512719 2.119666 1.093101 2.182405 20 H 4.942804 2.631457 2.104618 1.095409 2.173215 21 O 2.884949 2.263992 1.198948 2.424210 2.867509 22 H 4.280216 2.601736 3.551522 4.496206 5.812317 23 O 6.056933 4.997082 5.920791 6.936081 8.191747 24 H 7.294488 6.988648 7.846354 9.059053 10.221222 25 H 6.356484 6.535877 7.514737 8.802527 10.017398 26 H 6.196175 6.423509 7.131544 8.501463 9.535326 16 17 18 19 20 16 H 0.000000 17 H 1.770014 0.000000 18 H 1.768481 1.759154 0.000000 19 H 2.519398 3.087222 2.544354 0.000000 20 H 2.500698 2.538124 3.083400 1.740424 0.000000 21 O 3.938720 2.784714 2.924612 3.154616 3.047993 22 H 6.545581 5.839377 6.334963 4.833632 4.198695 23 O 8.938124 8.090162 8.709597 7.291592 6.574420 24 H 11.072495 10.043050 10.604843 9.437610 8.836610 25 H 10.906049 9.988596 10.255775 9.026348 8.753850 26 H 10.485361 9.331481 9.766545 8.920523 8.476293 21 22 23 24 25 21 O 0.000000 22 H 3.998506 0.000000 23 O 6.139475 2.461209 0.000000 24 H 7.802885 4.707811 2.486976 0.000000 25 H 7.499502 4.669859 3.041915 1.774932 0.000000 26 H 6.872449 4.607561 3.144913 1.784829 1.762692 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 4.533363 -0.399129 0.528129 2 6 0 3.182051 -0.938486 0.107150 3 6 0 2.037989 0.017774 -0.056540 4 6 0 0.773057 -0.509203 -0.340937 5 6 0 -0.301494 0.339933 -0.500014 6 6 0 -0.160364 1.717389 -0.396761 7 6 0 1.092835 2.243707 -0.116658 8 6 0 2.186507 1.400657 0.058890 9 1 0 3.154680 1.831689 0.276996 10 1 0 1.218711 3.316021 -0.032839 11 1 0 -1.021273 2.359695 -0.532805 12 8 0 -1.538214 -0.229504 -0.837556 13 6 0 -2.540741 -0.117720 0.095008 14 6 0 -3.781785 -0.828121 -0.387378 15 6 0 -4.997776 -0.586309 0.499265 16 1 0 -5.855756 -1.145778 0.122243 17 1 0 -4.804480 -0.900763 1.525002 18 1 0 -5.264138 0.471455 0.524825 19 1 0 -3.964059 -0.525562 -1.421836 20 1 0 -3.535997 -1.894491 -0.436000 21 8 0 -2.404566 0.457652 1.138022 22 1 0 0.650850 -1.579388 -0.444050 23 8 0 3.025711 -2.125872 -0.099173 24 1 0 5.200367 -1.237303 0.717138 25 1 0 4.957624 0.217568 -0.270188 26 1 0 4.458168 0.225706 1.420244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6273885 0.3202084 0.2841149 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 838.1272222271 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= 1.33D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.994835 0.100442 0.004285 -0.014003 Ang= 11.65 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) = -652.287469252 A.U. after 15 cycles NFock= 15 Conv=0.61D-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 0.000256661 0.001032535 -0.000191288 2 6 0.000166784 -0.000098967 0.000619629 3 6 -0.000096786 0.000145515 0.000956473 4 6 -0.000575628 0.000924379 -0.000975959 5 6 -0.001821315 0.002339530 0.002607361 6 6 0.001334395 0.000386338 0.000156646 7 6 -0.000399080 0.000161466 -0.000649913 8 6 0.000991844 -0.000212363 -0.000521217 9 1 0.000003026 -0.000063116 0.000043645 10 1 0.000062939 -0.000067704 0.000099086 11 1 -0.000292095 -0.000149903 -0.000744441 12 8 0.001367963 -0.002784936 -0.003494834 13 6 -0.000341014 0.001280700 0.000889605 14 6 -0.000507503 -0.000103008 0.000049763 15 6 0.000118398 -0.000035077 0.000061733 16 1 0.000010959 -0.000049398 -0.000031963 17 1 -0.000067938 -0.000042220 0.000014585 18 1 0.000000495 0.000024191 0.000019962 19 1 0.000315811 -0.000036399 -0.000074222 20 1 0.000088852 0.000020706 -0.000061007 21 8 -0.000052599 -0.001210799 0.001741551 22 1 -0.000069644 -0.000489228 -0.000238183 23 8 -0.000205715 -0.000287689 -0.000248732 24 1 -0.000060113 -0.000149383 -0.000025333 25 1 0.000058872 -0.000326005 0.000009134 26 1 -0.000287568 -0.000209165 -0.000012079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494834 RMS 0.000838747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009990698 RMS 0.001016756 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 11 10 DE= 6.48D-05 DEPred=-8.85D-05 R=-7.33D-01 Trust test=-7.33D-01 RLast= 6.96D-01 DXMaxT set to 2.86D-01 ITU= -1 1 1 1 1 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00448 0.00583 0.00662 0.00754 Eigenvalues --- 0.01708 0.02066 0.02115 0.02148 0.02205 Eigenvalues --- 0.02222 0.02227 0.02237 0.02372 0.02566 Eigenvalues --- 0.03539 0.03847 0.05057 0.05260 0.05572 Eigenvalues --- 0.05642 0.07186 0.07518 0.09701 0.13327 Eigenvalues --- 0.15377 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16009 0.16016 0.16110 0.16656 Eigenvalues --- 0.21453 0.21902 0.22117 0.23522 0.23872 Eigenvalues --- 0.24986 0.25000 0.25028 0.25221 0.26050 Eigenvalues --- 0.29977 0.30847 0.31086 0.32324 0.34323 Eigenvalues --- 0.34357 0.34462 0.34484 0.34648 0.34731 Eigenvalues --- 0.34756 0.35079 0.35635 0.35745 0.35777 Eigenvalues --- 0.35965 0.41314 0.42666 0.42705 0.45186 Eigenvalues --- 0.46515 0.47509 0.48006 0.50833 0.61477 Eigenvalues --- 0.97508 1.05994 RFO step: Lambda=-1.39983414D-04 EMin= 1.05425676D-03 Quartic linear search produced a step of -0.45198. Iteration 1 RMS(Cart)= 0.06744000 RMS(Int)= 0.00197725 Iteration 2 RMS(Cart)= 0.00296988 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86228 0.00018 0.00014 0.00016 0.00030 2.86258 R2 2.05551 0.00004 -0.00001 0.00001 0.00000 2.05551 R3 2.06804 -0.00019 -0.00063 0.00033 -0.00030 2.06774 R4 2.06313 0.00009 0.00065 -0.00037 0.00028 2.06341 R5 2.83466 -0.00004 0.00062 -0.00117 -0.00055 2.83411 R6 2.29654 -0.00001 -0.00017 0.00009 -0.00008 2.29646 R7 2.64470 -0.00038 -0.00083 -0.00095 -0.00178 2.64292 R8 2.63733 0.00067 0.00078 0.00084 0.00161 2.63895 R9 2.60549 0.00086 0.00098 0.00195 0.00293 2.60842 R10 2.04480 -0.00015 -0.00021 0.00007 -0.00014 2.04467 R11 2.62391 0.00143 0.00014 0.00022 0.00036 2.62427 R12 2.65079 -0.00124 -0.00240 -0.00228 -0.00467 2.64611 R13 2.62255 0.00037 0.00068 0.00076 0.00144 2.62400 R14 2.04600 -0.00066 0.00004 -0.00079 -0.00075 2.04525 R15 2.63050 -0.00058 -0.00076 -0.00081 -0.00157 2.62893 R16 2.04643 0.00004 0.00001 0.00019 0.00020 2.04663 R17 2.04468 -0.00004 -0.00010 0.00006 -0.00004 2.04463 R18 2.59604 0.00148 0.00084 -0.00175 -0.00091 2.59513 R19 2.85189 -0.00005 -0.00007 0.00169 0.00162 2.85351 R20 2.26568 0.00035 -0.00039 -0.00029 -0.00068 2.26501 R21 2.88036 0.00013 0.00000 -0.00014 -0.00014 2.88022 R22 2.06566 0.00012 0.00062 -0.00024 0.00038 2.06604 R23 2.07002 -0.00008 -0.00057 0.00025 -0.00032 2.06971 R24 2.06256 -0.00004 -0.00000 0.00004 0.00003 2.06259 R25 2.06005 0.00007 0.00021 -0.00007 0.00014 2.06019 R26 2.06185 -0.00001 -0.00025 0.00014 -0.00012 2.06174 A1 1.89756 -0.00000 -0.00011 0.00004 -0.00005 1.89751 A2 1.92174 0.00025 0.00405 -0.00299 0.00106 1.92281 A3 1.94923 -0.00015 -0.00388 0.00304 -0.00084 1.94838 A4 1.89998 0.00009 0.00199 0.00027 0.00227 1.90225 A5 1.91905 -0.00017 -0.00178 -0.00054 -0.00230 1.91675 A6 1.87577 -0.00001 -0.00017 0.00011 -0.00006 1.87571 A7 2.07575 0.00011 0.00003 -0.00047 -0.00044 2.07531 A8 2.10584 -0.00038 -0.00025 0.00001 -0.00024 2.10560 A9 2.10159 0.00028 0.00021 0.00046 0.00067 2.10226 A10 2.06176 -0.00042 -0.00090 0.00028 -0.00062 2.06115 A11 2.14300 -0.00019 -0.00066 0.00060 -0.00005 2.14295 A12 2.07842 0.00061 0.00155 -0.00089 0.00066 2.07908 A13 2.08973 -0.00001 -0.00080 0.00169 0.00090 2.09063 A14 2.08731 -0.00020 -0.00236 0.00232 -0.00004 2.08727 A15 2.10609 0.00021 0.00319 -0.00404 -0.00085 2.10523 A16 2.12136 -0.00076 -0.00084 -0.00103 -0.00187 2.11949 A17 2.05429 0.00032 0.01317 -0.00672 0.00643 2.06072 A18 2.10624 0.00041 -0.01245 0.00732 -0.00515 2.10109 A19 2.07490 0.00027 0.00145 -0.00120 0.00026 2.07515 A20 2.09250 0.00030 -0.00264 0.00566 0.00301 2.09552 A21 2.11578 -0.00056 0.00119 -0.00446 -0.00327 2.11251 A22 2.10047 0.00016 -0.00085 0.00198 0.00113 2.10160 A23 2.08992 -0.00020 0.00017 -0.00148 -0.00132 2.08860 A24 2.09280 0.00004 0.00068 -0.00050 0.00018 2.09298 A25 2.10142 -0.00028 -0.00050 -0.00059 -0.00109 2.10033 A26 2.10206 0.00017 -0.00025 0.00182 0.00157 2.10363 A27 2.07966 0.00011 0.00076 -0.00121 -0.00045 2.07921 A28 2.03422 0.00999 0.00672 0.01309 0.01981 2.05403 A29 1.92286 -0.00129 -0.00097 -0.00129 -0.00225 1.92060 A30 2.14923 0.00301 0.00124 0.00249 0.00374 2.15297 A31 2.21101 -0.00172 -0.00024 -0.00122 -0.00145 2.20956 A32 1.97734 0.00003 -0.00024 0.00037 0.00014 1.97748 A33 1.88528 -0.00013 -0.00278 0.00111 -0.00166 1.88362 A34 1.86285 0.00000 0.00279 -0.00103 0.00176 1.86461 A35 1.95364 -0.00001 -0.00200 0.00057 -0.00142 1.95222 A36 1.93828 0.00003 0.00223 -0.00127 0.00096 1.93924 A37 1.83886 0.00008 0.00011 0.00020 0.00031 1.83916 A38 1.92289 0.00005 -0.00001 0.00005 0.00004 1.92293 A39 1.93920 0.00001 0.00028 -0.00020 0.00008 1.93927 A40 1.94141 -0.00001 -0.00027 0.00022 -0.00005 1.94136 A41 1.89289 -0.00004 -0.00049 0.00017 -0.00032 1.89257 A42 1.88928 -0.00002 0.00056 -0.00041 0.00015 1.88942 A43 1.87642 0.00002 -0.00007 0.00017 0.00010 1.87653 D1 3.01838 -0.00003 0.02622 -0.00822 0.01800 3.03639 D2 -0.12704 -0.00006 0.02716 -0.01034 0.01682 -0.11022 D3 -1.18471 0.00022 0.03102 -0.00964 0.02138 -1.16334 D4 1.95305 0.00019 0.03196 -0.01176 0.02019 1.97325 D5 0.89779 0.00028 0.03097 -0.00952 0.02146 0.91925 D6 -2.24762 0.00025 0.03191 -0.01164 0.02028 -2.22735 D7 -3.05382 -0.00018 -0.00612 -0.01807 -0.02418 -3.07800 D8 0.09127 -0.00013 -0.00552 -0.01644 -0.02196 0.06932 D9 0.09159 -0.00015 -0.00705 -0.01595 -0.02300 0.06859 D10 -3.04650 -0.00010 -0.00645 -0.01432 -0.02077 -3.06727 D11 -3.13985 0.00005 -0.00012 0.00213 0.00201 -3.13784 D12 -0.00947 0.00015 0.00336 -0.00146 0.00191 -0.00757 D13 -0.00162 0.00000 -0.00070 0.00056 -0.00014 -0.00176 D14 3.12876 0.00011 0.00278 -0.00302 -0.00024 3.12852 D15 3.12966 -0.00004 0.00070 -0.00364 -0.00293 3.12673 D16 -0.00218 -0.00008 0.00013 -0.00621 -0.00608 -0.00826 D17 -0.00840 0.00000 0.00131 -0.00200 -0.00068 -0.00909 D18 -3.14024 -0.00003 0.00074 -0.00457 -0.00383 3.13911 D19 0.01025 0.00003 -0.00076 0.00242 0.00166 0.01190 D20 3.09741 -0.00043 -0.00349 -0.00623 -0.00973 3.08768 D21 -3.12001 -0.00007 -0.00426 0.00600 0.00175 -3.11826 D22 -0.03285 -0.00054 -0.00699 -0.00265 -0.00963 -0.04248 D23 -0.00863 -0.00009 0.00157 -0.00389 -0.00232 -0.01094 D24 3.13481 -0.00002 0.00065 -0.00661 -0.00597 3.12884 D25 -3.09418 0.00040 0.00351 0.00545 0.00896 -3.08522 D26 0.04926 0.00046 0.00258 0.00274 0.00531 0.05457 D27 2.00438 -0.00008 -0.20133 0.10499 -0.09634 1.90804 D28 -1.19115 -0.00058 -0.20365 0.09616 -0.10749 -1.29865 D29 -0.00159 0.00009 -0.00094 0.00241 0.00147 -0.00011 D30 -3.14136 0.00007 -0.00087 0.00217 0.00130 -3.14005 D31 3.13813 0.00003 0.00000 0.00517 0.00517 -3.13988 D32 -0.00163 0.00000 0.00007 0.00494 0.00500 0.00337 D33 0.01007 -0.00006 -0.00050 0.00051 0.00000 0.01007 D34 -3.14116 -0.00002 0.00006 0.00307 0.00312 -3.13804 D35 -3.13336 -0.00003 -0.00056 0.00074 0.00017 -3.13318 D36 -0.00140 0.00001 -0.00001 0.00330 0.00329 0.00190 D37 -3.09840 -0.00008 -0.00252 -0.00526 -0.00779 -3.10619 D38 0.02976 -0.00013 0.00210 -0.00670 -0.00460 0.02516 D39 -3.00079 -0.00003 -0.03625 0.02194 -0.01431 -3.01510 D40 -0.82626 -0.00012 -0.04104 0.02376 -0.01728 -0.84354 D41 1.14368 -0.00009 -0.04088 0.02402 -0.01686 1.12683 D42 0.15483 -0.00003 -0.04108 0.02340 -0.01768 0.13715 D43 2.32935 -0.00012 -0.04587 0.02522 -0.02065 2.30870 D44 -1.98389 -0.00009 -0.04571 0.02548 -0.02022 -2.00411 D45 -3.11173 -0.00007 -0.00825 0.00526 -0.00300 -3.11473 D46 -1.01350 -0.00008 -0.00869 0.00537 -0.00332 -1.01682 D47 1.07631 -0.00006 -0.00877 0.00560 -0.00317 1.07313 D48 1.03445 0.00009 -0.00289 0.00307 0.00018 1.03463 D49 3.13269 0.00008 -0.00333 0.00318 -0.00015 3.13254 D50 -1.06069 0.00010 -0.00341 0.00341 -0.00000 -1.06069 D51 -1.01545 -0.00002 -0.00319 0.00327 0.00008 -1.01537 D52 1.08278 -0.00003 -0.00363 0.00339 -0.00025 1.08254 D53 -3.11060 -0.00001 -0.00371 0.00361 -0.00010 -3.11070 Item Value Threshold Converged? Maximum Force 0.009991 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.277441 0.001800 NO RMS Displacement 0.068632 0.001200 NO Predicted change in Energy=-1.471427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147688 0.289347 -0.256962 2 6 0 0.000931 0.394305 1.247066 3 6 0 1.187594 0.094860 2.113899 4 6 0 1.013175 0.121176 3.501303 5 6 0 2.082984 -0.144731 4.332009 6 6 0 3.343442 -0.426866 3.821966 7 6 0 3.519719 -0.452656 2.444883 8 6 0 2.449340 -0.199760 1.593011 9 1 0 2.609335 -0.228498 0.523318 10 1 0 4.497137 -0.672759 2.033583 11 1 0 4.169401 -0.620540 4.494017 12 8 0 1.884630 -0.044148 5.714498 13 6 0 1.874490 -1.207614 6.443987 14 6 0 1.599779 -0.904663 7.897568 15 6 0 1.744686 -2.120838 8.804729 16 1 0 1.509086 -1.851535 9.835889 17 1 0 1.074097 -2.923082 8.496087 18 1 0 2.761832 -2.514592 8.778191 19 1 0 2.260848 -0.088804 8.201982 20 1 0 0.586501 -0.492217 7.949614 21 8 0 2.050731 -2.290136 5.960560 22 1 0 0.041723 0.360537 3.913240 23 8 0 -1.058591 0.720723 1.744718 24 1 0 -0.828743 0.434019 -0.713921 25 1 0 0.830591 1.061405 -0.624177 26 1 0 0.556257 -0.678387 -0.555013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514811 0.000000 3 C 2.596191 1.499745 0.000000 4 C 3.860299 2.486126 1.398573 0.000000 5 C 4.999245 3.760636 2.403985 1.380315 0.000000 6 C 5.231009 4.298466 2.799531 2.415226 1.388703 7 C 4.384191 3.812346 2.418291 2.779941 2.391709 8 C 2.993197 2.543089 1.396470 2.409803 2.763939 9 H 2.633762 2.777673 2.157743 3.396821 3.845802 10 H 5.008987 4.687548 3.398347 3.862968 3.374864 11 H 6.290777 5.380404 3.881744 3.390779 2.146107 12 O 6.227882 4.868112 3.670081 2.384323 1.400263 13 C 7.079933 5.751900 4.573613 3.341696 2.373529 14 C 8.368428 6.962242 5.883858 4.552318 3.677526 15 C 9.511764 8.153828 7.070141 5.804142 4.901497 16 H 10.406845 9.004789 7.970003 6.653157 5.790962 17 H 9.369835 8.043946 7.060679 5.849708 5.106529 18 H 9.814775 8.532415 7.328047 6.152286 5.083858 19 H 8.727094 7.328811 6.184688 4.867972 3.874461 20 H 8.255379 6.786233 5.895892 4.510629 3.930302 21 O 6.995205 5.798701 4.607605 3.597068 2.693693 22 H 4.172155 2.666700 2.149705 1.081991 2.144157 23 O 2.376535 1.215234 2.360794 2.781594 4.160839 24 H 1.087731 2.129649 3.489585 4.610710 5.854444 25 H 1.094202 2.152884 2.925529 4.235204 5.252336 26 H 1.091912 2.169457 2.849489 4.159541 5.147686 6 7 8 9 10 6 C 0.000000 7 C 1.388560 0.000000 8 C 2.412310 1.391170 0.000000 9 H 3.385166 2.138097 1.081974 0.000000 10 H 2.142380 1.083032 2.147394 2.458061 0.000000 11 H 1.082299 2.156205 3.398750 4.284152 2.482715 12 O 2.419975 3.678421 4.162904 5.244763 4.557355 13 C 3.105218 4.389712 4.987805 6.045907 5.159071 14 C 4.458608 5.798471 6.400476 7.473686 6.544829 15 C 5.500317 6.810376 7.496397 8.538756 7.451265 16 H 6.446845 7.786301 8.459166 9.516763 8.437650 17 H 5.764410 6.978621 7.547201 8.554694 7.651478 18 H 5.409347 6.703489 7.555324 8.566938 7.203706 19 H 4.524470 5.904349 6.612589 7.687837 6.587195 20 H 4.964118 6.237580 6.630393 7.701382 7.094018 21 O 3.117124 4.230159 4.858400 5.841746 4.901221 22 H 3.395538 3.861840 3.390282 4.293153 4.944848 23 O 5.000981 4.777863 3.629861 3.980769 5.735098 24 H 6.222742 5.447325 4.058255 3.713497 6.094155 25 H 5.319545 4.352347 3.021061 2.478815 4.849183 26 H 5.195153 4.222847 2.902904 2.362271 4.715018 11 12 13 14 15 11 H 0.000000 12 O 2.653673 0.000000 13 C 3.068168 1.373285 0.000000 14 C 4.274090 2.363773 1.510015 0.000000 15 C 5.168402 3.725823 2.534548 1.524146 0.000000 16 H 6.093293 4.515922 3.471765 2.159139 1.091477 17 H 5.558703 4.084417 2.791876 2.169927 1.090204 18 H 4.891098 4.032220 2.818524 2.172035 1.091023 19 H 4.204084 2.516170 2.119329 1.093300 2.181488 20 H 4.979437 2.623290 2.106566 1.095241 2.173712 21 O 3.070353 2.265524 1.198589 2.423819 2.865593 22 H 4.282235 2.608564 3.496114 4.461294 5.743168 23 O 6.057189 5.000673 5.865542 6.896838 8.110277 24 H 7.294940 6.993969 7.825476 9.046963 10.185997 25 H 6.338178 6.520126 7.496474 8.779363 9.993324 26 H 6.208934 6.440000 7.141696 8.519758 9.544517 16 17 18 19 20 16 H 0.000000 17 H 1.769886 0.000000 18 H 1.768542 1.759231 0.000000 19 H 2.518337 3.086747 2.543119 0.000000 20 H 2.501388 2.538796 3.083603 1.740652 0.000000 21 O 3.937502 2.789862 2.914634 3.148648 3.054966 22 H 6.490316 5.731531 6.271612 4.849714 4.161285 23 O 8.869979 7.962830 8.633229 7.305495 6.532862 24 H 11.044804 9.985749 10.568194 9.450515 8.827098 25 H 10.879272 9.955635 10.243143 9.014971 8.716835 26 H 10.500239 9.339659 9.764472 8.940816 8.506718 21 22 23 24 25 21 O 0.000000 22 H 3.905599 0.000000 23 O 6.042060 2.458234 0.000000 24 H 7.762801 4.708898 2.485947 0.000000 25 H 7.488681 4.658506 3.049055 1.776247 0.000000 26 H 6.876328 4.616210 3.139109 1.783514 1.762646 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 4.522851 -0.475338 0.487454 2 6 0 3.150119 -0.973848 0.085275 3 6 0 2.031496 0.015443 -0.053371 4 6 0 0.754334 -0.471676 -0.349309 5 6 0 -0.299800 0.408414 -0.489002 6 6 0 -0.121446 1.779165 -0.355859 7 6 0 1.145716 2.265650 -0.063061 8 6 0 2.216696 1.391728 0.093831 9 1 0 3.194505 1.793102 0.325039 10 1 0 1.298659 3.332377 0.044920 11 1 0 -0.961439 2.449970 -0.481567 12 8 0 -1.548814 -0.111506 -0.850090 13 6 0 -2.537533 -0.116721 0.102969 14 6 0 -3.787938 -0.755943 -0.452033 15 6 0 -4.987406 -0.644549 0.481718 16 1 0 -5.852946 -1.145178 0.044072 17 1 0 -4.776460 -1.102549 1.448301 18 1 0 -5.251377 0.398399 0.663125 19 1 0 -3.989618 -0.308141 -1.428815 20 1 0 -3.544083 -1.803702 -0.657670 21 8 0 -2.389307 0.321336 1.208750 22 1 0 0.604626 -1.535624 -0.477006 23 8 0 2.957722 -2.154815 -0.127077 24 1 0 5.174048 -1.332725 0.642339 25 1 0 4.943039 0.152551 -0.304046 26 1 0 4.481709 0.127453 1.396972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5902426 0.3216206 0.2848864 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 837.4608303744 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= 1.36D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996933 0.077464 0.003929 -0.010408 Ang= 8.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.023033 -0.000360 0.003445 Ang= -2.67 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) = -652.287659749 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 0.000091498 0.000861441 -0.000113792 2 6 -0.000061151 -0.000165641 0.000153623 3 6 0.000284821 0.000061024 0.000633462 4 6 0.000008989 0.000465142 0.000130892 5 6 -0.001312595 0.001134994 0.001573749 6 6 0.000507500 0.000164609 -0.000406197 7 6 0.000019132 -0.000160134 -0.000303958 8 6 0.000517656 -0.000171416 -0.000274274 9 1 -0.000096491 0.000144034 0.000054245 10 1 0.000010678 -0.000036570 0.000050977 11 1 -0.000247778 -0.000286781 0.000043202 12 8 0.000489302 -0.000848221 -0.001698694 13 6 0.000079233 0.000885389 0.000528271 14 6 -0.000363819 0.000063839 -0.000091504 15 6 0.000052182 -0.000096787 -0.000016645 16 1 0.000004093 -0.000023446 -0.000036088 17 1 -0.000036645 -0.000038367 0.000022392 18 1 -0.000000074 0.000002079 0.000005539 19 1 0.000197069 -0.000067457 -0.000077296 20 1 0.000085232 0.000013699 -0.000079226 21 8 0.000169445 -0.000703245 0.000380565 22 1 -0.000116494 -0.000421854 -0.000272731 23 8 -0.000086448 -0.000227742 -0.000185284 24 1 -0.000028283 -0.000047247 -0.000025030 25 1 0.000021849 -0.000291575 -0.000050077 26 1 -0.000188900 -0.000209766 0.000053881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698694 RMS 0.000431009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446085 RMS 0.000317927 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 Update second derivatives using D2CorX and points 11 10 12 DE= -1.26D-04 DEPred=-1.47D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.8166D-01 1.6148D+00 Trust test= 8.54D-01 RLast= 5.38D-01 DXMaxT set to 4.82D-01 ITU= 1 -1 1 1 1 1 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00448 0.00556 0.00652 0.00764 Eigenvalues --- 0.01706 0.02082 0.02108 0.02165 0.02216 Eigenvalues --- 0.02222 0.02226 0.02238 0.02392 0.02686 Eigenvalues --- 0.03538 0.03845 0.05072 0.05267 0.05572 Eigenvalues --- 0.05642 0.07192 0.07508 0.09708 0.13327 Eigenvalues --- 0.15465 0.15996 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16010 0.16017 0.16174 0.16846 Eigenvalues --- 0.20906 0.21906 0.21976 0.23265 0.23777 Eigenvalues --- 0.24891 0.25013 0.25040 0.25188 0.25968 Eigenvalues --- 0.29488 0.30122 0.30848 0.32174 0.34055 Eigenvalues --- 0.34323 0.34372 0.34463 0.34640 0.34725 Eigenvalues --- 0.34755 0.35000 0.35100 0.35646 0.35781 Eigenvalues --- 0.35901 0.36071 0.42508 0.42698 0.44606 Eigenvalues --- 0.46658 0.47304 0.48247 0.50896 0.54190 Eigenvalues --- 0.97508 1.06246 RFO step: Lambda=-7.71970535D-05 EMin= 1.75835398D-04 Quartic linear search produced a step of 0.20608. Iteration 1 RMS(Cart)= 0.12452444 RMS(Int)= 0.00672775 Iteration 2 RMS(Cart)= 0.01440545 RMS(Int)= 0.00006748 Iteration 3 RMS(Cart)= 0.00015506 RMS(Int)= 0.00000722 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86258 0.00010 -0.00000 0.00034 0.00034 2.86292 R2 2.05551 0.00003 0.00001 0.00007 0.00007 2.05559 R3 2.06774 -0.00018 0.00023 0.00006 0.00029 2.06803 R4 2.06341 0.00010 -0.00024 -0.00021 -0.00045 2.06296 R5 2.83411 0.00028 -0.00039 -0.00019 -0.00058 2.83353 R6 2.29646 -0.00006 0.00006 0.00006 0.00012 2.29658 R7 2.64292 -0.00005 0.00001 -0.00074 -0.00073 2.64219 R8 2.63895 0.00036 -0.00002 0.00091 0.00089 2.63984 R9 2.60842 -0.00009 0.00016 0.00130 0.00146 2.60987 R10 2.04467 -0.00009 0.00007 -0.00013 -0.00006 2.04460 R11 2.62427 0.00067 0.00001 0.00044 0.00045 2.62472 R12 2.64611 -0.00120 0.00013 -0.00403 -0.00390 2.64221 R13 2.62400 0.00012 -0.00001 0.00075 0.00074 2.62474 R14 2.04525 -0.00011 -0.00017 -0.00047 -0.00064 2.04461 R15 2.62893 -0.00025 0.00002 -0.00072 -0.00069 2.62824 R16 2.04663 -0.00000 0.00004 0.00011 0.00014 2.04677 R17 2.04463 -0.00007 0.00004 -0.00013 -0.00010 2.04454 R18 2.59513 0.00031 -0.00057 -0.00197 -0.00254 2.59259 R19 2.85351 -0.00028 0.00036 0.00064 0.00100 2.85452 R20 2.26501 0.00051 0.00004 0.00006 0.00010 2.26510 R21 2.88022 0.00011 -0.00003 0.00005 0.00002 2.88024 R22 2.06604 0.00005 -0.00020 -0.00027 -0.00047 2.06556 R23 2.06971 -0.00008 0.00019 0.00018 0.00037 2.07007 R24 2.06259 -0.00004 0.00001 -0.00004 -0.00004 2.06256 R25 2.06019 0.00004 -0.00007 -0.00002 -0.00008 2.06010 R26 2.06174 -0.00000 0.00009 0.00016 0.00025 2.06199 A1 1.89751 0.00001 0.00004 0.00011 0.00015 1.89765 A2 1.92281 0.00030 -0.00163 -0.00169 -0.00331 1.91950 A3 1.94838 -0.00024 0.00160 0.00190 0.00349 1.95188 A4 1.90225 0.00001 -0.00044 0.00041 -0.00003 1.90222 A5 1.91675 -0.00006 0.00034 -0.00090 -0.00057 1.91618 A6 1.87571 -0.00000 0.00006 0.00013 0.00020 1.87591 A7 2.07531 0.00022 -0.00011 0.00039 0.00028 2.07559 A8 2.10560 -0.00032 0.00006 -0.00087 -0.00080 2.10480 A9 2.10226 0.00010 0.00004 0.00048 0.00052 2.10278 A10 2.06115 -0.00026 0.00028 -0.00005 0.00023 2.06138 A11 2.14295 -0.00018 0.00029 0.00024 0.00053 2.14348 A12 2.07908 0.00044 -0.00057 -0.00019 -0.00076 2.07831 A13 2.09063 -0.00019 0.00055 0.00110 0.00164 2.09227 A14 2.08727 -0.00016 0.00107 0.00132 0.00238 2.08965 A15 2.10523 0.00036 -0.00163 -0.00242 -0.00405 2.10118 A16 2.11949 -0.00026 -0.00000 -0.00103 -0.00104 2.11845 A17 2.06072 0.00062 -0.00468 -0.00490 -0.00959 2.05113 A18 2.10109 -0.00037 0.00461 0.00575 0.01035 2.11144 A19 2.07515 0.00036 -0.00061 -0.00037 -0.00098 2.07417 A20 2.09552 -0.00033 0.00183 0.00339 0.00521 2.10073 A21 2.11251 -0.00003 -0.00122 -0.00301 -0.00423 2.10828 A22 2.10160 -0.00021 0.00062 0.00116 0.00178 2.10338 A23 2.08860 0.00005 -0.00035 -0.00120 -0.00155 2.08705 A24 2.09298 0.00016 -0.00027 0.00004 -0.00023 2.09275 A25 2.10033 -0.00014 0.00000 -0.00063 -0.00063 2.09970 A26 2.10363 -0.00005 0.00044 0.00088 0.00132 2.10495 A27 2.07921 0.00019 -0.00044 -0.00024 -0.00068 2.07853 A28 2.05403 0.00245 0.00102 0.00984 0.01086 2.06489 A29 1.92060 -0.00027 -0.00002 -0.00110 -0.00112 1.91948 A30 2.15297 0.00083 0.00020 0.00229 0.00249 2.15546 A31 2.20956 -0.00057 -0.00019 -0.00119 -0.00139 2.20818 A32 1.97748 -0.00011 0.00014 -0.00043 -0.00030 1.97718 A33 1.88362 -0.00006 0.00093 0.00086 0.00179 1.88540 A34 1.86461 0.00002 -0.00091 -0.00139 -0.00231 1.86231 A35 1.95222 0.00006 0.00062 0.00109 0.00171 1.95393 A36 1.93924 0.00007 -0.00082 -0.00092 -0.00174 1.93750 A37 1.83916 0.00003 0.00001 0.00081 0.00083 1.83999 A38 1.92293 0.00001 0.00001 -0.00015 -0.00014 1.92279 A39 1.93927 0.00004 -0.00011 0.00007 -0.00004 1.93923 A40 1.94136 -0.00000 0.00011 0.00027 0.00038 1.94174 A41 1.89257 -0.00003 0.00016 0.00008 0.00024 1.89281 A42 1.88942 -0.00001 -0.00022 -0.00046 -0.00069 1.88874 A43 1.87653 -0.00001 0.00005 0.00019 0.00024 1.87676 D1 3.03639 -0.00001 -0.00825 0.00441 -0.00383 3.03255 D2 -0.11022 -0.00002 -0.00892 0.00369 -0.00523 -0.11544 D3 -1.16334 0.00019 -0.00974 0.00398 -0.00575 -1.16909 D4 1.97325 0.00017 -0.01041 0.00326 -0.00715 1.96610 D5 0.91925 0.00022 -0.00970 0.00425 -0.00545 0.91380 D6 -2.22735 0.00021 -0.01037 0.00353 -0.00685 -2.23420 D7 -3.07800 -0.00007 -0.00219 -0.01635 -0.01854 -3.09654 D8 0.06932 -0.00007 -0.00201 -0.01550 -0.01751 0.05181 D9 0.06859 -0.00005 -0.00152 -0.01562 -0.01714 0.05145 D10 -3.06727 -0.00005 -0.00134 -0.01478 -0.01611 -3.08339 D11 -3.13784 0.00004 0.00047 0.00372 0.00419 -3.13365 D12 -0.00757 0.00015 -0.00114 0.00307 0.00193 -0.00564 D13 -0.00176 0.00004 0.00029 0.00291 0.00320 0.00145 D14 3.12852 0.00015 -0.00132 0.00225 0.00094 3.12946 D15 3.12673 0.00007 -0.00092 -0.00052 -0.00145 3.12528 D16 -0.00826 0.00003 -0.00131 -0.00296 -0.00427 -0.01253 D17 -0.00909 0.00008 -0.00074 0.00033 -0.00041 -0.00950 D18 3.13911 0.00004 -0.00113 -0.00211 -0.00324 3.13588 D19 0.01190 -0.00012 0.00069 -0.00346 -0.00277 0.00913 D20 3.08768 -0.00015 -0.00041 -0.00646 -0.00683 3.08085 D21 -3.11826 -0.00023 0.00230 -0.00282 -0.00054 -3.11879 D22 -0.04248 -0.00025 0.00120 -0.00583 -0.00460 -0.04707 D23 -0.01094 0.00007 -0.00119 0.00069 -0.00050 -0.01145 D24 3.12884 0.00020 -0.00153 0.00247 0.00094 3.12978 D25 -3.08522 0.00007 0.00025 0.00417 0.00445 -3.08076 D26 0.05457 0.00020 -0.00008 0.00595 0.00590 0.06047 D27 1.90804 0.00026 0.07195 0.12041 0.19236 2.10040 D28 -1.29865 0.00023 0.07070 0.11718 0.18787 -1.11077 D29 -0.00011 0.00005 0.00073 0.00260 0.00334 0.00322 D30 -3.14005 0.00002 0.00067 0.00158 0.00224 -3.13781 D31 -3.13988 -0.00008 0.00106 0.00080 0.00188 -3.13801 D32 0.00337 -0.00011 0.00100 -0.00022 0.00078 0.00415 D33 0.01007 -0.00013 0.00023 -0.00311 -0.00288 0.00719 D34 -3.13804 -0.00009 0.00062 -0.00070 -0.00009 -3.13813 D35 -3.13318 -0.00010 0.00029 -0.00209 -0.00179 -3.13497 D36 0.00190 -0.00006 0.00068 0.00032 0.00100 0.00290 D37 -3.10619 0.00015 -0.00045 0.00270 0.00225 -3.10394 D38 0.02516 0.00011 -0.00190 0.00262 0.00072 0.02588 D39 -3.01510 -0.00006 0.01358 0.01303 0.02661 -2.98849 D40 -0.84354 -0.00011 0.01515 0.01479 0.02994 -0.81360 D41 1.12683 -0.00009 0.01517 0.01545 0.03062 1.15745 D42 0.13715 -0.00004 0.01509 0.01309 0.02818 0.16532 D43 2.30870 -0.00009 0.01666 0.01484 0.03150 2.34021 D44 -2.00411 -0.00007 0.01667 0.01551 0.03218 -1.97193 D45 -3.11473 -0.00004 0.00315 0.00434 0.00748 -3.10724 D46 -1.01682 -0.00005 0.00328 0.00439 0.00766 -1.00915 D47 1.07313 -0.00003 0.00334 0.00485 0.00819 1.08132 D48 1.03463 0.00008 0.00136 0.00269 0.00404 1.03867 D49 3.13254 0.00007 0.00149 0.00274 0.00422 3.13677 D50 -1.06069 0.00008 0.00155 0.00319 0.00475 -1.05594 D51 -1.01537 -0.00004 0.00147 0.00157 0.00304 -1.01233 D52 1.08254 -0.00005 0.00160 0.00161 0.00322 1.08576 D53 -3.11070 -0.00004 0.00167 0.00207 0.00375 -3.10695 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.546624 0.001800 NO RMS Displacement 0.134931 0.001200 NO Predicted change in Energy=-6.465192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194369 0.391551 -0.304060 2 6 0 0.009211 0.457672 1.198118 3 6 0 1.160707 0.094904 2.087371 4 6 0 0.954905 0.108738 3.470261 5 6 0 1.992994 -0.210106 4.323555 6 6 0 3.252860 -0.537456 3.839059 7 6 0 3.458854 -0.554676 2.465576 8 6 0 2.421730 -0.245511 1.592007 9 1 0 2.606890 -0.269211 0.526309 10 1 0 4.435681 -0.811750 2.074628 11 1 0 4.057299 -0.773978 4.522853 12 8 0 1.754378 -0.108544 5.697494 13 6 0 1.895376 -1.235314 6.467384 14 6 0 1.543425 -0.926476 7.903525 15 6 0 1.875020 -2.063384 8.862974 16 1 0 1.569204 -1.801025 9.877334 17 1 0 1.363358 -2.981948 8.575062 18 1 0 2.945825 -2.272905 8.872963 19 1 0 2.045907 0.003282 8.182483 20 1 0 0.472670 -0.696056 7.922707 21 8 0 2.237279 -2.297354 6.029303 22 1 0 -0.014464 0.381799 3.865731 23 8 0 -1.052810 0.805424 1.675750 24 1 0 -0.764639 0.577251 -0.782665 25 1 0 0.907482 1.156297 -0.626926 26 1 0 0.585152 -0.576681 -0.622755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514990 0.000000 3 C 2.596295 1.499438 0.000000 4 C 3.860556 2.485704 1.398189 0.000000 5 C 5.001185 3.761605 2.405463 1.381086 0.000000 6 C 5.232863 4.299547 2.800963 2.415404 1.388941 7 C 4.384414 3.811999 2.417948 2.778358 2.391560 8 C 2.993669 2.543593 1.396942 2.409338 2.765216 9 H 2.635597 2.779860 2.158921 3.396874 3.847004 10 H 5.009473 4.687573 3.398182 3.861463 3.374369 11 H 6.291246 5.381249 3.882882 3.392932 2.149193 12 O 6.221123 4.859073 3.664263 2.376328 1.398199 13 C 7.168861 5.847135 4.636134 3.416681 2.378358 14 C 8.421496 7.016563 5.917545 4.590409 3.678517 15 C 9.637728 8.281726 7.146835 5.886092 4.904578 16 H 10.505157 9.102971 8.027761 6.713802 5.792675 17 H 9.570049 8.251303 7.183191 5.981485 5.114183 18 H 9.944223 8.659272 7.405229 6.230985 5.085287 19 H 8.694847 7.289441 6.159738 4.838021 3.865186 20 H 8.303013 6.838565 5.928757 4.550221 3.937185 21 O 7.177407 5.991227 4.735054 3.739313 2.706633 22 H 4.175028 2.668796 2.150790 1.081958 2.142391 23 O 2.376214 1.215299 2.360916 2.781467 4.161621 24 H 1.087770 2.129940 3.489516 4.611260 5.856445 25 H 1.094354 2.150757 2.925421 4.229252 5.249062 26 H 1.091673 2.171906 2.850803 4.166450 5.155810 6 7 8 9 10 6 C 0.000000 7 C 1.388951 0.000000 8 C 2.413555 1.390802 0.000000 9 H 3.385786 2.137309 1.081923 0.000000 10 H 2.141849 1.083106 2.146986 2.456851 0.000000 11 H 1.081961 2.153745 3.397679 4.281453 2.477580 12 O 2.425530 3.680973 4.161627 5.243448 4.561693 13 C 3.039385 4.349965 5.002605 6.061021 5.092039 14 C 4.426442 5.777403 6.408618 7.482397 6.508022 15 C 5.428317 6.761023 7.514687 8.558894 7.362419 16 H 6.394691 7.749730 8.473079 9.532309 8.371235 17 H 5.654687 6.899896 7.574384 8.584156 7.510298 18 H 5.333502 6.653579 7.576102 8.590477 7.111399 19 H 4.540316 5.915299 6.605870 7.681534 6.609175 20 H 4.942752 6.222343 6.639246 7.709980 7.065329 21 O 2.987611 4.150822 4.892206 5.876472 4.762295 22 H 3.394281 3.860227 3.390925 4.295002 4.943318 23 O 5.002202 4.777950 3.630965 3.983648 5.735668 24 H 6.224404 5.447038 4.058196 3.714447 6.093995 25 H 5.321148 4.358956 3.030128 2.500002 4.860020 26 H 5.198653 4.218583 2.896181 2.345700 4.707198 11 12 13 14 15 11 H 0.000000 12 O 2.669462 0.000000 13 C 2.944138 1.371941 0.000000 14 C 4.215657 2.362221 1.510547 0.000000 15 C 5.026088 3.722394 2.534751 1.524158 0.000000 16 H 5.992988 4.513296 3.471912 2.159033 1.091458 17 H 5.343487 4.085309 2.788562 2.169873 1.090160 18 H 4.733457 4.023383 2.822560 2.172419 1.091156 19 H 4.247673 2.504529 2.120930 1.093049 2.182517 20 H 4.941118 2.634297 2.105435 1.095436 2.172620 21 O 2.811147 2.265873 1.198641 2.423520 2.866298 22 H 4.283326 2.593182 3.609868 4.521326 5.875501 23 O 6.059184 4.988994 5.984661 6.965995 8.273961 24 H 7.295576 6.986288 7.932483 9.112533 10.343071 25 H 6.337786 6.505024 7.551488 8.804031 10.067804 26 H 6.210638 6.444517 7.240205 8.587089 9.687781 16 17 18 19 20 16 H 0.000000 17 H 1.769989 0.000000 18 H 1.768196 1.759456 0.000000 19 H 2.520970 3.087327 2.543156 0.000000 20 H 2.498782 2.538542 3.083170 1.741159 0.000000 21 O 3.937004 2.777282 2.930705 3.156855 3.043514 22 H 6.588786 5.949033 6.393992 4.798203 4.225887 23 O 8.996361 8.233017 8.790054 7.251417 6.603483 24 H 11.168644 10.235396 10.729496 9.412890 8.884579 25 H 10.932662 10.099974 10.303502 8.957184 8.758795 26 H 10.616932 9.538908 9.930690 8.944406 8.547036 21 22 23 24 25 21 O 0.000000 22 H 4.114517 0.000000 23 O 6.277367 2.460413 0.000000 24 H 7.979836 4.712595 2.485742 0.000000 25 H 7.615869 4.651214 3.044367 1.776383 0.000000 26 H 7.066833 4.628685 3.142652 1.782993 1.762705 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 4.585198 -0.351189 0.434018 2 6 0 3.218266 -0.922206 0.116796 3 6 0 2.059640 0.016097 -0.042853 4 6 0 0.795750 -0.532387 -0.280928 5 6 0 -0.295416 0.298554 -0.443079 6 6 0 -0.167021 1.680361 -0.385780 7 6 0 1.087049 2.227385 -0.146496 8 6 0 2.194656 1.404661 0.028611 9 1 0 3.160088 1.855239 0.216967 10 1 0 1.200204 3.303375 -0.095883 11 1 0 -1.031146 2.316192 -0.525949 12 8 0 -1.521474 -0.298044 -0.752617 13 6 0 -2.572263 -0.110604 0.109317 14 6 0 -3.780806 -0.875781 -0.376152 15 6 0 -5.050329 -0.554904 0.403852 16 1 0 -5.881258 -1.159054 0.035284 17 1 0 -4.920215 -0.759023 1.466798 18 1 0 -5.321907 0.496996 0.302004 19 1 0 -3.897743 -0.680514 -1.445242 20 1 0 -3.531330 -1.939701 -0.299893 21 8 0 -2.502961 0.558756 1.101232 22 1 0 0.681073 -1.606061 -0.349541 23 8 0 3.063440 -2.120588 -0.013052 24 1 0 5.271910 -1.173387 0.622860 25 1 0 4.953154 0.232076 -0.415700 26 1 0 4.556799 0.312956 1.299960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6734062 0.3153475 0.2791878 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 836.5836848002 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= 1.28D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999274 0.037765 0.001647 -0.004813 Ang= 4.37 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) = -652.287701368 A.U. after 13 cycles NFock= 13 Conv=0.91D-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 0.000161333 0.001167545 -0.000066572 2 6 -0.000190757 -0.000548096 0.000016632 3 6 0.000614449 0.000036637 0.000397561 4 6 0.000075409 0.000421586 0.000972234 5 6 -0.000997461 0.001427769 0.000889738 6 6 0.001405686 0.000136900 -0.001232611 7 6 0.000039309 -0.000103139 0.000062166 8 6 0.000132652 -0.000287945 -0.000314555 9 1 -0.000188565 0.000277995 -0.000000214 10 1 -0.000024081 0.000004883 0.000065970 11 1 -0.000586673 -0.000203972 -0.000024570 12 8 0.000041939 -0.000593710 -0.001613645 13 6 -0.000096744 0.000817572 0.001342158 14 6 -0.000457463 -0.000220965 -0.000391043 15 6 0.000120231 -0.000077093 0.000075755 16 1 0.000005530 -0.000036016 -0.000028318 17 1 -0.000038036 -0.000024770 0.000021029 18 1 -0.000025925 0.000015932 -0.000022878 19 1 0.000245209 -0.000037845 -0.000067139 20 1 0.000096789 0.000095704 -0.000053473 21 8 0.000151002 -0.001116970 0.000588072 22 1 -0.000227027 -0.000324865 -0.000493039 23 8 -0.000094297 -0.000136700 -0.000120932 24 1 -0.000019375 -0.000006750 0.000015698 25 1 -0.000006483 -0.000374877 -0.000193129 26 1 -0.000136653 -0.000308811 0.000175106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613645 RMS 0.000503894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004112289 RMS 0.000483254 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 11 12 13 DE= -4.16D-05 DEPred=-6.47D-05 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 8.1005D-01 8.4880D-01 Trust test= 6.44D-01 RLast= 2.83D-01 DXMaxT set to 8.10D-01 ITU= 1 1 -1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00134 0.00278 0.00448 0.00633 0.00779 Eigenvalues --- 0.01713 0.02044 0.02101 0.02156 0.02196 Eigenvalues --- 0.02222 0.02231 0.02240 0.02280 0.02683 Eigenvalues --- 0.03538 0.03835 0.05104 0.05243 0.05569 Eigenvalues --- 0.05643 0.07144 0.07386 0.09703 0.13325 Eigenvalues --- 0.15833 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16011 0.16020 0.16237 0.18267 Eigenvalues --- 0.20261 0.21905 0.22145 0.23178 0.24160 Eigenvalues --- 0.24620 0.25022 0.25083 0.25314 0.25386 Eigenvalues --- 0.26471 0.30003 0.30851 0.31771 0.32613 Eigenvalues --- 0.34325 0.34361 0.34464 0.34552 0.34651 Eigenvalues --- 0.34732 0.34757 0.35079 0.35644 0.35780 Eigenvalues --- 0.35800 0.36017 0.42486 0.42772 0.45178 Eigenvalues --- 0.46698 0.47290 0.48323 0.50825 0.52367 Eigenvalues --- 0.97504 1.05993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-2.40742020D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72475 0.27525 Iteration 1 RMS(Cart)= 0.05228655 RMS(Int)= 0.00106420 Iteration 2 RMS(Cart)= 0.00166731 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86292 0.00005 -0.00009 0.00084 0.00074 2.86366 R2 2.05559 0.00001 -0.00002 0.00011 0.00009 2.05567 R3 2.06803 -0.00021 -0.00008 -0.00098 -0.00106 2.06697 R4 2.06296 0.00017 0.00012 0.00070 0.00083 2.06379 R5 2.83353 0.00027 0.00016 0.00092 0.00108 2.83461 R6 2.29658 -0.00000 -0.00003 -0.00011 -0.00014 2.29644 R7 2.64219 0.00009 0.00020 -0.00310 -0.00290 2.63929 R8 2.63984 -0.00002 -0.00025 0.00331 0.00306 2.64290 R9 2.60987 -0.00031 -0.00040 0.00400 0.00360 2.61348 R10 2.04460 -0.00006 0.00002 -0.00048 -0.00046 2.04415 R11 2.62472 0.00128 -0.00012 0.00186 0.00174 2.62646 R12 2.64221 -0.00024 0.00107 -0.01307 -0.01200 2.63022 R13 2.62474 -0.00008 -0.00020 0.00296 0.00276 2.62749 R14 2.04461 -0.00041 0.00018 -0.00127 -0.00109 2.04352 R15 2.62824 -0.00004 0.00019 -0.00294 -0.00275 2.62549 R16 2.04677 -0.00005 -0.00004 0.00022 0.00019 2.04696 R17 2.04454 -0.00004 0.00003 -0.00045 -0.00042 2.04412 R18 2.59259 0.00130 0.00070 -0.00380 -0.00310 2.58950 R19 2.85452 -0.00049 -0.00028 0.00103 0.00076 2.85527 R20 2.26510 0.00082 -0.00003 0.00004 0.00001 2.26511 R21 2.88024 0.00013 -0.00001 0.00022 0.00021 2.88046 R22 2.06556 0.00006 0.00013 0.00023 0.00036 2.06593 R23 2.07007 -0.00008 -0.00010 -0.00054 -0.00064 2.06943 R24 2.06256 -0.00004 0.00001 -0.00011 -0.00010 2.06245 R25 2.06010 0.00003 0.00002 0.00025 0.00027 2.06038 R26 2.06199 -0.00003 -0.00007 -0.00001 -0.00008 2.06190 A1 1.89765 -0.00004 -0.00004 0.00003 -0.00002 1.89763 A2 1.91950 0.00058 0.00091 0.00360 0.00451 1.92401 A3 1.95188 -0.00052 -0.00096 -0.00303 -0.00400 1.94788 A4 1.90222 -0.00004 0.00001 0.00456 0.00456 1.90678 A5 1.91618 0.00006 0.00016 -0.00495 -0.00480 1.91138 A6 1.87591 -0.00002 -0.00005 -0.00002 -0.00007 1.87584 A7 2.07559 0.00016 -0.00008 0.00087 0.00080 2.07639 A8 2.10480 -0.00023 0.00022 -0.00226 -0.00204 2.10276 A9 2.10278 0.00007 -0.00014 0.00139 0.00125 2.10403 A10 2.06138 -0.00030 -0.00006 -0.00147 -0.00153 2.05985 A11 2.14348 -0.00026 -0.00015 -0.00091 -0.00106 2.14242 A12 2.07831 0.00056 0.00021 0.00238 0.00259 2.08090 A13 2.09227 -0.00016 -0.00045 0.00135 0.00088 2.09316 A14 2.08965 -0.00043 -0.00066 -0.00100 -0.00166 2.08799 A15 2.10118 0.00059 0.00112 -0.00026 0.00085 2.10203 A16 2.11845 -0.00039 0.00028 -0.00418 -0.00390 2.11455 A17 2.05113 -0.00042 0.00264 0.00589 0.00853 2.05966 A18 2.11144 0.00081 -0.00285 -0.00199 -0.00483 2.10661 A19 2.07417 0.00031 0.00027 0.00197 0.00223 2.07641 A20 2.10073 -0.00048 -0.00143 0.00237 0.00093 2.10166 A21 2.10828 0.00016 0.00116 -0.00434 -0.00318 2.10511 A22 2.10338 -0.00017 -0.00049 0.00093 0.00044 2.10381 A23 2.08705 0.00003 0.00043 -0.00233 -0.00190 2.08515 A24 2.09275 0.00014 0.00006 0.00140 0.00147 2.09422 A25 2.09970 -0.00016 0.00017 -0.00235 -0.00218 2.09752 A26 2.10495 -0.00018 -0.00036 0.00099 0.00063 2.10558 A27 2.07853 0.00034 0.00019 0.00137 0.00156 2.08009 A28 2.06489 0.00411 -0.00299 0.02929 0.02630 2.09119 A29 1.91948 -0.00049 0.00031 -0.00276 -0.00246 1.91702 A30 2.15546 0.00135 -0.00069 0.00586 0.00517 2.16063 A31 2.20818 -0.00086 0.00038 -0.00303 -0.00266 2.20552 A32 1.97718 -0.00005 0.00008 -0.00175 -0.00167 1.97551 A33 1.88540 -0.00010 -0.00049 -0.00243 -0.00293 1.88247 A34 1.86231 0.00003 0.00063 0.00091 0.00155 1.86386 A35 1.95393 0.00002 -0.00047 -0.00047 -0.00095 1.95297 A36 1.93750 0.00007 0.00048 0.00169 0.00217 1.93967 A37 1.83999 0.00003 -0.00023 0.00232 0.00209 1.84209 A38 1.92279 0.00004 0.00004 -0.00022 -0.00018 1.92261 A39 1.93923 0.00001 0.00001 0.00048 0.00049 1.93972 A40 1.94174 -0.00004 -0.00011 0.00019 0.00008 1.94182 A41 1.89281 -0.00003 -0.00007 -0.00053 -0.00060 1.89221 A42 1.88874 0.00001 0.00019 -0.00019 -0.00000 1.88874 A43 1.87676 0.00001 -0.00007 0.00025 0.00018 1.87695 D1 3.03255 -0.00003 0.00106 0.05823 0.05929 3.09184 D2 -0.11544 -0.00007 0.00144 0.05988 0.06132 -0.05412 D3 -1.16909 0.00024 0.00158 0.06594 0.06753 -1.10156 D4 1.96610 0.00020 0.00197 0.06759 0.06956 2.03566 D5 0.91380 0.00026 0.00150 0.06636 0.06785 0.98165 D6 -2.23420 0.00022 0.00188 0.06801 0.06989 -2.16431 D7 -3.09654 -0.00002 0.00510 -0.04692 -0.04182 -3.13836 D8 0.05181 -0.00005 0.00482 -0.04681 -0.04199 0.00982 D9 0.05145 0.00003 0.00472 -0.04856 -0.04384 0.00761 D10 -3.08339 -0.00000 0.00444 -0.04845 -0.04401 -3.12740 D11 -3.13365 -0.00006 -0.00115 0.00515 0.00400 -3.12965 D12 -0.00564 0.00013 -0.00053 0.01248 0.01195 0.00631 D13 0.00145 -0.00003 -0.00088 0.00503 0.00415 0.00560 D14 3.12946 0.00015 -0.00026 0.01236 0.01210 3.14156 D15 3.12528 0.00010 0.00040 0.00438 0.00478 3.13006 D16 -0.01253 0.00012 0.00118 -0.00187 -0.00069 -0.01322 D17 -0.00950 0.00007 0.00011 0.00450 0.00462 -0.00487 D18 3.13588 0.00010 0.00089 -0.00175 -0.00085 3.13503 D19 0.00913 -0.00003 0.00076 -0.01028 -0.00951 -0.00038 D20 3.08085 -0.00002 0.00188 -0.01493 -0.01306 3.06779 D21 -3.11879 -0.00021 0.00015 -0.01766 -0.01750 -3.13629 D22 -0.04707 -0.00019 0.00127 -0.02230 -0.02105 -0.06812 D23 -0.01145 0.00004 0.00014 0.00575 0.00589 -0.00556 D24 3.12978 0.00017 -0.00026 0.01148 0.01123 3.14101 D25 -3.08076 0.00008 -0.00123 0.01024 0.00900 -3.07176 D26 0.06047 0.00020 -0.00162 0.01598 0.01434 0.07481 D27 2.10040 -0.00019 -0.05295 0.00970 -0.04324 2.05716 D28 -1.11077 -0.00022 -0.05171 0.00498 -0.04673 -1.15751 D29 0.00322 0.00000 -0.00092 0.00397 0.00305 0.00627 D30 -3.13781 -0.00001 -0.00062 0.00220 0.00159 -3.13622 D31 -3.13801 -0.00012 -0.00052 -0.00179 -0.00231 -3.14031 D32 0.00415 -0.00013 -0.00022 -0.00356 -0.00377 0.00038 D33 0.00719 -0.00006 0.00079 -0.00908 -0.00828 -0.00109 D34 -3.13813 -0.00009 0.00002 -0.00292 -0.00289 -3.14102 D35 -3.13497 -0.00005 0.00049 -0.00730 -0.00681 3.14141 D36 0.00290 -0.00008 -0.00028 -0.00114 -0.00142 0.00148 D37 -3.10394 0.00005 -0.00062 0.00303 0.00239 -3.10155 D38 0.02588 -0.00010 -0.00020 0.00933 0.00915 0.03503 D39 -2.98849 -0.00011 -0.00733 -0.02854 -0.03588 -3.02436 D40 -0.81360 -0.00019 -0.00824 -0.03219 -0.04043 -0.85403 D41 1.15745 -0.00019 -0.00843 -0.03021 -0.03864 1.11881 D42 0.16532 0.00003 -0.00776 -0.03516 -0.04291 0.12241 D43 2.34021 -0.00005 -0.00867 -0.03880 -0.04747 2.29274 D44 -1.97193 -0.00005 -0.00886 -0.03682 -0.04568 -2.01761 D45 -3.10724 -0.00007 -0.00206 -0.00334 -0.00540 -3.11265 D46 -1.00915 -0.00008 -0.00211 -0.00384 -0.00595 -1.01511 D47 1.08132 -0.00008 -0.00225 -0.00308 -0.00534 1.07599 D48 1.03867 0.00008 -0.00111 0.00156 0.00044 1.03912 D49 3.13677 0.00007 -0.00116 0.00106 -0.00011 3.13666 D50 -1.05594 0.00007 -0.00131 0.00182 0.00051 -1.05543 D51 -1.01233 -0.00001 -0.00084 -0.00216 -0.00300 -1.01533 D52 1.08576 -0.00002 -0.00089 -0.00266 -0.00355 1.08221 D53 -3.10695 -0.00002 -0.00103 -0.00190 -0.00293 -3.10988 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.234890 0.001800 NO RMS Displacement 0.052502 0.001200 NO Predicted change in Energy=-1.264732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187207 0.418219 -0.297491 2 6 0 -0.005313 0.410569 1.205595 3 6 0 1.160561 0.069510 2.085622 4 6 0 0.959997 0.064541 3.467791 5 6 0 2.011314 -0.230490 4.316530 6 6 0 3.275415 -0.525513 3.819819 7 6 0 3.474585 -0.527889 2.443751 8 6 0 2.428438 -0.232619 1.578488 9 1 0 2.607816 -0.241352 0.511800 10 1 0 4.455297 -0.761628 2.047641 11 1 0 4.089110 -0.754000 4.494419 12 8 0 1.790668 -0.136590 5.687569 13 6 0 1.908546 -1.252107 6.474624 14 6 0 1.568032 -0.908078 7.905936 15 6 0 1.830293 -2.053223 8.877154 16 1 0 1.540801 -1.762411 9.888482 17 1 0 1.263779 -2.942276 8.598928 18 1 0 2.886431 -2.326960 8.890085 19 1 0 2.126613 -0.008070 8.176397 20 1 0 0.513332 -0.613642 7.918208 21 8 0 2.230666 -2.329625 6.059961 22 1 0 -0.017979 0.297289 3.867163 23 8 0 -1.086510 0.681126 1.689930 24 1 0 -0.767939 0.635002 -0.770825 25 1 0 0.913058 1.185383 -0.582067 26 1 0 0.564443 -0.540620 -0.659468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515384 0.000000 3 C 2.597738 1.500011 0.000000 4 C 3.860005 2.483766 1.396654 0.000000 5 C 5.003736 3.762400 2.406393 1.382992 0.000000 6 C 5.232580 4.298092 2.798946 2.415212 1.389861 7 C 4.383649 3.810961 2.416578 2.778990 2.395186 8 C 2.994329 2.544776 1.398563 2.411242 2.769633 9 H 2.636158 2.781150 2.160578 3.398053 3.851221 10 H 5.010815 4.688297 3.398163 3.862189 3.376836 11 H 6.289780 5.379301 3.880318 3.393423 2.150104 12 O 6.220920 4.859324 3.662449 2.378630 1.391852 13 C 7.184326 5.847223 4.644297 3.416775 2.389903 14 C 8.423891 7.007768 5.915890 4.583974 3.679600 15 C 9.642710 8.263930 7.146988 5.873972 4.914714 16 H 10.504352 9.083218 8.024035 6.700773 5.797829 17 H 9.570695 8.216662 7.176675 5.954981 5.123625 18 H 9.961594 8.654920 7.417709 6.231508 5.106704 19 H 8.703435 7.301537 6.167399 4.851518 3.867989 20 H 8.286664 6.810079 5.908017 4.523898 3.919546 21 O 7.221049 6.006091 4.764067 3.750463 2.737524 22 H 4.171459 2.664008 2.148192 1.081715 2.144414 23 O 2.375146 1.215224 2.362197 2.780136 4.162521 24 H 1.087816 2.130306 3.492590 4.612706 5.861271 25 H 1.093794 2.153945 2.902240 4.202362 5.216044 26 H 1.092111 2.169756 2.874568 4.190102 5.191356 6 7 8 9 10 6 C 0.000000 7 C 1.390410 0.000000 8 C 2.413860 1.389348 0.000000 9 H 3.386654 2.136780 1.081701 0.000000 10 H 2.142075 1.083204 2.146651 2.458187 0.000000 11 H 1.081384 2.152674 3.395927 4.279988 2.474040 12 O 2.417483 3.675738 4.159389 5.240925 4.554119 13 C 3.073151 4.384622 5.028100 6.088175 5.130759 14 C 4.444982 5.797841 6.421303 7.496594 6.532792 15 C 5.477126 6.813151 7.546052 8.594566 7.429745 16 H 6.431755 7.790225 8.496126 9.558992 8.424645 17 H 5.720779 6.971595 7.614805 8.631516 7.606601 18 H 5.394823 6.718468 7.619414 8.638463 7.192402 19 H 4.535114 5.911892 6.608624 7.683230 6.599414 20 H 4.943042 6.224634 6.633616 7.705865 7.072803 21 O 3.060156 4.227359 4.951782 5.940136 4.848330 22 H 3.394951 3.860703 3.391724 4.294578 4.943902 23 O 5.001879 4.778447 3.633484 3.985850 5.737692 24 H 6.226518 5.448378 4.060649 3.716025 6.097255 25 H 5.280577 4.318830 2.995848 2.470692 4.822206 26 H 5.235801 4.254299 2.928787 2.374195 4.745106 11 12 13 14 15 11 H 0.000000 12 O 2.662262 0.000000 13 C 2.987337 1.370302 0.000000 14 C 4.244764 2.359218 1.510946 0.000000 15 C 5.098883 3.721358 2.533784 1.524271 0.000000 16 H 6.050347 4.511474 3.471322 2.158962 1.091404 17 H 5.442247 4.077437 2.790173 2.170431 1.090304 18 H 4.821050 4.031690 2.818868 2.172545 1.091113 19 H 4.238486 2.514684 2.119248 1.093241 2.182090 20 H 4.952598 2.614367 2.106702 1.095096 2.174019 21 O 2.896089 2.267526 1.198646 2.422293 2.858894 22 H 4.285655 2.602563 3.593185 4.503335 5.834469 23 O 6.059025 4.992788 5.966661 6.943406 8.224390 24 H 7.296783 6.989470 7.951182 9.117239 10.347022 25 H 6.294380 6.467315 7.531882 8.766856 10.040257 26 H 6.247508 6.477018 7.294388 8.631823 9.738455 16 17 18 19 20 16 H 0.000000 17 H 1.769681 0.000000 18 H 1.768116 1.759655 0.000000 19 H 2.520343 3.087487 2.542425 0.000000 20 H 2.501468 2.539505 3.084089 1.742428 0.000000 21 O 3.931313 2.785062 2.905106 3.143206 3.057273 22 H 6.551980 5.875992 6.368047 4.823071 4.186055 23 O 8.949295 8.147831 8.756430 7.271410 6.559525 24 H 11.166857 10.233136 10.745270 9.425750 8.871306 25 H 10.895685 10.072301 10.293319 8.922317 8.697756 26 H 10.663269 9.590356 9.988824 8.988687 8.578140 21 22 23 24 25 21 O 0.000000 22 H 4.094562 0.000000 23 O 6.258230 2.455490 0.000000 24 H 8.027470 4.710353 2.481720 0.000000 25 H 7.629410 4.631544 3.068309 1.778848 0.000000 26 H 7.150354 4.640226 3.120574 1.780373 1.762558 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 4.592729 -0.394402 0.370441 2 6 0 3.204884 -0.944299 0.109886 3 6 0 2.059818 0.013391 -0.037376 4 6 0 0.788669 -0.515029 -0.273159 5 6 0 -0.292873 0.332634 -0.429362 6 6 0 -0.141655 1.712283 -0.355772 7 6 0 1.122083 2.239291 -0.113973 8 6 0 2.218337 1.400545 0.044199 9 1 0 3.191371 1.834134 0.232036 10 1 0 1.248321 3.313213 -0.050032 11 1 0 -0.995531 2.364045 -0.480245 12 8 0 -1.524008 -0.231101 -0.751481 13 6 0 -2.580780 -0.098071 0.110647 14 6 0 -3.781138 -0.838460 -0.431501 15 6 0 -5.047612 -0.607673 0.384700 16 1 0 -5.874004 -1.186432 -0.031566 17 1 0 -4.906026 -0.907380 1.423397 18 1 0 -5.333401 0.445344 0.382304 19 1 0 -3.911013 -0.546490 -1.476997 20 1 0 -3.514117 -1.900258 -0.454332 21 8 0 -2.529358 0.516312 1.138577 22 1 0 0.658562 -1.586961 -0.337516 23 8 0 3.023953 -2.142401 0.017229 24 1 0 5.280191 -1.227677 0.498479 25 1 0 4.921721 0.218045 -0.473986 26 1 0 4.614469 0.236689 1.261485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6547070 0.3151179 0.2786010 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.8127412438 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= 1.31D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999936 -0.011199 0.000187 0.001821 Ang= -1.30 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) = -652.287741282 A.U. after 13 cycles NFock= 13 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 0.000203002 0.000929224 0.000112701 2 6 -0.000436257 -0.000865510 -0.000562809 3 6 0.001028669 0.000136605 -0.001024060 4 6 0.000601428 -0.000338087 0.002568930 5 6 0.001110502 -0.000610678 -0.002558410 6 6 0.000457423 -0.000249137 -0.002293197 7 6 0.000610878 -0.000256032 0.001347310 8 6 -0.001277307 0.000007780 0.000149965 9 1 -0.000218682 0.000321381 -0.000111692 10 1 -0.000094782 0.000041901 -0.000026159 11 1 -0.000290400 0.000008616 0.000644134 12 8 -0.002405311 0.002134509 0.001502204 13 6 0.000971103 -0.000522952 0.001350602 14 6 -0.000382308 -0.000595982 -0.000608809 15 6 0.000096920 0.000069901 0.000152485 16 1 -0.000025970 -0.000007190 0.000032675 17 1 0.000017473 0.000033700 0.000000196 18 1 -0.000079389 0.000001678 -0.000078605 19 1 0.000061890 0.000036788 0.000029916 20 1 0.000115804 0.000219573 0.000112754 21 8 -0.000013100 -0.000318807 -0.000795235 22 1 -0.000224568 0.000280401 -0.000288838 23 8 0.000058814 0.000050941 0.000271728 24 1 0.000030099 0.000072533 0.000110607 25 1 -0.000014625 -0.000251091 -0.000340491 26 1 0.000098693 -0.000330066 0.000302100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002568930 RMS 0.000782150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003017333 RMS 0.000478666 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 11 12 13 14 DE= -3.99D-05 DEPred=-1.26D-04 R= 3.16D-01 Trust test= 3.16D-01 RLast= 2.27D-01 DXMaxT set to 8.10D-01 ITU= 0 1 1 -1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00129 0.00315 0.00448 0.00631 0.00789 Eigenvalues --- 0.01718 0.02092 0.02147 0.02182 0.02203 Eigenvalues --- 0.02223 0.02238 0.02240 0.02277 0.02659 Eigenvalues --- 0.03537 0.03845 0.05115 0.05261 0.05567 Eigenvalues --- 0.05644 0.07172 0.07332 0.09689 0.13310 Eigenvalues --- 0.15968 0.15998 0.16001 0.16001 0.16006 Eigenvalues --- 0.16010 0.16011 0.16026 0.16230 0.18227 Eigenvalues --- 0.21651 0.21912 0.22514 0.23369 0.24251 Eigenvalues --- 0.24943 0.25033 0.25141 0.25315 0.25419 Eigenvalues --- 0.30000 0.30845 0.31701 0.32397 0.32861 Eigenvalues --- 0.34324 0.34375 0.34470 0.34650 0.34728 Eigenvalues --- 0.34735 0.34878 0.35094 0.35651 0.35779 Eigenvalues --- 0.35934 0.36051 0.42523 0.42886 0.45298 Eigenvalues --- 0.46664 0.47203 0.48715 0.51376 0.51591 Eigenvalues --- 0.97505 1.05954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-1.04981693D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.73096 0.48742 -0.21838 Iteration 1 RMS(Cart)= 0.03542801 RMS(Int)= 0.00060047 Iteration 2 RMS(Cart)= 0.00091600 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86366 -0.00014 -0.00013 -0.00026 -0.00039 2.86327 R2 2.05567 -0.00006 -0.00001 -0.00008 -0.00009 2.05559 R3 2.06697 -0.00010 0.00035 -0.00018 0.00017 2.06714 R4 2.06379 0.00022 -0.00032 0.00037 0.00005 2.06384 R5 2.83461 0.00002 -0.00042 -0.00003 -0.00045 2.83416 R6 2.29644 0.00007 0.00007 0.00009 0.00015 2.29659 R7 2.63929 0.00073 0.00062 0.00109 0.00171 2.64101 R8 2.64290 -0.00097 -0.00063 -0.00147 -0.00210 2.64080 R9 2.61348 -0.00135 -0.00065 -0.00160 -0.00225 2.61122 R10 2.04415 0.00016 0.00011 0.00020 0.00031 2.04445 R11 2.62646 0.00036 -0.00037 0.00109 0.00072 2.62718 R12 2.63022 0.00200 0.00238 0.00366 0.00603 2.63625 R13 2.62749 -0.00095 -0.00058 -0.00125 -0.00183 2.62567 R14 2.04352 0.00018 0.00015 -0.00017 -0.00001 2.04350 R15 2.62549 0.00074 0.00059 0.00106 0.00164 2.62713 R16 2.04696 -0.00009 -0.00002 -0.00016 -0.00018 2.04678 R17 2.04412 0.00007 0.00009 0.00015 0.00024 2.04436 R18 2.58950 0.00106 0.00028 0.00250 0.00278 2.59228 R19 2.85527 -0.00035 0.00002 -0.00103 -0.00102 2.85426 R20 2.26511 0.00056 0.00002 0.00050 0.00052 2.26563 R21 2.88046 -0.00000 -0.00005 0.00007 0.00002 2.88047 R22 2.06593 0.00007 -0.00020 0.00015 -0.00005 2.06587 R23 2.06943 -0.00005 0.00025 -0.00008 0.00018 2.06961 R24 2.06245 0.00004 0.00002 0.00003 0.00005 2.06251 R25 2.06038 -0.00004 -0.00009 -0.00005 -0.00014 2.06023 R26 2.06190 -0.00008 0.00008 -0.00012 -0.00005 2.06186 A1 1.89763 -0.00010 0.00004 -0.00031 -0.00027 1.89736 A2 1.92401 0.00073 -0.00194 0.00286 0.00092 1.92493 A3 1.94788 -0.00071 0.00184 -0.00287 -0.00103 1.94684 A4 1.90678 -0.00012 -0.00123 0.00001 -0.00122 1.90556 A5 1.91138 0.00027 0.00117 0.00066 0.00184 1.91322 A6 1.87584 -0.00005 0.00006 -0.00030 -0.00024 1.87560 A7 2.07639 -0.00021 -0.00015 -0.00049 -0.00064 2.07575 A8 2.10276 0.00041 0.00037 0.00085 0.00122 2.10399 A9 2.10403 -0.00020 -0.00022 -0.00036 -0.00058 2.10345 A10 2.05985 0.00010 0.00046 0.00016 0.00062 2.06047 A11 2.14242 -0.00020 0.00040 -0.00048 -0.00008 2.14234 A12 2.08090 0.00010 -0.00086 0.00034 -0.00053 2.08037 A13 2.09316 -0.00029 0.00012 -0.00052 -0.00040 2.09276 A14 2.08799 -0.00024 0.00097 -0.00145 -0.00048 2.08751 A15 2.10203 0.00054 -0.00111 0.00198 0.00087 2.10290 A16 2.11455 0.00030 0.00082 0.00027 0.00109 2.11564 A17 2.05966 -0.00129 -0.00439 -0.00514 -0.00952 2.05013 A18 2.10661 0.00100 0.00356 0.00504 0.00860 2.11521 A19 2.07641 0.00014 -0.00081 0.00026 -0.00055 2.07585 A20 2.10166 -0.00077 0.00089 -0.00245 -0.00156 2.10010 A21 2.10511 0.00062 -0.00007 0.00219 0.00212 2.10723 A22 2.10381 -0.00035 0.00027 -0.00055 -0.00028 2.10353 A23 2.08515 0.00024 0.00017 0.00055 0.00072 2.08587 A24 2.09422 0.00011 -0.00045 0.00001 -0.00044 2.09378 A25 2.09752 0.00010 0.00045 0.00022 0.00067 2.09818 A26 2.10558 -0.00036 0.00012 -0.00135 -0.00123 2.10435 A27 2.08009 0.00026 -0.00057 0.00113 0.00056 2.08065 A28 2.09119 -0.00302 -0.00470 -0.00052 -0.00522 2.08597 A29 1.91702 0.00048 0.00042 -0.00002 0.00040 1.91742 A30 2.16063 -0.00093 -0.00085 0.00046 -0.00039 2.16024 A31 2.20552 0.00045 0.00041 -0.00046 -0.00005 2.20547 A32 1.97551 0.00013 0.00038 0.00064 0.00102 1.97653 A33 1.88247 -0.00010 0.00118 -0.00066 0.00052 1.88300 A34 1.86386 0.00007 -0.00092 0.00071 -0.00021 1.86365 A35 1.95297 -0.00005 0.00063 -0.00069 -0.00006 1.95291 A36 1.93967 -0.00001 -0.00096 0.00064 -0.00033 1.93934 A37 1.84209 -0.00005 -0.00038 -0.00069 -0.00108 1.84101 A38 1.92261 0.00004 0.00002 0.00026 0.00027 1.92288 A39 1.93972 -0.00002 -0.00014 -0.00019 -0.00033 1.93939 A40 1.94182 -0.00006 0.00006 -0.00022 -0.00016 1.94166 A41 1.89221 -0.00001 0.00021 -0.00001 0.00021 1.89242 A42 1.88874 0.00004 -0.00015 0.00026 0.00011 1.88885 A43 1.87695 0.00001 0.00000 -0.00009 -0.00009 1.87686 D1 3.09184 -0.00004 -0.01679 0.00183 -0.01496 3.07688 D2 -0.05412 -0.00011 -0.01764 0.00349 -0.01415 -0.06827 D3 -1.10156 0.00018 -0.01943 0.00337 -0.01606 -1.11762 D4 2.03566 0.00011 -0.02028 0.00503 -0.01525 2.02041 D5 0.98165 0.00014 -0.01945 0.00303 -0.01642 0.96524 D6 -2.16431 0.00007 -0.02030 0.00469 -0.01561 -2.17992 D7 -3.13836 0.00008 0.00720 0.01020 0.01740 -3.12095 D8 0.00982 0.00000 0.00747 0.00753 0.01500 0.02482 D9 0.00761 0.00015 0.00805 0.00853 0.01659 0.02420 D10 -3.12740 0.00007 0.00832 0.00587 0.01419 -3.11321 D11 -3.12965 -0.00013 -0.00016 -0.00483 -0.00500 -3.13465 D12 0.00631 -0.00010 -0.00279 -0.00354 -0.00633 -0.00002 D13 0.00560 -0.00005 -0.00042 -0.00227 -0.00269 0.00291 D14 3.14156 -0.00003 -0.00305 -0.00097 -0.00401 3.13754 D15 3.13006 0.00012 -0.00160 0.00233 0.00073 3.13079 D16 -0.01322 0.00020 -0.00075 0.00602 0.00527 -0.00795 D17 -0.00487 0.00004 -0.00133 -0.00036 -0.00170 -0.00657 D18 3.13503 0.00012 -0.00048 0.00332 0.00284 3.13787 D19 -0.00038 0.00001 0.00195 0.00289 0.00484 0.00446 D20 3.06779 0.00028 0.00202 0.00570 0.00772 3.07551 D21 -3.13629 -0.00001 0.00459 0.00159 0.00619 -3.13011 D22 -0.06812 0.00025 0.00466 0.00440 0.00906 -0.05906 D23 -0.00556 0.00004 -0.00169 -0.00083 -0.00252 -0.00808 D24 3.14101 0.00005 -0.00282 -0.00019 -0.00300 3.13802 D25 -3.07176 -0.00013 -0.00145 -0.00328 -0.00473 -3.07650 D26 0.07481 -0.00012 -0.00257 -0.00264 -0.00521 0.06960 D27 2.05716 0.00015 0.05364 0.00272 0.05636 2.11352 D28 -1.15751 0.00038 0.05360 0.00531 0.05891 -1.09860 D29 0.00627 -0.00006 -0.00009 -0.00184 -0.00194 0.00434 D30 -3.13622 -0.00004 0.00006 -0.00091 -0.00085 -3.13707 D31 -3.14031 -0.00007 0.00103 -0.00250 -0.00147 3.14141 D32 0.00038 -0.00006 0.00119 -0.00157 -0.00038 -0.00000 D33 -0.00109 0.00002 0.00160 0.00243 0.00403 0.00294 D34 -3.14102 -0.00006 0.00076 -0.00120 -0.00044 -3.14146 D35 3.14141 0.00000 0.00144 0.00150 0.00294 -3.13884 D36 0.00148 -0.00007 0.00060 -0.00213 -0.00153 -0.00005 D37 -3.10155 0.00004 -0.00015 -0.00376 -0.00391 -3.10546 D38 0.03503 -0.00020 -0.00230 -0.00694 -0.00924 0.02578 D39 -3.02436 -0.00014 0.01546 -0.00440 0.01106 -3.01330 D40 -0.85403 -0.00019 0.01742 -0.00534 0.01207 -0.84196 D41 1.11881 -0.00026 0.01708 -0.00610 0.01098 1.12979 D42 0.12241 0.00012 0.01770 -0.00113 0.01657 0.13898 D43 2.29274 0.00008 0.01965 -0.00207 0.01758 2.31032 D44 -2.01761 0.00000 0.01932 -0.00283 0.01648 -2.00112 D45 -3.11265 -0.00008 0.00309 -0.00191 0.00118 -3.11147 D46 -1.01511 -0.00008 0.00327 -0.00187 0.00140 -1.01371 D47 1.07599 -0.00012 0.00322 -0.00227 0.00096 1.07695 D48 1.03912 -0.00001 0.00076 -0.00099 -0.00023 1.03889 D49 3.13666 -0.00001 0.00095 -0.00096 -0.00001 3.13665 D50 -1.05543 -0.00005 0.00090 -0.00135 -0.00045 -1.05588 D51 -1.01533 0.00009 0.00147 -0.00009 0.00138 -1.01395 D52 1.08221 0.00010 0.00166 -0.00006 0.00160 1.08381 D53 -3.10988 0.00006 0.00161 -0.00045 0.00116 -3.10872 Item Value Threshold Converged? Maximum Force 0.003017 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.152538 0.001800 NO RMS Displacement 0.035437 0.001200 NO Predicted change in Energy=-5.298220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195877 0.421670 -0.305780 2 6 0 0.001647 0.439913 1.196786 3 6 0 1.158286 0.082917 2.082259 4 6 0 0.951908 0.081212 3.464496 5 6 0 1.993392 -0.233916 4.316187 6 6 0 3.255810 -0.547402 3.825471 7 6 0 3.461279 -0.550398 2.451307 8 6 0 2.422341 -0.239766 1.581353 9 1 0 2.605878 -0.248672 0.515245 10 1 0 4.440048 -0.797406 2.058723 11 1 0 4.061449 -0.788654 4.505262 12 8 0 1.753665 -0.141491 5.687367 13 6 0 1.911021 -1.251874 6.477338 14 6 0 1.548173 -0.921015 7.905696 15 6 0 1.863454 -2.047547 8.882914 16 1 0 1.554395 -1.768228 9.891720 17 1 0 1.344498 -2.965226 8.605159 18 1 0 2.932067 -2.267041 8.901916 19 1 0 2.058585 0.007350 8.175385 20 1 0 0.479859 -0.679985 7.912802 21 8 0 2.273528 -2.317530 6.064576 22 1 0 -0.023070 0.333683 3.859635 23 8 0 -1.072906 0.742545 1.677115 24 1 0 -0.756715 0.639954 -0.783445 25 1 0 0.928453 1.177780 -0.602779 26 1 0 0.565743 -0.546328 -0.650668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515177 0.000000 3 C 2.596866 1.499774 0.000000 4 C 3.860373 2.484789 1.397561 0.000000 5 C 5.002343 3.761882 2.405872 1.381800 0.000000 6 C 5.231589 4.298180 2.799231 2.415247 1.390243 7 C 4.382841 3.810983 2.416829 2.778925 2.394291 8 C 2.992643 2.543544 1.397450 2.410690 2.768276 9 H 2.632783 2.778608 2.158936 3.397428 3.850002 10 H 5.008993 4.687568 3.397865 3.862031 3.376358 11 H 6.289170 5.379348 3.880585 3.392507 2.149499 12 O 6.217851 4.855195 3.660825 2.373513 1.395043 13 C 7.193967 5.864477 4.654568 3.431360 2.390313 14 C 8.429700 7.018073 5.922188 4.591758 3.681697 15 C 9.659707 8.290377 7.161358 5.892519 4.915398 16 H 10.518091 9.104329 8.035629 6.715104 5.799431 17 H 9.601834 8.263306 7.202366 5.988432 5.126051 18 H 9.974847 8.676635 7.428077 6.245066 5.103295 19 H 8.693187 7.288275 6.159743 4.839697 3.867282 20 H 8.296950 6.825521 5.919250 4.537585 3.927518 21 O 7.238873 6.038238 4.781712 3.776382 2.734372 22 H 4.172093 2.665083 2.148850 1.081878 2.143998 23 O 2.375846 1.215305 2.361666 2.780641 4.161774 24 H 1.087770 2.129893 3.491386 4.612656 5.859436 25 H 1.093883 2.154495 2.908775 4.212569 5.227161 26 H 1.092139 2.168861 2.866347 4.180611 5.177396 6 7 8 9 10 6 C 0.000000 7 C 1.389443 0.000000 8 C 2.413582 1.390218 0.000000 9 H 3.386627 2.138010 1.081827 0.000000 10 H 2.141570 1.083109 2.147088 2.459190 0.000000 11 H 1.081376 2.153068 3.396646 4.281414 2.475675 12 O 2.426491 3.681743 4.161267 5.242957 4.562229 13 C 3.055673 4.370846 5.025583 6.085704 5.111426 14 C 4.438901 5.792036 6.420715 7.495969 6.524210 15 C 5.455898 6.794120 7.542760 8.590985 7.400762 16 H 6.417523 7.776828 8.494217 9.556827 8.403888 17 H 5.687214 6.941329 7.610764 8.626555 7.558948 18 H 5.369569 6.696065 7.613167 8.632292 7.159827 19 H 4.545641 5.919772 6.608680 7.683933 6.613060 20 H 4.942647 6.223631 6.637340 7.709075 7.068743 21 O 3.018580 4.193951 4.943536 5.931754 4.801192 22 H 3.395369 3.860787 3.391084 4.293652 4.943893 23 O 5.001717 4.778065 3.631922 3.983203 5.736701 24 H 6.225132 5.447204 4.058642 3.712584 6.095102 25 H 5.291714 4.327730 3.001928 2.469514 4.828691 26 H 5.222286 4.243394 2.919392 2.368565 4.734351 11 12 13 14 15 11 H 0.000000 12 O 2.672463 0.000000 13 C 2.954318 1.371774 0.000000 14 C 4.230488 2.360268 1.510408 0.000000 15 C 5.057651 3.722448 2.534197 1.524280 0.000000 16 H 6.021529 4.512490 3.471571 2.159190 1.091433 17 H 5.378517 4.080981 2.790008 2.170145 1.090228 18 H 4.774065 4.029878 2.819872 2.172419 1.091088 19 H 4.256159 2.511048 2.119147 1.093213 2.182035 20 H 4.944788 2.620137 2.106143 1.095190 2.173862 21 O 2.822337 2.268852 1.198920 2.422007 2.860783 22 H 4.284831 2.592910 3.620369 4.518150 5.870482 23 O 6.058431 4.985293 5.993636 6.959361 8.266218 24 H 7.295619 6.984560 7.963341 9.124160 10.369496 25 H 6.306712 6.479768 7.549617 8.785393 10.062571 26 H 6.233963 6.461094 7.288075 8.620726 9.737910 16 17 18 19 20 16 H 0.000000 17 H 1.769774 0.000000 18 H 1.768192 1.759517 0.000000 19 H 2.520455 3.087205 2.542376 0.000000 20 H 2.501003 2.539544 3.083896 1.741768 0.000000 21 O 3.932673 2.781576 2.913198 3.147505 3.052007 22 H 6.579702 5.939111 6.396968 4.802653 4.208161 23 O 8.982563 8.221265 8.791767 7.250811 6.581677 24 H 11.184799 10.274157 10.764012 9.412053 8.882346 25 H 10.918117 10.105628 10.306333 8.927669 8.727408 26 H 10.658912 9.598326 9.990606 8.968520 8.564944 21 22 23 24 25 21 O 0.000000 22 H 4.143074 0.000000 23 O 6.309715 2.456159 0.000000 24 H 8.051365 4.710651 2.482913 0.000000 25 H 7.647225 4.640155 3.064765 1.778113 0.000000 26 H 7.151796 4.632921 3.124890 1.781513 1.762498 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 4.598056 -0.363911 0.389241 2 6 0 3.219608 -0.930118 0.115289 3 6 0 2.065122 0.014426 -0.040662 4 6 0 0.797586 -0.528633 -0.267849 5 6 0 -0.291721 0.306805 -0.425404 6 6 0 -0.153989 1.689008 -0.367800 7 6 0 1.104859 2.230178 -0.137603 8 6 0 2.209767 1.402710 0.027254 9 1 0 3.180019 1.846741 0.205574 10 1 0 1.222074 3.305723 -0.086724 11 1 0 -1.015790 2.329436 -0.496353 12 8 0 -1.517726 -0.285051 -0.729980 13 6 0 -2.585614 -0.098574 0.110619 14 6 0 -3.779491 -0.871992 -0.397137 15 6 0 -5.059221 -0.580248 0.377852 16 1 0 -5.880266 -1.186062 -0.009574 17 1 0 -4.936208 -0.803919 1.437775 18 1 0 -5.341383 0.470396 0.294160 19 1 0 -3.890429 -0.656632 -1.463171 20 1 0 -3.516441 -1.933540 -0.339162 21 8 0 -2.544213 0.575336 1.101345 22 1 0 0.678649 -1.602412 -0.325411 23 8 0 3.052505 -2.130078 0.019689 24 1 0 5.291157 -1.189107 0.537250 25 1 0 4.934923 0.240863 -0.457723 26 1 0 4.599399 0.278960 1.272124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6722702 0.3141789 0.2777243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7693621080 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= 1.30D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999953 0.009621 0.000277 -0.001230 Ang= 1.11 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) = -652.287805248 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.000117033 0.000821806 0.000027508 2 6 -0.000300465 -0.000565153 -0.000202697 3 6 0.000572047 0.000099367 -0.000256648 4 6 0.000145006 -0.000076485 0.001124545 5 6 -0.000056133 -0.000033636 -0.000629795 6 6 0.000480358 -0.000093874 -0.000889556 7 6 0.000166500 -0.000143323 0.000545586 8 6 -0.000410636 0.000040862 -0.000053709 9 1 -0.000096366 0.000150545 -0.000009618 10 1 -0.000034837 0.000020990 0.000014016 11 1 -0.000231204 -0.000083600 0.000298755 12 8 -0.000572675 0.000593091 0.000170751 13 6 0.000320070 -0.000189658 0.000682580 14 6 -0.000271760 -0.000218583 -0.000334813 15 6 0.000050564 0.000006144 0.000048032 16 1 -0.000012986 0.000001342 -0.000012197 17 1 -0.000008127 -0.000010643 0.000015821 18 1 -0.000037431 0.000000547 -0.000047162 19 1 0.000103231 0.000020320 0.000028553 20 1 0.000083215 0.000147225 0.000043207 21 8 0.000105783 -0.000016986 -0.000341684 22 1 -0.000109792 0.000010444 -0.000266496 23 8 0.000034901 -0.000014141 0.000025962 24 1 0.000009662 0.000021213 0.000030488 25 1 -0.000009405 -0.000247225 -0.000188451 26 1 -0.000036553 -0.000240587 0.000177022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124545 RMS 0.000298937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013333 RMS 0.000176309 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -6.40D-05 DEPred=-5.30D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.3623D+00 3.1673D-01 Trust test= 1.21D+00 RLast= 1.06D-01 DXMaxT set to 8.10D-01 ITU= 1 0 1 1 -1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00133 0.00305 0.00448 0.00627 0.00719 Eigenvalues --- 0.01712 0.02095 0.02127 0.02190 0.02206 Eigenvalues --- 0.02223 0.02238 0.02251 0.02261 0.02624 Eigenvalues --- 0.03542 0.03833 0.05057 0.05245 0.05569 Eigenvalues --- 0.05642 0.07167 0.07279 0.09697 0.13317 Eigenvalues --- 0.15821 0.15997 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16015 0.16036 0.16224 0.16546 Eigenvalues --- 0.21874 0.22015 0.22735 0.23328 0.24303 Eigenvalues --- 0.24790 0.25039 0.25162 0.25280 0.25531 Eigenvalues --- 0.27701 0.29999 0.30849 0.31773 0.32541 Eigenvalues --- 0.34323 0.34340 0.34451 0.34477 0.34652 Eigenvalues --- 0.34733 0.34754 0.35080 0.35640 0.35781 Eigenvalues --- 0.35855 0.36023 0.42499 0.42875 0.44987 Eigenvalues --- 0.46696 0.47204 0.47853 0.49753 0.51880 Eigenvalues --- 0.97511 1.05717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-4.40882290D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.67563 -0.69770 -1.07587 0.09794 Iteration 1 RMS(Cart)= 0.01900268 RMS(Int)= 0.00030550 Iteration 2 RMS(Cart)= 0.00036507 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86327 -0.00004 0.00004 -0.00026 -0.00022 2.86305 R2 2.05559 -0.00002 -0.00007 -0.00004 -0.00011 2.05548 R3 2.06714 -0.00013 -0.00078 -0.00014 -0.00092 2.06622 R4 2.06384 0.00015 0.00094 0.00013 0.00107 2.06491 R5 2.83416 0.00017 0.00037 0.00037 0.00073 2.83490 R6 2.29659 -0.00002 0.00011 -0.00011 -0.00001 2.29659 R7 2.64101 0.00030 0.00011 0.00081 0.00092 2.64192 R8 2.64080 -0.00031 -0.00062 -0.00036 -0.00098 2.63982 R9 2.61122 -0.00049 -0.00040 -0.00065 -0.00105 2.61017 R10 2.04445 0.00000 0.00007 -0.00002 0.00005 2.04450 R11 2.62718 0.00025 0.00286 -0.00165 0.00121 2.62839 R12 2.63625 0.00031 -0.00124 0.00141 0.00017 2.63642 R13 2.62567 -0.00041 -0.00044 -0.00101 -0.00144 2.62422 R14 2.04350 0.00003 -0.00103 0.00095 -0.00008 2.04343 R15 2.62713 0.00030 0.00013 0.00083 0.00096 2.62810 R16 2.04678 -0.00004 -0.00013 -0.00002 -0.00015 2.04663 R17 2.04436 -0.00001 -0.00000 -0.00002 -0.00002 2.04433 R18 2.59228 0.00030 0.00188 -0.00108 0.00080 2.59308 R19 2.85426 -0.00023 -0.00107 0.00016 -0.00091 2.85335 R20 2.26563 0.00016 0.00087 -0.00065 0.00021 2.26584 R21 2.88047 0.00000 0.00024 -0.00035 -0.00012 2.88036 R22 2.06587 0.00007 0.00031 0.00027 0.00059 2.06646 R23 2.06961 -0.00005 -0.00037 -0.00003 -0.00040 2.06921 R24 2.06251 -0.00001 -0.00001 -0.00003 -0.00003 2.06248 R25 2.06023 0.00001 0.00004 0.00004 0.00008 2.06031 R26 2.06186 -0.00004 -0.00018 -0.00005 -0.00024 2.06162 A1 1.89736 -0.00002 -0.00048 0.00034 -0.00018 1.89719 A2 1.92493 0.00047 0.00628 0.00097 0.00725 1.93217 A3 1.94684 -0.00047 -0.00598 -0.00143 -0.00742 1.93942 A4 1.90556 -0.00006 0.00242 -0.00011 0.00228 1.90784 A5 1.91322 0.00011 -0.00156 0.00032 -0.00128 1.91194 A6 1.87560 -0.00002 -0.00049 -0.00006 -0.00054 1.87506 A7 2.07575 0.00003 -0.00032 0.00009 -0.00023 2.07552 A8 2.10399 0.00003 0.00014 0.00028 0.00042 2.10441 A9 2.10345 -0.00006 0.00020 -0.00038 -0.00018 2.10326 A10 2.06047 -0.00006 -0.00048 0.00007 -0.00041 2.06006 A11 2.14234 -0.00006 -0.00122 0.00072 -0.00051 2.14183 A12 2.08037 0.00012 0.00172 -0.00079 0.00092 2.08129 A13 2.09276 -0.00021 0.00004 -0.00127 -0.00124 2.09152 A14 2.08751 -0.00019 -0.00266 0.00028 -0.00239 2.08512 A15 2.10290 0.00040 0.00268 0.00097 0.00364 2.10654 A16 2.11564 0.00016 -0.00190 0.00252 0.00062 2.11625 A17 2.05013 -0.00014 -0.00668 0.00453 -0.00216 2.04797 A18 2.11521 -0.00001 0.00867 -0.00698 0.00169 2.11690 A19 2.07585 0.00006 0.00135 -0.00111 0.00024 2.07609 A20 2.10010 -0.00040 -0.00222 -0.00112 -0.00334 2.09676 A21 2.10723 0.00034 0.00086 0.00223 0.00309 2.11031 A22 2.10353 -0.00013 -0.00022 -0.00021 -0.00043 2.10310 A23 2.08587 0.00007 -0.00050 0.00048 -0.00002 2.08585 A24 2.09378 0.00006 0.00072 -0.00028 0.00045 2.09423 A25 2.09818 0.00001 -0.00096 0.00088 -0.00008 2.09810 A26 2.10435 -0.00014 -0.00158 0.00035 -0.00123 2.10312 A27 2.08065 0.00013 0.00254 -0.00122 0.00131 2.08196 A28 2.08597 -0.00101 0.01591 -0.01784 -0.00194 2.08403 A29 1.91742 0.00015 -0.00163 0.00212 0.00048 1.91790 A30 2.16024 -0.00043 0.00416 -0.00654 -0.00238 2.15786 A31 2.20547 0.00028 -0.00254 0.00444 0.00190 2.20737 A32 1.97653 -0.00001 0.00011 0.00016 0.00026 1.97679 A33 1.88300 -0.00004 -0.00216 0.00046 -0.00170 1.88129 A34 1.86365 0.00006 0.00139 0.00109 0.00247 1.86612 A35 1.95291 -0.00000 -0.00120 -0.00034 -0.00155 1.95137 A36 1.93934 0.00002 0.00174 -0.00017 0.00157 1.94090 A37 1.84101 -0.00003 0.00016 -0.00121 -0.00105 1.83997 A38 1.92288 -0.00001 0.00030 -0.00040 -0.00010 1.92278 A39 1.93939 0.00002 -0.00007 0.00028 0.00021 1.93960 A40 1.94166 -0.00004 -0.00023 -0.00017 -0.00040 1.94126 A41 1.89242 -0.00001 -0.00026 0.00007 -0.00019 1.89223 A42 1.88885 0.00003 0.00026 0.00038 0.00064 1.88949 A43 1.87686 -0.00000 0.00001 -0.00016 -0.00015 1.87671 D1 3.07688 -0.00001 0.03329 0.00486 0.03815 3.11503 D2 -0.06827 -0.00008 0.03677 0.00278 0.03955 -0.02872 D3 -1.11762 0.00018 0.03969 0.00552 0.04523 -1.07239 D4 2.02041 0.00012 0.04317 0.00343 0.04663 2.06704 D5 0.96524 0.00017 0.03938 0.00515 0.04451 1.00975 D6 -2.17992 0.00010 0.04286 0.00307 0.04591 -2.13401 D7 -3.12095 0.00002 -0.00992 0.01015 0.00022 -3.12073 D8 0.02482 -0.00001 -0.01421 0.01026 -0.00395 0.02087 D9 0.02420 0.00009 -0.01340 0.01223 -0.00117 0.02302 D10 -3.11321 0.00005 -0.01769 0.01234 -0.00534 -3.11856 D11 -3.13465 -0.00005 -0.00487 0.00059 -0.00428 -3.13893 D12 -0.00002 -0.00001 0.00089 -0.00399 -0.00311 -0.00313 D13 0.00291 -0.00002 -0.00075 0.00049 -0.00026 0.00265 D14 3.13754 0.00002 0.00501 -0.00409 0.00091 3.13845 D15 3.13079 0.00008 0.00605 0.00105 0.00709 3.13789 D16 -0.00795 0.00009 0.00857 -0.00176 0.00681 -0.00114 D17 -0.00657 0.00005 0.00172 0.00116 0.00288 -0.00369 D18 3.13787 0.00005 0.00425 -0.00165 0.00260 3.14047 D19 0.00446 -0.00004 -0.00092 -0.00214 -0.00305 0.00141 D20 3.07551 0.00005 0.00083 -0.00142 -0.00061 3.07490 D21 -3.13011 -0.00007 -0.00670 0.00249 -0.00421 -3.13432 D22 -0.05906 0.00002 -0.00495 0.00320 -0.00176 -0.06082 D23 -0.00808 0.00006 0.00158 0.00210 0.00369 -0.00439 D24 3.13802 0.00009 0.00587 0.00037 0.00624 -3.13893 D25 -3.07650 -0.00003 0.00043 0.00088 0.00130 -3.07520 D26 0.06960 0.00001 0.00472 -0.00086 0.00385 0.07345 D27 2.11352 0.00008 0.03332 0.00568 0.03900 2.15252 D28 -1.09860 0.00017 0.03460 0.00680 0.04140 -1.05720 D29 0.00434 -0.00002 -0.00059 -0.00043 -0.00102 0.00332 D30 -3.13707 -0.00002 -0.00009 -0.00105 -0.00114 -3.13822 D31 3.14141 -0.00006 -0.00489 0.00130 -0.00360 3.13780 D32 -0.00000 -0.00006 -0.00440 0.00068 -0.00373 -0.00373 D33 0.00294 -0.00003 -0.00106 -0.00119 -0.00225 0.00069 D34 -3.14146 -0.00004 -0.00356 0.00158 -0.00198 3.13975 D35 -3.13884 -0.00003 -0.00156 -0.00056 -0.00212 -3.14096 D36 -0.00005 -0.00003 -0.00405 0.00221 -0.00185 -0.00190 D37 -3.10546 0.00006 -0.00444 0.00320 -0.00125 -3.10671 D38 0.02578 -0.00003 -0.00661 0.00534 -0.00127 0.02451 D39 -3.01330 -0.00009 -0.01915 -0.01063 -0.02978 -3.04308 D40 -0.84196 -0.00013 -0.02224 -0.01062 -0.03285 -0.87481 D41 1.12979 -0.00015 -0.02239 -0.01127 -0.03367 1.09612 D42 0.13898 0.00000 -0.01697 -0.01275 -0.02972 0.10926 D43 2.31032 -0.00004 -0.02005 -0.01274 -0.03279 2.27753 D44 -2.00112 -0.00006 -0.02020 -0.01340 -0.03360 -2.03473 D45 -3.11147 -0.00005 -0.00404 -0.00272 -0.00677 -3.11824 D46 -1.01371 -0.00006 -0.00422 -0.00271 -0.00694 -1.02064 D47 1.07695 -0.00007 -0.00442 -0.00283 -0.00725 1.06970 D48 1.03889 0.00001 -0.00035 -0.00319 -0.00354 1.03535 D49 3.13665 0.00001 -0.00053 -0.00318 -0.00371 3.13294 D50 -1.05588 -0.00000 -0.00072 -0.00330 -0.00402 -1.05990 D51 -1.01395 0.00003 -0.00092 -0.00133 -0.00225 -1.01621 D52 1.08381 0.00003 -0.00110 -0.00132 -0.00242 1.08139 D53 -3.10872 0.00002 -0.00129 -0.00144 -0.00273 -3.11146 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.105506 0.001800 NO RMS Displacement 0.018997 0.001200 NO Predicted change in Energy=-1.199495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200926 0.425459 -0.311490 2 6 0 0.000014 0.441778 1.190104 3 6 0 1.154095 0.086646 2.080309 4 6 0 0.941216 0.082901 3.462047 5 6 0 1.978839 -0.235494 4.316331 6 6 0 3.242367 -0.553745 3.829743 7 6 0 3.453773 -0.553791 2.457250 8 6 0 2.419126 -0.236653 1.583721 9 1 0 2.606028 -0.241064 0.518182 10 1 0 4.433287 -0.803321 2.068360 11 1 0 4.041099 -0.802665 4.514836 12 8 0 1.731916 -0.143886 5.686379 13 6 0 1.928066 -1.244947 6.481436 14 6 0 1.551913 -0.922204 7.907699 15 6 0 1.868516 -2.049463 8.883554 16 1 0 1.555734 -1.773094 9.892007 17 1 0 1.353482 -2.968517 8.602900 18 1 0 2.937727 -2.265227 8.904358 19 1 0 2.056335 0.007865 8.183974 20 1 0 0.482866 -0.685317 7.909540 21 8 0 2.329360 -2.297615 6.070908 22 1 0 -0.036364 0.335591 3.850636 23 8 0 -1.077618 0.739824 1.666380 24 1 0 -0.741006 0.680082 -0.792166 25 1 0 0.965070 1.149456 -0.607167 26 1 0 0.531898 -0.558053 -0.653785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515063 0.000000 3 C 2.596926 1.500163 0.000000 4 C 3.860693 2.485232 1.398045 0.000000 5 C 5.001455 3.761348 2.404947 1.381245 0.000000 6 C 5.230584 4.297862 2.798482 2.415743 1.390883 7 C 4.382449 3.811203 2.416767 2.779916 2.394353 8 C 2.991759 2.543090 1.396934 2.411315 2.767853 9 H 2.630042 2.776520 2.157717 3.397483 3.849589 10 H 5.008639 4.687806 3.397836 3.862941 3.376406 11 H 6.288771 5.378927 3.879766 3.391440 2.148024 12 O 6.216310 4.853759 3.659339 2.371559 1.395132 13 C 7.205353 5.878829 4.662842 3.442930 2.389405 14 C 8.437798 7.028153 5.927438 4.598588 3.681272 15 C 9.667209 8.299805 7.166415 5.899119 4.915505 16 H 10.525230 9.113124 8.040060 6.720620 5.799258 17 H 9.608007 8.271127 7.205413 5.992453 5.122027 18 H 9.983072 8.687218 7.435072 6.254480 5.107767 19 H 8.705735 7.302804 6.170491 4.852393 3.876066 20 H 8.300520 6.830396 5.918311 4.536567 3.918090 21 O 7.258124 6.062374 4.794875 3.794728 2.730156 22 H 4.169853 2.662899 2.147842 1.081905 2.145706 23 O 2.376019 1.215302 2.361889 2.780586 4.161179 24 H 1.087713 2.129623 3.492090 4.613548 5.859401 25 H 1.093396 2.159242 2.896174 4.206734 5.214082 26 H 1.092705 2.163906 2.877158 4.185503 5.186496 6 7 8 9 10 6 C 0.000000 7 C 1.388680 0.000000 8 C 2.413067 1.390728 0.000000 9 H 3.386611 2.139265 1.081815 0.000000 10 H 2.140806 1.083028 2.147752 2.461313 0.000000 11 H 1.081335 2.154194 3.397441 4.283464 2.477712 12 O 2.428280 3.682403 4.160849 5.242497 4.563148 13 C 3.039181 4.358848 5.024482 6.085049 5.093762 14 C 4.429800 5.784479 6.419871 7.495337 6.512629 15 C 5.446618 6.785828 7.541686 8.590325 7.387678 16 H 6.409570 7.769483 8.493157 9.556088 8.392271 17 H 5.672921 6.929007 7.607073 8.623835 7.541451 18 H 5.364112 6.690331 7.614184 8.633378 7.148758 19 H 4.547681 5.921457 6.614737 7.689505 6.611252 20 H 4.927159 6.210560 6.630715 7.703074 7.052598 21 O 2.982865 4.166984 4.938671 5.927792 4.762333 22 H 3.397269 3.861811 3.390545 4.291855 4.944837 23 O 5.001573 4.778328 3.631467 3.981174 5.736982 24 H 6.225082 5.447689 4.058531 3.710548 6.095606 25 H 5.270024 4.299458 2.972468 2.427488 4.795865 26 H 5.239150 4.268010 2.944717 2.403332 4.763515 11 12 13 14 15 11 H 0.000000 12 O 2.671859 0.000000 13 C 2.920281 1.372198 0.000000 14 C 4.209734 2.360603 1.509928 0.000000 15 C 5.035904 3.724489 2.533962 1.524219 0.000000 16 H 6.002728 4.513609 3.471248 2.159052 1.091416 17 H 5.350371 4.077726 2.793107 2.170272 1.090269 18 H 4.756514 4.038498 2.816192 2.171985 1.090962 19 H 4.249567 2.523144 2.117693 1.093524 2.181121 20 H 4.919229 2.606860 2.107432 1.094980 2.174770 21 O 2.754322 2.267896 1.199032 2.422804 2.860932 22 H 4.285149 2.593581 3.643926 4.534803 5.886197 23 O 6.057577 4.983454 6.013170 6.973582 8.279337 24 H 7.295981 6.983252 7.983419 9.138515 10.386510 25 H 6.285511 6.470665 7.543794 8.782888 10.055998 26 H 6.252118 6.466008 7.302910 8.629720 9.745342 16 17 18 19 20 16 H 0.000000 17 H 1.769672 0.000000 18 H 1.768488 1.759354 0.000000 19 H 2.517895 3.086803 2.542194 0.000000 20 H 2.502894 2.540025 3.084173 1.741155 0.000000 21 O 3.933753 2.795251 2.898206 3.139239 3.064247 22 H 6.593898 5.952548 6.414794 4.823340 4.217411 23 O 8.995012 8.232700 8.805774 7.268869 6.591144 24 H 11.200207 10.294000 10.781026 9.425926 8.892798 25 H 10.914341 10.096232 10.296628 8.931867 8.725435 26 H 10.664816 9.600602 10.003028 8.986109 8.564411 21 22 23 24 25 21 O 0.000000 22 H 4.178521 0.000000 23 O 6.342980 2.453281 0.000000 24 H 8.086756 4.708588 2.482201 0.000000 25 H 7.638081 4.640825 3.083730 1.779111 0.000000 26 H 7.174848 4.627238 3.107763 1.781127 1.762215 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 4.604127 -0.347025 0.385113 2 6 0 3.228469 -0.923180 0.118608 3 6 0 2.068276 0.014043 -0.042806 4 6 0 0.803001 -0.538428 -0.262774 5 6 0 -0.290835 0.290261 -0.419726 6 6 0 -0.161514 1.674044 -0.365191 7 6 0 1.094321 2.223592 -0.143140 8 6 0 2.205436 1.402892 0.018104 9 1 0 3.174803 1.851944 0.188410 10 1 0 1.204874 3.299923 -0.095838 11 1 0 -1.030500 2.305760 -0.488007 12 8 0 -1.513473 -0.312025 -0.717723 13 6 0 -2.591121 -0.090874 0.102457 14 6 0 -3.781179 -0.879497 -0.389192 15 6 0 -5.060144 -0.585325 0.386021 16 1 0 -5.879827 -1.197508 0.005837 17 1 0 -4.934235 -0.799149 1.447677 18 1 0 -5.345560 0.463587 0.293711 19 1 0 -3.897992 -0.676947 -1.457426 20 1 0 -3.511677 -1.938626 -0.321404 21 8 0 -2.556805 0.620788 1.066842 22 1 0 0.693180 -1.613548 -0.313513 23 8 0 3.067213 -2.124802 0.034584 24 1 0 5.309436 -1.167076 0.499902 25 1 0 4.923192 0.291011 -0.443513 26 1 0 4.605797 0.265936 1.289702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6832870 0.3136866 0.2771413 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.8628570909 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= 1.31D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 0.004301 0.000068 -0.000771 Ang= 0.50 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) = -652.287845557 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 0.000042219 0.000231229 0.000011444 2 6 0.000077595 0.000085875 0.000043323 3 6 0.000103907 -0.000034529 -0.000195454 4 6 0.000059845 0.000004128 0.000285851 5 6 0.000100039 0.000125648 -0.000331562 6 6 0.000160000 0.000045443 -0.000147584 7 6 0.000053310 -0.000017172 0.000085363 8 6 -0.000173440 -0.000016160 -0.000011823 9 1 0.000032050 -0.000013905 0.000007087 10 1 -0.000000146 0.000009154 -0.000046940 11 1 -0.000030710 0.000054038 -0.000116699 12 8 -0.000483638 0.000200835 0.000243830 13 6 0.000046586 -0.000027405 -0.000008181 14 6 -0.000136782 -0.000136130 -0.000112994 15 6 0.000051841 0.000018612 -0.000006439 16 1 -0.000003864 -0.000008310 -0.000007103 17 1 -0.000015371 -0.000025045 0.000015031 18 1 -0.000011640 -0.000018985 -0.000004405 19 1 0.000100773 0.000006594 -0.000028452 20 1 0.000061692 0.000079171 -0.000025872 21 8 0.000031703 -0.000272235 0.000376559 22 1 0.000038751 -0.000002334 0.000016144 23 8 -0.000034578 -0.000097783 -0.000018688 24 1 -0.000005531 -0.000026781 -0.000019488 25 1 -0.000015753 -0.000087053 -0.000021265 26 1 -0.000048857 -0.000076897 0.000018319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483638 RMS 0.000119527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742451 RMS 0.000138894 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -4.03D-05 DEPred=-1.20D-05 R= 3.36D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.3623D+00 4.3992D-01 Trust test= 3.36D+00 RLast= 1.47D-01 DXMaxT set to 8.10D-01 ITU= 1 1 0 1 1 -1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00136 0.00221 0.00448 0.00610 0.00682 Eigenvalues --- 0.01711 0.02084 0.02128 0.02188 0.02215 Eigenvalues --- 0.02224 0.02238 0.02251 0.02291 0.02611 Eigenvalues --- 0.03569 0.03807 0.05040 0.05241 0.05571 Eigenvalues --- 0.05642 0.07097 0.07208 0.09701 0.13314 Eigenvalues --- 0.15279 0.15976 0.16001 0.16003 0.16004 Eigenvalues --- 0.16007 0.16013 0.16022 0.16105 0.16567 Eigenvalues --- 0.21910 0.22111 0.22591 0.23739 0.24365 Eigenvalues --- 0.24931 0.25061 0.25169 0.25296 0.26423 Eigenvalues --- 0.28578 0.30003 0.30850 0.31936 0.32496 Eigenvalues --- 0.34284 0.34328 0.34425 0.34472 0.34652 Eigenvalues --- 0.34734 0.34754 0.35080 0.35644 0.35781 Eigenvalues --- 0.35874 0.36031 0.42481 0.42874 0.44842 Eigenvalues --- 0.46710 0.47236 0.47913 0.49791 0.52513 Eigenvalues --- 0.97511 1.05768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-2.71528953D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39537 -0.01606 -0.09556 -0.57774 0.29399 Iteration 1 RMS(Cart)= 0.03423935 RMS(Int)= 0.00059058 Iteration 2 RMS(Cart)= 0.00076142 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00001 -0.00012 0.00009 -0.00003 2.86303 R2 2.05548 0.00001 -0.00007 0.00005 -0.00002 2.05546 R3 2.06622 -0.00006 -0.00068 0.00002 -0.00066 2.06556 R4 2.06491 0.00005 0.00081 -0.00012 0.00069 2.06561 R5 2.83490 -0.00001 0.00060 -0.00025 0.00035 2.83524 R6 2.29659 -0.00000 -0.00002 -0.00003 -0.00005 2.29654 R7 2.64192 0.00015 0.00040 0.00018 0.00058 2.64250 R8 2.63982 -0.00012 -0.00058 0.00009 -0.00049 2.63933 R9 2.61017 -0.00017 -0.00068 0.00003 -0.00064 2.60953 R10 2.04450 -0.00003 0.00002 -0.00015 -0.00012 2.04438 R11 2.62839 0.00022 0.00111 -0.00049 0.00062 2.62901 R12 2.63642 0.00049 0.00010 0.00043 0.00053 2.63695 R13 2.62422 0.00000 -0.00070 0.00027 -0.00043 2.62380 R14 2.04343 -0.00011 -0.00016 0.00012 -0.00004 2.04338 R15 2.62810 0.00003 0.00043 -0.00013 0.00030 2.62839 R16 2.04663 0.00001 -0.00012 0.00012 0.00001 2.04663 R17 2.04433 -0.00000 -0.00001 -0.00003 -0.00004 2.04430 R18 2.59308 0.00044 0.00124 -0.00030 0.00094 2.59402 R19 2.85335 -0.00019 -0.00083 -0.00012 -0.00095 2.85240 R20 2.26584 0.00012 0.00025 -0.00015 0.00010 2.26594 R21 2.88036 0.00003 0.00001 0.00001 0.00003 2.88038 R22 2.06646 0.00004 0.00046 0.00004 0.00050 2.06696 R23 2.06921 -0.00004 -0.00038 -0.00006 -0.00044 2.06877 R24 2.06248 -0.00001 -0.00001 -0.00001 -0.00002 2.06246 R25 2.06031 0.00002 0.00008 0.00007 0.00015 2.06046 R26 2.06162 -0.00001 -0.00021 0.00004 -0.00017 2.06145 A1 1.89719 0.00002 -0.00022 0.00031 0.00006 1.89725 A2 1.93217 0.00009 0.00547 -0.00101 0.00445 1.93663 A3 1.93942 -0.00010 -0.00549 0.00096 -0.00453 1.93489 A4 1.90784 -0.00000 0.00174 -0.00002 0.00169 1.90953 A5 1.91194 -0.00002 -0.00100 -0.00046 -0.00149 1.91045 A6 1.87506 0.00000 -0.00038 0.00020 -0.00016 1.87490 A7 2.07552 0.00004 -0.00019 0.00024 0.00005 2.07557 A8 2.10441 -0.00004 0.00029 -0.00026 0.00003 2.10444 A9 2.10326 0.00000 -0.00009 0.00001 -0.00008 2.10318 A10 2.06006 -0.00003 -0.00043 0.00017 -0.00027 2.05980 A11 2.14183 0.00002 -0.00069 0.00049 -0.00020 2.14163 A12 2.08129 0.00000 0.00112 -0.00065 0.00047 2.08176 A13 2.09152 0.00007 -0.00088 0.00056 -0.00032 2.09119 A14 2.08512 -0.00001 -0.00230 0.00130 -0.00100 2.08411 A15 2.10654 -0.00007 0.00320 -0.00187 0.00133 2.10787 A16 2.11625 -0.00009 -0.00015 -0.00006 -0.00021 2.11604 A17 2.04797 -0.00037 0.00077 0.00010 0.00087 2.04884 A18 2.11690 0.00046 -0.00049 -0.00012 -0.00060 2.11629 A19 2.07609 0.00001 0.00081 -0.00027 0.00053 2.07663 A20 2.09676 0.00006 -0.00318 0.00174 -0.00144 2.09531 A21 2.11031 -0.00007 0.00237 -0.00146 0.00090 2.11122 A22 2.10310 0.00001 -0.00067 0.00029 -0.00039 2.10271 A23 2.08585 0.00004 0.00018 0.00023 0.00041 2.08626 A24 2.09423 -0.00005 0.00049 -0.00052 -0.00002 2.09421 A25 2.09810 -0.00001 -0.00021 0.00013 -0.00008 2.09802 A26 2.10312 0.00004 -0.00116 0.00094 -0.00022 2.10289 A27 2.08196 -0.00003 0.00137 -0.00107 0.00030 2.08227 A28 2.08403 0.00074 0.00152 -0.00125 0.00027 2.08430 A29 1.91790 -0.00030 -0.00003 -0.00085 -0.00088 1.91702 A30 2.15786 0.00066 -0.00035 0.00166 0.00131 2.15917 A31 2.20737 -0.00036 0.00039 -0.00080 -0.00041 2.20696 A32 1.97679 -0.00000 0.00010 -0.00014 -0.00005 1.97674 A33 1.88129 -0.00006 -0.00183 -0.00045 -0.00228 1.87901 A34 1.86612 0.00001 0.00202 -0.00009 0.00192 1.86804 A35 1.95137 0.00002 -0.00141 0.00032 -0.00109 1.95028 A36 1.94090 0.00004 0.00162 0.00022 0.00184 1.94275 A37 1.83997 -0.00000 -0.00047 0.00012 -0.00034 1.83962 A38 1.92278 -0.00000 0.00006 -0.00014 -0.00008 1.92270 A39 1.93960 0.00002 0.00011 0.00014 0.00025 1.93985 A40 1.94126 0.00002 -0.00031 0.00030 -0.00001 1.94125 A41 1.89223 -0.00002 -0.00024 -0.00013 -0.00037 1.89186 A42 1.88949 -0.00000 0.00050 -0.00007 0.00043 1.88992 A43 1.87671 -0.00002 -0.00011 -0.00011 -0.00022 1.87649 D1 3.11503 -0.00004 0.02736 -0.00282 0.02454 3.13958 D2 -0.02872 0.00000 0.02921 -0.00155 0.02766 -0.00106 D3 -1.07239 0.00003 0.03264 -0.00326 0.02940 -1.04299 D4 2.06704 0.00007 0.03449 -0.00199 0.03252 2.09956 D5 1.00975 0.00003 0.03223 -0.00305 0.02915 1.03890 D6 -2.13401 0.00008 0.03407 -0.00178 0.03227 -2.10174 D7 -3.12073 0.00002 0.00027 -0.00197 -0.00170 -3.12244 D8 0.02087 0.00002 -0.00264 -0.00080 -0.00344 0.01744 D9 0.02302 -0.00003 -0.00157 -0.00324 -0.00482 0.01820 D10 -3.11856 -0.00003 -0.00448 -0.00207 -0.00655 -3.12511 D11 -3.13893 -0.00000 -0.00368 0.00236 -0.00132 -3.14025 D12 -0.00313 0.00001 -0.00081 0.00041 -0.00041 -0.00353 D13 0.00265 -0.00000 -0.00089 0.00123 0.00035 0.00300 D14 3.13845 0.00001 0.00199 -0.00071 0.00126 3.13972 D15 3.13789 -0.00003 0.00486 -0.00328 0.00158 3.13946 D16 -0.00114 -0.00000 0.00575 -0.00334 0.00241 0.00127 D17 -0.00369 -0.00003 0.00193 -0.00210 -0.00018 -0.00387 D18 3.14047 -0.00000 0.00282 -0.00216 0.00066 3.14112 D19 0.00141 0.00004 -0.00126 0.00106 -0.00019 0.00121 D20 3.07490 0.00003 0.00099 -0.00029 0.00069 3.07559 D21 -3.13432 0.00002 -0.00413 0.00302 -0.00112 -3.13544 D22 -0.06082 0.00002 -0.00188 0.00167 -0.00023 -0.06106 D23 -0.00439 -0.00004 0.00232 -0.00246 -0.00014 -0.00453 D24 -3.13893 -0.00004 0.00424 -0.00358 0.00065 -3.13829 D25 -3.07520 -0.00001 -0.00004 -0.00106 -0.00111 -3.07631 D26 0.07345 -0.00000 0.00188 -0.00219 -0.00033 0.07312 D27 2.15252 -0.00011 -0.03202 0.00131 -0.03072 2.12180 D28 -1.05720 -0.00014 -0.02978 -0.00004 -0.02982 -1.08702 D29 0.00332 0.00001 -0.00125 0.00156 0.00031 0.00363 D30 -3.13822 0.00001 -0.00099 0.00094 -0.00004 -3.13825 D31 3.13780 0.00001 -0.00319 0.00271 -0.00049 3.13731 D32 -0.00373 0.00001 -0.00292 0.00209 -0.00084 -0.00457 D33 0.00069 0.00002 -0.00086 0.00071 -0.00015 0.00054 D34 3.13975 -0.00000 -0.00174 0.00076 -0.00098 3.13877 D35 -3.14096 0.00003 -0.00113 0.00133 0.00019 -3.14076 D36 -0.00190 0.00000 -0.00201 0.00138 -0.00063 -0.00253 D37 -3.10671 -0.00010 -0.00196 -0.00376 -0.00573 -3.11243 D38 0.02451 -0.00012 -0.00163 -0.00270 -0.00432 0.02019 D39 -3.04308 -0.00004 -0.02558 -0.00326 -0.02884 -3.07192 D40 -0.87481 -0.00006 -0.02868 -0.00328 -0.03196 -0.90676 D41 1.09612 -0.00009 -0.02911 -0.00339 -0.03250 1.06362 D42 0.10926 -0.00003 -0.02593 -0.00438 -0.03031 0.07895 D43 2.27753 -0.00005 -0.02903 -0.00440 -0.03342 2.24411 D44 -2.03473 -0.00007 -0.02946 -0.00451 -0.03397 -2.06870 D45 -3.11824 -0.00003 -0.00596 -0.00040 -0.00636 -3.12460 D46 -1.02064 -0.00004 -0.00615 -0.00056 -0.00672 -1.02736 D47 1.06970 -0.00004 -0.00642 -0.00041 -0.00684 1.06286 D48 1.03535 0.00003 -0.00255 0.00005 -0.00250 1.03285 D49 3.13294 0.00002 -0.00274 -0.00011 -0.00286 3.13009 D50 -1.05990 0.00002 -0.00301 0.00004 -0.00298 -1.06288 D51 -1.01621 0.00000 -0.00211 -0.00045 -0.00256 -1.01877 D52 1.08139 -0.00001 -0.00230 -0.00062 -0.00292 1.07847 D53 -3.11146 -0.00001 -0.00257 -0.00047 -0.00304 -3.11450 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.156395 0.001800 NO RMS Displacement 0.034319 0.001200 NO Predicted change in Energy=-1.305605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191218 0.407487 -0.304593 2 6 0 -0.004642 0.422021 1.197671 3 6 0 1.157769 0.084627 2.084241 4 6 0 0.949872 0.080977 3.467048 5 6 0 1.994445 -0.222790 4.317631 6 6 0 3.260073 -0.526487 3.826280 7 6 0 3.466404 -0.527013 2.453242 8 6 0 2.424367 -0.224184 1.583175 9 1 0 2.606918 -0.227612 0.516898 10 1 0 4.447358 -0.765211 2.060880 11 1 0 4.063512 -0.764562 4.509685 12 8 0 1.752593 -0.132793 5.688976 13 6 0 1.931625 -1.240696 6.479410 14 6 0 1.572168 -0.913832 7.908507 15 6 0 1.834648 -2.064229 8.873377 16 1 0 1.541945 -1.780347 9.885751 17 1 0 1.270721 -2.952902 8.588582 18 1 0 2.891084 -2.335860 8.886022 19 1 0 2.124475 -0.013271 8.191908 20 1 0 0.517068 -0.621949 7.915019 21 8 0 2.309405 -2.300329 6.064359 22 1 0 -0.029903 0.321563 3.857609 23 8 0 -1.085695 0.701351 1.677459 24 1 0 -0.749751 0.672288 -0.781615 25 1 0 0.963872 1.119848 -0.605086 26 1 0 0.507116 -0.581549 -0.646392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515048 0.000000 3 C 2.597111 1.500347 0.000000 4 C 3.861015 2.485454 1.398352 0.000000 5 C 5.001383 3.761154 2.404696 1.380905 0.000000 6 C 5.230133 4.297396 2.797828 2.415592 1.391212 7 C 4.382441 3.811205 2.416622 2.780357 2.394820 8 C 2.991593 2.542888 1.396675 2.411687 2.768048 9 H 2.629411 2.775918 2.157334 3.397706 3.849769 10 H 5.008533 4.687745 3.397670 3.863385 3.376970 11 H 6.288532 5.378410 3.879078 3.390690 2.147426 12 O 6.217127 4.854638 3.659945 2.372135 1.395413 13 C 7.195014 5.866049 4.655411 3.432927 2.390265 14 C 8.432551 7.021834 5.923742 4.593850 3.681066 15 C 9.646004 8.275319 7.153190 5.883293 4.916427 16 H 10.509719 9.095333 8.030521 6.709309 5.799543 17 H 9.567973 8.224489 7.179540 5.961332 5.120381 18 H 9.964068 8.666135 7.424781 6.242972 5.112654 19 H 8.723821 7.324067 6.184472 4.869587 3.882116 20 H 8.290232 6.817978 5.908275 4.523922 3.909369 21 O 7.237578 6.037438 4.780756 3.776900 2.732476 22 H 4.168958 2.661954 2.147449 1.081841 2.146142 23 O 2.376004 1.215277 2.361981 2.780473 4.160746 24 H 1.087700 2.129646 3.492435 4.614055 5.859529 25 H 1.093045 2.162155 2.888210 4.202585 5.205565 26 H 1.093073 2.160930 2.885047 4.189912 5.194457 6 7 8 9 10 6 C 0.000000 7 C 1.388454 0.000000 8 C 2.412739 1.390886 0.000000 9 H 3.386435 2.139576 1.081796 0.000000 10 H 2.140857 1.083031 2.147884 2.461729 0.000000 11 H 1.081313 2.154513 3.397538 4.283962 2.478706 12 O 2.428400 3.682734 4.161398 5.243019 4.563418 13 C 3.051880 4.367485 5.024860 6.085549 5.106702 14 C 4.434370 5.787717 6.419633 7.495164 6.517940 15 C 5.465316 6.800280 7.541922 8.590711 7.411061 16 H 6.421940 7.779240 8.493119 9.556179 8.408360 17 H 5.703028 6.953298 7.606085 8.623497 7.582077 18 H 5.386184 6.706980 7.616337 8.635259 7.174363 19 H 4.540009 5.915825 6.618895 7.693144 6.599295 20 H 4.924528 6.207947 6.624821 7.697738 7.052563 21 O 3.009864 4.186104 4.940102 5.929502 4.791166 22 H 3.397662 3.862187 3.390329 4.291243 4.945217 23 O 5.001072 4.778318 3.631259 3.980611 5.736941 24 H 6.224824 5.447805 4.058437 3.709876 6.095582 25 H 5.255470 4.281143 2.954311 2.402935 4.774463 26 H 5.252294 4.285801 2.962183 2.426455 4.784199 11 12 13 14 15 11 H 0.000000 12 O 2.670245 0.000000 13 C 2.941337 1.372694 0.000000 14 C 4.216760 2.359850 1.509426 0.000000 15 C 5.069397 3.725264 2.533513 1.524232 0.000000 16 H 6.024301 4.513505 3.470768 2.158994 1.091404 17 H 5.406100 4.073442 2.795898 2.170524 1.090349 18 H 4.795404 4.046082 2.812780 2.171921 1.090872 19 H 4.228838 2.533229 2.115753 1.093787 2.180558 20 H 4.918730 2.592501 2.108267 1.094748 2.175923 21 O 2.802228 2.269177 1.199086 2.422142 2.858622 22 H 4.284964 2.595695 3.627959 4.527980 5.858881 23 O 6.056793 4.984370 5.994540 6.964123 8.243669 24 H 7.295882 6.984155 7.973191 9.133745 10.362747 25 H 6.270539 6.465787 7.529861 8.774232 10.036826 26 H 6.266305 6.472208 7.296627 8.627343 9.725569 16 17 18 19 20 16 H 0.000000 17 H 1.769490 0.000000 18 H 1.768680 1.759201 0.000000 19 H 2.516149 3.086694 2.542422 0.000000 20 H 2.505203 2.540673 3.084849 1.740952 0.000000 21 O 3.932227 2.806495 2.881214 3.129105 3.074796 22 H 6.574741 5.898801 6.393669 4.851763 4.201424 23 O 8.968800 8.165163 8.775125 7.297528 6.574734 24 H 11.183022 10.248165 10.759547 9.447501 8.883204 25 H 10.899677 10.060068 10.282860 8.945281 8.707794 26 H 10.650541 9.565101 9.981375 9.003018 8.561512 21 22 23 24 25 21 O 0.000000 22 H 4.149268 0.000000 23 O 6.307272 2.451936 0.000000 24 H 8.066117 4.707822 2.482085 0.000000 25 H 7.615089 4.641174 3.096107 1.779881 0.000000 26 H 7.157977 4.624935 3.095668 1.780479 1.762125 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 4.595853 -0.370328 0.390018 2 6 0 3.216827 -0.934004 0.114471 3 6 0 2.064345 0.013297 -0.045052 4 6 0 0.795929 -0.528326 -0.275601 5 6 0 -0.290842 0.309600 -0.429580 6 6 0 -0.151347 1.692122 -0.361433 7 6 0 1.107050 2.230654 -0.128566 8 6 0 2.211512 1.400185 0.029697 9 1 0 3.183632 1.840148 0.207735 10 1 0 1.225343 3.305649 -0.070700 11 1 0 -1.015988 2.330215 -0.481728 12 8 0 -1.517484 -0.280000 -0.737638 13 6 0 -2.587726 -0.086957 0.099982 14 6 0 -3.784579 -0.849627 -0.414064 15 6 0 -5.047093 -0.612607 0.406401 16 1 0 -5.873944 -1.199381 0.002448 17 1 0 -4.898751 -0.898733 1.448028 18 1 0 -5.335256 0.439428 0.392768 19 1 0 -3.926252 -0.576533 -1.463691 20 1 0 -3.509536 -1.909216 -0.423876 21 8 0 -2.543902 0.585861 1.091547 22 1 0 0.679729 -1.602231 -0.335649 23 8 0 3.046010 -2.133883 0.024979 24 1 0 5.298999 -1.195611 0.477121 25 1 0 4.914686 0.294896 -0.416561 26 1 0 4.600774 0.211487 1.315370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6667269 0.3145403 0.2779867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.8750386127 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= 1.33D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007152 -0.000230 0.000936 Ang= -0.83 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) = -652.287859981 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001058 -0.000067512 0.000012619 2 6 0.000113863 0.000126439 0.000070205 3 6 -0.000127911 -0.000027092 -0.000103595 4 6 0.000039034 0.000006078 -0.000199746 5 6 0.000084292 -0.000127162 -0.000272430 6 6 -0.000292727 -0.000024475 0.000304585 7 6 0.000062615 0.000004560 -0.000036788 8 6 -0.000035640 0.000075823 0.000061543 9 1 0.000059167 -0.000078480 0.000006223 10 1 -0.000003369 -0.000008439 -0.000030148 11 1 0.000134329 0.000030704 -0.000052876 12 8 -0.000112470 0.000048271 0.000224592 13 6 0.000056849 -0.000151231 -0.000235813 14 6 -0.000090210 -0.000063766 0.000104813 15 6 0.000012048 0.000053618 -0.000004066 16 1 -0.000003300 -0.000007115 0.000009939 17 1 -0.000013345 -0.000009545 0.000003927 18 1 -0.000006900 -0.000007258 -0.000003952 19 1 0.000055825 -0.000004966 0.000016402 20 1 0.000040771 0.000038794 0.000016772 21 8 0.000038370 0.000191180 0.000017678 22 1 0.000044536 0.000005528 0.000122565 23 8 -0.000015926 -0.000023493 -0.000010102 24 1 -0.000006956 -0.000022678 -0.000020001 25 1 -0.000011133 0.000021108 0.000032229 26 1 -0.000020756 0.000021107 -0.000034576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304585 RMS 0.000093006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357415 RMS 0.000061560 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -1.44D-05 DEPred=-1.31D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.3623D+00 3.4881D-01 Trust test= 1.10D+00 RLast= 1.16D-01 DXMaxT set to 8.10D-01 ITU= 1 1 1 0 1 1 -1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00099 0.00194 0.00448 0.00601 0.00695 Eigenvalues --- 0.01716 0.02085 0.02132 0.02194 0.02212 Eigenvalues --- 0.02223 0.02238 0.02260 0.02278 0.02620 Eigenvalues --- 0.03554 0.03786 0.05078 0.05238 0.05570 Eigenvalues --- 0.05642 0.07149 0.07215 0.09706 0.13312 Eigenvalues --- 0.15642 0.15975 0.16001 0.16002 0.16004 Eigenvalues --- 0.16005 0.16016 0.16020 0.16107 0.17137 Eigenvalues --- 0.21929 0.22093 0.22460 0.23666 0.24475 Eigenvalues --- 0.24996 0.25049 0.25199 0.25294 0.27502 Eigenvalues --- 0.29061 0.30021 0.30861 0.32274 0.32803 Eigenvalues --- 0.34262 0.34327 0.34449 0.34471 0.34654 Eigenvalues --- 0.34733 0.34755 0.35081 0.35648 0.35781 Eigenvalues --- 0.35901 0.36079 0.42432 0.42870 0.45433 Eigenvalues --- 0.46697 0.47478 0.48038 0.50365 0.53644 Eigenvalues --- 0.97511 1.06272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-6.03910829D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25544 -0.21486 0.35003 -0.24807 -0.05272 RFO-DIIS coefs: -0.08981 Iteration 1 RMS(Cart)= 0.01376493 RMS(Int)= 0.00008843 Iteration 2 RMS(Cart)= 0.00014115 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86303 0.00001 -0.00003 0.00004 0.00001 2.86304 R2 2.05546 0.00001 -0.00003 0.00003 0.00000 2.05546 R3 2.06556 -0.00000 -0.00027 0.00005 -0.00021 2.06534 R4 2.06561 -0.00001 0.00032 -0.00013 0.00019 2.06580 R5 2.83524 -0.00006 0.00005 -0.00014 -0.00010 2.83515 R6 2.29654 0.00000 0.00004 -0.00001 0.00002 2.29657 R7 2.64250 0.00000 0.00038 -0.00022 0.00016 2.64266 R8 2.63933 0.00003 -0.00047 0.00031 -0.00016 2.63918 R9 2.60953 0.00001 -0.00044 0.00035 -0.00009 2.60944 R10 2.04438 0.00001 0.00002 -0.00002 0.00001 2.04439 R11 2.62901 -0.00019 0.00078 -0.00055 0.00022 2.62923 R12 2.63695 0.00016 0.00044 -0.00034 0.00010 2.63705 R13 2.62380 0.00005 -0.00042 0.00027 -0.00016 2.62364 R14 2.04338 0.00006 -0.00023 0.00015 -0.00008 2.04330 R15 2.62839 0.00001 0.00030 -0.00013 0.00017 2.62857 R16 2.04663 0.00001 -0.00004 0.00003 -0.00000 2.04663 R17 2.04430 0.00000 0.00001 -0.00001 0.00000 2.04430 R18 2.59402 -0.00006 0.00069 -0.00056 0.00013 2.59414 R19 2.85240 0.00014 -0.00048 0.00065 0.00017 2.85257 R20 2.26594 -0.00016 0.00025 -0.00026 -0.00001 2.26593 R21 2.88038 -0.00002 0.00004 -0.00009 -0.00005 2.88033 R22 2.06696 0.00003 0.00014 0.00003 0.00017 2.06713 R23 2.06877 -0.00003 -0.00012 -0.00002 -0.00014 2.06863 R24 2.06246 0.00001 -0.00000 0.00002 0.00001 2.06247 R25 2.06046 0.00001 0.00002 0.00003 0.00005 2.06051 R26 2.06145 -0.00001 -0.00006 0.00001 -0.00005 2.06140 A1 1.89725 0.00002 -0.00009 0.00010 0.00000 1.89725 A2 1.93663 -0.00006 0.00214 -0.00085 0.00129 1.93792 A3 1.93489 0.00007 -0.00212 0.00090 -0.00122 1.93367 A4 1.90953 0.00001 0.00070 -0.00012 0.00056 1.91010 A5 1.91045 -0.00004 -0.00045 -0.00020 -0.00066 1.90978 A6 1.87490 0.00001 -0.00015 0.00016 0.00002 1.87492 A7 2.07557 0.00004 -0.00011 0.00021 0.00010 2.07567 A8 2.10444 -0.00003 0.00014 -0.00025 -0.00011 2.10432 A9 2.10318 -0.00000 -0.00003 0.00004 0.00001 2.10319 A10 2.05980 0.00002 -0.00004 -0.00001 -0.00005 2.05974 A11 2.14163 0.00009 -0.00021 0.00041 0.00020 2.14183 A12 2.08176 -0.00011 0.00025 -0.00040 -0.00015 2.08161 A13 2.09119 0.00005 -0.00001 0.00019 0.00018 2.09137 A14 2.08411 0.00011 -0.00056 0.00074 0.00017 2.08428 A15 2.10787 -0.00016 0.00058 -0.00093 -0.00035 2.10752 A16 2.11604 0.00005 -0.00025 0.00022 -0.00004 2.11601 A17 2.04884 0.00010 -0.00323 0.00140 -0.00183 2.04701 A18 2.11629 -0.00015 0.00351 -0.00167 0.00184 2.11813 A19 2.07663 -0.00004 0.00016 -0.00033 -0.00017 2.07646 A20 2.09531 0.00014 -0.00051 0.00110 0.00059 2.09590 A21 2.11122 -0.00010 0.00035 -0.00077 -0.00042 2.11080 A22 2.10271 0.00001 -0.00001 0.00020 0.00019 2.10291 A23 2.08626 0.00002 -0.00002 -0.00004 -0.00006 2.08620 A24 2.09421 -0.00003 0.00003 -0.00016 -0.00013 2.09408 A25 2.09802 0.00003 -0.00013 0.00012 -0.00001 2.09801 A26 2.10289 0.00006 -0.00038 0.00054 0.00016 2.10306 A27 2.08227 -0.00010 0.00051 -0.00066 -0.00015 2.08212 A28 2.08430 -0.00036 0.00268 -0.00118 0.00149 2.08580 A29 1.91702 0.00008 -0.00050 0.00045 -0.00005 1.91697 A30 2.15917 -0.00011 0.00105 -0.00087 0.00017 2.15935 A31 2.20696 0.00003 -0.00055 0.00043 -0.00012 2.20684 A32 1.97674 0.00003 0.00013 0.00008 0.00021 1.97695 A33 1.87901 -0.00002 -0.00070 -0.00005 -0.00076 1.87825 A34 1.86804 0.00001 0.00052 0.00027 0.00079 1.86883 A35 1.95028 -0.00002 -0.00035 -0.00016 -0.00051 1.94977 A36 1.94275 -0.00001 0.00056 -0.00015 0.00041 1.94315 A37 1.83962 0.00000 -0.00018 0.00004 -0.00014 1.83948 A38 1.92270 0.00001 0.00004 0.00003 0.00008 1.92278 A39 1.93985 -0.00000 0.00001 -0.00001 -0.00000 1.93985 A40 1.94125 0.00000 -0.00004 0.00002 -0.00001 1.94124 A41 1.89186 -0.00001 -0.00009 -0.00005 -0.00014 1.89172 A42 1.88992 -0.00000 0.00012 -0.00001 0.00011 1.89003 A43 1.87649 -0.00000 -0.00005 0.00002 -0.00003 1.87646 D1 3.13958 -0.00002 0.01008 -0.00231 0.00777 -3.13584 D2 -0.00106 0.00001 0.01141 -0.00293 0.00848 0.00742 D3 -1.04299 -0.00003 0.01218 -0.00292 0.00926 -1.03373 D4 2.09956 -0.00001 0.01351 -0.00355 0.00998 2.10953 D5 1.03890 -0.00002 0.01202 -0.00268 0.00933 1.04824 D6 -2.10174 0.00001 0.01336 -0.00330 0.01005 -2.09169 D7 -3.12244 -0.00000 -0.00126 -0.00195 -0.00320 -3.12564 D8 0.01744 0.00001 -0.00274 -0.00103 -0.00376 0.01368 D9 0.01820 -0.00003 -0.00259 -0.00132 -0.00391 0.01429 D10 -3.12511 -0.00002 -0.00407 -0.00041 -0.00447 -3.12958 D11 -3.14025 0.00002 -0.00152 0.00121 -0.00030 -3.14056 D12 -0.00353 0.00000 -0.00083 0.00056 -0.00027 -0.00380 D13 0.00300 0.00001 -0.00009 0.00033 0.00024 0.00323 D14 3.13972 -0.00001 0.00060 -0.00033 0.00027 3.13999 D15 3.13946 -0.00002 0.00153 -0.00105 0.00048 3.13994 D16 0.00127 -0.00004 0.00247 -0.00250 -0.00004 0.00123 D17 -0.00387 -0.00001 0.00003 -0.00012 -0.00009 -0.00396 D18 3.14112 -0.00003 0.00097 -0.00157 -0.00060 3.14052 D19 0.00121 0.00001 0.00011 -0.00020 -0.00009 0.00112 D20 3.07559 -0.00001 0.00069 -0.00119 -0.00051 3.07508 D21 -3.13544 0.00002 -0.00058 0.00045 -0.00013 -3.13556 D22 -0.06106 0.00001 -0.00000 -0.00054 -0.00055 -0.06161 D23 -0.00453 -0.00001 -0.00008 -0.00013 -0.00020 -0.00473 D24 -3.13829 -0.00003 0.00093 -0.00101 -0.00008 -3.13837 D25 -3.07631 -0.00001 -0.00040 0.00078 0.00038 -3.07593 D26 0.07312 -0.00003 0.00061 -0.00010 0.00050 0.07362 D27 2.12180 0.00008 0.02686 0.00175 0.02862 2.15042 D28 -1.08702 0.00007 0.02728 0.00084 0.02812 -1.05890 D29 0.00363 0.00001 0.00002 0.00034 0.00035 0.00398 D30 -3.13825 0.00001 0.00004 0.00039 0.00043 -3.13782 D31 3.13731 0.00002 -0.00100 0.00124 0.00023 3.13754 D32 -0.00457 0.00003 -0.00098 0.00129 0.00031 -0.00426 D33 0.00054 0.00001 0.00000 -0.00021 -0.00021 0.00033 D34 3.13877 0.00002 -0.00092 0.00122 0.00030 3.13907 D35 -3.14076 0.00000 -0.00002 -0.00027 -0.00029 -3.14105 D36 -0.00253 0.00002 -0.00095 0.00117 0.00022 -0.00231 D37 -3.11243 -0.00004 -0.00250 -0.00027 -0.00277 -3.11521 D38 0.02019 -0.00000 -0.00340 0.00110 -0.00229 0.01789 D39 -3.07192 -0.00000 -0.00698 -0.00238 -0.00936 -3.08128 D40 -0.90676 -0.00002 -0.00785 -0.00257 -0.01042 -0.91719 D41 1.06362 -0.00002 -0.00814 -0.00243 -0.01057 1.05305 D42 0.07895 -0.00004 -0.00606 -0.00379 -0.00985 0.06909 D43 2.24411 -0.00006 -0.00694 -0.00398 -0.01092 2.23318 D44 -2.06870 -0.00006 -0.00722 -0.00384 -0.01106 -2.07976 D45 -3.12460 -0.00002 -0.00154 -0.00045 -0.00199 -3.12658 D46 -1.02736 -0.00002 -0.00161 -0.00050 -0.00211 -1.02947 D47 1.06286 -0.00002 -0.00169 -0.00047 -0.00216 1.06070 D48 1.03285 0.00000 -0.00045 -0.00031 -0.00076 1.03209 D49 3.13009 -0.00000 -0.00052 -0.00037 -0.00089 3.12920 D50 -1.06288 -0.00000 -0.00060 -0.00033 -0.00094 -1.06382 D51 -1.01877 0.00002 -0.00036 -0.00015 -0.00052 -1.01929 D52 1.07847 0.00001 -0.00044 -0.00021 -0.00064 1.07782 D53 -3.11450 0.00001 -0.00052 -0.00018 -0.00069 -3.11519 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.060435 0.001800 NO RMS Displacement 0.013769 0.001200 NO Predicted change in Energy=-2.649086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196536 0.419146 -0.310042 2 6 0 -0.004727 0.426452 1.191566 3 6 0 1.154119 0.083917 2.080739 4 6 0 0.942016 0.077510 3.462982 5 6 0 1.982938 -0.231320 4.316134 6 6 0 3.249306 -0.537657 3.828004 7 6 0 3.459649 -0.535779 2.455659 8 6 0 2.421250 -0.227646 1.582964 9 1 0 2.607196 -0.229649 0.517270 10 1 0 4.440978 -0.776356 2.065698 11 1 0 4.050266 -0.779705 4.512854 12 8 0 1.734735 -0.142556 5.686478 13 6 0 1.938307 -1.241851 6.483085 14 6 0 1.569590 -0.915656 7.910067 15 6 0 1.845146 -2.058989 8.879633 16 1 0 1.546979 -1.775268 9.890462 17 1 0 1.293154 -2.955899 8.597191 18 1 0 2.904928 -2.316996 8.895015 19 1 0 2.109363 -0.006965 8.192007 20 1 0 0.510859 -0.637466 7.912938 21 8 0 2.341386 -2.294617 6.074425 22 1 0 -0.038183 0.319938 3.851341 23 8 0 -1.087564 0.703499 1.668682 24 1 0 -0.740415 0.694672 -0.788900 25 1 0 0.977027 1.125214 -0.604664 26 1 0 0.503824 -0.571427 -0.655544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515053 0.000000 3 C 2.597149 1.500295 0.000000 4 C 3.861110 2.485441 1.398436 0.000000 5 C 5.001585 3.761171 2.404851 1.380856 0.000000 6 C 5.230517 4.297563 2.798052 2.415628 1.391331 7 C 4.382795 3.811263 2.416621 2.780161 2.394731 8 C 2.991850 2.542912 1.396593 2.411580 2.768095 9 H 2.629955 2.776200 2.157358 3.397703 3.849814 10 H 5.008857 4.687765 3.397607 3.863188 3.376905 11 H 6.288784 5.378544 3.879264 3.390909 2.147852 12 O 6.216094 4.853219 3.659201 2.370816 1.395466 13 C 7.206890 5.878673 4.664039 3.443012 2.391410 14 C 8.440211 7.029793 5.928981 4.599651 3.681782 15 C 9.659669 8.288898 7.162019 5.892400 4.917813 16 H 10.520905 9.106380 8.037579 6.716492 5.800600 17 H 9.588133 8.244276 7.191937 5.973690 5.121189 18 H 9.977722 8.679616 7.433980 6.252492 5.115296 19 H 8.724983 7.325531 6.186141 4.871706 3.884419 20 H 8.296544 6.824559 5.911744 4.527604 3.907553 21 O 7.261289 6.062242 4.797557 3.795373 2.734459 22 H 4.169179 2.662118 2.147632 1.081844 2.145891 23 O 2.375946 1.215290 2.361951 2.780390 4.160634 24 H 1.087703 2.129654 3.492437 4.614105 5.859650 25 H 1.092932 2.162996 2.885664 4.200554 5.202528 26 H 1.093175 2.160139 2.887838 4.192301 5.198177 6 7 8 9 10 6 C 0.000000 7 C 1.388372 0.000000 8 C 2.412879 1.390977 0.000000 9 H 3.386463 2.139567 1.081797 0.000000 10 H 2.140742 1.083029 2.147886 2.461559 0.000000 11 H 1.081269 2.154153 3.397457 4.283655 2.478152 12 O 2.429806 3.683496 4.161414 5.243041 4.564591 13 C 3.043693 4.362703 5.027229 6.087932 5.098368 14 C 4.430301 5.785083 6.421130 7.496711 6.513134 15 C 5.459403 6.796634 7.545004 8.593970 7.403594 16 H 6.417398 7.776306 8.495528 9.558751 8.402380 17 H 5.693819 6.947597 7.610213 8.628109 7.570971 18 H 5.381380 6.704159 7.620066 8.638997 7.167467 19 H 4.541545 5.916807 6.620077 7.694090 6.600004 20 H 4.918918 6.203838 6.624660 7.697848 7.046655 21 O 2.992931 4.176061 4.944893 5.934367 4.773185 22 H 3.397588 3.861996 3.390309 4.291400 4.945024 23 O 5.001158 4.778315 3.631274 3.980925 5.736930 24 H 6.225136 5.448093 4.058638 3.710384 6.095858 25 H 5.251375 4.276434 2.949869 2.398299 4.769251 26 H 5.257473 4.291592 2.967428 2.432381 4.790442 11 12 13 14 15 11 H 0.000000 12 O 2.673020 0.000000 13 C 2.925024 1.372762 0.000000 14 C 4.208716 2.359937 1.509514 0.000000 15 C 5.056470 3.725741 2.533739 1.524205 0.000000 16 H 6.014671 4.513810 3.471007 2.159030 1.091410 17 H 5.386957 4.072118 2.797075 2.170519 1.090375 18 H 4.783137 4.048734 2.812062 2.171867 1.090844 19 H 4.230887 2.537008 2.115330 1.093876 2.180239 20 H 4.910011 2.588423 2.108879 1.094673 2.176132 21 O 2.766538 2.269337 1.199079 2.422145 2.858490 22 H 4.285117 2.593235 3.643045 4.537056 5.872814 23 O 6.056938 4.982355 6.009889 6.974024 8.260142 24 H 7.296096 6.982682 7.987957 9.143375 10.380189 25 H 6.265980 6.462185 7.534139 8.775929 10.042145 26 H 6.271601 6.474590 7.312130 8.638521 9.743285 16 17 18 19 20 16 H 0.000000 17 H 1.769426 0.000000 18 H 1.768731 1.759179 0.000000 19 H 2.515536 3.086517 2.542320 0.000000 20 H 2.505741 2.540732 3.084941 1.740869 0.000000 21 O 3.932295 2.810771 2.876423 3.125915 3.078492 22 H 6.585864 5.918332 6.407337 4.853885 4.208876 23 O 8.982359 8.189215 8.791090 7.299238 6.583607 24 H 11.197391 10.274278 10.776682 9.448292 8.891697 25 H 10.903454 10.071224 10.286375 8.941222 8.710563 26 H 10.665630 9.587589 10.001275 9.009747 8.568740 21 22 23 24 25 21 O 0.000000 22 H 4.176164 0.000000 23 O 6.336952 2.452003 0.000000 24 H 8.095590 4.708014 2.481995 0.000000 25 H 7.626726 4.640594 3.099756 1.780145 0.000000 26 H 7.185994 4.626048 3.091921 1.780147 1.762129 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 4.603349 -0.357644 0.380147 2 6 0 3.224877 -0.928402 0.116640 3 6 0 2.068045 0.013331 -0.043868 4 6 0 0.800993 -0.534741 -0.267070 5 6 0 -0.289913 0.297654 -0.421362 6 6 0 -0.156127 1.681206 -0.360647 7 6 0 1.100733 2.226046 -0.134750 8 6 0 2.209442 1.401111 0.023564 9 1 0 3.180128 1.846292 0.196381 10 1 0 1.214640 3.301790 -0.082283 11 1 0 -1.023523 2.315456 -0.481042 12 8 0 -1.513896 -0.301077 -0.722544 13 6 0 -2.592818 -0.084080 0.098013 14 6 0 -3.785008 -0.859776 -0.407567 15 6 0 -5.053019 -0.609320 0.400283 16 1 0 -5.876594 -1.204570 0.002062 17 1 0 -4.911027 -0.876029 1.447957 18 1 0 -5.342275 0.441898 0.365458 19 1 0 -3.921068 -0.606912 -1.463081 20 1 0 -3.507969 -1.918748 -0.395812 21 8 0 -2.559121 0.616188 1.070783 22 1 0 0.688861 -1.609393 -0.321248 23 8 0 3.057932 -2.129612 0.038185 24 1 0 5.311323 -1.179344 0.461885 25 1 0 4.912596 0.309918 -0.428078 26 1 0 4.612266 0.223342 1.306109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6765539 0.3138258 0.2772456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7519543625 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= 1.33D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.003725 0.000161 -0.000552 Ang= 0.43 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) = -652.287862525 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000022842 -0.000164784 0.000004764 2 6 0.000104525 0.000141111 0.000064271 3 6 -0.000158911 -0.000039503 -0.000002280 4 6 -0.000024911 0.000005336 -0.000276089 5 6 0.000142469 -0.000064939 -0.000091075 6 6 -0.000162458 -0.000002448 0.000339813 7 6 -0.000029643 0.000026126 -0.000130226 8 6 0.000050169 0.000035683 0.000036053 9 1 0.000046424 -0.000063851 -0.000000634 10 1 0.000002701 0.000000154 -0.000020638 11 1 0.000078431 0.000041336 -0.000097751 12 8 -0.000056135 -0.000067622 0.000175190 13 6 -0.000024971 -0.000065790 -0.000235633 14 6 -0.000066807 -0.000009468 0.000079983 15 6 0.000015572 0.000027479 -0.000030163 16 1 -0.000003809 0.000002378 -0.000001355 17 1 -0.000009769 -0.000013014 0.000006254 18 1 -0.000004248 -0.000008826 -0.000000932 19 1 0.000046615 0.000000557 0.000009493 20 1 0.000033193 0.000032587 0.000001962 21 8 0.000023060 0.000092488 0.000083375 22 1 0.000043284 0.000009763 0.000104135 23 8 -0.000013774 0.000001565 -0.000006231 24 1 -0.000005979 -0.000012501 -0.000015245 25 1 -0.000003075 0.000050025 0.000046045 26 1 0.000000888 0.000046158 -0.000043084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339813 RMS 0.000083471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152424 RMS 0.000043611 Search for a local minimum. Step number 18 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 11 12 13 14 15 16 17 18 DE= -2.54D-06 DEPred=-2.65D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 1.3623D+00 1.6071D-01 Trust test= 9.60D-01 RLast= 5.36D-02 DXMaxT set to 8.10D-01 ITU= 1 1 1 1 0 1 1 -1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00096 0.00222 0.00447 0.00530 0.00710 Eigenvalues --- 0.01717 0.02082 0.02133 0.02187 0.02199 Eigenvalues --- 0.02224 0.02235 0.02241 0.02274 0.02616 Eigenvalues --- 0.03548 0.03752 0.05074 0.05237 0.05571 Eigenvalues --- 0.05640 0.07180 0.07237 0.09707 0.13311 Eigenvalues --- 0.15852 0.15972 0.15995 0.16003 0.16004 Eigenvalues --- 0.16008 0.16015 0.16025 0.16125 0.17101 Eigenvalues --- 0.21929 0.22193 0.22370 0.23699 0.24568 Eigenvalues --- 0.24954 0.25057 0.25124 0.25336 0.27446 Eigenvalues --- 0.28751 0.30005 0.30855 0.31960 0.32498 Eigenvalues --- 0.34255 0.34326 0.34465 0.34478 0.34652 Eigenvalues --- 0.34733 0.34754 0.35081 0.35644 0.35782 Eigenvalues --- 0.35883 0.36075 0.42446 0.42859 0.45500 Eigenvalues --- 0.46693 0.47387 0.48156 0.50316 0.53226 Eigenvalues --- 0.97512 1.06018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-3.36496135D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67886 -2.00000 0.04903 0.01134 0.16794 RFO-DIIS coefs: -0.37645 0.46928 Iteration 1 RMS(Cart)= 0.03771746 RMS(Int)= 0.00071396 Iteration 2 RMS(Cart)= 0.00096797 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86304 0.00000 -0.00004 0.00002 -0.00002 2.86302 R2 2.05546 0.00001 0.00002 0.00001 0.00004 2.05550 R3 2.06534 0.00002 0.00002 -0.00002 0.00000 2.06535 R4 2.06580 -0.00003 -0.00007 0.00004 -0.00003 2.06577 R5 2.83515 -0.00006 -0.00019 -0.00005 -0.00023 2.83491 R6 2.29657 0.00001 -0.00003 0.00001 -0.00002 2.29655 R7 2.64266 -0.00006 -0.00001 -0.00014 -0.00014 2.64252 R8 2.63918 0.00005 0.00001 0.00010 0.00011 2.63929 R9 2.60944 0.00009 -0.00009 0.00011 0.00002 2.60946 R10 2.04439 0.00000 0.00003 -0.00003 -0.00000 2.04438 R11 2.62923 -0.00012 -0.00071 0.00006 -0.00065 2.62859 R12 2.63705 0.00009 0.00132 -0.00036 0.00096 2.63801 R13 2.62364 0.00012 0.00014 0.00024 0.00038 2.62402 R14 2.04330 -0.00001 0.00030 -0.00013 0.00017 2.04348 R15 2.62857 -0.00005 0.00008 -0.00020 -0.00011 2.62845 R16 2.04663 0.00001 -0.00000 0.00002 0.00002 2.04664 R17 2.04430 0.00001 0.00004 0.00002 0.00007 2.04437 R18 2.59414 -0.00010 0.00045 -0.00046 -0.00001 2.59413 R19 2.85257 0.00007 0.00055 -0.00040 0.00015 2.85272 R20 2.26593 -0.00010 -0.00029 0.00010 -0.00019 2.26574 R21 2.88033 -0.00002 -0.00010 -0.00008 -0.00018 2.88015 R22 2.06713 0.00003 0.00016 0.00017 0.00033 2.06745 R23 2.06863 -0.00002 -0.00015 -0.00015 -0.00030 2.06833 R24 2.06247 0.00000 0.00005 -0.00004 0.00001 2.06247 R25 2.06051 0.00001 0.00006 0.00006 0.00013 2.06064 R26 2.06140 -0.00000 -0.00007 -0.00003 -0.00010 2.06130 A1 1.89725 0.00001 0.00003 -0.00000 0.00004 1.89729 A2 1.93792 -0.00011 -0.00034 -0.00003 -0.00037 1.93755 A3 1.93367 0.00010 0.00043 0.00001 0.00045 1.93412 A4 1.91010 0.00001 -0.00031 0.00023 -0.00008 1.91002 A5 1.90978 -0.00003 -0.00005 -0.00019 -0.00024 1.90955 A6 1.87492 0.00001 0.00021 -0.00002 0.00019 1.87511 A7 2.07567 0.00000 0.00018 -0.00023 -0.00006 2.07561 A8 2.10432 -0.00001 -0.00006 0.00011 0.00005 2.10438 A9 2.10319 0.00001 -0.00011 0.00012 0.00000 2.10320 A10 2.05974 0.00002 -0.00002 0.00016 0.00015 2.05989 A11 2.14183 0.00005 0.00042 -0.00030 0.00012 2.14195 A12 2.08161 -0.00007 -0.00040 0.00014 -0.00026 2.08134 A13 2.09137 0.00007 -0.00001 0.00003 0.00002 2.09139 A14 2.08428 0.00008 0.00042 0.00020 0.00061 2.08490 A15 2.10752 -0.00015 -0.00041 -0.00022 -0.00063 2.10689 A16 2.11601 0.00001 0.00040 -0.00010 0.00030 2.11631 A17 2.04701 -0.00001 0.00342 -0.00059 0.00283 2.04984 A18 2.11813 0.00000 -0.00383 0.00072 -0.00311 2.11502 A19 2.07646 -0.00006 -0.00013 -0.00003 -0.00015 2.07631 A20 2.09590 0.00015 0.00023 0.00014 0.00038 2.09628 A21 2.11080 -0.00009 -0.00010 -0.00012 -0.00022 2.11058 A22 2.10291 0.00005 -0.00024 0.00010 -0.00013 2.10277 A23 2.08620 -0.00001 0.00048 -0.00006 0.00042 2.08661 A24 2.09408 -0.00004 -0.00024 -0.00004 -0.00028 2.09380 A25 2.09801 0.00001 0.00035 -0.00013 0.00022 2.09823 A26 2.10306 0.00006 0.00032 0.00002 0.00034 2.10340 A27 2.08212 -0.00007 -0.00068 0.00011 -0.00056 2.08155 A28 2.08580 -0.00000 -0.00323 0.00013 -0.00310 2.08269 A29 1.91697 -0.00004 0.00072 -0.00071 0.00001 1.91698 A30 2.15935 0.00007 -0.00103 0.00082 -0.00021 2.15914 A31 2.20684 -0.00003 0.00032 -0.00010 0.00022 2.20705 A32 1.97695 -0.00001 0.00033 -0.00055 -0.00023 1.97672 A33 1.87825 -0.00001 -0.00078 -0.00055 -0.00133 1.87691 A34 1.86883 0.00001 0.00103 0.00043 0.00145 1.87028 A35 1.94977 0.00000 -0.00078 0.00001 -0.00077 1.94900 A36 1.94315 0.00001 0.00037 0.00065 0.00101 1.94416 A37 1.83948 -0.00000 -0.00014 0.00004 -0.00010 1.83938 A38 1.92278 -0.00001 0.00019 -0.00035 -0.00016 1.92262 A39 1.93985 0.00001 -0.00008 0.00026 0.00018 1.94002 A40 1.94124 0.00001 -0.00006 0.00015 0.00009 1.94133 A41 1.89172 -0.00000 -0.00018 -0.00008 -0.00026 1.89146 A42 1.89003 0.00000 0.00016 0.00012 0.00028 1.89031 A43 1.87646 -0.00001 -0.00005 -0.00009 -0.00013 1.87632 D1 -3.13584 -0.00000 -0.00502 0.00300 -0.00202 -3.13786 D2 0.00742 0.00002 -0.00495 0.00308 -0.00187 0.00555 D3 -1.03373 -0.00004 -0.00558 0.00326 -0.00232 -1.03605 D4 2.10953 -0.00002 -0.00551 0.00334 -0.00217 2.10736 D5 1.04824 -0.00003 -0.00526 0.00323 -0.00203 1.04621 D6 -2.09169 -0.00001 -0.00519 0.00331 -0.00188 -2.09357 D7 -3.12564 -0.00000 0.00316 -0.00260 0.00055 -3.12509 D8 0.01368 0.00001 0.00406 -0.00240 0.00166 0.01534 D9 0.01429 -0.00002 0.00309 -0.00268 0.00040 0.01469 D10 -3.12958 -0.00001 0.00400 -0.00249 0.00151 -3.12807 D11 -3.14056 0.00001 0.00004 0.00079 0.00083 -3.13972 D12 -0.00380 0.00000 0.00016 0.00035 0.00051 -0.00329 D13 0.00323 0.00000 -0.00083 0.00060 -0.00024 0.00300 D14 3.13999 -0.00001 -0.00071 0.00016 -0.00056 3.13943 D15 3.13994 -0.00003 -0.00159 -0.00004 -0.00163 3.13831 D16 0.00123 -0.00003 -0.00199 -0.00006 -0.00206 -0.00082 D17 -0.00396 -0.00002 -0.00067 0.00016 -0.00051 -0.00446 D18 3.14052 -0.00002 -0.00107 0.00014 -0.00093 3.13959 D19 0.00112 0.00002 0.00166 -0.00071 0.00095 0.00207 D20 3.07508 0.00000 0.00150 -0.00028 0.00121 3.07629 D21 -3.13556 0.00003 0.00155 -0.00027 0.00128 -3.13429 D22 -0.06161 0.00001 0.00138 0.00016 0.00153 -0.06007 D23 -0.00473 -0.00002 -0.00095 0.00006 -0.00090 -0.00563 D24 -3.13837 -0.00003 -0.00274 0.00048 -0.00226 -3.14063 D25 -3.07593 -0.00000 -0.00106 -0.00034 -0.00140 -3.07733 D26 0.07362 -0.00002 -0.00284 0.00008 -0.00277 0.07086 D27 2.15042 -0.00002 -0.05365 0.00774 -0.04592 2.10450 D28 -1.05890 -0.00003 -0.05367 0.00814 -0.04552 -1.10442 D29 0.00398 0.00001 -0.00058 0.00071 0.00014 0.00412 D30 -3.13782 0.00001 0.00007 -0.00006 0.00001 -3.13782 D31 3.13754 0.00002 0.00124 0.00029 0.00152 3.13906 D32 -0.00426 0.00002 0.00189 -0.00049 0.00139 -0.00288 D33 0.00033 0.00001 0.00138 -0.00083 0.00056 0.00089 D34 3.13907 0.00002 0.00178 -0.00080 0.00098 3.14005 D35 -3.14105 0.00001 0.00074 -0.00004 0.00069 -3.14036 D36 -0.00231 0.00002 0.00114 -0.00002 0.00111 -0.00119 D37 -3.11521 -0.00006 -0.00274 -0.00225 -0.00498 -3.12019 D38 0.01789 -0.00003 -0.00089 -0.00185 -0.00275 0.01514 D39 -3.08128 -0.00000 -0.01039 -0.00888 -0.01926 -3.10054 D40 -0.91719 -0.00002 -0.01175 -0.00963 -0.02138 -0.93857 D41 1.05305 -0.00002 -0.01179 -0.00964 -0.02143 1.03162 D42 0.06909 -0.00004 -0.01228 -0.00929 -0.02157 0.04752 D43 2.23318 -0.00005 -0.01364 -0.01005 -0.02369 2.20950 D44 -2.07976 -0.00005 -0.01368 -0.01005 -0.02374 -2.10350 D45 -3.12658 -0.00001 -0.00277 -0.00147 -0.00424 -3.13082 D46 -1.02947 -0.00002 -0.00291 -0.00164 -0.00456 -1.03403 D47 1.06070 -0.00001 -0.00306 -0.00148 -0.00454 1.05616 D48 1.03209 0.00001 -0.00139 -0.00036 -0.00174 1.03035 D49 3.12920 0.00000 -0.00153 -0.00053 -0.00206 3.12714 D50 -1.06382 0.00001 -0.00168 -0.00037 -0.00204 -1.06586 D51 -1.01929 0.00000 -0.00094 -0.00084 -0.00178 -1.02106 D52 1.07782 -0.00000 -0.00108 -0.00101 -0.00209 1.07573 D53 -3.11519 0.00000 -0.00123 -0.00085 -0.00208 -3.11727 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.165024 0.001800 NO RMS Displacement 0.037987 0.001200 NO Predicted change in Energy=-5.201186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185740 0.394565 -0.301285 2 6 0 -0.008240 0.407296 1.201236 3 6 0 1.158418 0.081366 2.086218 4 6 0 0.953274 0.078942 3.469447 5 6 0 2.001929 -0.213803 4.318808 6 6 0 3.269445 -0.506577 3.826329 7 6 0 3.473216 -0.508664 2.452791 8 6 0 2.426851 -0.217563 1.583867 9 1 0 2.607942 -0.223375 0.517315 10 1 0 4.455455 -0.738777 2.058808 11 1 0 4.077165 -0.734109 4.508355 12 8 0 1.762717 -0.124015 5.691201 13 6 0 1.934769 -1.235752 6.477900 14 6 0 1.590906 -0.907550 7.910701 15 6 0 1.809749 -2.075697 8.864880 16 1 0 1.536151 -1.787393 9.881348 17 1 0 1.205827 -2.936974 8.577571 18 1 0 2.853346 -2.393065 8.867914 19 1 0 2.182145 -0.033583 8.199774 20 1 0 0.549505 -0.570993 7.923892 21 8 0 2.298843 -2.298158 6.058030 22 1 0 -0.027435 0.311998 3.862226 23 8 0 -1.091580 0.675238 1.682369 24 1 0 -0.756911 0.655872 -0.776962 25 1 0 0.955750 1.109054 -0.603104 26 1 0 0.503686 -0.593736 -0.643590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515045 0.000000 3 C 2.596992 1.500171 0.000000 4 C 3.860977 2.485378 1.398361 0.000000 5 C 5.001392 3.761090 2.404807 1.380866 0.000000 6 C 5.230534 4.297615 2.798231 2.415542 1.390988 7 C 4.382722 3.811286 2.416774 2.780103 2.394503 8 C 2.991835 2.542936 1.396652 2.411380 2.767756 9 H 2.630403 2.776671 2.157647 3.397705 3.849506 10 H 5.008490 4.687589 3.397623 3.863138 3.376831 11 H 6.288858 5.378696 3.879540 3.391029 2.147848 12 O 6.218172 4.855755 3.661046 2.373305 1.395975 13 C 7.188490 5.858163 4.650204 3.426739 2.389679 14 C 8.432479 7.021609 5.923647 4.593960 3.681292 15 C 9.631105 8.258436 7.143347 5.872539 4.916335 16 H 10.500980 9.085491 8.024899 6.703389 5.799568 17 H 9.538019 8.189531 7.158930 5.937378 5.117274 18 H 9.947925 8.649199 7.415322 6.234143 5.115511 19 H 8.742822 7.346542 6.199741 4.888637 3.889325 20 H 8.289642 6.816321 5.905488 4.519682 3.903044 21 O 7.221970 6.019182 4.768437 3.763232 2.730858 22 H 4.169782 2.662764 2.147939 1.081841 2.145519 23 O 2.375964 1.215280 2.361836 2.780404 4.160649 24 H 1.087722 2.129687 3.492326 4.614062 5.859557 25 H 1.092934 2.162726 2.886117 4.200810 5.202851 26 H 1.093161 2.160444 2.887263 4.191861 5.197546 6 7 8 9 10 6 C 0.000000 7 C 1.388573 0.000000 8 C 2.412909 1.390916 0.000000 9 H 3.386350 2.139195 1.081832 0.000000 10 H 2.141184 1.083037 2.147666 2.460721 0.000000 11 H 1.081361 2.154280 3.397497 4.283441 2.478589 12 O 2.427824 3.682534 4.161732 5.243412 4.563228 13 C 3.056777 4.370009 5.022988 6.083309 5.111675 14 C 4.434000 5.787139 6.419011 7.494305 6.517574 15 C 5.475385 6.807173 7.539670 8.587785 7.423593 16 H 6.427134 7.782727 8.491520 9.554057 8.415109 17 H 5.721857 6.967831 7.602499 8.619586 7.608313 18 H 5.399033 6.714835 7.613938 8.631355 7.188000 19 H 4.531331 5.909346 6.622986 7.696590 6.586099 20 H 4.918561 6.203621 6.621575 7.695153 7.048674 21 O 3.021973 4.192754 4.935929 5.924507 4.803792 22 H 3.397170 3.861935 3.390408 4.291883 4.944972 23 O 5.001178 4.778339 3.631274 3.981371 5.736788 24 H 6.225200 5.448065 4.058662 3.710857 6.095522 25 H 5.251983 4.277047 2.950744 2.400092 4.769506 26 H 5.257109 4.291028 2.966755 2.431617 4.789622 11 12 13 14 15 11 H 0.000000 12 O 2.669833 0.000000 13 C 2.953069 1.372755 0.000000 14 C 4.217526 2.360005 1.509594 0.000000 15 C 5.091203 3.726059 2.533537 1.524112 0.000000 16 H 6.036160 4.513923 3.470830 2.158837 1.091413 17 H 5.445707 4.068661 2.798952 2.170614 1.090443 18 H 4.822409 4.053341 2.809862 2.171813 1.090792 19 H 4.208136 2.545002 2.114534 1.094050 2.179742 20 H 4.912931 2.580036 2.109918 1.094514 2.176650 21 O 2.830225 2.269117 1.198977 2.422262 2.857815 22 H 4.284806 2.596132 3.617669 4.527303 5.839767 23 O 6.057093 4.985634 5.983961 6.963696 8.220329 24 H 7.296226 6.985261 7.965953 9.134112 10.344772 25 H 6.266378 6.464513 7.523112 8.772398 10.025700 26 H 6.271523 6.475753 7.292174 8.628813 9.711489 16 17 18 19 20 16 H 0.000000 17 H 1.769318 0.000000 18 H 1.768867 1.759107 0.000000 19 H 2.514131 3.086358 2.542455 0.000000 20 H 2.506937 2.540850 3.085257 1.740814 0.000000 21 O 3.931964 2.819726 2.865647 3.119132 3.086215 22 H 6.563694 5.857579 6.377553 4.880163 4.196387 23 O 8.955042 8.116031 8.752656 7.327773 6.572888 24 H 11.172611 10.211178 10.740279 9.470753 8.883511 25 H 10.892658 10.035819 10.274526 8.961044 8.700417 26 H 10.642609 9.540104 9.961285 9.018652 8.567635 21 22 23 24 25 21 O 0.000000 22 H 4.128685 0.000000 23 O 6.283506 2.452778 0.000000 24 H 8.048666 4.708762 2.482073 0.000000 25 H 7.601559 4.641241 3.098894 1.780115 0.000000 26 H 7.144183 4.626534 3.092774 1.780002 1.762241 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 4.590990 -0.383411 0.392151 2 6 0 3.210063 -0.940080 0.111937 3 6 0 2.061833 0.012553 -0.044817 4 6 0 0.792048 -0.522545 -0.282995 5 6 0 -0.290987 0.320428 -0.435390 6 6 0 -0.146701 1.701815 -0.359248 7 6 0 1.113014 2.234064 -0.118494 8 6 0 2.213692 1.398391 0.039007 9 1 0 3.186338 1.834210 0.224433 10 1 0 1.235672 3.308189 -0.053838 11 1 0 -1.007749 2.344648 -0.480515 12 8 0 -1.520077 -0.261619 -0.750516 13 6 0 -2.585201 -0.084062 0.097093 14 6 0 -3.789537 -0.825017 -0.431521 15 6 0 -5.036813 -0.633646 0.423230 16 1 0 -5.871114 -1.197857 0.002765 17 1 0 -4.870184 -0.976533 1.444861 18 1 0 -5.324322 0.417411 0.472679 19 1 0 -3.952094 -0.496996 -1.462503 20 1 0 -3.512852 -1.881560 -0.503086 21 8 0 -2.533050 0.563877 1.104567 22 1 0 0.670992 -1.595467 -0.350556 23 8 0 3.034337 -2.138871 0.017459 24 1 0 5.291690 -1.211665 0.470597 25 1 0 4.911696 0.289840 -0.406840 26 1 0 4.597842 0.187732 1.324219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573979 0.3150953 0.2785671 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.9394201209 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= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999963 -0.008474 -0.000386 0.001061 Ang= -0.98 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) = -652.287863184 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056665 -0.000137788 -0.000013896 2 6 0.000012088 0.000054769 -0.000005755 3 6 -0.000052966 0.000014190 0.000010032 4 6 0.000031520 0.000002010 -0.000059453 5 6 -0.000027345 -0.000111935 0.000020651 6 6 -0.000225986 -0.000009185 0.000060811 7 6 0.000040605 0.000000460 -0.000010955 8 6 0.000047851 -0.000002105 0.000028916 9 1 0.000003193 -0.000007371 0.000015352 10 1 0.000003891 -0.000011839 0.000004570 11 1 0.000070635 -0.000029408 0.000054675 12 8 0.000008034 0.000049127 -0.000036512 13 6 0.000063866 0.000000872 -0.000097222 14 6 -0.000060793 -0.000027944 0.000030356 15 6 0.000003276 0.000012077 0.000024709 16 1 -0.000000753 -0.000010347 0.000013199 17 1 -0.000004058 0.000002025 0.000000869 18 1 -0.000005836 0.000003127 -0.000005075 19 1 0.000027205 -0.000014471 0.000004497 20 1 0.000022353 0.000012386 0.000009923 21 8 0.000052996 0.000113858 -0.000086107 22 1 0.000006329 -0.000013702 0.000029904 23 8 0.000008531 0.000019646 -0.000000791 24 1 0.000002465 0.000004977 -0.000000918 25 1 0.000006737 0.000042862 0.000024642 26 1 0.000022824 0.000043711 -0.000016420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225986 RMS 0.000046901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503318 RMS 0.000067741 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= -6.59D-07 DEPred=-5.20D-06 R= 1.27D-01 Trust test= 1.27D-01 RLast= 8.53D-02 DXMaxT set to 8.10D-01 ITU= 0 1 1 1 1 0 1 1 -1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00071 0.00197 0.00421 0.00452 0.00693 Eigenvalues --- 0.01709 0.02064 0.02124 0.02181 0.02206 Eigenvalues --- 0.02224 0.02234 0.02240 0.02283 0.02602 Eigenvalues --- 0.03568 0.03721 0.05055 0.05237 0.05569 Eigenvalues --- 0.05640 0.07127 0.07263 0.09705 0.13306 Eigenvalues --- 0.15145 0.15969 0.15994 0.16002 0.16003 Eigenvalues --- 0.16007 0.16015 0.16028 0.16112 0.16334 Eigenvalues --- 0.21926 0.22101 0.22506 0.23635 0.24601 Eigenvalues --- 0.24938 0.25039 0.25139 0.25334 0.27347 Eigenvalues --- 0.28079 0.30001 0.30854 0.31870 0.32446 Eigenvalues --- 0.34248 0.34326 0.34442 0.34479 0.34652 Eigenvalues --- 0.34728 0.34754 0.35080 0.35643 0.35782 Eigenvalues --- 0.35871 0.36074 0.42475 0.42874 0.46194 Eigenvalues --- 0.46594 0.47328 0.47689 0.49952 0.54043 Eigenvalues --- 0.97509 1.05771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.65851802D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.95437 0.23602 -2.00000 0.93229 0.27341 RFO-DIIS coefs: -0.21019 -0.18590 0.00000 Iteration 1 RMS(Cart)= 0.01570600 RMS(Int)= 0.00012638 Iteration 2 RMS(Cart)= 0.00020513 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86302 0.00000 -0.00002 0.00005 0.00003 2.86305 R2 2.05550 -0.00000 0.00003 -0.00001 0.00001 2.05551 R3 2.06535 0.00003 0.00004 0.00006 0.00010 2.06545 R4 2.06577 -0.00003 -0.00005 -0.00005 -0.00010 2.06567 R5 2.83491 0.00002 -0.00051 0.00033 -0.00017 2.83474 R6 2.29655 -0.00000 0.00008 -0.00003 0.00005 2.29660 R7 2.64252 -0.00000 -0.00016 0.00003 -0.00014 2.64238 R8 2.63929 0.00006 -0.00007 0.00022 0.00016 2.63945 R9 2.60946 -0.00002 0.00008 0.00005 0.00013 2.60959 R10 2.04438 0.00000 0.00014 -0.00012 0.00002 2.04440 R11 2.62859 -0.00016 -0.00010 0.00004 -0.00006 2.62853 R12 2.63801 -0.00015 0.00079 -0.00100 -0.00022 2.63779 R13 2.62402 -0.00003 0.00013 0.00000 0.00014 2.62416 R14 2.04348 0.00009 -0.00011 -0.00001 -0.00013 2.04335 R15 2.62845 -0.00001 0.00011 -0.00022 -0.00011 2.62834 R16 2.04664 0.00000 -0.00005 0.00006 0.00001 2.04666 R17 2.04437 -0.00001 0.00011 -0.00012 -0.00001 2.04436 R18 2.59413 -0.00012 0.00001 -0.00027 -0.00027 2.59387 R19 2.85272 0.00007 0.00074 -0.00055 0.00019 2.85291 R20 2.26574 -0.00005 -0.00005 0.00008 0.00003 2.26577 R21 2.88015 0.00001 -0.00022 0.00021 -0.00001 2.88015 R22 2.06745 0.00000 0.00023 0.00000 0.00023 2.06769 R23 2.06833 -0.00002 -0.00020 -0.00005 -0.00025 2.06808 R24 2.06247 0.00001 0.00004 -0.00002 0.00002 2.06249 R25 2.06064 0.00000 0.00006 0.00002 0.00008 2.06072 R26 2.06130 -0.00001 -0.00008 -0.00000 -0.00009 2.06121 A1 1.89729 0.00001 -0.00015 0.00021 0.00006 1.89735 A2 1.93755 -0.00007 -0.00033 -0.00049 -0.00082 1.93673 A3 1.93412 0.00006 0.00059 0.00015 0.00074 1.93486 A4 1.91002 0.00001 -0.00013 0.00008 -0.00005 1.90997 A5 1.90955 -0.00000 -0.00013 0.00025 0.00011 1.90966 A6 1.87511 -0.00000 0.00016 -0.00021 -0.00004 1.87507 A7 2.07561 0.00001 -0.00011 0.00002 -0.00009 2.07552 A8 2.10438 -0.00001 0.00005 -0.00007 -0.00002 2.10435 A9 2.10320 -0.00001 0.00006 0.00005 0.00011 2.10331 A10 2.05989 0.00002 0.00020 0.00000 0.00020 2.06009 A11 2.14195 0.00002 0.00023 -0.00016 0.00007 2.14202 A12 2.08134 -0.00004 -0.00043 0.00015 -0.00027 2.08107 A13 2.09139 -0.00002 0.00034 -0.00006 0.00028 2.09167 A14 2.08490 0.00004 0.00081 -0.00019 0.00062 2.08552 A15 2.10689 -0.00002 -0.00115 0.00025 -0.00090 2.10599 A16 2.11631 0.00006 0.00019 -0.00018 0.00001 2.11632 A17 2.04984 0.00017 -0.00263 0.00021 -0.00242 2.04742 A18 2.11502 -0.00023 0.00242 -0.00006 0.00236 2.11738 A19 2.07631 0.00003 -0.00055 0.00025 -0.00030 2.07600 A20 2.09628 -0.00001 0.00137 -0.00028 0.00109 2.09737 A21 2.11058 -0.00002 -0.00081 0.00002 -0.00079 2.10979 A22 2.10277 -0.00004 0.00033 -0.00005 0.00029 2.10306 A23 2.08661 0.00001 -0.00008 -0.00014 -0.00023 2.08639 A24 2.09380 0.00003 -0.00025 0.00019 -0.00006 2.09373 A25 2.09823 0.00002 0.00011 -0.00012 -0.00000 2.09823 A26 2.10340 -0.00000 0.00018 -0.00004 0.00014 2.10354 A27 2.08155 -0.00002 -0.00029 0.00015 -0.00014 2.08142 A28 2.08269 -0.00050 0.00118 0.00031 0.00149 2.08419 A29 1.91698 0.00013 0.00042 -0.00064 -0.00022 1.91675 A30 2.15914 -0.00021 -0.00054 0.00108 0.00054 2.15968 A31 2.20705 0.00008 0.00012 -0.00043 -0.00031 2.20674 A32 1.97672 0.00004 0.00020 -0.00016 0.00003 1.97675 A33 1.87691 -0.00002 -0.00088 -0.00037 -0.00125 1.87566 A34 1.87028 0.00000 0.00127 -0.00016 0.00111 1.87139 A35 1.94900 -0.00002 -0.00085 0.00019 -0.00066 1.94834 A36 1.94416 -0.00001 0.00042 0.00032 0.00074 1.94490 A37 1.83938 0.00001 -0.00015 0.00018 0.00003 1.83941 A38 1.92262 0.00002 0.00007 -0.00001 0.00006 1.92268 A39 1.94002 -0.00001 -0.00005 0.00012 0.00006 1.94009 A40 1.94133 -0.00001 -0.00001 0.00001 -0.00000 1.94133 A41 1.89146 -0.00001 -0.00017 -0.00006 -0.00023 1.89122 A42 1.89031 -0.00000 0.00017 -0.00002 0.00015 1.89045 A43 1.87632 0.00000 -0.00000 -0.00004 -0.00004 1.87628 D1 -3.13786 0.00001 -0.00277 0.00010 -0.00267 -3.14053 D2 0.00555 0.00001 -0.00344 0.00051 -0.00293 0.00262 D3 -1.03605 -0.00003 -0.00325 0.00004 -0.00320 -1.03925 D4 2.10736 -0.00002 -0.00391 0.00044 -0.00346 2.10390 D5 1.04621 -0.00003 -0.00286 -0.00044 -0.00330 1.04291 D6 -2.09357 -0.00003 -0.00352 -0.00003 -0.00356 -2.09713 D7 -3.12509 0.00000 -0.00276 0.00065 -0.00211 -3.12720 D8 0.01534 -0.00000 -0.00246 0.00019 -0.00227 0.01307 D9 0.01469 0.00000 -0.00210 0.00025 -0.00185 0.01284 D10 -3.12807 -0.00000 -0.00180 -0.00022 -0.00201 -3.13008 D11 -3.13972 0.00001 -0.00026 0.00064 0.00039 -3.13934 D12 -0.00329 -0.00000 -0.00017 0.00028 0.00010 -0.00319 D13 0.00300 0.00001 -0.00055 0.00109 0.00054 0.00354 D14 3.13943 0.00000 -0.00046 0.00073 0.00026 3.13968 D15 3.13831 0.00000 -0.00022 -0.00004 -0.00026 3.13805 D16 -0.00082 -0.00001 -0.00116 0.00070 -0.00047 -0.00129 D17 -0.00446 -0.00000 0.00009 -0.00051 -0.00042 -0.00488 D18 3.13959 -0.00001 -0.00085 0.00023 -0.00063 3.13896 D19 0.00207 -0.00002 0.00073 -0.00092 -0.00019 0.00188 D20 3.07629 -0.00002 0.00054 -0.00148 -0.00094 3.07535 D21 -3.13429 -0.00001 0.00065 -0.00055 0.00009 -3.13420 D22 -0.06007 -0.00001 0.00046 -0.00111 -0.00066 -0.06073 D23 -0.00563 0.00001 -0.00044 0.00015 -0.00029 -0.00592 D24 -3.14063 0.00001 -0.00111 0.00102 -0.00010 -3.14073 D25 -3.07733 -0.00000 -0.00003 0.00072 0.00068 -3.07665 D26 0.07086 0.00000 -0.00071 0.00159 0.00087 0.07173 D27 2.10450 0.00013 0.03418 0.00174 0.03592 2.14042 D28 -1.10442 0.00014 0.03390 0.00118 0.03508 -1.06934 D29 0.00412 0.00000 -0.00003 0.00044 0.00041 0.00453 D30 -3.13782 0.00000 0.00037 0.00005 0.00042 -3.13740 D31 3.13906 -0.00000 0.00067 -0.00044 0.00023 3.13928 D32 -0.00288 0.00000 0.00106 -0.00082 0.00023 -0.00264 D33 0.00089 -0.00001 0.00019 -0.00025 -0.00006 0.00083 D34 3.14005 0.00000 0.00113 -0.00098 0.00015 3.14020 D35 -3.14036 -0.00001 -0.00020 0.00013 -0.00007 -3.14042 D36 -0.00119 -0.00000 0.00074 -0.00060 0.00014 -0.00105 D37 -3.12019 0.00003 -0.00468 0.00058 -0.00410 -3.12429 D38 0.01514 0.00005 -0.00398 0.00094 -0.00304 0.01211 D39 -3.10054 -0.00000 -0.01211 -0.00274 -0.01485 -3.11540 D40 -0.93857 -0.00001 -0.01371 -0.00288 -0.01659 -0.95516 D41 1.03162 -0.00001 -0.01369 -0.00293 -0.01662 1.01500 D42 0.04752 -0.00002 -0.01284 -0.00312 -0.01596 0.03156 D43 2.20950 -0.00003 -0.01443 -0.00326 -0.01769 2.19180 D44 -2.10350 -0.00003 -0.01441 -0.00331 -0.01772 -2.12122 D45 -3.13082 -0.00001 -0.00263 -0.00034 -0.00296 -3.13379 D46 -1.03403 -0.00001 -0.00283 -0.00035 -0.00317 -1.03720 D47 1.05616 -0.00001 -0.00287 -0.00031 -0.00319 1.05297 D48 1.03035 0.00000 -0.00099 0.00013 -0.00086 1.02949 D49 3.12714 0.00000 -0.00118 0.00012 -0.00107 3.12608 D50 -1.06586 -0.00000 -0.00123 0.00015 -0.00108 -1.06694 D51 -1.02106 0.00001 -0.00052 -0.00042 -0.00094 -1.02201 D52 1.07573 0.00001 -0.00072 -0.00043 -0.00115 1.07458 D53 -3.11727 0.00001 -0.00077 -0.00040 -0.00116 -3.11844 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.076696 0.001800 NO RMS Displacement 0.015711 0.001200 NO Predicted change in Energy=-2.361773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192007 0.407232 -0.307872 2 6 0 -0.008476 0.413526 1.193851 3 6 0 1.153458 0.080377 2.082198 4 6 0 0.943339 0.074517 3.464596 5 6 0 1.987707 -0.224450 4.317174 6 6 0 3.255999 -0.520475 3.828745 7 6 0 3.464558 -0.519706 2.455851 8 6 0 2.422674 -0.222219 1.583805 9 1 0 2.607861 -0.226151 0.517953 10 1 0 4.447338 -0.752687 2.064894 11 1 0 4.060965 -0.752906 4.512267 12 8 0 1.740664 -0.135806 5.688137 13 6 0 1.943747 -1.236775 6.482299 14 6 0 1.589260 -0.908663 7.912633 15 6 0 1.821078 -2.070201 8.871797 16 1 0 1.541995 -1.781456 9.886659 17 1 0 1.228461 -2.940162 8.586963 18 1 0 2.868510 -2.374468 8.877791 19 1 0 2.168548 -0.026155 8.200415 20 1 0 0.543770 -0.585339 7.921366 21 8 0 2.339428 -2.291052 6.070567 22 1 0 -0.037667 0.310026 3.855191 23 8 0 -1.093147 0.682411 1.671514 24 1 0 -0.748553 0.670601 -0.786558 25 1 0 0.963099 1.123633 -0.602500 26 1 0 0.512040 -0.579108 -0.653694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515059 0.000000 3 C 2.596855 1.500080 0.000000 4 C 3.860921 2.485389 1.398287 0.000000 5 C 5.001461 3.761238 2.404997 1.380933 0.000000 6 C 5.230707 4.297886 2.798594 2.415578 1.390956 7 C 4.382575 3.811237 2.416794 2.779786 2.394324 8 C 2.991743 2.542975 1.396735 2.411195 2.767763 9 H 2.630497 2.776912 2.157802 3.397607 3.849503 10 H 5.008320 4.687541 3.397637 3.862828 3.376623 11 H 6.288760 5.378922 3.879844 3.391436 2.148424 12 O 6.216538 4.853850 3.659828 2.371518 1.395860 13 C 7.202623 5.873871 4.660508 3.439017 2.390502 14 C 8.441599 7.031571 5.929764 4.600967 3.681607 15 C 9.646650 8.274480 7.153276 5.882862 4.917230 16 H 10.513861 9.098726 8.032869 6.711626 5.800180 17 H 9.560197 8.211902 7.172255 5.950481 5.116897 18 H 9.963831 8.665616 7.426153 6.245518 5.118361 19 H 8.745598 7.350149 6.202768 4.892776 3.892503 20 H 8.296342 6.823647 5.908534 4.523037 3.899409 21 O 7.250975 6.050600 4.789289 3.786300 2.732936 22 H 4.170526 2.663512 2.148260 1.081851 2.145048 23 O 2.375986 1.215308 2.361852 2.780639 4.160959 24 H 1.087730 2.129747 3.492245 4.614122 5.859720 25 H 1.092986 2.162194 2.886559 4.200274 5.202917 26 H 1.093107 2.160945 2.886424 4.192083 5.197395 6 7 8 9 10 6 C 0.000000 7 C 1.388645 0.000000 8 C 2.413120 1.390858 0.000000 9 H 3.386451 2.139054 1.081826 0.000000 10 H 2.141117 1.083044 2.147581 2.460475 0.000000 11 H 1.081294 2.153818 3.397281 4.282934 2.477684 12 O 2.429311 3.683322 4.161508 5.243185 4.564484 13 C 3.045725 4.363409 5.025330 6.085707 5.100567 14 C 4.427962 5.783122 6.420269 7.495643 6.510683 15 C 5.467451 6.802163 7.542664 8.591056 7.413974 16 H 6.420763 7.778507 8.493774 9.556552 8.407104 17 H 5.710204 6.960551 7.606417 8.624240 7.594972 18 H 5.392616 6.710941 7.617951 8.635397 7.179028 19 H 4.531931 5.909589 6.624391 7.697611 6.585237 20 H 4.910187 6.197351 6.620183 7.694154 7.040178 21 O 3.000136 4.179684 4.941461 5.930210 4.780719 22 H 3.396861 3.861629 3.390539 4.292255 4.944672 23 O 5.001566 4.778383 3.631397 3.981664 5.736830 24 H 6.225442 5.447967 4.058623 3.710987 6.095392 25 H 5.253229 4.279178 2.953236 2.404698 4.772366 26 H 5.255950 4.288375 2.963831 2.426892 4.786169 11 12 13 14 15 11 H 0.000000 12 O 2.673440 0.000000 13 C 2.932195 1.372615 0.000000 14 C 4.206671 2.359792 1.509693 0.000000 15 C 5.075220 3.726130 2.533643 1.524108 0.000000 16 H 6.023887 4.513892 3.470986 2.158883 1.091424 17 H 5.423128 4.065705 2.800494 2.170687 1.090485 18 H 4.807204 4.056790 2.808543 2.171772 1.090747 19 H 4.208544 2.550813 2.113778 1.094172 2.179360 20 H 4.901091 2.573314 2.110739 1.094379 2.177074 21 O 2.785298 2.269330 1.198994 2.422181 2.857333 22 H 4.284899 2.592473 3.635972 4.538164 5.855489 23 O 6.057631 4.983294 6.004137 6.976991 8.240974 24 H 7.296258 6.983421 7.982660 9.145238 10.363340 25 H 6.267297 6.462422 7.531771 8.776662 10.034889 26 H 6.269947 6.474941 7.307853 8.640080 9.729950 16 17 18 19 20 16 H 0.000000 17 H 1.769212 0.000000 18 H 1.768932 1.759077 0.000000 19 H 2.513378 3.086198 2.542314 0.000000 20 H 2.507892 2.541065 3.085474 1.740821 0.000000 21 O 3.931684 2.826276 2.857865 3.113713 3.091812 22 H 6.576339 5.878475 6.393660 4.884811 4.203989 23 O 8.972359 8.144712 8.773236 7.332617 6.583870 24 H 11.188242 10.237631 10.758961 9.474209 8.892436 25 H 10.899409 10.051421 10.283152 8.959153 8.703603 26 H 10.658588 9.564391 9.981256 9.024690 8.575121 21 22 23 24 25 21 O 0.000000 22 H 4.162221 0.000000 23 O 6.322636 2.453804 0.000000 24 H 8.082524 4.709693 2.482137 0.000000 25 H 7.621298 4.640527 3.097412 1.780131 0.000000 26 H 7.175360 4.628475 3.094293 1.780034 1.762215 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 4.599708 -0.366745 0.382812 2 6 0 3.220139 -0.933034 0.115397 3 6 0 2.066157 0.012237 -0.042806 4 6 0 0.798197 -0.531036 -0.271582 5 6 0 -0.290088 0.304989 -0.425447 6 6 0 -0.153020 1.687617 -0.359792 7 6 0 1.104939 2.228029 -0.127781 8 6 0 2.210769 1.399509 0.030903 9 1 0 3.181661 1.842016 0.209518 10 1 0 1.222026 3.303223 -0.070916 11 1 0 -1.017306 2.325802 -0.481966 12 8 0 -1.515545 -0.288865 -0.732071 13 6 0 -2.591420 -0.079987 0.094327 14 6 0 -3.790025 -0.837233 -0.424419 15 6 0 -5.043272 -0.630490 0.417918 16 1 0 -5.873842 -1.204823 0.003791 17 1 0 -4.882972 -0.952002 1.447526 18 1 0 -5.332761 0.420821 0.443832 19 1 0 -3.947256 -0.531545 -1.463190 20 1 0 -3.509914 -1.894091 -0.471899 21 8 0 -2.552288 0.603527 1.078636 22 1 0 0.681760 -1.604949 -0.331205 23 8 0 3.050281 -2.133516 0.031949 24 1 0 5.304798 -1.190709 0.466996 25 1 0 4.912825 0.298636 -0.425795 26 1 0 4.608891 0.215323 1.308011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6695318 0.3142226 0.2776766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.8168797348 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= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 0.004886 0.000207 -0.000718 Ang= 0.57 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) = -652.287868874 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000039259 -0.000075441 -0.000011593 2 6 -0.000035854 -0.000004177 -0.000015097 3 6 0.000012453 -0.000025617 0.000025573 4 6 -0.000013150 0.000011869 -0.000015221 5 6 -0.000046027 0.000032815 0.000115796 6 6 0.000019654 -0.000002191 -0.000066224 7 6 -0.000010754 0.000007334 0.000016031 8 6 0.000017118 -0.000001520 -0.000012967 9 1 -0.000010375 0.000012741 0.000005183 10 1 0.000002767 -0.000002774 0.000011362 11 1 -0.000007710 -0.000015774 0.000028960 12 8 0.000066464 -0.000081425 -0.000118318 13 6 -0.000010177 0.000041210 0.000079421 14 6 -0.000021097 -0.000034747 -0.000006178 15 6 -0.000003550 0.000009132 0.000023526 16 1 0.000000148 -0.000003237 0.000002801 17 1 -0.000001670 0.000004205 -0.000002108 18 1 -0.000001481 0.000004258 -0.000005743 19 1 0.000009414 -0.000002751 0.000011983 20 1 0.000006469 0.000009801 0.000011741 21 8 0.000017188 0.000026488 -0.000054023 22 1 -0.000006129 0.000000922 -0.000029061 23 8 0.000032273 0.000026106 -0.000002473 24 1 0.000008043 0.000010632 0.000004029 25 1 -0.000003147 0.000027830 0.000001062 26 1 0.000018390 0.000024315 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118318 RMS 0.000031888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101225 RMS 0.000019798 Search for a local minimum. Step number 20 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 11 12 13 14 15 16 17 18 19 20 DE= -5.69D-06 DEPred=-2.36D-06 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 1.3623D+00 1.9769D-01 Trust test= 2.41D+00 RLast= 6.59D-02 DXMaxT set to 8.10D-01 ITU= 1 0 1 1 1 1 0 1 1 -1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00069 0.00205 0.00221 0.00450 0.00690 Eigenvalues --- 0.01709 0.02072 0.02130 0.02189 0.02218 Eigenvalues --- 0.02224 0.02238 0.02264 0.02287 0.02599 Eigenvalues --- 0.03592 0.03709 0.05057 0.05239 0.05568 Eigenvalues --- 0.05640 0.06941 0.07223 0.09710 0.13308 Eigenvalues --- 0.14810 0.15954 0.15999 0.16003 0.16004 Eigenvalues --- 0.16007 0.16010 0.16017 0.16079 0.16654 Eigenvalues --- 0.21937 0.22092 0.23182 0.23601 0.24738 Eigenvalues --- 0.24994 0.25038 0.25259 0.25911 0.27336 Eigenvalues --- 0.29484 0.30034 0.30857 0.32199 0.32744 Eigenvalues --- 0.34247 0.34322 0.34425 0.34478 0.34654 Eigenvalues --- 0.34728 0.34754 0.35083 0.35646 0.35782 Eigenvalues --- 0.35934 0.36069 0.42653 0.43018 0.45247 Eigenvalues --- 0.46713 0.47336 0.47587 0.49863 0.52760 Eigenvalues --- 0.97525 1.05948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.18339039D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61107 -0.49575 -0.31558 -0.07307 0.33763 RFO-DIIS coefs: 0.00308 -0.02026 -0.18734 0.14022 Iteration 1 RMS(Cart)= 0.00710032 RMS(Int)= 0.00002801 Iteration 2 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00000 -0.00003 0.00004 0.00001 2.86305 R2 2.05551 -0.00001 -0.00000 -0.00002 -0.00002 2.05549 R3 2.06545 0.00002 0.00015 0.00000 0.00015 2.06559 R4 2.06567 -0.00002 -0.00012 -0.00002 -0.00014 2.06553 R5 2.83474 0.00003 -0.00006 0.00013 0.00007 2.83481 R6 2.29660 -0.00002 0.00002 -0.00005 -0.00003 2.29657 R7 2.64238 -0.00000 -0.00015 0.00005 -0.00010 2.64228 R8 2.63945 0.00000 0.00009 0.00000 0.00009 2.63954 R9 2.60959 0.00004 0.00002 0.00014 0.00016 2.60974 R10 2.04440 -0.00000 0.00005 -0.00006 -0.00000 2.04440 R11 2.62853 0.00001 -0.00018 0.00013 -0.00005 2.62848 R12 2.63779 -0.00007 0.00021 -0.00025 -0.00004 2.63776 R13 2.62416 -0.00002 0.00009 -0.00001 0.00008 2.62424 R14 2.04335 0.00002 0.00000 0.00001 0.00001 2.04336 R15 2.62834 0.00000 -0.00006 -0.00003 -0.00009 2.62825 R16 2.04666 -0.00000 -0.00002 0.00003 0.00000 2.04666 R17 2.04436 -0.00001 0.00002 -0.00003 -0.00001 2.04434 R18 2.59387 -0.00001 0.00000 -0.00006 -0.00005 2.59381 R19 2.85291 0.00003 0.00013 -0.00002 0.00011 2.85302 R20 2.26577 0.00000 0.00001 0.00001 0.00001 2.26578 R21 2.88015 -0.00000 -0.00002 -0.00000 -0.00002 2.88012 R22 2.06769 0.00001 0.00013 0.00001 0.00014 2.06782 R23 2.06808 -0.00000 -0.00014 0.00001 -0.00013 2.06795 R24 2.06249 0.00000 0.00002 -0.00001 0.00001 2.06250 R25 2.06072 -0.00000 0.00003 0.00000 0.00003 2.06075 R26 2.06121 -0.00000 -0.00006 0.00001 -0.00005 2.06116 A1 1.89735 -0.00000 -0.00003 0.00006 0.00002 1.89736 A2 1.93673 -0.00002 -0.00081 -0.00005 -0.00086 1.93587 A3 1.93486 0.00002 0.00076 0.00004 0.00080 1.93565 A4 1.90997 -0.00001 -0.00033 -0.00005 -0.00039 1.90958 A5 1.90966 0.00001 0.00048 -0.00001 0.00046 1.91012 A6 1.87507 -0.00000 -0.00004 0.00001 -0.00003 1.87505 A7 2.07552 0.00003 -0.00016 0.00020 0.00004 2.07556 A8 2.10435 -0.00001 0.00013 -0.00009 0.00004 2.10439 A9 2.10331 -0.00002 0.00002 -0.00011 -0.00008 2.10323 A10 2.06009 -0.00002 0.00014 -0.00015 -0.00001 2.06008 A11 2.14202 0.00001 -0.00009 0.00007 -0.00002 2.14200 A12 2.08107 0.00001 -0.00004 0.00008 0.00004 2.08110 A13 2.09167 -0.00000 -0.00007 0.00010 0.00003 2.09170 A14 2.08552 -0.00003 0.00009 -0.00019 -0.00010 2.08542 A15 2.10599 0.00003 -0.00002 0.00009 0.00007 2.10606 A16 2.11632 -0.00002 0.00018 -0.00027 -0.00009 2.11623 A17 2.04742 0.00007 -0.00006 0.00034 0.00028 2.04770 A18 2.11738 -0.00005 -0.00011 -0.00006 -0.00017 2.11721 A19 2.07600 0.00002 -0.00009 0.00014 0.00005 2.07605 A20 2.09737 -0.00004 -0.00002 -0.00012 -0.00014 2.09723 A21 2.10979 0.00002 0.00011 -0.00003 0.00008 2.10988 A22 2.10306 0.00000 -0.00005 0.00007 0.00002 2.10308 A23 2.08639 -0.00001 -0.00001 -0.00008 -0.00009 2.08630 A24 2.09373 0.00001 0.00006 0.00001 0.00007 2.09381 A25 2.09823 -0.00001 0.00007 -0.00012 -0.00004 2.09819 A26 2.10354 -0.00001 -0.00016 0.00009 -0.00007 2.10347 A27 2.08142 0.00002 0.00009 0.00003 0.00011 2.08153 A28 2.08419 0.00004 -0.00058 0.00073 0.00015 2.08434 A29 1.91675 0.00006 0.00021 -0.00001 0.00020 1.91696 A30 2.15968 -0.00010 -0.00037 0.00006 -0.00031 2.15936 A31 2.20674 0.00004 0.00016 -0.00005 0.00011 2.20685 A32 1.97675 0.00002 0.00001 0.00008 0.00009 1.97684 A33 1.87566 -0.00001 -0.00060 0.00005 -0.00056 1.87510 A34 1.87139 0.00000 0.00071 -0.00005 0.00066 1.87205 A35 1.94834 -0.00001 -0.00048 0.00000 -0.00048 1.94786 A36 1.94490 -0.00001 0.00041 -0.00004 0.00037 1.94527 A37 1.83941 0.00000 -0.00003 -0.00005 -0.00008 1.83933 A38 1.92268 0.00001 0.00005 -0.00001 0.00004 1.92272 A39 1.94009 -0.00001 0.00001 -0.00001 0.00000 1.94009 A40 1.94133 -0.00001 -0.00007 0.00000 -0.00007 1.94126 A41 1.89122 -0.00000 -0.00010 0.00002 -0.00009 1.89114 A42 1.89045 0.00000 0.00013 0.00000 0.00013 1.89058 A43 1.87628 0.00001 -0.00001 -0.00000 -0.00001 1.87627 D1 -3.14053 0.00001 -0.00535 -0.00005 -0.00541 3.13724 D2 0.00262 0.00000 -0.00605 0.00012 -0.00594 -0.00332 D3 -1.03925 -0.00001 -0.00630 -0.00011 -0.00641 -1.04566 D4 2.10390 -0.00002 -0.00700 0.00006 -0.00693 2.09697 D5 1.04291 -0.00002 -0.00637 -0.00010 -0.00648 1.03643 D6 -2.09713 -0.00002 -0.00707 0.00007 -0.00701 -2.10413 D7 -3.12720 0.00000 0.00170 0.00005 0.00174 -3.12545 D8 0.01307 0.00001 0.00173 0.00048 0.00221 0.01528 D9 0.01284 0.00001 0.00240 -0.00013 0.00227 0.01511 D10 -3.13008 0.00001 0.00243 0.00031 0.00274 -3.12735 D11 -3.13934 -0.00000 -0.00025 0.00025 -0.00000 -3.13934 D12 -0.00319 -0.00000 -0.00005 0.00025 0.00020 -0.00299 D13 0.00354 -0.00001 -0.00029 -0.00016 -0.00045 0.00308 D14 3.13968 -0.00000 -0.00008 -0.00017 -0.00025 3.13943 D15 3.13805 0.00000 0.00006 -0.00022 -0.00016 3.13790 D16 -0.00129 0.00000 0.00019 -0.00017 0.00002 -0.00127 D17 -0.00488 0.00001 0.00010 0.00022 0.00031 -0.00457 D18 3.13896 0.00001 0.00022 0.00027 0.00049 3.13945 D19 0.00188 -0.00000 0.00013 0.00007 0.00020 0.00209 D20 3.07535 0.00000 0.00030 0.00013 0.00043 3.07578 D21 -3.13420 -0.00000 -0.00007 0.00007 0.00000 -3.13419 D22 -0.06073 -0.00000 0.00010 0.00014 0.00023 -0.06050 D23 -0.00592 0.00001 0.00021 -0.00002 0.00019 -0.00573 D24 -3.14073 0.00001 0.00012 0.00014 0.00025 -3.14047 D25 -3.07665 0.00000 0.00005 -0.00011 -0.00006 -3.07671 D26 0.07173 0.00000 -0.00005 0.00006 0.00000 0.07173 D27 2.14042 0.00002 -0.00338 -0.00001 -0.00340 2.13702 D28 -1.06934 0.00002 -0.00321 0.00004 -0.00317 -1.07251 D29 0.00453 -0.00001 -0.00041 0.00008 -0.00033 0.00420 D30 -3.13740 -0.00000 -0.00019 -0.00002 -0.00020 -3.13760 D31 3.13928 -0.00001 -0.00030 -0.00009 -0.00040 3.13889 D32 -0.00264 -0.00001 -0.00008 -0.00018 -0.00027 -0.00291 D33 0.00083 -0.00000 0.00025 -0.00017 0.00008 0.00091 D34 3.14020 -0.00000 0.00013 -0.00022 -0.00010 3.14011 D35 -3.14042 -0.00000 0.00003 -0.00008 -0.00005 -3.14047 D36 -0.00105 -0.00000 -0.00009 -0.00013 -0.00022 -0.00128 D37 -3.12429 0.00001 -0.00151 0.00012 -0.00139 -3.12568 D38 0.01211 0.00001 -0.00091 0.00015 -0.00076 0.01135 D39 -3.11540 -0.00000 -0.00813 -0.00006 -0.00819 -3.12359 D40 -0.95516 -0.00001 -0.00918 0.00003 -0.00915 -0.96431 D41 1.01500 -0.00001 -0.00917 -0.00002 -0.00919 1.00581 D42 0.03156 -0.00000 -0.00875 -0.00009 -0.00884 0.02272 D43 2.19180 -0.00001 -0.00980 -0.00000 -0.00980 2.18201 D44 -2.12122 -0.00001 -0.00978 -0.00006 -0.00984 -2.13106 D45 -3.13379 -0.00000 -0.00182 0.00010 -0.00173 -3.13551 D46 -1.03720 -0.00000 -0.00191 0.00011 -0.00181 -1.03901 D47 1.05297 -0.00001 -0.00197 0.00010 -0.00187 1.05110 D48 1.02949 -0.00000 -0.00068 -0.00002 -0.00070 1.02879 D49 3.12608 -0.00000 -0.00077 -0.00001 -0.00078 3.12530 D50 -1.06694 -0.00001 -0.00082 -0.00002 -0.00084 -1.06778 D51 -1.02201 0.00001 -0.00060 0.00006 -0.00053 -1.02254 D52 1.07458 0.00001 -0.00068 0.00007 -0.00061 1.07397 D53 -3.11844 0.00001 -0.00074 0.00006 -0.00068 -3.11911 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.032370 0.001800 NO RMS Displacement 0.007100 0.001200 NO Predicted change in Energy=-3.339739D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189910 0.402441 -0.306987 2 6 0 -0.009085 0.411255 1.194925 3 6 0 1.153917 0.080336 2.082773 4 6 0 0.944580 0.074718 3.465236 5 6 0 1.989937 -0.222230 4.317445 6 6 0 3.258438 -0.516174 3.828376 7 6 0 3.466341 -0.515179 2.455341 8 6 0 2.423502 -0.219902 1.583763 9 1 0 2.608108 -0.223500 0.517817 10 1 0 4.449401 -0.746385 2.064033 11 1 0 4.064049 -0.747255 4.511604 12 8 0 1.743692 -0.134019 5.688559 13 6 0 1.945476 -1.235618 6.482132 14 6 0 1.594032 -0.907305 7.913232 15 6 0 1.813979 -2.073268 8.869799 16 1 0 1.539269 -1.783518 9.885570 17 1 0 1.211331 -2.935996 8.583945 18 1 0 2.857930 -2.389212 8.873830 19 1 0 2.183118 -0.031853 8.202949 20 1 0 0.552253 -0.572474 7.923126 21 8 0 2.338700 -2.290389 6.069291 22 1 0 -0.036667 0.308648 3.856167 23 8 0 -1.093267 0.680876 1.673248 24 1 0 -0.752664 0.659032 -0.785369 25 1 0 0.955893 1.123690 -0.603395 26 1 0 0.516490 -0.582175 -0.651366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515063 0.000000 3 C 2.596924 1.500118 0.000000 4 C 3.860906 2.485367 1.398234 0.000000 5 C 5.001568 3.761320 2.405044 1.381017 0.000000 6 C 5.230769 4.297895 2.798565 2.415566 1.390930 7 C 4.382635 3.811236 2.416765 2.779774 2.394372 8 C 2.991852 2.543036 1.396782 2.411214 2.767852 9 H 2.630549 2.776885 2.157794 3.397578 3.849586 10 H 5.008473 4.687598 3.397651 3.862816 3.376621 11 H 6.288845 5.378934 3.879819 3.391403 2.148323 12 O 6.216800 4.854101 3.659983 2.371775 1.395841 13 C 7.201207 5.872568 4.659685 3.438086 2.390565 14 C 8.441504 7.031659 5.929872 4.601176 3.681813 15 C 9.642620 8.270435 7.151042 5.880391 4.917441 16 H 10.511299 9.096249 8.031568 6.710245 5.800408 17 H 9.551813 8.203117 7.167063 5.944471 5.116031 18 H 9.959873 8.661869 7.424338 6.243777 5.119557 19 H 8.751028 7.356256 6.207124 4.898087 3.894958 20 H 8.295571 6.822867 5.907443 4.521677 3.897504 21 O 7.247451 6.047348 4.787105 3.783966 2.732742 22 H 4.170370 2.663362 2.148149 1.081848 2.145165 23 O 2.376005 1.215294 2.361820 2.780552 4.160953 24 H 1.087719 2.129757 3.492302 4.614076 5.859794 25 H 1.093064 2.161643 2.888477 4.201694 5.205326 26 H 1.093032 2.161463 2.884571 4.190606 5.195160 6 7 8 9 10 6 C 0.000000 7 C 1.388686 0.000000 8 C 2.413128 1.390810 0.000000 9 H 3.386501 2.139075 1.081819 0.000000 10 H 2.141098 1.083044 2.147583 2.460600 0.000000 11 H 1.081299 2.153910 3.397315 4.283038 2.477721 12 O 2.429152 3.683273 4.161595 5.243262 4.564323 13 C 3.046947 4.364299 5.025357 6.085764 5.101823 14 C 4.428236 5.783413 6.420492 7.495872 6.510926 15 C 5.470552 6.804645 7.542732 8.591151 7.417851 16 H 6.422717 7.780141 8.493925 9.556719 8.409576 17 H 5.715034 6.964568 7.605858 8.623864 7.601891 18 H 5.396784 6.714102 7.618381 8.635721 7.183662 19 H 4.530757 5.908913 6.626218 7.699259 6.582772 20 H 4.908521 6.196116 6.619169 7.693304 7.038962 21 O 3.002574 4.181337 4.941060 5.929880 4.783419 22 H 3.396883 3.861615 3.390518 4.292155 4.944658 23 O 5.001484 4.778310 3.631401 3.981595 5.736807 24 H 6.225487 5.448025 4.058736 3.711057 6.095553 25 H 5.256564 4.283003 2.956818 2.408703 4.776709 26 H 5.252687 4.284593 2.960360 2.422912 4.782065 11 12 13 14 15 11 H 0.000000 12 O 2.673077 0.000000 13 C 2.934252 1.372587 0.000000 14 C 4.206860 2.359987 1.509751 0.000000 15 C 5.080845 3.726380 2.533752 1.524095 0.000000 16 H 6.027261 4.514149 3.471108 2.158904 1.091427 17 H 5.432545 4.064202 2.801405 2.170692 1.090503 18 H 4.814537 4.058741 2.807770 2.171690 1.090720 19 H 4.204251 2.554543 2.113465 1.094246 2.179065 20 H 4.899158 2.570031 2.111230 1.094310 2.177274 21 O 2.790069 2.269124 1.199002 2.422306 2.857502 22 H 4.284904 2.592931 3.634465 4.538446 5.851061 23 O 6.057535 4.983484 6.002688 6.977198 8.235759 24 H 7.296320 6.983728 7.980365 9.144727 10.357382 25 H 6.270908 6.464607 7.533280 8.778673 10.034852 26 H 6.266473 6.473138 7.304504 8.638237 9.724166 16 17 18 19 20 16 H 0.000000 17 H 1.769174 0.000000 18 H 1.768997 1.759061 0.000000 19 H 2.512785 3.086029 2.542163 0.000000 20 H 2.508389 2.541122 3.085534 1.740774 0.000000 21 O 3.931920 2.830416 2.853911 3.110898 3.095048 22 H 6.573768 5.868313 6.390155 4.892637 4.202779 23 O 8.969153 8.133306 8.768454 7.340277 6.583281 24 H 11.184272 10.225729 10.753060 9.480822 8.891416 25 H 10.900027 10.047563 10.284748 8.966218 8.702957 26 H 10.654404 9.555848 9.973820 9.026593 8.574571 21 22 23 24 25 21 O 0.000000 22 H 4.158759 0.000000 23 O 6.319177 2.453588 0.000000 24 H 8.077250 4.709488 2.482194 0.000000 25 H 7.621865 4.640815 3.094875 1.779940 0.000000 26 H 7.169775 4.627894 3.096845 1.780254 1.762201 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 4.598136 -0.370090 0.386462 2 6 0 3.218610 -0.934587 0.115050 3 6 0 2.065602 0.011984 -0.042844 4 6 0 0.797360 -0.529814 -0.273223 5 6 0 -0.290130 0.307424 -0.426872 6 6 0 -0.151715 1.689815 -0.359631 7 6 0 1.106694 2.228796 -0.126482 8 6 0 2.211582 1.399091 0.032154 9 1 0 3.182868 1.840389 0.211576 10 1 0 1.224709 3.303834 -0.068593 11 1 0 -1.015411 2.328879 -0.481426 12 8 0 -1.516149 -0.284643 -0.734616 13 6 0 -2.591205 -0.078639 0.093522 14 6 0 -3.791290 -0.831709 -0.428042 15 6 0 -5.040731 -0.636654 0.422675 16 1 0 -5.872921 -1.206066 0.005013 17 1 0 -4.875520 -0.971456 1.447277 18 1 0 -5.330520 0.414068 0.463614 19 1 0 -3.954211 -0.513191 -1.462149 20 1 0 -3.510215 -1.887472 -0.490288 21 8 0 -2.550394 0.600415 1.080854 22 1 0 0.680052 -1.603561 -0.334059 23 8 0 3.048004 -2.134668 0.027638 24 1 0 5.301454 -1.195066 0.475296 25 1 0 4.915172 0.291942 -0.423471 26 1 0 4.605368 0.215158 1.309584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6669941 0.3143355 0.2777899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.8179956608 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= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000976 -0.000040 0.000120 Ang= -0.11 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) = -652.287869410 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000008189 -0.000018528 0.000002982 2 6 -0.000017835 -0.000005749 -0.000000659 3 6 0.000047408 0.000003342 -0.000020001 4 6 0.000010967 -0.000012644 0.000052040 5 6 -0.000084372 -0.000004139 0.000062184 6 6 -0.000005922 -0.000002996 -0.000070843 7 6 0.000024704 -0.000004913 0.000054221 8 6 -0.000033903 0.000005455 -0.000003949 9 1 -0.000002439 0.000002769 0.000001970 10 1 0.000000970 -0.000001336 0.000003286 11 1 0.000007512 -0.000012588 0.000029707 12 8 0.000031685 0.000015551 -0.000067708 13 6 0.000018606 -0.000002423 0.000016547 14 6 -0.000006026 -0.000003916 -0.000022243 15 6 0.000001838 -0.000003168 0.000005763 16 1 0.000000420 0.000000511 -0.000002040 17 1 -0.000001389 0.000000297 -0.000000531 18 1 0.000000883 0.000000968 -0.000000546 19 1 0.000003241 -0.000000554 0.000001170 20 1 -0.000000113 0.000001152 0.000002301 21 8 0.000008441 0.000012993 -0.000015929 22 1 -0.000005032 -0.000000061 -0.000018625 23 8 0.000008295 0.000012221 -0.000008423 24 1 0.000001544 0.000004938 0.000000996 25 1 -0.000006201 0.000007803 -0.000004400 26 1 0.000004907 0.000005015 0.000002729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084372 RMS 0.000021725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090170 RMS 0.000017742 Search for a local minimum. Step number 21 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 11 12 13 14 15 16 17 18 19 20 21 DE= -5.36D-07 DEPred=-3.34D-09 R= 1.60D+02 Trust test= 1.60D+02 RLast= 2.85D-02 DXMaxT set to 8.10D-01 ITU= 0 1 0 1 1 1 1 0 1 1 -1 1 1 1 1 1 1 -1 0 1 ITU= 0 Eigenvalues --- 0.00066 0.00138 0.00213 0.00450 0.00687 Eigenvalues --- 0.01717 0.02064 0.02129 0.02186 0.02201 Eigenvalues --- 0.02223 0.02236 0.02239 0.02274 0.02604 Eigenvalues --- 0.03535 0.03711 0.05054 0.05245 0.05570 Eigenvalues --- 0.05640 0.06840 0.07210 0.09716 0.13309 Eigenvalues --- 0.15063 0.15909 0.15972 0.16000 0.16004 Eigenvalues --- 0.16006 0.16011 0.16021 0.16044 0.16296 Eigenvalues --- 0.21964 0.22089 0.22137 0.23777 0.24606 Eigenvalues --- 0.24983 0.25058 0.25182 0.25409 0.27580 Eigenvalues --- 0.28512 0.30011 0.30859 0.32356 0.32778 Eigenvalues --- 0.34248 0.34309 0.34327 0.34472 0.34657 Eigenvalues --- 0.34728 0.34754 0.35080 0.35647 0.35783 Eigenvalues --- 0.35883 0.36087 0.42415 0.42839 0.45141 Eigenvalues --- 0.46733 0.47263 0.48164 0.50184 0.52994 Eigenvalues --- 0.97495 1.05946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.61232146D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40460 -0.27053 -0.30642 0.12616 0.04302 RFO-DIIS coefs: 0.00318 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00546579 RMS(Int)= 0.00001335 Iteration 2 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 -0.00000 0.00001 -0.00002 -0.00001 2.86305 R2 2.05549 -0.00000 -0.00001 0.00001 -0.00001 2.05548 R3 2.06559 0.00000 0.00008 -0.00002 0.00006 2.06565 R4 2.06553 -0.00000 -0.00008 0.00001 -0.00006 2.06547 R5 2.83481 0.00002 0.00005 0.00000 0.00005 2.83487 R6 2.29657 -0.00001 -0.00000 -0.00000 -0.00000 2.29657 R7 2.64228 0.00002 -0.00004 0.00006 0.00002 2.64229 R8 2.63954 -0.00002 0.00005 -0.00007 -0.00002 2.63951 R9 2.60974 -0.00003 0.00008 -0.00007 0.00001 2.60976 R10 2.04440 -0.00000 0.00000 0.00000 0.00000 2.04440 R11 2.62848 0.00000 0.00007 0.00006 0.00014 2.62861 R12 2.63776 -0.00009 -0.00022 -0.00007 -0.00029 2.63747 R13 2.62424 -0.00005 -0.00001 -0.00008 -0.00008 2.62415 R14 2.04336 0.00003 -0.00004 0.00001 -0.00003 2.04333 R15 2.62825 0.00002 -0.00004 0.00006 0.00002 2.62827 R16 2.04666 -0.00000 -0.00000 0.00000 0.00000 2.04666 R17 2.04434 -0.00000 -0.00002 0.00001 -0.00001 2.04434 R18 2.59381 -0.00001 -0.00006 0.00003 -0.00004 2.59378 R19 2.85302 -0.00002 0.00004 -0.00011 -0.00008 2.85294 R20 2.26578 -0.00000 0.00004 -0.00001 0.00004 2.26582 R21 2.88012 0.00000 0.00002 -0.00002 0.00001 2.88013 R22 2.06782 0.00000 0.00002 0.00001 0.00003 2.06786 R23 2.06795 0.00000 -0.00003 0.00001 -0.00002 2.06793 R24 2.06250 -0.00000 0.00000 -0.00002 -0.00001 2.06249 R25 2.06075 0.00000 -0.00000 0.00001 0.00001 2.06076 R26 2.06116 0.00000 -0.00001 0.00001 -0.00000 2.06116 A1 1.89736 -0.00000 0.00001 -0.00003 -0.00002 1.89735 A2 1.93587 0.00000 -0.00047 0.00013 -0.00033 1.93554 A3 1.93565 0.00000 0.00041 -0.00007 0.00035 1.93600 A4 1.90958 -0.00001 -0.00018 -0.00004 -0.00022 1.90936 A5 1.91012 0.00000 0.00028 -0.00005 0.00022 1.91034 A6 1.87505 0.00000 -0.00005 0.00005 -0.00000 1.87504 A7 2.07556 0.00001 0.00001 0.00002 0.00003 2.07559 A8 2.10439 -0.00001 0.00001 -0.00006 -0.00005 2.10434 A9 2.10323 0.00000 -0.00002 0.00004 0.00002 2.10325 A10 2.06008 -0.00001 -0.00000 -0.00007 -0.00007 2.06001 A11 2.14200 0.00001 -0.00003 0.00004 0.00001 2.14202 A12 2.08110 0.00001 0.00003 0.00003 0.00005 2.08116 A13 2.09170 -0.00002 0.00004 -0.00003 0.00001 2.09171 A14 2.08542 -0.00001 -0.00007 -0.00004 -0.00011 2.08531 A15 2.10606 0.00003 0.00003 0.00006 0.00009 2.10615 A16 2.11623 0.00001 -0.00009 0.00000 -0.00008 2.11614 A17 2.04770 0.00006 -0.00062 0.00004 -0.00058 2.04712 A18 2.11721 -0.00007 0.00070 -0.00005 0.00065 2.11785 A19 2.07605 0.00002 0.00001 0.00002 0.00003 2.07608 A20 2.09723 -0.00003 0.00000 -0.00000 0.00000 2.09724 A21 2.10988 0.00001 -0.00002 -0.00002 -0.00003 2.10984 A22 2.10308 -0.00001 0.00006 -0.00002 0.00005 2.10313 A23 2.08630 0.00000 -0.00014 0.00004 -0.00010 2.08620 A24 2.09381 0.00001 0.00008 -0.00002 0.00005 2.09386 A25 2.09819 0.00000 -0.00005 -0.00000 -0.00006 2.09813 A26 2.10347 -0.00000 -0.00008 0.00006 -0.00002 2.10345 A27 2.08153 0.00000 0.00013 -0.00005 0.00008 2.08161 A28 2.08434 -0.00009 0.00073 -0.00002 0.00071 2.08505 A29 1.91696 0.00001 0.00006 -0.00013 -0.00008 1.91688 A30 2.15936 -0.00003 -0.00003 0.00017 0.00014 2.15950 A31 2.20685 0.00002 -0.00003 -0.00004 -0.00007 2.20679 A32 1.97684 0.00000 0.00007 -0.00007 -0.00000 1.97683 A33 1.87510 -0.00000 -0.00012 0.00000 -0.00012 1.87498 A34 1.87205 0.00000 0.00012 0.00001 0.00013 1.87218 A35 1.94786 -0.00000 -0.00012 0.00003 -0.00009 1.94776 A36 1.94527 -0.00000 0.00005 0.00003 0.00008 1.94535 A37 1.83933 0.00000 -0.00000 0.00001 0.00001 1.83934 A38 1.92272 -0.00000 0.00005 -0.00008 -0.00003 1.92269 A39 1.94009 -0.00000 -0.00002 0.00002 0.00000 1.94009 A40 1.94126 -0.00000 -0.00005 0.00004 -0.00001 1.94125 A41 1.89114 0.00000 -0.00001 0.00000 -0.00001 1.89113 A42 1.89058 0.00000 0.00002 0.00001 0.00002 1.89061 A43 1.87627 0.00000 0.00001 0.00001 0.00002 1.87629 D1 3.13724 0.00000 -0.00264 -0.00004 -0.00267 3.13457 D2 -0.00332 -0.00000 -0.00295 0.00008 -0.00288 -0.00619 D3 -1.04566 -0.00001 -0.00314 -0.00002 -0.00316 -1.04882 D4 2.09697 -0.00001 -0.00346 0.00010 -0.00336 2.09361 D5 1.03643 -0.00000 -0.00324 0.00008 -0.00315 1.03327 D6 -2.10413 -0.00001 -0.00355 0.00020 -0.00336 -2.10749 D7 -3.12545 0.00001 0.00048 0.00062 0.00110 -3.12435 D8 0.01528 0.00000 0.00049 0.00055 0.00104 0.01631 D9 0.01511 0.00001 0.00080 0.00051 0.00131 0.01641 D10 -3.12735 0.00000 0.00080 0.00043 0.00124 -3.12611 D11 -3.13934 0.00000 -0.00007 0.00009 0.00002 -3.13932 D12 -0.00299 -0.00000 0.00002 -0.00010 -0.00008 -0.00308 D13 0.00308 0.00000 -0.00008 0.00017 0.00008 0.00317 D14 3.13943 -0.00000 0.00001 -0.00003 -0.00002 3.13941 D15 3.13790 0.00000 0.00016 -0.00016 -0.00000 3.13789 D16 -0.00127 0.00000 0.00029 -0.00013 0.00017 -0.00110 D17 -0.00457 -0.00000 0.00016 -0.00023 -0.00007 -0.00464 D18 3.13945 -0.00000 0.00030 -0.00020 0.00010 3.13955 D19 0.00209 -0.00001 -0.00010 0.00002 -0.00008 0.00201 D20 3.07578 -0.00001 -0.00014 -0.00018 -0.00031 3.07547 D21 -3.13419 -0.00000 -0.00020 0.00022 0.00002 -3.13417 D22 -0.06050 -0.00001 -0.00023 0.00002 -0.00021 -0.06071 D23 -0.00573 0.00000 0.00020 -0.00014 0.00007 -0.00566 D24 -3.14047 0.00001 0.00048 -0.00019 0.00029 -3.14018 D25 -3.07671 0.00000 0.00029 0.00006 0.00036 -3.07636 D26 0.07173 0.00001 0.00057 0.00001 0.00058 0.07232 D27 2.13702 0.00003 0.01013 0.00016 0.01029 2.14731 D28 -1.07251 0.00003 0.01006 -0.00003 0.01003 -1.06248 D29 0.00420 -0.00000 -0.00012 0.00007 -0.00005 0.00414 D30 -3.13760 0.00000 -0.00005 0.00003 -0.00002 -3.13762 D31 3.13889 -0.00000 -0.00040 0.00012 -0.00028 3.13861 D32 -0.00291 -0.00000 -0.00033 0.00008 -0.00025 -0.00316 D33 0.00091 -0.00000 -0.00006 0.00012 0.00006 0.00097 D34 3.14011 -0.00000 -0.00020 0.00009 -0.00011 3.14000 D35 -3.14047 -0.00000 -0.00013 0.00015 0.00002 -3.14045 D36 -0.00128 -0.00000 -0.00027 0.00013 -0.00015 -0.00142 D37 -3.12568 0.00001 -0.00011 -0.00015 -0.00026 -3.12594 D38 0.01135 0.00001 -0.00012 -0.00013 -0.00025 0.01110 D39 -3.12359 0.00000 -0.00146 0.00004 -0.00142 -3.12501 D40 -0.96431 -0.00000 -0.00166 0.00003 -0.00163 -0.96594 D41 1.00581 -0.00000 -0.00166 0.00004 -0.00162 1.00419 D42 0.02272 -0.00000 -0.00145 0.00001 -0.00144 0.02128 D43 2.18201 -0.00000 -0.00164 -0.00000 -0.00165 2.18036 D44 -2.13106 -0.00000 -0.00165 0.00001 -0.00163 -2.13270 D45 -3.13551 -0.00000 -0.00025 -0.00002 -0.00028 -3.13579 D46 -1.03901 -0.00000 -0.00025 -0.00005 -0.00031 -1.03931 D47 1.05110 -0.00000 -0.00028 -0.00000 -0.00028 1.05082 D48 1.02879 0.00000 -0.00005 0.00001 -0.00005 1.02874 D49 3.12530 -0.00000 -0.00005 -0.00002 -0.00008 3.12522 D50 -1.06778 0.00000 -0.00008 0.00003 -0.00005 -1.06783 D51 -1.02254 0.00000 -0.00000 -0.00004 -0.00005 -1.02259 D52 1.07397 0.00000 -0.00000 -0.00007 -0.00008 1.07389 D53 -3.11911 0.00000 -0.00003 -0.00002 -0.00005 -3.11916 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.020576 0.001800 NO RMS Displacement 0.005466 0.001200 NO Predicted change in Energy=-3.217341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191526 0.405804 -0.308791 2 6 0 -0.008606 0.414665 1.192965 3 6 0 1.152935 0.080798 2.081669 4 6 0 0.942052 0.073998 3.463901 5 6 0 1.985963 -0.225624 4.316958 6 6 0 3.254527 -0.521227 3.828852 7 6 0 3.463893 -0.519061 2.456085 8 6 0 2.422513 -0.221077 1.583665 9 1 0 2.608244 -0.223697 0.517916 10 1 0 4.447011 -0.751529 2.065669 11 1 0 4.058968 -0.754669 4.512634 12 8 0 1.737698 -0.137927 5.687586 13 6 0 1.947524 -1.236406 6.483360 14 6 0 1.592066 -0.908203 7.913451 15 6 0 1.818519 -2.071186 8.872131 16 1 0 1.540835 -1.781566 9.887123 17 1 0 1.221750 -2.938249 8.587039 18 1 0 2.864486 -2.380355 8.877779 19 1 0 2.175173 -0.028516 8.202500 20 1 0 0.548151 -0.580079 7.921597 21 8 0 2.349588 -2.288825 6.072983 22 1 0 -0.039256 0.309230 3.853899 23 8 0 -1.092496 0.686884 1.670474 24 1 0 -0.750775 0.662052 -0.787886 25 1 0 0.957217 1.127748 -0.604383 26 1 0 0.519155 -0.578438 -0.653133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515058 0.000000 3 C 2.596967 1.500147 0.000000 4 C 3.860905 2.485348 1.398242 0.000000 5 C 5.001626 3.761330 2.405066 1.381025 0.000000 6 C 5.230818 4.297887 2.798530 2.415579 1.391002 7 C 4.382728 3.811242 2.416722 2.779765 2.394417 8 C 2.991935 2.543060 1.396769 2.411248 2.767939 9 H 2.630635 2.776887 2.157769 3.397594 3.849670 10 H 5.008656 4.687659 3.397641 3.862808 3.376631 11 H 6.288875 5.378913 3.879771 3.391415 2.148379 12 O 6.216335 4.853509 3.659566 2.371232 1.395688 13 C 7.205116 5.877139 4.662754 3.441695 2.390911 14 C 8.443541 7.033993 5.931326 4.602796 3.681824 15 C 9.647378 8.275713 7.154327 5.883788 4.917696 16 H 10.514841 9.100142 8.033926 6.712633 5.800503 17 H 9.559280 8.211464 7.172113 5.949656 5.116244 18 H 9.964962 8.667362 7.427906 6.247374 5.120133 19 H 8.750175 7.355194 6.206568 4.897491 3.895136 20 H 8.296893 6.824513 5.908238 4.522613 3.896968 21 O 7.255708 6.056774 4.793503 3.790963 2.733614 22 H 4.170201 2.663199 2.148092 1.081849 2.145227 23 O 2.375964 1.215292 2.361860 2.780538 4.160944 24 H 1.087716 2.129738 3.492322 4.614018 5.859789 25 H 1.093097 2.161425 2.889513 4.202564 5.206681 26 H 1.092998 2.161681 2.883646 4.189807 5.194017 6 7 8 9 10 6 C 0.000000 7 C 1.388643 0.000000 8 C 2.413131 1.390821 0.000000 9 H 3.386518 2.139130 1.081816 0.000000 10 H 2.140998 1.083045 2.147627 2.460734 0.000000 11 H 1.081285 2.153838 3.397288 4.283026 2.477544 12 O 2.429523 3.683424 4.161496 5.243157 4.564555 13 C 3.044035 4.362671 5.026282 6.086761 5.098876 14 C 4.426904 5.782561 6.420901 7.496340 6.509363 15 C 5.468012 6.803087 7.543834 8.592426 7.414741 16 H 6.420891 7.778972 8.494698 9.557634 8.407258 17 H 5.710913 6.961916 7.607371 8.625654 7.596863 18 H 5.394456 6.712813 7.619837 8.637369 7.180690 19 H 4.531729 5.909545 6.626253 7.699252 6.583669 20 H 4.906985 6.194925 6.619025 7.693210 7.037215 21 O 2.996572 4.178001 4.943164 5.932152 4.777136 22 H 3.396953 3.861606 3.390500 4.292092 4.944650 23 O 5.001473 4.778302 3.631420 3.981586 5.736841 24 H 6.225501 5.448101 4.058809 3.711156 6.095733 25 H 5.258357 4.285075 2.958712 2.410777 4.779071 26 H 5.251069 4.282784 2.958673 2.421051 4.780157 11 12 13 14 15 11 H 0.000000 12 O 2.673795 0.000000 13 C 2.928144 1.372567 0.000000 14 C 4.204133 2.359875 1.509711 0.000000 15 C 5.075238 3.726305 2.533718 1.524099 0.000000 16 H 6.023342 4.514025 3.471052 2.158882 1.091421 17 H 5.423892 4.063845 2.801515 2.170701 1.090509 18 H 4.808756 4.058998 2.807611 2.171684 1.090718 19 H 4.206078 2.555024 2.113354 1.094263 2.179015 20 H 4.896667 2.569305 2.111288 1.094299 2.177326 21 O 2.776743 2.269207 1.199020 2.422246 2.857381 22 H 4.285003 2.592281 3.640103 4.541290 5.856650 23 O 6.057518 4.982720 6.008713 6.980396 8.242864 24 H 7.296317 6.983136 7.984734 9.147014 10.362807 25 H 6.272816 6.465288 7.536977 8.780752 10.038890 26 H 6.264701 6.471755 7.307714 8.639805 9.728684 16 17 18 19 20 16 H 0.000000 17 H 1.769167 0.000000 18 H 1.769005 1.759079 0.000000 19 H 2.512672 3.086005 2.542105 0.000000 20 H 2.508443 2.541164 3.085561 1.740784 0.000000 21 O 3.931801 2.830945 2.853135 3.110347 3.095539 22 H 6.577834 5.876978 6.395698 4.891635 4.205006 23 O 8.974463 8.144703 8.775586 7.338720 6.585852 24 H 11.188322 10.234365 10.758784 9.479720 8.892985 25 H 10.903046 10.054081 10.288627 8.965575 8.704960 26 H 10.657783 9.562590 9.979267 9.025909 8.574779 21 22 23 24 25 21 O 0.000000 22 H 4.169028 0.000000 23 O 6.331261 2.453423 0.000000 24 H 8.086498 4.709237 2.482121 0.000000 25 H 7.628819 4.641035 3.093647 1.779826 0.000000 26 H 7.177503 4.627431 3.098001 1.780364 1.762199 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 4.600424 -0.365209 0.385413 2 6 0 3.221613 -0.932365 0.115943 3 6 0 2.066891 0.012068 -0.042502 4 6 0 0.799178 -0.532321 -0.269714 5 6 0 -0.289897 0.302788 -0.423784 6 6 0 -0.153521 1.685616 -0.359957 7 6 0 1.104338 2.227106 -0.129943 8 6 0 2.210806 1.399560 0.029054 9 1 0 3.181686 1.842777 0.205901 10 1 0 1.220635 3.302474 -0.074767 11 1 0 -1.018409 2.323046 -0.481740 12 8 0 -1.514840 -0.292633 -0.728637 13 6 0 -2.593023 -0.077815 0.093138 14 6 0 -3.790918 -0.836809 -0.424745 15 6 0 -5.043136 -0.634354 0.420144 16 1 0 -5.873675 -1.208218 0.005313 17 1 0 -4.880976 -0.959285 1.448411 18 1 0 -5.333615 0.416545 0.450129 19 1 0 -3.950874 -0.528292 -1.462359 20 1 0 -3.508980 -1.892920 -0.476029 21 8 0 -2.556207 0.611987 1.073173 22 1 0 0.683637 -1.606409 -0.327871 23 8 0 3.052995 -2.132852 0.030299 24 1 0 5.304656 -1.189025 0.477662 25 1 0 4.916774 0.293545 -0.427499 26 1 0 4.607031 0.224156 1.305876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6705978 0.3140757 0.2775207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7794938673 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= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001570 0.000074 -0.000217 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) = -652.287869682 A.U. after 11 cycles NFock= 11 Conv=0.11D-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 0.000006064 0.000004100 0.000002475 2 6 -0.000000364 -0.000002727 0.000003324 3 6 0.000018690 -0.000008258 -0.000021743 4 6 0.000005021 -0.000003091 0.000019813 5 6 -0.000038104 0.000014181 0.000017794 6 6 0.000017252 -0.000002692 -0.000021472 7 6 0.000010399 -0.000003279 0.000026882 8 6 -0.000030442 0.000011611 -0.000007123 9 1 0.000001352 -0.000002326 -0.000000608 10 1 -0.000001077 0.000000800 -0.000002008 11 1 -0.000000052 0.000001428 0.000000329 12 8 0.000016844 -0.000010351 -0.000022532 13 6 0.000001837 -0.000011258 0.000008465 14 6 0.000003258 -0.000000310 -0.000003055 15 6 -0.000000896 -0.000000249 0.000002379 16 1 0.000000365 -0.000000563 0.000001650 17 1 0.000000747 0.000000615 0.000000348 18 1 -0.000000749 -0.000000073 -0.000000123 19 1 -0.000001332 0.000000392 0.000000653 20 1 0.000000087 0.000000302 0.000001244 21 8 -0.000004555 0.000009102 0.000002242 22 1 0.000001109 0.000001685 -0.000006042 23 8 -0.000000342 0.000003510 0.000000439 24 1 -0.000001223 0.000000815 -0.000000883 25 1 -0.000002919 -0.000001147 -0.000002956 26 1 -0.000000970 -0.000002217 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038104 RMS 0.000009757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027188 RMS 0.000005064 Search for a local minimum. Step number 22 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.72D-07 DEPred=-3.22D-07 R= 8.46D-01 Trust test= 8.46D-01 RLast= 1.70D-02 DXMaxT set to 8.10D-01 ITU= 0 0 1 0 1 1 1 1 0 1 1 -1 1 1 1 1 1 1 -1 0 ITU= 1 0 Eigenvalues --- 0.00065 0.00128 0.00225 0.00450 0.00677 Eigenvalues --- 0.01718 0.02032 0.02119 0.02150 0.02195 Eigenvalues --- 0.02223 0.02227 0.02238 0.02273 0.02604 Eigenvalues --- 0.03521 0.03708 0.05049 0.05244 0.05571 Eigenvalues --- 0.05640 0.06859 0.07208 0.09720 0.13305 Eigenvalues --- 0.14828 0.15451 0.15963 0.16000 0.16004 Eigenvalues --- 0.16006 0.16011 0.16018 0.16035 0.16129 Eigenvalues --- 0.21451 0.21995 0.22159 0.23696 0.24609 Eigenvalues --- 0.24954 0.25067 0.25165 0.25417 0.27604 Eigenvalues --- 0.28695 0.30013 0.30860 0.32370 0.32909 Eigenvalues --- 0.34247 0.34325 0.34358 0.34472 0.34659 Eigenvalues --- 0.34731 0.34755 0.35082 0.35646 0.35786 Eigenvalues --- 0.35892 0.36068 0.42256 0.42741 0.45672 Eigenvalues --- 0.46462 0.47212 0.47586 0.50273 0.53488 Eigenvalues --- 0.97496 1.05854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.54016476D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07286 -0.04511 -0.06880 0.04106 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045609 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00000 -0.00000 0.00000 0.00000 2.86305 R2 2.05548 0.00000 -0.00000 0.00001 0.00000 2.05549 R3 2.06565 -0.00000 0.00000 -0.00001 -0.00000 2.06565 R4 2.06547 0.00000 -0.00000 0.00001 0.00000 2.06547 R5 2.83487 -0.00000 0.00001 -0.00001 0.00000 2.83487 R6 2.29657 0.00000 -0.00000 0.00000 -0.00000 2.29657 R7 2.64229 0.00002 0.00000 0.00004 0.00004 2.64233 R8 2.63951 -0.00002 -0.00001 -0.00004 -0.00005 2.63947 R9 2.60976 -0.00001 0.00000 -0.00002 -0.00002 2.60974 R10 2.04440 -0.00000 -0.00000 -0.00001 -0.00001 2.04439 R11 2.62861 0.00002 0.00001 0.00003 0.00004 2.62865 R12 2.63747 -0.00001 -0.00001 -0.00002 -0.00003 2.63744 R13 2.62415 -0.00001 -0.00001 -0.00003 -0.00004 2.62412 R14 2.04333 -0.00000 0.00000 0.00000 0.00001 2.04334 R15 2.62827 0.00002 0.00000 0.00003 0.00004 2.62831 R16 2.04666 -0.00000 -0.00000 -0.00000 -0.00000 2.04666 R17 2.04434 0.00000 -0.00000 0.00000 0.00000 2.04434 R18 2.59378 0.00001 0.00001 0.00001 0.00002 2.59380 R19 2.85294 0.00000 -0.00001 0.00001 0.00000 2.85294 R20 2.26582 -0.00001 0.00000 -0.00001 -0.00001 2.26581 R21 2.88013 0.00000 0.00000 0.00001 0.00001 2.88014 R22 2.06786 -0.00000 -0.00000 -0.00000 -0.00000 2.06785 R23 2.06793 0.00000 0.00001 -0.00000 0.00000 2.06793 R24 2.06249 0.00000 -0.00000 0.00001 0.00000 2.06249 R25 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R26 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 A1 1.89735 -0.00000 -0.00000 -0.00000 -0.00001 1.89734 A2 1.93554 0.00001 -0.00001 0.00004 0.00003 1.93557 A3 1.93600 -0.00000 0.00002 -0.00002 -0.00000 1.93600 A4 1.90936 -0.00000 -0.00002 -0.00001 -0.00003 1.90933 A5 1.91034 -0.00000 0.00002 -0.00002 0.00001 1.91035 A6 1.87504 -0.00000 0.00000 0.00000 0.00000 1.87505 A7 2.07559 -0.00000 0.00001 -0.00001 -0.00000 2.07559 A8 2.10434 0.00000 -0.00000 0.00000 0.00000 2.10435 A9 2.10325 0.00000 -0.00001 0.00001 0.00000 2.10325 A10 2.06001 -0.00000 -0.00001 -0.00000 -0.00002 2.06000 A11 2.14202 -0.00000 -0.00000 -0.00000 -0.00001 2.14201 A12 2.08116 0.00000 0.00002 0.00001 0.00002 2.08118 A13 2.09171 0.00000 -0.00001 0.00000 -0.00001 2.09171 A14 2.08531 -0.00001 -0.00004 -0.00002 -0.00005 2.08526 A15 2.10615 0.00001 0.00005 0.00001 0.00006 2.10621 A16 2.11614 -0.00001 -0.00001 -0.00001 -0.00002 2.11612 A17 2.04712 0.00002 0.00006 0.00006 0.00012 2.04724 A18 2.11785 -0.00001 -0.00005 -0.00005 -0.00010 2.11775 A19 2.07608 0.00000 0.00002 0.00001 0.00003 2.07611 A20 2.09724 -0.00000 -0.00005 0.00000 -0.00005 2.09719 A21 2.10984 -0.00000 0.00003 -0.00001 0.00002 2.10986 A22 2.10313 0.00000 -0.00001 -0.00000 -0.00001 2.10312 A23 2.08620 0.00000 -0.00000 0.00002 0.00002 2.08622 A24 2.09386 -0.00000 0.00001 -0.00002 -0.00001 2.09385 A25 2.09813 -0.00000 -0.00001 -0.00000 -0.00001 2.09812 A26 2.10345 0.00000 -0.00001 0.00002 0.00001 2.10346 A27 2.08161 -0.00000 0.00001 -0.00002 -0.00000 2.08161 A28 2.08505 0.00003 -0.00001 0.00002 0.00001 2.08506 A29 1.91688 -0.00000 0.00001 0.00001 0.00002 1.91690 A30 2.15950 -0.00000 -0.00002 -0.00002 -0.00004 2.15947 A31 2.20679 0.00000 0.00001 0.00001 0.00002 2.20681 A32 1.97683 0.00000 0.00000 0.00003 0.00003 1.97686 A33 1.87498 -0.00000 0.00003 0.00000 0.00003 1.87501 A34 1.87218 -0.00000 -0.00002 0.00000 -0.00002 1.87217 A35 1.94776 -0.00000 0.00001 -0.00000 0.00001 1.94777 A36 1.94535 -0.00000 -0.00001 -0.00001 -0.00003 1.94533 A37 1.83934 0.00000 -0.00000 -0.00001 -0.00002 1.83932 A38 1.92269 0.00000 -0.00000 0.00002 0.00001 1.92270 A39 1.94009 -0.00000 -0.00000 0.00000 -0.00000 1.94009 A40 1.94125 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A41 1.89113 -0.00000 0.00001 -0.00000 0.00000 1.89113 A42 1.89061 -0.00000 -0.00000 -0.00000 -0.00000 1.89060 A43 1.87629 -0.00000 0.00000 -0.00001 -0.00000 1.87629 D1 3.13457 -0.00000 -0.00024 0.00004 -0.00019 3.13437 D2 -0.00619 -0.00000 -0.00025 0.00006 -0.00019 -0.00639 D3 -1.04882 -0.00000 -0.00028 0.00006 -0.00022 -1.04904 D4 2.09361 -0.00000 -0.00030 0.00008 -0.00022 2.09339 D5 1.03327 0.00000 -0.00027 0.00008 -0.00020 1.03307 D6 -2.10749 0.00000 -0.00029 0.00009 -0.00020 -2.10769 D7 -3.12435 0.00000 0.00022 0.00022 0.00043 -3.12392 D8 0.01631 0.00000 0.00023 0.00028 0.00051 0.01683 D9 0.01641 0.00000 0.00023 0.00020 0.00043 0.01684 D10 -3.12611 0.00000 0.00025 0.00026 0.00051 -3.12560 D11 -3.13932 0.00000 -0.00001 0.00005 0.00004 -3.13928 D12 -0.00308 0.00000 -0.00001 0.00004 0.00003 -0.00305 D13 0.00317 -0.00000 -0.00003 -0.00001 -0.00004 0.00313 D14 3.13941 -0.00000 -0.00002 -0.00003 -0.00005 3.13936 D15 3.13789 -0.00000 0.00001 -0.00010 -0.00009 3.13781 D16 -0.00110 -0.00000 0.00003 -0.00010 -0.00007 -0.00117 D17 -0.00464 -0.00000 0.00002 -0.00003 -0.00001 -0.00464 D18 3.13955 -0.00000 0.00005 -0.00003 0.00001 3.13956 D19 0.00201 0.00000 0.00001 0.00005 0.00006 0.00206 D20 3.07547 -0.00000 0.00003 0.00001 0.00004 3.07551 D21 -3.13417 0.00000 -0.00000 0.00007 0.00007 -3.13411 D22 -0.06071 0.00000 0.00002 0.00003 0.00005 -0.06066 D23 -0.00566 -0.00000 0.00002 -0.00005 -0.00002 -0.00569 D24 -3.14018 -0.00000 0.00003 -0.00008 -0.00005 -3.14023 D25 -3.07636 -0.00000 -0.00000 -0.00001 -0.00002 -3.07637 D26 0.07232 -0.00000 0.00001 -0.00005 -0.00004 0.07227 D27 2.14731 -0.00000 -0.00082 0.00003 -0.00079 2.14653 D28 -1.06248 -0.00000 -0.00080 -0.00000 -0.00080 -1.06328 D29 0.00414 -0.00000 -0.00003 0.00001 -0.00002 0.00412 D30 -3.13762 -0.00000 -0.00002 -0.00000 -0.00003 -3.13765 D31 3.13861 0.00000 -0.00004 0.00004 0.00000 3.13861 D32 -0.00316 0.00000 -0.00003 0.00003 -0.00000 -0.00316 D33 0.00097 0.00000 0.00001 0.00003 0.00004 0.00101 D34 3.14000 0.00000 -0.00002 0.00004 0.00002 3.14001 D35 -3.14045 0.00000 0.00000 0.00004 0.00004 -3.14041 D36 -0.00142 0.00000 -0.00002 0.00004 0.00002 -0.00140 D37 -3.12594 -0.00000 0.00011 -0.00004 0.00007 -3.12588 D38 0.01110 -0.00000 0.00009 -0.00004 0.00005 0.01114 D39 -3.12501 -0.00000 0.00028 -0.00001 0.00027 -3.12474 D40 -0.96594 0.00000 0.00031 0.00001 0.00032 -0.96562 D41 1.00419 -0.00000 0.00031 -0.00001 0.00030 1.00449 D42 0.02128 0.00000 0.00031 -0.00001 0.00029 0.02158 D43 2.18036 0.00000 0.00033 0.00000 0.00034 2.18070 D44 -2.13270 0.00000 0.00034 -0.00001 0.00032 -2.13237 D45 -3.13579 0.00000 0.00005 -0.00001 0.00004 -3.13575 D46 -1.03931 0.00000 0.00006 -0.00000 0.00005 -1.03926 D47 1.05082 0.00000 0.00006 -0.00001 0.00004 1.05086 D48 1.02874 -0.00000 0.00001 -0.00003 -0.00001 1.02873 D49 3.12522 -0.00000 0.00002 -0.00002 -0.00001 3.12522 D50 -1.06783 -0.00000 0.00002 -0.00003 -0.00001 -1.06785 D51 -1.02259 0.00000 0.00002 0.00000 0.00002 -1.02257 D52 1.07389 0.00000 0.00002 0.00001 0.00003 1.07392 D53 -3.11916 0.00000 0.00003 -0.00000 0.00002 -3.11914 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001779 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-7.514355D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,26) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5001 -DE/DX = 0.0 ! ! R6 R(2,23) 1.2153 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3982 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3968 -DE/DX = 0.0 ! ! R9 R(4,5) 1.381 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0818 -DE/DX = 0.0 ! ! R11 R(5,6) 1.391 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3957 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3886 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3908 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3726 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5097 -DE/DX = 0.0 ! ! R20 R(13,21) 1.199 -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) 1.0905 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,24) 108.71 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.8982 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.9247 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.3982 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.4545 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.4322 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9227 -DE/DX = 0.0 ! ! A8 A(1,2,23) 120.5699 -DE/DX = 0.0 ! ! A9 A(3,2,23) 120.5073 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0299 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7285 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.2415 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8464 -DE/DX = 0.0 ! ! A14 A(3,4,22) 119.4794 -DE/DX = 0.0 ! ! A15 A(5,4,22) 120.6735 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2461 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.2915 -DE/DX = 0.0 ! ! A18 A(6,5,12) 121.3441 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9508 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.1628 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8851 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5003 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.5303 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9694 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2138 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5187 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.2674 -DE/DX = 0.0 ! ! A28 A(5,12,13) 119.4643 -DE/DX = 0.0 ! ! A29 A(12,13,14) 109.8293 -DE/DX = 0.0 ! ! A30 A(12,13,21) 123.7305 -DE/DX = 0.0 ! ! A31 A(14,13,21) 126.4397 -DE/DX = 0.0 ! ! A32 A(13,14,15) 113.2642 -DE/DX = 0.0 ! ! A33 A(13,14,19) 107.4287 -DE/DX = 0.0 ! ! A34 A(13,14,20) 107.2682 -DE/DX = 0.0 ! ! A35 A(15,14,19) 111.5986 -DE/DX = 0.0 ! ! A36 A(15,14,20) 111.4606 -DE/DX = 0.0 ! ! A37 A(19,14,20) 105.3862 -DE/DX = 0.0 ! ! A38 A(14,15,16) 110.1621 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.159 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.2253 -DE/DX = 0.0 ! ! A41 A(16,15,17) 108.3536 -DE/DX = 0.0 ! ! A42 A(16,15,18) 108.3239 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.5036 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 179.5975 -DE/DX = 0.0 ! ! D2 D(24,1,2,23) -0.3548 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -60.0929 -DE/DX = 0.0 ! ! D4 D(25,1,2,23) 119.9548 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 59.2022 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -120.7502 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.012 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.9347 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) 0.9403 -DE/DX = 0.0 ! ! D10 D(23,2,3,8) -179.1129 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.8699 -DE/DX = 0.0 ! ! D12 D(2,3,4,22) -0.1764 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.1814 -DE/DX = 0.0 ! ! D14 D(8,3,4,22) 179.8749 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 179.7881 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.0631 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) -0.2658 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 179.8831 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1149 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 176.2112 -DE/DX = 0.0 ! ! D21 D(22,4,5,6) -179.5749 -DE/DX = 0.0 ! ! D22 D(22,4,5,12) -3.4785 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3244 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.9188 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -176.2622 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 4.1434 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) 123.0321 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) -60.8757 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.2374 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -179.7725 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 179.8288 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -0.1811 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0555 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 179.9085 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) -179.9346 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) -0.0816 -DE/DX = 0.0 ! ! D37 D(5,12,13,14) -179.1034 -DE/DX = 0.0 ! ! D38 D(5,12,13,21) 0.6358 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -179.0501 -DE/DX = 0.0 ! ! D40 D(12,13,14,19) -55.3442 -DE/DX = 0.0 ! ! D41 D(12,13,14,20) 57.5359 -DE/DX = 0.0 ! ! D42 D(21,13,14,15) 1.2195 -DE/DX = 0.0 ! ! D43 D(21,13,14,19) 124.9254 -DE/DX = 0.0 ! ! D44 D(21,13,14,20) -122.1945 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.6675 -DE/DX = 0.0 ! ! D46 D(13,14,15,17) -59.5483 -DE/DX = 0.0 ! ! D47 D(13,14,15,18) 60.2074 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 58.9427 -DE/DX = 0.0 ! ! D49 D(19,14,15,17) 179.062 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -61.1823 -DE/DX = 0.0 ! ! D51 D(20,14,15,16) -58.5899 -DE/DX = 0.0 ! ! D52 D(20,14,15,17) 61.5293 -DE/DX = 0.0 ! ! D53 D(20,14,15,18) -178.715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191526 0.405804 -0.308791 2 6 0 -0.008606 0.414665 1.192965 3 6 0 1.152935 0.080798 2.081669 4 6 0 0.942052 0.073998 3.463901 5 6 0 1.985963 -0.225624 4.316958 6 6 0 3.254527 -0.521227 3.828852 7 6 0 3.463893 -0.519061 2.456085 8 6 0 2.422513 -0.221077 1.583665 9 1 0 2.608244 -0.223697 0.517916 10 1 0 4.447011 -0.751529 2.065669 11 1 0 4.058968 -0.754669 4.512634 12 8 0 1.737698 -0.137927 5.687586 13 6 0 1.947524 -1.236406 6.483360 14 6 0 1.592066 -0.908203 7.913451 15 6 0 1.818519 -2.071186 8.872131 16 1 0 1.540835 -1.781566 9.887123 17 1 0 1.221750 -2.938249 8.587039 18 1 0 2.864486 -2.380355 8.877779 19 1 0 2.175173 -0.028516 8.202500 20 1 0 0.548151 -0.580079 7.921597 21 8 0 2.349588 -2.288825 6.072983 22 1 0 -0.039256 0.309230 3.853899 23 8 0 -1.092496 0.686884 1.670474 24 1 0 -0.750775 0.662052 -0.787886 25 1 0 0.957217 1.127748 -0.604383 26 1 0 0.519155 -0.578438 -0.653133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515058 0.000000 3 C 2.596967 1.500147 0.000000 4 C 3.860905 2.485348 1.398242 0.000000 5 C 5.001626 3.761330 2.405066 1.381025 0.000000 6 C 5.230818 4.297887 2.798530 2.415579 1.391002 7 C 4.382728 3.811242 2.416722 2.779765 2.394417 8 C 2.991935 2.543060 1.396769 2.411248 2.767939 9 H 2.630635 2.776887 2.157769 3.397594 3.849670 10 H 5.008656 4.687659 3.397641 3.862808 3.376631 11 H 6.288875 5.378913 3.879771 3.391415 2.148379 12 O 6.216335 4.853509 3.659566 2.371232 1.395688 13 C 7.205116 5.877139 4.662754 3.441695 2.390911 14 C 8.443541 7.033993 5.931326 4.602796 3.681824 15 C 9.647378 8.275713 7.154327 5.883788 4.917696 16 H 10.514841 9.100142 8.033926 6.712633 5.800503 17 H 9.559280 8.211464 7.172113 5.949656 5.116244 18 H 9.964962 8.667362 7.427906 6.247374 5.120133 19 H 8.750175 7.355194 6.206568 4.897491 3.895136 20 H 8.296893 6.824513 5.908238 4.522613 3.896968 21 O 7.255708 6.056774 4.793503 3.790963 2.733614 22 H 4.170201 2.663199 2.148092 1.081849 2.145227 23 O 2.375964 1.215292 2.361860 2.780538 4.160944 24 H 1.087716 2.129738 3.492322 4.614018 5.859789 25 H 1.093097 2.161425 2.889513 4.202564 5.206681 26 H 1.092998 2.161681 2.883646 4.189807 5.194017 6 7 8 9 10 6 C 0.000000 7 C 1.388643 0.000000 8 C 2.413131 1.390821 0.000000 9 H 3.386518 2.139130 1.081816 0.000000 10 H 2.140998 1.083045 2.147627 2.460734 0.000000 11 H 1.081285 2.153838 3.397288 4.283026 2.477544 12 O 2.429523 3.683424 4.161496 5.243157 4.564555 13 C 3.044035 4.362671 5.026282 6.086761 5.098876 14 C 4.426904 5.782561 6.420901 7.496340 6.509363 15 C 5.468012 6.803087 7.543834 8.592426 7.414741 16 H 6.420891 7.778972 8.494698 9.557634 8.407258 17 H 5.710913 6.961916 7.607371 8.625654 7.596863 18 H 5.394456 6.712813 7.619837 8.637369 7.180690 19 H 4.531729 5.909545 6.626253 7.699252 6.583669 20 H 4.906985 6.194925 6.619025 7.693210 7.037215 21 O 2.996572 4.178001 4.943164 5.932152 4.777136 22 H 3.396953 3.861606 3.390500 4.292092 4.944650 23 O 5.001473 4.778302 3.631420 3.981586 5.736841 24 H 6.225501 5.448101 4.058809 3.711156 6.095733 25 H 5.258357 4.285075 2.958712 2.410777 4.779071 26 H 5.251069 4.282784 2.958673 2.421051 4.780157 11 12 13 14 15 11 H 0.000000 12 O 2.673795 0.000000 13 C 2.928144 1.372567 0.000000 14 C 4.204133 2.359875 1.509711 0.000000 15 C 5.075238 3.726305 2.533718 1.524099 0.000000 16 H 6.023342 4.514025 3.471052 2.158882 1.091421 17 H 5.423892 4.063845 2.801515 2.170701 1.090509 18 H 4.808756 4.058998 2.807611 2.171684 1.090718 19 H 4.206078 2.555024 2.113354 1.094263 2.179015 20 H 4.896667 2.569305 2.111288 1.094299 2.177326 21 O 2.776743 2.269207 1.199020 2.422246 2.857381 22 H 4.285003 2.592281 3.640103 4.541290 5.856650 23 O 6.057518 4.982720 6.008713 6.980396 8.242864 24 H 7.296317 6.983136 7.984734 9.147014 10.362807 25 H 6.272816 6.465288 7.536977 8.780752 10.038890 26 H 6.264701 6.471755 7.307714 8.639805 9.728684 16 17 18 19 20 16 H 0.000000 17 H 1.769167 0.000000 18 H 1.769005 1.759079 0.000000 19 H 2.512672 3.086005 2.542105 0.000000 20 H 2.508443 2.541164 3.085561 1.740784 0.000000 21 O 3.931801 2.830945 2.853135 3.110347 3.095539 22 H 6.577834 5.876978 6.395698 4.891635 4.205006 23 O 8.974463 8.144703 8.775586 7.338720 6.585852 24 H 11.188322 10.234365 10.758784 9.479720 8.892985 25 H 10.903046 10.054081 10.288627 8.965575 8.704960 26 H 10.657783 9.562590 9.979267 9.025909 8.574779 21 22 23 24 25 21 O 0.000000 22 H 4.169028 0.000000 23 O 6.331261 2.453423 0.000000 24 H 8.086498 4.709237 2.482121 0.000000 25 H 7.628819 4.641035 3.093647 1.779826 0.000000 26 H 7.177503 4.627431 3.098001 1.780364 1.762199 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 4.600424 -0.365209 0.385413 2 6 0 3.221613 -0.932365 0.115943 3 6 0 2.066891 0.012068 -0.042502 4 6 0 0.799178 -0.532321 -0.269714 5 6 0 -0.289897 0.302788 -0.423784 6 6 0 -0.153521 1.685616 -0.359957 7 6 0 1.104338 2.227106 -0.129943 8 6 0 2.210806 1.399560 0.029054 9 1 0 3.181686 1.842777 0.205901 10 1 0 1.220635 3.302474 -0.074767 11 1 0 -1.018409 2.323046 -0.481740 12 8 0 -1.514840 -0.292633 -0.728637 13 6 0 -2.593023 -0.077815 0.093138 14 6 0 -3.790918 -0.836809 -0.424745 15 6 0 -5.043136 -0.634354 0.420144 16 1 0 -5.873675 -1.208218 0.005313 17 1 0 -4.880976 -0.959285 1.448411 18 1 0 -5.333615 0.416545 0.450129 19 1 0 -3.950874 -0.528292 -1.462359 20 1 0 -3.508980 -1.892920 -0.476029 21 8 0 -2.556207 0.611987 1.073173 22 1 0 0.683637 -1.606409 -0.327871 23 8 0 3.052995 -2.132852 0.030299 24 1 0 5.304656 -1.189025 0.477662 25 1 0 4.916774 0.293545 -0.427499 26 1 0 4.607031 0.224156 1.305876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6705978 0.3140757 0.2775207 ********************************************************************** 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 -- -19.18649 -19.12707 -19.11758 -10.31574 -10.26982 Alpha occ. eigenvalues -- -10.25159 -10.19867 -10.19664 -10.19600 -10.19556 Alpha occ. eigenvalues -- -10.19444 -10.19068 -10.17973 -10.17092 -1.12552 Alpha occ. eigenvalues -- -1.05217 -1.04458 -0.88236 -0.80721 -0.78655 Alpha occ. eigenvalues -- -0.77151 -0.74490 -0.68915 -0.65231 -0.62758 Alpha occ. eigenvalues -- -0.60074 -0.53808 -0.52741 -0.51495 -0.50643 Alpha occ. eigenvalues -- -0.49459 -0.48055 -0.47256 -0.45575 -0.45192 Alpha occ. eigenvalues -- -0.43847 -0.43476 -0.41625 -0.40582 -0.40062 Alpha occ. eigenvalues -- -0.39180 -0.38651 -0.38099 -0.37350 -0.36378 Alpha occ. eigenvalues -- -0.36297 -0.33580 -0.29774 -0.27450 -0.26679 Alpha occ. eigenvalues -- -0.26414 Alpha virt. eigenvalues -- -0.07332 -0.03198 -0.00847 -0.00548 0.00105 Alpha virt. eigenvalues -- 0.01544 0.01953 0.02522 0.03222 0.03387 Alpha virt. eigenvalues -- 0.04079 0.04402 0.04689 0.05560 0.06171 Alpha virt. eigenvalues -- 0.06548 0.06836 0.07531 0.08160 0.08506 Alpha virt. eigenvalues -- 0.08620 0.09002 0.10251 0.10610 0.10829 Alpha virt. eigenvalues -- 0.11126 0.12145 0.12940 0.13204 0.13537 Alpha virt. eigenvalues -- 0.13933 0.14002 0.15032 0.15060 0.16098 Alpha virt. eigenvalues -- 0.16535 0.16677 0.16944 0.17435 0.17548 Alpha virt. eigenvalues -- 0.17861 0.19394 0.19641 0.20282 0.20780 Alpha virt. eigenvalues -- 0.21026 0.21091 0.21364 0.21926 0.21950 Alpha virt. eigenvalues -- 0.22071 0.22860 0.23754 0.23890 0.24082 Alpha virt. eigenvalues -- 0.24592 0.25379 0.25816 0.26467 0.26490 Alpha virt. eigenvalues -- 0.27050 0.27262 0.28275 0.28938 0.29466 Alpha virt. eigenvalues -- 0.29823 0.30154 0.30348 0.31319 0.31517 Alpha virt. eigenvalues -- 0.31919 0.32876 0.33020 0.33512 0.35172 Alpha virt. eigenvalues -- 0.35535 0.37039 0.37318 0.37667 0.38566 Alpha virt. eigenvalues -- 0.39810 0.41051 0.41372 0.42017 0.43339 Alpha virt. eigenvalues -- 0.45379 0.46313 0.46516 0.47411 0.49047 Alpha virt. eigenvalues -- 0.49575 0.49824 0.50512 0.50692 0.51904 Alpha virt. eigenvalues -- 0.52698 0.53540 0.54048 0.54387 0.55474 Alpha virt. eigenvalues -- 0.55941 0.56182 0.57964 0.58416 0.59274 Alpha virt. eigenvalues -- 0.59811 0.60288 0.61792 0.61822 0.62783 Alpha virt. eigenvalues -- 0.63044 0.63545 0.64016 0.65387 0.66507 Alpha virt. eigenvalues -- 0.66630 0.67406 0.68200 0.68271 0.68767 Alpha virt. eigenvalues -- 0.69536 0.69969 0.70398 0.70914 0.72245 Alpha virt. eigenvalues -- 0.72367 0.73430 0.74510 0.74800 0.76300 Alpha virt. eigenvalues -- 0.76605 0.77870 0.78826 0.79881 0.80647 Alpha virt. eigenvalues -- 0.82061 0.82857 0.83724 0.84065 0.84682 Alpha virt. eigenvalues -- 0.85038 0.85990 0.86522 0.88325 0.90462 Alpha virt. eigenvalues -- 0.90846 0.93248 0.94125 0.94704 0.96445 Alpha virt. eigenvalues -- 0.99217 1.00132 1.00907 1.03010 1.03595 Alpha virt. eigenvalues -- 1.03751 1.06194 1.07416 1.09361 1.09855 Alpha virt. eigenvalues -- 1.10863 1.11838 1.12135 1.13303 1.13802 Alpha virt. eigenvalues -- 1.14719 1.14883 1.16147 1.17039 1.17717 Alpha virt. eigenvalues -- 1.18254 1.20145 1.20821 1.21754 1.21956 Alpha virt. eigenvalues -- 1.22378 1.23496 1.26880 1.27399 1.28774 Alpha virt. eigenvalues -- 1.29951 1.30773 1.31893 1.32249 1.33245 Alpha virt. eigenvalues -- 1.33814 1.34585 1.35569 1.36343 1.37475 Alpha virt. eigenvalues -- 1.38274 1.41525 1.44166 1.46165 1.46232 Alpha virt. eigenvalues -- 1.47080 1.49769 1.51034 1.52274 1.56258 Alpha virt. eigenvalues -- 1.57070 1.60776 1.62127 1.64021 1.65092 Alpha virt. eigenvalues -- 1.67615 1.68103 1.69021 1.70620 1.72319 Alpha virt. eigenvalues -- 1.72597 1.73474 1.74647 1.76848 1.77395 Alpha virt. eigenvalues -- 1.79946 1.80754 1.82166 1.84918 1.87979 Alpha virt. eigenvalues -- 1.90991 1.92148 1.92833 1.94519 1.96948 Alpha virt. eigenvalues -- 2.00758 2.01072 2.01488 2.04404 2.07478 Alpha virt. eigenvalues -- 2.09633 2.14973 2.15664 2.17365 2.20704 Alpha virt. eigenvalues -- 2.21746 2.23871 2.24936 2.26474 2.29374 Alpha virt. eigenvalues -- 2.30394 2.31697 2.34178 2.34667 2.36872 Alpha virt. eigenvalues -- 2.37262 2.40667 2.42682 2.42790 2.43542 Alpha virt. eigenvalues -- 2.48312 2.50323 2.56774 2.57506 2.58794 Alpha virt. eigenvalues -- 2.62111 2.63033 2.63950 2.64313 2.65353 Alpha virt. eigenvalues -- 2.65920 2.67803 2.68709 2.72209 2.75517 Alpha virt. eigenvalues -- 2.76344 2.78076 2.79563 2.80533 2.81529 Alpha virt. eigenvalues -- 2.82619 2.85149 2.86219 2.87365 2.91224 Alpha virt. eigenvalues -- 2.93093 2.95074 2.95487 2.96309 2.99560 Alpha virt. eigenvalues -- 3.04114 3.06947 3.09746 3.11900 3.13031 Alpha virt. eigenvalues -- 3.14939 3.18289 3.21321 3.21540 3.22990 Alpha virt. eigenvalues -- 3.25061 3.26902 3.27252 3.27935 3.29047 Alpha virt. eigenvalues -- 3.29857 3.30975 3.33386 3.34095 3.35555 Alpha virt. eigenvalues -- 3.35856 3.36387 3.36949 3.40342 3.40990 Alpha virt. eigenvalues -- 3.42533 3.43517 3.45498 3.45957 3.46451 Alpha virt. eigenvalues -- 3.47203 3.48615 3.50429 3.51711 3.53393 Alpha virt. eigenvalues -- 3.53611 3.56139 3.57273 3.57515 3.59858 Alpha virt. eigenvalues -- 3.60161 3.60536 3.61579 3.62857 3.65250 Alpha virt. eigenvalues -- 3.65545 3.68294 3.68746 3.69933 3.70175 Alpha virt. eigenvalues -- 3.74098 3.75906 3.78568 3.79216 3.79707 Alpha virt. eigenvalues -- 3.81962 3.85859 3.90696 3.91491 3.92897 Alpha virt. eigenvalues -- 3.97635 3.99824 4.04223 4.06032 4.10529 Alpha virt. eigenvalues -- 4.11975 4.19110 4.20432 4.22353 4.22774 Alpha virt. eigenvalues -- 4.23902 4.29698 4.36257 4.38261 4.47333 Alpha virt. eigenvalues -- 4.52808 4.57767 4.65320 4.80132 4.90435 Alpha virt. eigenvalues -- 5.07704 5.08758 5.15016 5.28124 5.33131 Alpha virt. eigenvalues -- 5.39667 5.48818 5.86695 6.05291 6.11431 Alpha virt. eigenvalues -- 6.79622 6.81516 6.86734 6.88170 6.98557 Alpha virt. eigenvalues -- 7.00583 7.04258 7.05024 7.17584 7.22391 Alpha virt. eigenvalues -- 7.24955 7.26264 7.29756 7.42447 7.51539 Alpha virt. eigenvalues -- 23.67155 23.91030 23.93665 23.99699 24.02272 Alpha virt. eigenvalues -- 24.03852 24.07611 24.13556 24.15439 24.18818 Alpha virt. eigenvalues -- 24.19524 50.00861 50.02321 50.04982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.788953 -0.686988 0.459419 -0.438290 0.192526 -0.030561 2 C -0.686988 7.216579 -1.755672 1.607834 -1.088412 -0.075848 3 C 0.459419 -1.755672 7.937987 -1.127190 0.546550 -0.571606 4 C -0.438290 1.607834 -1.127190 18.136967 -5.118194 -3.850692 5 C 0.192526 -1.088412 0.546550 -5.118194 11.346203 -0.265680 6 C -0.030561 -0.075848 -0.571606 -3.850692 -0.265680 9.296886 7 C -0.084539 0.315556 0.047725 0.040219 -0.014302 -0.340400 8 C 0.130899 -0.066513 -0.100921 -2.935649 -0.034630 0.959412 9 H -0.021516 0.021300 -0.104271 0.018654 0.006270 0.025915 10 H 0.002254 -0.003957 0.025321 -0.024234 0.020631 -0.068592 11 H 0.000192 0.002062 0.000689 0.020314 -0.143303 0.494529 12 O -0.003529 -0.007024 0.051334 -0.613945 0.653599 -0.012189 13 C 0.002933 -0.042033 -0.093265 -0.704491 0.052604 0.453694 14 C -0.000437 0.002755 -0.014171 0.187369 -0.117415 -0.098795 15 C 0.000067 -0.001107 -0.007153 -0.039807 -0.027388 0.014099 16 H -0.000000 0.000004 0.000134 0.000229 0.001737 -0.000562 17 H 0.000000 -0.000003 -0.000124 -0.001699 -0.001498 0.002907 18 H 0.000000 0.000005 -0.000025 0.002822 0.002500 -0.004361 19 H -0.000000 0.000041 -0.000858 -0.003045 0.000228 0.007576 20 H 0.000003 0.000118 0.002055 0.024378 -0.014314 -0.009656 21 O -0.000151 -0.001156 -0.019734 -0.074555 -0.020450 0.068908 22 H 0.006943 -0.024172 -0.049029 0.433267 -0.065703 0.024976 23 O 0.006285 0.147692 0.040393 -0.011530 0.152874 -0.020643 24 H 0.428255 -0.029165 -0.017579 0.002100 0.001142 -0.000132 25 H 0.387082 -0.014216 -0.015770 0.009916 -0.003041 0.000337 26 H 0.386644 -0.018912 -0.010933 0.014230 -0.002785 0.001848 7 8 9 10 11 12 1 C -0.084539 0.130899 -0.021516 0.002254 0.000192 -0.003529 2 C 0.315556 -0.066513 0.021300 -0.003957 0.002062 -0.007024 3 C 0.047725 -0.100921 -0.104271 0.025321 0.000689 0.051334 4 C 0.040219 -2.935649 0.018654 -0.024234 0.020314 -0.613945 5 C -0.014302 -0.034630 0.006270 0.020631 -0.143303 0.653599 6 C -0.340400 0.959412 0.025915 -0.068592 0.494529 -0.012189 7 C 6.752097 -0.709743 -0.012054 0.404227 -0.051280 -0.060370 8 C -0.709743 9.285182 0.393749 -0.018884 0.029128 -0.024896 9 H -0.012054 0.393749 0.582144 -0.005673 -0.000397 0.000242 10 H 0.404227 -0.018884 -0.005673 0.583584 -0.005623 -0.000604 11 H -0.051280 0.029128 -0.000397 -0.005623 0.561688 -0.002011 12 O -0.060370 -0.024896 0.000242 -0.000604 -0.002011 8.350285 13 C -0.017734 0.110798 0.000053 0.000284 0.001287 0.274746 14 C -0.008937 -0.008717 0.000028 -0.000148 -0.002551 -0.157370 15 C 0.004919 0.002923 0.000001 0.000006 -0.000547 0.000389 16 H -0.000112 -0.000014 0.000000 -0.000000 -0.000001 -0.000539 17 H 0.000494 0.000012 -0.000000 0.000000 0.000000 0.000118 18 H -0.000455 -0.000023 -0.000000 -0.000000 0.000020 -0.000033 19 H 0.000452 -0.000095 -0.000000 0.000000 -0.000021 0.003706 20 H -0.000978 0.000248 -0.000000 -0.000000 0.000026 0.005290 21 O -0.000224 0.011034 0.000017 -0.000020 -0.008017 -0.083779 22 H -0.009325 0.024491 -0.000377 0.000106 -0.000257 0.002606 23 O 0.000315 -0.147922 0.000362 0.000015 0.000005 -0.000717 24 H 0.000637 -0.005113 0.000136 -0.000002 -0.000000 0.000000 25 H 0.013827 -0.013043 -0.000827 -0.000007 0.000000 -0.000003 26 H 0.007238 -0.011851 -0.000850 -0.000002 0.000000 0.000011 13 14 15 16 17 18 1 C 0.002933 -0.000437 0.000067 -0.000000 0.000000 0.000000 2 C -0.042033 0.002755 -0.001107 0.000004 -0.000003 0.000005 3 C -0.093265 -0.014171 -0.007153 0.000134 -0.000124 -0.000025 4 C -0.704491 0.187369 -0.039807 0.000229 -0.001699 0.002822 5 C 0.052604 -0.117415 -0.027388 0.001737 -0.001498 0.002500 6 C 0.453694 -0.098795 0.014099 -0.000562 0.002907 -0.004361 7 C -0.017734 -0.008937 0.004919 -0.000112 0.000494 -0.000455 8 C 0.110798 -0.008717 0.002923 -0.000014 0.000012 -0.000023 9 H 0.000053 0.000028 0.000001 0.000000 -0.000000 -0.000000 10 H 0.000284 -0.000148 0.000006 -0.000000 0.000000 -0.000000 11 H 0.001287 -0.002551 -0.000547 -0.000001 0.000000 0.000020 12 O 0.274746 -0.157370 0.000389 -0.000539 0.000118 -0.000033 13 C 5.180370 0.121900 0.019597 0.019796 -0.001581 -0.005282 14 C 0.121900 5.170647 0.228841 -0.040289 -0.054754 -0.048259 15 C 0.019597 0.228841 5.134992 0.393657 0.432561 0.429850 16 H 0.019796 -0.040289 0.393657 0.573757 -0.028613 -0.029540 17 H -0.001581 -0.054754 0.432561 -0.028613 0.544682 -0.027964 18 H -0.005282 -0.048259 0.429850 -0.029540 -0.027964 0.551919 19 H -0.027197 0.409421 -0.038350 -0.004671 0.006728 -0.005645 20 H -0.046882 0.430689 -0.039145 -0.004920 -0.005255 0.006790 21 O 0.428714 0.044021 -0.027081 0.001067 -0.001022 -0.002196 22 H 0.004210 -0.002376 0.000321 -0.000000 0.000002 0.000000 23 O 0.000447 0.000148 0.000016 0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000096 -0.000001 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000098 0.000001 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000003 -0.000151 0.006943 0.006285 0.428255 2 C 0.000041 0.000118 -0.001156 -0.024172 0.147692 -0.029165 3 C -0.000858 0.002055 -0.019734 -0.049029 0.040393 -0.017579 4 C -0.003045 0.024378 -0.074555 0.433267 -0.011530 0.002100 5 C 0.000228 -0.014314 -0.020450 -0.065703 0.152874 0.001142 6 C 0.007576 -0.009656 0.068908 0.024976 -0.020643 -0.000132 7 C 0.000452 -0.000978 -0.000224 -0.009325 0.000315 0.000637 8 C -0.000095 0.000248 0.011034 0.024491 -0.147922 -0.005113 9 H -0.000000 -0.000000 0.000017 -0.000377 0.000362 0.000136 10 H 0.000000 -0.000000 -0.000020 0.000106 0.000015 -0.000002 11 H -0.000021 0.000026 -0.008017 -0.000257 0.000005 -0.000000 12 O 0.003706 0.005290 -0.083779 0.002606 -0.000717 0.000000 13 C -0.027197 -0.046882 0.428714 0.004210 0.000447 -0.000005 14 C 0.409421 0.430689 0.044021 -0.002376 0.000148 -0.000001 15 C -0.038350 -0.039145 -0.027081 0.000321 0.000016 -0.000000 16 H -0.004671 -0.004920 0.001067 -0.000000 0.000000 -0.000000 17 H 0.006728 -0.005255 -0.001022 0.000002 -0.000000 -0.000000 18 H -0.005645 0.006790 -0.002196 0.000000 -0.000000 0.000000 19 H 0.559126 -0.034295 -0.001451 0.000025 -0.000000 0.000000 20 H -0.034295 0.555872 -0.002308 -0.000001 -0.000002 0.000000 21 O -0.001451 -0.002308 8.087077 -0.000301 0.000004 0.000000 22 H 0.000025 -0.000001 -0.000301 0.511419 0.010234 -0.000030 23 O -0.000000 -0.000002 0.000004 0.010234 8.275876 0.003849 24 H 0.000000 0.000000 0.000000 -0.000030 0.003849 0.506638 25 H -0.000000 0.000000 0.000000 -0.000007 0.002312 -0.021425 26 H 0.000000 0.000000 -0.000000 -0.000003 0.002309 -0.021196 25 26 1 C 0.387082 0.386644 2 C -0.014216 -0.018912 3 C -0.015770 -0.010933 4 C 0.009916 0.014230 5 C -0.003041 -0.002785 6 C 0.000337 0.001848 7 C 0.013827 0.007238 8 C -0.013043 -0.011851 9 H -0.000827 -0.000850 10 H -0.000007 -0.000002 11 H 0.000000 0.000000 12 O -0.000003 0.000011 13 C -0.000096 0.000098 14 C -0.000001 0.000001 15 C -0.000000 0.000000 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 0.000000 -0.000000 22 H -0.000007 -0.000003 23 O 0.002312 0.002309 24 H -0.021425 -0.021196 25 H 0.547985 -0.033594 26 H -0.033594 0.546058 Mulliken charges: 1 1 C -0.526444 2 C 0.501236 3 C 0.776694 4 C 0.445022 5 C -0.059748 6 C -0.001373 7 C -0.277252 8 C -0.869859 9 H 0.097096 10 H 0.091319 11 H 0.104068 12 O -0.375318 13 C 0.267035 14 C -0.041601 15 C -0.481659 16 H 0.118880 17 H 0.135009 18 H 0.129875 19 H 0.128322 20 H 0.132285 21 O -0.398397 22 H 0.132982 23 O -0.462321 24 H 0.151888 25 H 0.140570 26 H 0.141691 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092295 2 C 0.501236 3 C 0.776694 4 C 0.578004 5 C -0.059748 6 C 0.102695 7 C -0.185932 8 C -0.772763 12 O -0.375318 13 C 0.267035 14 C 0.219005 15 C -0.097894 21 O -0.398397 23 O -0.462321 Electronic spatial extent (au): = 3934.3263 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3585 Y= 2.2321 Z= -1.1774 Tot= 2.5490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3690 YY= -84.1070 ZZ= -86.6227 XY= 13.0368 XZ= 6.3076 YZ= -2.0344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6639 YY= -4.0741 ZZ= -6.5898 XY= 13.0368 XZ= 6.3076 YZ= -2.0344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9305 YYY= 23.9592 ZZZ= 0.9870 XYY= -25.7850 XXY= 10.5003 XXZ= -8.6744 XZZ= 2.3899 YZZ= -7.6153 YYZ= -1.0588 XYZ= 5.7087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3988.7058 YYYY= -756.5378 ZZZZ= -209.5730 XXXY= 97.7306 XXXZ= 67.5943 YYYX= 54.0590 YYYZ= 3.3845 ZZZX= 7.8238 ZZZY= 1.3475 XXYY= -894.9278 XXZZ= -762.7257 YYZZ= -171.1332 XXYZ= -9.8926 YYXZ= 6.0175 ZZXY= -5.7642 N-N= 8.357794938673D+02 E-N=-3.193824067732D+03 KE= 6.496919828359D+02 B after Tr= 0.125901 -0.183271 -0.012470 Rot= 0.999597 0.002280 0.007760 -0.027215 Ang= 3.25 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=1.51505824 B2=1.50014688 B3=1.39824214 B4=1.38102461 B5=1.39100154 B6=1.38864266 B7=1.39676915 B8=1.08181586 B9=1.08304541 B10=1.08128543 B11=1.39568833 B12=1.37256687 B13=1.50971103 B14=1.5240988 B15=1.09142052 B16=1.0905085 B17=1.09071761 B18=1.09426324 B19=1.09429923 B20=1.19902037 B21=1.08184945 B22=1.21529218 B23=1.08771568 B24=1.09309654 B25=1.09299823 A1=118.92271055 A2=118.02993376 A3=119.84641424 A4=121.24606932 A5=118.95081292 A6=119.24154137 A7=120.51867917 A8=119.96942749 A9=120.16282719 A10=121.34414743 A11=119.46429826 A12=109.8292554 A13=113.26423596 A14=110.16208157 A15=111.15903884 A16=111.22532009 A17=111.59864674 A18=111.46061308 A19=126.43965671 A20=120.67345572 A21=120.5699355 A22=108.71004586 A23=110.89824572 A24=110.92467161 D1=-179.01202691 D2=-179.86990393 D3=0.11493493 D4=-0.32440815 D5=0.1814349 D6=179.88307348 D7=-179.93455657 D8=-179.91884531 D9=-176.26218621 D10=-60.87570457 D11=-179.10337652 D12=-179.05005244 D13=-179.66753581 D14=-59.54829314 D15=60.20743885 D16=58.94271322 D17=-58.5899322 D18=1.2195393 D19=-179.57485799 D20=-179.9523288 D21=179.59753717 D22=-60.09288635 D23=59.20216114 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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 3\\0,1\C,0.1915256917,0.4058039045,- 0.3087908365\C,-0.0086058176,0.4146652188,1.1929649103\C,1.1529351997, 0.0807977307,2.0816693834\C,0.9420523245,0.0739978409,3.4639006402\C,1 .9859627491,-0.2256236141,4.3169580701\C,3.2545274759,-0.5212269414,3. 8288520511\C,3.463893123,-0.5190610737,2.4560848516\C,2.4225129216,-0. 2210771711,1.5836653648\H,2.6082441882,-0.2236967829,0.5179155832\H,4. 4470113774,-0.7515286592,2.0656688234\H,4.0589683517,-0.754669154,4.51 26340228\O,1.737698176,-0.1379269212,5.6875856337\C,1.9475244011,-1.23 64059487,6.4833598452\C,1.5920659606,-0.9082032893,7.9134506447\C,1.81 85189023,-2.0711861221,8.8721305453\H,1.5408346566,-1.7815656392,9.887 1232497\H,1.2217496532,-2.9382490095,8.5870389636\H,2.8644861452,-2.38 03551987,8.877778823\H,2.1751728803,-0.0285164657,8.2024998572\H,0.548 1508242,-0.5800788583,7.9215967234\O,2.3495882509,-2.2888247559,6.0729 830022\H,-0.0392555213,0.3092300727,3.8538992908\O,-1.0924955447,0.686 8840787,1.6704741099\H,-0.7507748325,0.6620523451,-0.7878856675\H,0.95 72167948,1.1277475922,-0.6043826064\H,0.5191552639,-0.5784381702,-0.65 31330018\\Version=ES64L-G16RevC.01\State=1-A\HF=-652.2878697\RMSD=1.06 3e-09\RMSF=9.757e-06\Dipole=0.9761046,0.2298298,0.0097025\Quadrupole=- 5.1527116,-7.806483,12.9591946,3.6023357,-4.7809744,1.6407282\PG=C01 [ X(C11H12O3)]\\@ The archive entry for this job was punched. THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 7 hours 7 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 26 minutes 54.8 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 09:51:30 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-1704971/385057/Gau-61625.chk" -------------------------------------------------------------- C11H12O3 nucleophilic acyl substitution product C1 conformer 3 -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1915256917,0.4058039045,-0.3087908365 C,0,-0.0086058176,0.4146652188,1.1929649103 C,0,1.1529351997,0.0807977307,2.0816693834 C,0,0.9420523245,0.0739978409,3.4639006402 C,0,1.9859627491,-0.2256236141,4.3169580701 C,0,3.2545274759,-0.5212269414,3.8288520511 C,0,3.463893123,-0.5190610737,2.4560848516 C,0,2.4225129216,-0.2210771711,1.5836653648 H,0,2.6082441882,-0.2236967829,0.5179155832 H,0,4.4470113774,-0.7515286592,2.0656688234 H,0,4.0589683517,-0.754669154,4.5126340228 O,0,1.737698176,-0.1379269212,5.6875856337 C,0,1.9475244011,-1.2364059487,6.4833598452 C,0,1.5920659606,-0.9082032893,7.9134506447 C,0,1.8185189023,-2.0711861221,8.8721305453 H,0,1.5408346566,-1.7815656392,9.8871232497 H,0,1.2217496532,-2.9382490095,8.5870389636 H,0,2.8644861452,-2.3803551987,8.877778823 H,0,2.1751728803,-0.0285164657,8.2024998572 H,0,0.5481508242,-0.5800788583,7.9215967234 O,0,2.3495882509,-2.2888247559,6.0729830022 H,0,-0.0392555213,0.3092300727,3.8538992908 O,0,-1.0924955447,0.6868840787,1.6704741099 H,0,-0.7507748325,0.6620523451,-0.7878856675 H,0,0.9572167948,1.1277475922,-0.6043826064 H,0,0.5191552639,-0.5784381702,-0.6531330018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,24) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5001 calculate D2E/DX2 analytically ! ! R6 R(2,23) 1.2153 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3982 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3968 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.381 calculate D2E/DX2 analytically ! ! R10 R(4,22) 1.0818 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.391 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.3957 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3908 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3726 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5097 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.199 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) 1.0905 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.0907 calculate D2E/DX2 analytically ! ! A1 A(2,1,24) 108.71 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 110.8982 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 110.9247 calculate D2E/DX2 analytically ! ! A4 A(24,1,25) 109.3982 calculate D2E/DX2 analytically ! ! A5 A(24,1,26) 109.4545 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 107.4322 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9227 calculate D2E/DX2 analytically ! ! A8 A(1,2,23) 120.5699 calculate D2E/DX2 analytically ! ! A9 A(3,2,23) 120.5073 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0299 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.7285 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.2415 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.8464 calculate D2E/DX2 analytically ! ! A14 A(3,4,22) 119.4794 calculate D2E/DX2 analytically ! ! A15 A(5,4,22) 120.6735 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.2461 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 117.2915 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 121.3441 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9508 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.1628 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.8851 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.5003 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.5303 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9694 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.2138 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.5187 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.2674 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 119.4643 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 109.8293 calculate D2E/DX2 analytically ! ! A30 A(12,13,21) 123.7305 calculate D2E/DX2 analytically ! ! A31 A(14,13,21) 126.4397 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 113.2642 calculate D2E/DX2 analytically ! ! A33 A(13,14,19) 107.4287 calculate D2E/DX2 analytically ! ! A34 A(13,14,20) 107.2682 calculate D2E/DX2 analytically ! ! A35 A(15,14,19) 111.5986 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 111.4606 calculate D2E/DX2 analytically ! ! A37 A(19,14,20) 105.3862 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 110.1621 calculate D2E/DX2 analytically ! ! A39 A(14,15,17) 111.159 calculate D2E/DX2 analytically ! ! A40 A(14,15,18) 111.2253 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 108.3536 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 108.3239 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 107.5036 calculate D2E/DX2 analytically ! ! D1 D(24,1,2,3) 179.5975 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,23) -0.3548 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) -60.0929 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,23) 119.9548 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) 59.2022 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,23) -120.7502 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.012 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.9347 calculate D2E/DX2 analytically ! ! D9 D(23,2,3,4) 0.9403 calculate D2E/DX2 analytically ! ! D10 D(23,2,3,8) -179.1129 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -179.8699 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,22) -0.1764 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.1814 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,22) 179.8749 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 179.7881 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) -0.0631 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) -0.2658 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 179.8831 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.1149 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 176.2112 calculate D2E/DX2 analytically ! ! D21 D(22,4,5,6) -179.5749 calculate D2E/DX2 analytically ! ! D22 D(22,4,5,12) -3.4785 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.3244 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) -179.9188 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) -176.2622 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 4.1434 calculate D2E/DX2 analytically ! ! D27 D(4,5,12,13) 123.0321 calculate D2E/DX2 analytically ! ! D28 D(6,5,12,13) -60.8757 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.2374 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) -179.7725 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) 179.8288 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) -0.1811 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.0555 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 179.9085 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) -179.9346 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) -0.0816 calculate D2E/DX2 analytically ! ! D37 D(5,12,13,14) -179.1034 calculate D2E/DX2 analytically ! ! D38 D(5,12,13,21) 0.6358 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) -179.0501 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,19) -55.3442 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,20) 57.5359 calculate D2E/DX2 analytically ! ! D42 D(21,13,14,15) 1.2195 calculate D2E/DX2 analytically ! ! D43 D(21,13,14,19) 124.9254 calculate D2E/DX2 analytically ! ! D44 D(21,13,14,20) -122.1945 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,16) -179.6675 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,17) -59.5483 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,18) 60.2074 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,16) 58.9427 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,17) 179.062 calculate D2E/DX2 analytically ! ! D50 D(19,14,15,18) -61.1823 calculate D2E/DX2 analytically ! ! D51 D(20,14,15,16) -58.5899 calculate D2E/DX2 analytically ! ! D52 D(20,14,15,17) 61.5293 calculate D2E/DX2 analytically ! ! D53 D(20,14,15,18) -178.715 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 0.191526 0.405804 -0.308791 2 6 0 -0.008606 0.414665 1.192965 3 6 0 1.152935 0.080798 2.081669 4 6 0 0.942052 0.073998 3.463901 5 6 0 1.985963 -0.225624 4.316958 6 6 0 3.254527 -0.521227 3.828852 7 6 0 3.463893 -0.519061 2.456085 8 6 0 2.422513 -0.221077 1.583665 9 1 0 2.608244 -0.223697 0.517916 10 1 0 4.447011 -0.751529 2.065669 11 1 0 4.058968 -0.754669 4.512634 12 8 0 1.737698 -0.137927 5.687586 13 6 0 1.947524 -1.236406 6.483360 14 6 0 1.592066 -0.908203 7.913451 15 6 0 1.818519 -2.071186 8.872131 16 1 0 1.540835 -1.781566 9.887123 17 1 0 1.221750 -2.938249 8.587039 18 1 0 2.864486 -2.380355 8.877779 19 1 0 2.175173 -0.028516 8.202500 20 1 0 0.548151 -0.580079 7.921597 21 8 0 2.349588 -2.288825 6.072983 22 1 0 -0.039256 0.309230 3.853899 23 8 0 -1.092496 0.686884 1.670474 24 1 0 -0.750775 0.662052 -0.787886 25 1 0 0.957217 1.127748 -0.604383 26 1 0 0.519155 -0.578438 -0.653133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515058 0.000000 3 C 2.596967 1.500147 0.000000 4 C 3.860905 2.485348 1.398242 0.000000 5 C 5.001626 3.761330 2.405066 1.381025 0.000000 6 C 5.230818 4.297887 2.798530 2.415579 1.391002 7 C 4.382728 3.811242 2.416722 2.779765 2.394417 8 C 2.991935 2.543060 1.396769 2.411248 2.767939 9 H 2.630635 2.776887 2.157769 3.397594 3.849670 10 H 5.008656 4.687659 3.397641 3.862808 3.376631 11 H 6.288875 5.378913 3.879771 3.391415 2.148379 12 O 6.216335 4.853509 3.659566 2.371232 1.395688 13 C 7.205116 5.877139 4.662754 3.441695 2.390911 14 C 8.443541 7.033993 5.931326 4.602796 3.681824 15 C 9.647378 8.275713 7.154327 5.883788 4.917696 16 H 10.514841 9.100142 8.033926 6.712633 5.800503 17 H 9.559280 8.211464 7.172113 5.949656 5.116244 18 H 9.964962 8.667362 7.427906 6.247374 5.120133 19 H 8.750175 7.355194 6.206568 4.897491 3.895136 20 H 8.296893 6.824513 5.908238 4.522613 3.896968 21 O 7.255708 6.056774 4.793503 3.790963 2.733614 22 H 4.170201 2.663199 2.148092 1.081849 2.145227 23 O 2.375964 1.215292 2.361860 2.780538 4.160944 24 H 1.087716 2.129738 3.492322 4.614018 5.859789 25 H 1.093097 2.161425 2.889513 4.202564 5.206681 26 H 1.092998 2.161681 2.883646 4.189807 5.194017 6 7 8 9 10 6 C 0.000000 7 C 1.388643 0.000000 8 C 2.413131 1.390821 0.000000 9 H 3.386518 2.139130 1.081816 0.000000 10 H 2.140998 1.083045 2.147627 2.460734 0.000000 11 H 1.081285 2.153838 3.397288 4.283026 2.477544 12 O 2.429523 3.683424 4.161496 5.243157 4.564555 13 C 3.044035 4.362671 5.026282 6.086761 5.098876 14 C 4.426904 5.782561 6.420901 7.496340 6.509363 15 C 5.468012 6.803087 7.543834 8.592426 7.414741 16 H 6.420891 7.778972 8.494698 9.557634 8.407258 17 H 5.710913 6.961916 7.607371 8.625654 7.596863 18 H 5.394456 6.712813 7.619837 8.637369 7.180690 19 H 4.531729 5.909545 6.626253 7.699252 6.583669 20 H 4.906985 6.194925 6.619025 7.693210 7.037215 21 O 2.996572 4.178001 4.943164 5.932152 4.777136 22 H 3.396953 3.861606 3.390500 4.292092 4.944650 23 O 5.001473 4.778302 3.631420 3.981586 5.736841 24 H 6.225501 5.448101 4.058809 3.711156 6.095733 25 H 5.258357 4.285075 2.958712 2.410777 4.779071 26 H 5.251069 4.282784 2.958673 2.421051 4.780157 11 12 13 14 15 11 H 0.000000 12 O 2.673795 0.000000 13 C 2.928144 1.372567 0.000000 14 C 4.204133 2.359875 1.509711 0.000000 15 C 5.075238 3.726305 2.533718 1.524099 0.000000 16 H 6.023342 4.514025 3.471052 2.158882 1.091421 17 H 5.423892 4.063845 2.801515 2.170701 1.090509 18 H 4.808756 4.058998 2.807611 2.171684 1.090718 19 H 4.206078 2.555024 2.113354 1.094263 2.179015 20 H 4.896667 2.569305 2.111288 1.094299 2.177326 21 O 2.776743 2.269207 1.199020 2.422246 2.857381 22 H 4.285003 2.592281 3.640103 4.541290 5.856650 23 O 6.057518 4.982720 6.008713 6.980396 8.242864 24 H 7.296317 6.983136 7.984734 9.147014 10.362807 25 H 6.272816 6.465288 7.536977 8.780752 10.038890 26 H 6.264701 6.471755 7.307714 8.639805 9.728684 16 17 18 19 20 16 H 0.000000 17 H 1.769167 0.000000 18 H 1.769005 1.759079 0.000000 19 H 2.512672 3.086005 2.542105 0.000000 20 H 2.508443 2.541164 3.085561 1.740784 0.000000 21 O 3.931801 2.830945 2.853135 3.110347 3.095539 22 H 6.577834 5.876978 6.395698 4.891635 4.205006 23 O 8.974463 8.144703 8.775586 7.338720 6.585852 24 H 11.188322 10.234365 10.758784 9.479720 8.892985 25 H 10.903046 10.054081 10.288627 8.965575 8.704960 26 H 10.657783 9.562590 9.979267 9.025909 8.574779 21 22 23 24 25 21 O 0.000000 22 H 4.169028 0.000000 23 O 6.331261 2.453423 0.000000 24 H 8.086498 4.709237 2.482121 0.000000 25 H 7.628819 4.641035 3.093647 1.779826 0.000000 26 H 7.177503 4.627431 3.098001 1.780364 1.762199 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 4.600424 -0.365209 0.385413 2 6 0 3.221613 -0.932365 0.115943 3 6 0 2.066891 0.012068 -0.042502 4 6 0 0.799178 -0.532321 -0.269714 5 6 0 -0.289897 0.302788 -0.423784 6 6 0 -0.153521 1.685616 -0.359957 7 6 0 1.104338 2.227106 -0.129943 8 6 0 2.210806 1.399560 0.029054 9 1 0 3.181686 1.842777 0.205901 10 1 0 1.220635 3.302474 -0.074767 11 1 0 -1.018409 2.323046 -0.481740 12 8 0 -1.514840 -0.292633 -0.728637 13 6 0 -2.593023 -0.077815 0.093138 14 6 0 -3.790918 -0.836809 -0.424745 15 6 0 -5.043136 -0.634354 0.420144 16 1 0 -5.873675 -1.208218 0.005313 17 1 0 -4.880976 -0.959285 1.448411 18 1 0 -5.333615 0.416545 0.450129 19 1 0 -3.950874 -0.528292 -1.462359 20 1 0 -3.508980 -1.892920 -0.476029 21 8 0 -2.556207 0.611987 1.073173 22 1 0 0.683637 -1.606409 -0.327871 23 8 0 3.052995 -2.132852 0.030299 24 1 0 5.304656 -1.189025 0.477662 25 1 0 4.916774 0.293545 -0.427499 26 1 0 4.607031 0.224156 1.305876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6705978 0.3140757 0.2775207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7794938673 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= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385057/Gau-61625.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) = -652.287869682 A.U. after 1 cycles NFock= 1 Conv=0.14D-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 0.18949238D+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=5203604238. 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= 1.71D+02 7.20D+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= 5.39D+01 1.30D+00. 78 vectors produced by pass 2 Test12= 2.51D-14 1.23D-09 XBig12= 6.81D-01 8.16D-02. 78 vectors produced by pass 3 Test12= 2.51D-14 1.23D-09 XBig12= 2.37D-03 3.83D-03. 78 vectors produced by pass 4 Test12= 2.51D-14 1.23D-09 XBig12= 7.32D-06 2.42D-04. 72 vectors produced by pass 5 Test12= 2.51D-14 1.23D-09 XBig12= 1.28D-08 8.35D-06. 26 vectors produced by pass 6 Test12= 2.51D-14 1.23D-09 XBig12= 1.59D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 2.51D-14 1.23D-09 XBig12= 1.85D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 491 with 81 vectors. Isotropic polarizability for W= 0.000000 141.76 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 -- -19.18649 -19.12707 -19.11758 -10.31574 -10.26982 Alpha occ. eigenvalues -- -10.25159 -10.19867 -10.19664 -10.19600 -10.19556 Alpha occ. eigenvalues -- -10.19444 -10.19068 -10.17973 -10.17092 -1.12552 Alpha occ. eigenvalues -- -1.05217 -1.04458 -0.88236 -0.80721 -0.78655 Alpha occ. eigenvalues -- -0.77151 -0.74490 -0.68915 -0.65231 -0.62758 Alpha occ. eigenvalues -- -0.60074 -0.53808 -0.52741 -0.51495 -0.50643 Alpha occ. eigenvalues -- -0.49459 -0.48055 -0.47256 -0.45575 -0.45192 Alpha occ. eigenvalues -- -0.43847 -0.43476 -0.41625 -0.40582 -0.40062 Alpha occ. eigenvalues -- -0.39180 -0.38651 -0.38099 -0.37350 -0.36378 Alpha occ. eigenvalues -- -0.36297 -0.33580 -0.29774 -0.27450 -0.26679 Alpha occ. eigenvalues -- -0.26414 Alpha virt. eigenvalues -- -0.07332 -0.03198 -0.00847 -0.00548 0.00105 Alpha virt. eigenvalues -- 0.01544 0.01953 0.02522 0.03222 0.03387 Alpha virt. eigenvalues -- 0.04079 0.04402 0.04689 0.05560 0.06171 Alpha virt. eigenvalues -- 0.06548 0.06836 0.07531 0.08160 0.08506 Alpha virt. eigenvalues -- 0.08620 0.09002 0.10251 0.10610 0.10829 Alpha virt. eigenvalues -- 0.11126 0.12145 0.12940 0.13204 0.13537 Alpha virt. eigenvalues -- 0.13933 0.14002 0.15032 0.15060 0.16098 Alpha virt. eigenvalues -- 0.16535 0.16677 0.16944 0.17435 0.17548 Alpha virt. eigenvalues -- 0.17861 0.19394 0.19641 0.20282 0.20780 Alpha virt. eigenvalues -- 0.21026 0.21091 0.21364 0.21926 0.21950 Alpha virt. eigenvalues -- 0.22071 0.22860 0.23754 0.23890 0.24082 Alpha virt. eigenvalues -- 0.24592 0.25379 0.25816 0.26467 0.26490 Alpha virt. eigenvalues -- 0.27050 0.27262 0.28275 0.28938 0.29466 Alpha virt. eigenvalues -- 0.29823 0.30154 0.30348 0.31319 0.31517 Alpha virt. eigenvalues -- 0.31919 0.32876 0.33020 0.33512 0.35172 Alpha virt. eigenvalues -- 0.35535 0.37039 0.37318 0.37667 0.38566 Alpha virt. eigenvalues -- 0.39810 0.41051 0.41372 0.42017 0.43339 Alpha virt. eigenvalues -- 0.45379 0.46313 0.46516 0.47411 0.49047 Alpha virt. eigenvalues -- 0.49575 0.49824 0.50512 0.50692 0.51904 Alpha virt. eigenvalues -- 0.52698 0.53540 0.54048 0.54387 0.55474 Alpha virt. eigenvalues -- 0.55941 0.56182 0.57964 0.58416 0.59274 Alpha virt. eigenvalues -- 0.59811 0.60288 0.61792 0.61822 0.62783 Alpha virt. eigenvalues -- 0.63044 0.63545 0.64016 0.65387 0.66507 Alpha virt. eigenvalues -- 0.66630 0.67406 0.68200 0.68271 0.68767 Alpha virt. eigenvalues -- 0.69536 0.69969 0.70398 0.70914 0.72245 Alpha virt. eigenvalues -- 0.72367 0.73430 0.74510 0.74800 0.76300 Alpha virt. eigenvalues -- 0.76605 0.77870 0.78826 0.79881 0.80647 Alpha virt. eigenvalues -- 0.82061 0.82857 0.83724 0.84065 0.84682 Alpha virt. eigenvalues -- 0.85038 0.85990 0.86522 0.88325 0.90462 Alpha virt. eigenvalues -- 0.90846 0.93248 0.94125 0.94704 0.96445 Alpha virt. eigenvalues -- 0.99217 1.00132 1.00907 1.03010 1.03595 Alpha virt. eigenvalues -- 1.03751 1.06194 1.07416 1.09361 1.09855 Alpha virt. eigenvalues -- 1.10863 1.11838 1.12135 1.13303 1.13802 Alpha virt. eigenvalues -- 1.14719 1.14883 1.16147 1.17039 1.17717 Alpha virt. eigenvalues -- 1.18254 1.20145 1.20821 1.21754 1.21956 Alpha virt. eigenvalues -- 1.22378 1.23496 1.26880 1.27399 1.28774 Alpha virt. eigenvalues -- 1.29951 1.30773 1.31893 1.32249 1.33245 Alpha virt. eigenvalues -- 1.33814 1.34585 1.35569 1.36343 1.37475 Alpha virt. eigenvalues -- 1.38274 1.41525 1.44166 1.46165 1.46232 Alpha virt. eigenvalues -- 1.47080 1.49769 1.51034 1.52274 1.56258 Alpha virt. eigenvalues -- 1.57070 1.60776 1.62127 1.64021 1.65092 Alpha virt. eigenvalues -- 1.67615 1.68103 1.69021 1.70620 1.72319 Alpha virt. eigenvalues -- 1.72597 1.73474 1.74647 1.76848 1.77395 Alpha virt. eigenvalues -- 1.79946 1.80754 1.82166 1.84918 1.87979 Alpha virt. eigenvalues -- 1.90991 1.92148 1.92833 1.94519 1.96948 Alpha virt. eigenvalues -- 2.00758 2.01072 2.01488 2.04404 2.07478 Alpha virt. eigenvalues -- 2.09633 2.14973 2.15664 2.17365 2.20704 Alpha virt. eigenvalues -- 2.21746 2.23871 2.24936 2.26474 2.29374 Alpha virt. eigenvalues -- 2.30394 2.31697 2.34178 2.34667 2.36872 Alpha virt. eigenvalues -- 2.37262 2.40667 2.42682 2.42790 2.43542 Alpha virt. eigenvalues -- 2.48312 2.50323 2.56774 2.57506 2.58794 Alpha virt. eigenvalues -- 2.62111 2.63033 2.63950 2.64313 2.65353 Alpha virt. eigenvalues -- 2.65920 2.67803 2.68709 2.72209 2.75517 Alpha virt. eigenvalues -- 2.76344 2.78076 2.79563 2.80533 2.81529 Alpha virt. eigenvalues -- 2.82619 2.85149 2.86219 2.87365 2.91224 Alpha virt. eigenvalues -- 2.93093 2.95074 2.95487 2.96309 2.99560 Alpha virt. eigenvalues -- 3.04114 3.06947 3.09746 3.11900 3.13031 Alpha virt. eigenvalues -- 3.14939 3.18289 3.21321 3.21540 3.22990 Alpha virt. eigenvalues -- 3.25061 3.26902 3.27252 3.27935 3.29047 Alpha virt. eigenvalues -- 3.29857 3.30975 3.33386 3.34095 3.35555 Alpha virt. eigenvalues -- 3.35856 3.36387 3.36949 3.40342 3.40990 Alpha virt. eigenvalues -- 3.42533 3.43517 3.45498 3.45957 3.46451 Alpha virt. eigenvalues -- 3.47203 3.48615 3.50429 3.51711 3.53393 Alpha virt. eigenvalues -- 3.53611 3.56139 3.57273 3.57515 3.59858 Alpha virt. eigenvalues -- 3.60161 3.60536 3.61579 3.62857 3.65250 Alpha virt. eigenvalues -- 3.65545 3.68294 3.68746 3.69933 3.70175 Alpha virt. eigenvalues -- 3.74098 3.75906 3.78568 3.79216 3.79707 Alpha virt. eigenvalues -- 3.81962 3.85859 3.90696 3.91491 3.92897 Alpha virt. eigenvalues -- 3.97635 3.99824 4.04223 4.06032 4.10529 Alpha virt. eigenvalues -- 4.11975 4.19110 4.20432 4.22353 4.22774 Alpha virt. eigenvalues -- 4.23902 4.29698 4.36257 4.38261 4.47333 Alpha virt. eigenvalues -- 4.52808 4.57767 4.65320 4.80132 4.90435 Alpha virt. eigenvalues -- 5.07704 5.08758 5.15016 5.28124 5.33131 Alpha virt. eigenvalues -- 5.39667 5.48818 5.86695 6.05291 6.11431 Alpha virt. eigenvalues -- 6.79622 6.81516 6.86734 6.88170 6.98557 Alpha virt. eigenvalues -- 7.00583 7.04258 7.05024 7.17584 7.22391 Alpha virt. eigenvalues -- 7.24955 7.26264 7.29756 7.42447 7.51539 Alpha virt. eigenvalues -- 23.67155 23.91030 23.93665 23.99699 24.02272 Alpha virt. eigenvalues -- 24.03852 24.07611 24.13556 24.15439 24.18818 Alpha virt. eigenvalues -- 24.19524 50.00861 50.02321 50.04982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.788952 -0.686988 0.459419 -0.438290 0.192526 -0.030561 2 C -0.686988 7.216579 -1.755672 1.607834 -1.088412 -0.075848 3 C 0.459419 -1.755672 7.937987 -1.127189 0.546550 -0.571606 4 C -0.438290 1.607834 -1.127189 18.136967 -5.118194 -3.850692 5 C 0.192526 -1.088412 0.546550 -5.118194 11.346203 -0.265680 6 C -0.030561 -0.075848 -0.571606 -3.850692 -0.265680 9.296886 7 C -0.084539 0.315556 0.047725 0.040219 -0.014302 -0.340400 8 C 0.130899 -0.066513 -0.100921 -2.935649 -0.034630 0.959412 9 H -0.021516 0.021300 -0.104271 0.018654 0.006270 0.025915 10 H 0.002254 -0.003957 0.025321 -0.024234 0.020631 -0.068592 11 H 0.000192 0.002062 0.000689 0.020314 -0.143303 0.494529 12 O -0.003529 -0.007024 0.051334 -0.613945 0.653599 -0.012189 13 C 0.002933 -0.042033 -0.093266 -0.704491 0.052603 0.453694 14 C -0.000437 0.002755 -0.014171 0.187369 -0.117415 -0.098795 15 C 0.000067 -0.001107 -0.007153 -0.039807 -0.027388 0.014099 16 H -0.000000 0.000004 0.000134 0.000229 0.001737 -0.000562 17 H 0.000000 -0.000003 -0.000124 -0.001699 -0.001498 0.002907 18 H 0.000000 0.000005 -0.000025 0.002822 0.002500 -0.004361 19 H -0.000000 0.000041 -0.000858 -0.003045 0.000228 0.007576 20 H 0.000003 0.000118 0.002055 0.024378 -0.014314 -0.009656 21 O -0.000151 -0.001156 -0.019734 -0.074555 -0.020450 0.068908 22 H 0.006943 -0.024172 -0.049029 0.433267 -0.065703 0.024976 23 O 0.006285 0.147692 0.040393 -0.011530 0.152874 -0.020643 24 H 0.428255 -0.029165 -0.017579 0.002100 0.001142 -0.000132 25 H 0.387082 -0.014216 -0.015770 0.009916 -0.003041 0.000337 26 H 0.386644 -0.018912 -0.010933 0.014230 -0.002785 0.001848 7 8 9 10 11 12 1 C -0.084539 0.130899 -0.021516 0.002254 0.000192 -0.003529 2 C 0.315556 -0.066513 0.021300 -0.003957 0.002062 -0.007024 3 C 0.047725 -0.100921 -0.104271 0.025321 0.000689 0.051334 4 C 0.040219 -2.935649 0.018654 -0.024234 0.020314 -0.613945 5 C -0.014302 -0.034630 0.006270 0.020631 -0.143303 0.653599 6 C -0.340400 0.959412 0.025915 -0.068592 0.494529 -0.012189 7 C 6.752097 -0.709743 -0.012054 0.404227 -0.051280 -0.060370 8 C -0.709743 9.285182 0.393749 -0.018884 0.029128 -0.024896 9 H -0.012054 0.393749 0.582144 -0.005673 -0.000397 0.000242 10 H 0.404227 -0.018884 -0.005673 0.583584 -0.005623 -0.000604 11 H -0.051280 0.029128 -0.000397 -0.005623 0.561688 -0.002011 12 O -0.060370 -0.024896 0.000242 -0.000604 -0.002011 8.350285 13 C -0.017734 0.110798 0.000053 0.000284 0.001287 0.274746 14 C -0.008937 -0.008717 0.000028 -0.000148 -0.002551 -0.157370 15 C 0.004919 0.002923 0.000001 0.000006 -0.000547 0.000389 16 H -0.000112 -0.000014 0.000000 -0.000000 -0.000001 -0.000539 17 H 0.000494 0.000012 -0.000000 0.000000 0.000000 0.000118 18 H -0.000455 -0.000023 -0.000000 -0.000000 0.000020 -0.000033 19 H 0.000452 -0.000095 -0.000000 0.000000 -0.000021 0.003706 20 H -0.000978 0.000248 -0.000000 -0.000000 0.000026 0.005290 21 O -0.000224 0.011034 0.000017 -0.000020 -0.008017 -0.083779 22 H -0.009325 0.024491 -0.000377 0.000106 -0.000257 0.002606 23 O 0.000315 -0.147922 0.000362 0.000015 0.000005 -0.000717 24 H 0.000637 -0.005113 0.000136 -0.000002 -0.000000 0.000000 25 H 0.013827 -0.013043 -0.000827 -0.000007 0.000000 -0.000003 26 H 0.007238 -0.011851 -0.000850 -0.000002 0.000000 0.000011 13 14 15 16 17 18 1 C 0.002933 -0.000437 0.000067 -0.000000 0.000000 0.000000 2 C -0.042033 0.002755 -0.001107 0.000004 -0.000003 0.000005 3 C -0.093266 -0.014171 -0.007153 0.000134 -0.000124 -0.000025 4 C -0.704491 0.187369 -0.039807 0.000229 -0.001699 0.002822 5 C 0.052603 -0.117415 -0.027388 0.001737 -0.001498 0.002500 6 C 0.453694 -0.098795 0.014099 -0.000562 0.002907 -0.004361 7 C -0.017734 -0.008937 0.004919 -0.000112 0.000494 -0.000455 8 C 0.110798 -0.008717 0.002923 -0.000014 0.000012 -0.000023 9 H 0.000053 0.000028 0.000001 0.000000 -0.000000 -0.000000 10 H 0.000284 -0.000148 0.000006 -0.000000 0.000000 -0.000000 11 H 0.001287 -0.002551 -0.000547 -0.000001 0.000000 0.000020 12 O 0.274746 -0.157370 0.000389 -0.000539 0.000118 -0.000033 13 C 5.180370 0.121900 0.019597 0.019796 -0.001581 -0.005282 14 C 0.121900 5.170647 0.228841 -0.040289 -0.054754 -0.048259 15 C 0.019597 0.228841 5.134992 0.393657 0.432561 0.429850 16 H 0.019796 -0.040289 0.393657 0.573757 -0.028613 -0.029540 17 H -0.001581 -0.054754 0.432561 -0.028613 0.544682 -0.027964 18 H -0.005282 -0.048259 0.429850 -0.029540 -0.027964 0.551919 19 H -0.027197 0.409421 -0.038351 -0.004671 0.006728 -0.005645 20 H -0.046882 0.430689 -0.039145 -0.004920 -0.005255 0.006790 21 O 0.428714 0.044021 -0.027081 0.001067 -0.001022 -0.002196 22 H 0.004210 -0.002376 0.000321 -0.000000 0.000002 0.000000 23 O 0.000447 0.000148 0.000016 0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000096 -0.000001 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000098 0.000001 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000003 -0.000151 0.006943 0.006285 0.428255 2 C 0.000041 0.000118 -0.001156 -0.024172 0.147692 -0.029165 3 C -0.000858 0.002055 -0.019734 -0.049029 0.040393 -0.017579 4 C -0.003045 0.024378 -0.074555 0.433267 -0.011530 0.002100 5 C 0.000228 -0.014314 -0.020450 -0.065703 0.152874 0.001142 6 C 0.007576 -0.009656 0.068908 0.024976 -0.020643 -0.000132 7 C 0.000452 -0.000978 -0.000224 -0.009325 0.000315 0.000637 8 C -0.000095 0.000248 0.011034 0.024491 -0.147922 -0.005113 9 H -0.000000 -0.000000 0.000017 -0.000377 0.000362 0.000136 10 H 0.000000 -0.000000 -0.000020 0.000106 0.000015 -0.000002 11 H -0.000021 0.000026 -0.008017 -0.000257 0.000005 -0.000000 12 O 0.003706 0.005290 -0.083779 0.002606 -0.000717 0.000000 13 C -0.027197 -0.046882 0.428714 0.004210 0.000447 -0.000005 14 C 0.409421 0.430689 0.044021 -0.002376 0.000148 -0.000001 15 C -0.038351 -0.039145 -0.027081 0.000321 0.000016 -0.000000 16 H -0.004671 -0.004920 0.001067 -0.000000 0.000000 -0.000000 17 H 0.006728 -0.005255 -0.001022 0.000002 -0.000000 -0.000000 18 H -0.005645 0.006790 -0.002196 0.000000 -0.000000 0.000000 19 H 0.559126 -0.034295 -0.001451 0.000025 -0.000000 0.000000 20 H -0.034295 0.555872 -0.002308 -0.000001 -0.000002 0.000000 21 O -0.001451 -0.002308 8.087077 -0.000301 0.000004 0.000000 22 H 0.000025 -0.000001 -0.000301 0.511419 0.010234 -0.000030 23 O -0.000000 -0.000002 0.000004 0.010234 8.275876 0.003849 24 H 0.000000 0.000000 0.000000 -0.000030 0.003849 0.506638 25 H -0.000000 0.000000 0.000000 -0.000007 0.002312 -0.021425 26 H 0.000000 0.000000 -0.000000 -0.000003 0.002309 -0.021196 25 26 1 C 0.387082 0.386644 2 C -0.014216 -0.018912 3 C -0.015770 -0.010933 4 C 0.009916 0.014230 5 C -0.003041 -0.002785 6 C 0.000337 0.001848 7 C 0.013827 0.007238 8 C -0.013043 -0.011851 9 H -0.000827 -0.000850 10 H -0.000007 -0.000002 11 H 0.000000 0.000000 12 O -0.000003 0.000011 13 C -0.000096 0.000098 14 C -0.000001 0.000001 15 C -0.000000 0.000000 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 0.000000 -0.000000 22 H -0.000007 -0.000003 23 O 0.002312 0.002309 24 H -0.021425 -0.021196 25 H 0.547985 -0.033594 26 H -0.033594 0.546058 Mulliken charges: 1 1 C -0.526444 2 C 0.501236 3 C 0.776694 4 C 0.445022 5 C -0.059748 6 C -0.001373 7 C -0.277252 8 C -0.869859 9 H 0.097096 10 H 0.091319 11 H 0.104068 12 O -0.375318 13 C 0.267035 14 C -0.041601 15 C -0.481659 16 H 0.118880 17 H 0.135009 18 H 0.129875 19 H 0.128322 20 H 0.132285 21 O -0.398397 22 H 0.132982 23 O -0.462321 24 H 0.151888 25 H 0.140570 26 H 0.141691 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092295 2 C 0.501236 3 C 0.776694 4 C 0.578004 5 C -0.059748 6 C 0.102695 7 C -0.185932 8 C -0.772763 12 O -0.375318 13 C 0.267035 14 C 0.219005 15 C -0.097894 21 O -0.398397 23 O -0.462321 APT charges: 1 1 C -0.124217 2 C 1.015072 3 C -0.260906 4 C -0.091449 5 C 0.521099 6 C -0.054432 7 C -0.040794 8 C -0.034042 9 H 0.049894 10 H 0.031535 11 H 0.062246 12 O -1.062005 13 C 1.258121 14 C -0.013752 15 C 0.067543 16 H -0.021438 17 H 0.000156 18 H -0.002398 19 H -0.005118 20 H 0.000825 21 O -0.701598 22 H 0.103388 23 O -0.752530 24 H 0.018782 25 H 0.018174 26 H 0.017844 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069416 2 C 1.015072 3 C -0.260906 4 C 0.011939 5 C 0.521099 6 C 0.007814 7 C -0.009259 8 C 0.015852 12 O -1.062005 13 C 1.258121 14 C -0.018045 15 C 0.043863 21 O -0.701598 23 O -0.752530 Electronic spatial extent (au): = 3934.3263 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3585 Y= 2.2321 Z= -1.1774 Tot= 2.5490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3690 YY= -84.1070 ZZ= -86.6227 XY= 13.0368 XZ= 6.3076 YZ= -2.0344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6639 YY= -4.0741 ZZ= -6.5898 XY= 13.0368 XZ= 6.3076 YZ= -2.0344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9305 YYY= 23.9592 ZZZ= 0.9870 XYY= -25.7850 XXY= 10.5003 XXZ= -8.6744 XZZ= 2.3899 YZZ= -7.6153 YYZ= -1.0588 XYZ= 5.7087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3988.7058 YYYY= -756.5378 ZZZZ= -209.5730 XXXY= 97.7306 XXXZ= 67.5943 YYYX= 54.0590 YYYZ= 3.3845 ZZZX= 7.8238 ZZZY= 1.3475 XXYY= -894.9278 XXZZ= -762.7257 YYZZ= -171.1332 XXYZ= -9.8926 YYXZ= 6.0175 ZZXY= -5.7642 N-N= 8.357794938673D+02 E-N=-3.193824068652D+03 KE= 6.496919835890D+02 Exact polarizability: 189.899 -2.644 142.090 5.461 3.178 93.296 Approx polarizability: 237.859 -7.441 243.485 10.534 10.539 152.116 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 --- -1.7207 -0.0006 -0.0004 0.0004 1.4639 5.0307 Low frequencies --- 21.6772 42.9876 44.6536 Diagonal vibrational polarizability: 51.8309210 57.6228633 100.3846945 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 -- 21.6753 42.9876 44.6535 Red. masses -- 3.9950 3.3940 4.1932 Frc consts -- 0.0011 0.0037 0.0049 IR Inten -- 0.7502 0.5019 6.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.13 -0.02 0.04 0.09 -0.06 -0.02 0.33 2 6 0.06 0.01 -0.06 0.00 0.02 0.00 0.00 -0.01 -0.02 3 6 0.03 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.01 -0.02 4 6 0.04 -0.04 0.05 -0.00 -0.00 -0.02 0.00 -0.01 -0.04 5 6 0.01 -0.06 0.10 -0.01 -0.01 -0.03 -0.00 -0.01 -0.03 6 6 -0.02 -0.06 0.12 -0.02 -0.01 -0.04 -0.00 -0.01 -0.04 7 6 -0.03 -0.04 0.08 -0.03 0.00 -0.04 -0.00 -0.01 -0.03 8 6 0.00 -0.01 0.02 -0.02 0.01 -0.02 -0.00 -0.01 -0.01 9 1 -0.00 0.01 -0.01 -0.03 0.02 -0.02 -0.01 -0.01 0.00 10 1 -0.05 -0.03 0.09 -0.04 0.00 -0.05 -0.00 -0.01 -0.04 11 1 -0.04 -0.08 0.16 -0.03 -0.02 -0.05 0.00 -0.01 -0.04 12 8 0.02 -0.11 0.13 -0.01 -0.01 -0.03 -0.00 -0.03 0.01 13 6 -0.04 0.02 0.01 0.04 -0.09 0.06 -0.00 0.04 -0.01 14 6 0.01 -0.08 0.04 0.01 -0.04 0.06 0.01 -0.06 0.09 15 6 -0.09 0.12 -0.15 -0.06 0.25 -0.11 0.03 -0.04 0.10 16 1 -0.04 0.03 -0.11 -0.07 0.23 -0.06 0.04 -0.11 0.17 17 1 -0.21 0.36 -0.06 -0.19 0.48 -0.02 0.07 0.06 0.12 18 1 -0.09 0.13 -0.43 0.02 0.29 -0.38 -0.01 -0.05 0.02 19 1 0.13 -0.32 -0.05 0.15 -0.24 -0.02 -0.02 -0.15 0.06 20 1 0.00 -0.10 0.31 -0.10 -0.09 0.31 0.06 -0.05 0.17 21 8 -0.13 0.18 -0.10 0.10 -0.20 0.13 -0.02 0.14 -0.08 22 1 0.06 -0.04 0.04 0.01 -0.01 -0.02 0.01 -0.01 -0.04 23 8 0.09 0.01 -0.06 0.02 0.02 -0.05 0.05 0.01 -0.28 24 1 0.09 0.06 -0.18 -0.02 0.05 0.11 -0.07 -0.02 0.37 25 1 0.00 0.06 -0.14 0.02 0.06 0.12 0.10 0.07 0.47 26 1 0.10 0.03 -0.13 -0.08 0.02 0.10 -0.26 -0.12 0.40 4 5 6 A A A Frequencies -- 60.9240 94.6399 150.2637 Red. masses -- 2.6218 4.5143 1.1988 Frc consts -- 0.0057 0.0238 0.0159 IR Inten -- 2.2303 2.2635 0.0850 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.05 -0.01 0.08 -0.04 -0.01 0.00 0.03 2 6 0.05 0.03 -0.00 0.01 0.02 0.02 0.00 -0.00 -0.00 3 6 0.02 -0.02 0.00 -0.03 -0.02 0.00 0.01 -0.00 -0.06 4 6 0.02 -0.06 0.04 0.01 -0.05 -0.15 0.01 0.00 -0.07 5 6 0.00 -0.08 0.04 -0.01 -0.07 -0.13 0.00 -0.00 -0.01 6 6 -0.03 -0.08 -0.01 -0.06 -0.07 0.01 -0.01 -0.00 0.06 7 6 -0.04 -0.04 -0.05 -0.10 -0.05 0.17 -0.00 -0.00 0.03 8 6 -0.02 -0.01 -0.04 -0.09 -0.03 0.17 0.01 -0.00 -0.03 9 1 -0.02 0.02 -0.08 -0.12 -0.01 0.32 0.01 -0.00 -0.04 10 1 -0.06 -0.04 -0.09 -0.15 -0.05 0.30 -0.01 -0.00 0.07 11 1 -0.04 -0.10 -0.01 -0.07 -0.09 0.02 -0.02 -0.00 0.13 12 8 0.00 -0.10 0.07 -0.01 -0.07 -0.15 -0.00 -0.00 0.01 13 6 -0.02 0.00 0.01 0.04 -0.00 -0.10 -0.00 0.00 0.00 14 6 -0.09 0.19 -0.10 -0.04 0.02 0.05 -0.00 0.00 0.00 15 6 -0.03 0.06 0.02 0.07 0.14 0.18 -0.00 -0.00 -0.00 16 1 -0.11 0.26 -0.12 -0.01 0.16 0.32 -0.00 0.00 -0.01 17 1 -0.02 -0.26 -0.09 0.18 0.20 0.18 -0.01 -0.01 -0.00 18 1 0.07 0.08 0.34 0.13 0.16 0.15 -0.00 -0.00 0.00 19 1 -0.14 0.48 -0.01 -0.13 -0.03 0.05 -0.00 0.00 0.00 20 1 -0.17 0.19 -0.41 -0.09 0.00 0.08 -0.00 0.00 -0.00 21 8 -0.00 -0.03 0.03 0.12 0.05 -0.14 -0.01 0.00 0.00 22 1 0.05 -0.06 0.08 0.05 -0.05 -0.24 0.02 0.00 -0.10 23 8 0.11 0.02 -0.05 0.05 0.01 0.08 0.00 -0.00 0.02 24 1 0.05 0.11 0.07 0.05 0.12 -0.13 -0.10 -0.02 0.56 25 1 0.03 0.09 0.06 -0.09 0.15 -0.03 0.20 -0.45 -0.26 26 1 -0.03 0.08 0.05 0.02 0.03 -0.01 -0.11 0.48 -0.28 7 8 9 A A A Frequencies -- 150.9793 185.7760 207.9182 Red. masses -- 2.9178 3.3914 1.3463 Frc consts -- 0.0392 0.0690 0.0343 IR Inten -- 0.1091 1.9492 0.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.08 -0.02 0.16 -0.00 0.02 -0.04 0.01 2 6 -0.01 0.00 0.03 0.04 -0.03 0.01 -0.00 0.01 -0.00 3 6 -0.04 -0.01 0.21 -0.03 -0.12 -0.00 0.02 0.03 -0.00 4 6 -0.04 -0.01 0.20 -0.06 -0.06 -0.02 0.02 0.01 0.03 5 6 -0.01 -0.00 0.02 -0.02 0.02 -0.02 0.00 -0.01 0.03 6 6 0.02 0.00 -0.13 0.06 0.01 -0.02 -0.02 -0.01 0.04 7 6 -0.00 0.00 -0.04 0.08 -0.06 -0.00 -0.02 0.01 -0.00 8 6 -0.03 -0.00 0.14 0.02 -0.12 0.01 0.00 0.03 -0.03 9 1 -0.04 -0.00 0.17 0.04 -0.17 0.01 0.00 0.05 -0.08 10 1 0.01 0.01 -0.13 0.14 -0.07 0.00 -0.04 0.01 -0.02 11 1 0.04 0.00 -0.32 0.09 0.05 -0.03 -0.03 -0.03 0.06 12 8 0.00 0.01 -0.04 -0.08 0.15 -0.06 0.02 -0.04 0.01 13 6 0.01 -0.01 -0.03 -0.06 0.08 0.01 0.00 -0.01 -0.03 14 6 0.00 -0.01 -0.01 -0.04 0.04 0.00 -0.03 0.06 -0.06 15 6 0.02 0.01 0.02 -0.06 -0.06 -0.00 0.03 0.01 0.03 16 1 0.01 -0.00 0.07 0.08 -0.42 0.20 0.15 -0.41 0.39 17 1 0.06 0.05 0.03 0.07 0.29 0.08 0.29 0.48 0.14 18 1 0.02 0.01 -0.01 -0.37 -0.13 -0.30 -0.30 -0.07 -0.34 19 1 -0.02 -0.02 -0.01 -0.06 0.02 -0.00 -0.08 0.13 -0.03 20 1 -0.00 -0.01 0.01 0.02 0.06 0.02 -0.04 0.06 -0.14 21 8 0.03 -0.01 -0.03 -0.04 -0.01 0.06 0.00 -0.04 -0.01 22 1 -0.04 -0.01 0.25 -0.12 -0.06 -0.03 0.04 0.01 0.05 23 8 0.01 0.01 -0.15 0.21 -0.05 0.03 -0.04 0.02 -0.00 24 1 -0.05 -0.02 0.25 0.09 0.26 0.01 -0.01 -0.07 -0.00 25 1 0.07 -0.37 -0.36 -0.10 0.19 -0.01 0.04 -0.04 0.02 26 1 0.05 0.39 -0.34 -0.09 0.17 -0.01 0.03 -0.05 0.01 10 11 12 A A A Frequencies -- 230.5488 265.3976 314.2841 Red. masses -- 3.6248 4.6653 3.9822 Frc consts -- 0.1135 0.1936 0.2318 IR Inten -- 1.1694 2.9861 6.6649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.18 0.13 -0.02 -0.17 0.13 -0.03 2 6 -0.02 0.01 0.00 -0.10 -0.02 -0.02 -0.08 -0.04 -0.02 3 6 -0.01 0.01 -0.01 -0.09 -0.06 0.00 -0.03 -0.03 -0.03 4 6 0.03 -0.02 -0.12 -0.09 -0.06 0.15 0.00 0.00 -0.11 5 6 0.02 -0.05 -0.09 -0.02 -0.02 0.09 0.03 0.03 -0.00 6 6 -0.02 -0.04 -0.14 -0.07 -0.03 0.17 0.06 0.03 -0.09 7 6 -0.07 -0.01 0.00 -0.05 -0.03 0.02 0.06 -0.00 -0.02 8 6 -0.07 0.01 0.13 -0.05 -0.06 -0.15 0.01 -0.04 0.10 9 1 -0.11 0.04 0.30 -0.01 -0.07 -0.36 -0.01 -0.08 0.24 10 1 -0.11 -0.01 0.04 -0.02 -0.03 -0.00 0.10 -0.01 -0.02 11 1 -0.04 -0.07 -0.21 -0.09 -0.05 0.26 0.08 0.05 -0.14 12 8 0.00 -0.07 0.09 0.04 0.01 -0.04 0.07 -0.06 0.16 13 6 0.05 0.08 0.13 0.11 0.05 -0.01 0.02 -0.04 0.04 14 6 0.07 0.11 0.04 0.15 0.03 -0.01 0.09 -0.02 -0.09 15 6 -0.08 -0.12 -0.13 0.12 -0.03 -0.09 0.20 0.08 0.00 16 1 0.14 -0.37 -0.20 0.15 -0.03 -0.15 0.11 0.09 0.18 17 1 -0.14 0.00 -0.08 0.07 -0.06 -0.09 0.34 0.17 0.01 18 1 -0.37 -0.19 -0.26 0.09 -0.03 -0.07 0.28 0.10 -0.04 19 1 0.16 0.21 0.06 0.20 0.03 -0.02 0.10 0.09 -0.06 20 1 0.14 0.14 -0.06 0.21 0.05 -0.00 0.05 -0.02 -0.17 21 8 0.14 0.11 0.11 0.23 0.08 -0.03 -0.17 -0.03 0.04 22 1 0.07 -0.02 -0.16 -0.14 -0.06 0.21 -0.03 0.01 -0.16 23 8 -0.05 0.01 -0.00 -0.05 -0.03 -0.02 -0.06 -0.04 -0.01 24 1 -0.02 -0.04 -0.00 -0.06 0.23 -0.00 -0.03 0.26 0.01 25 1 -0.00 -0.05 -0.03 -0.26 0.17 -0.02 -0.28 0.16 -0.05 26 1 0.02 -0.00 -0.03 -0.28 0.14 -0.02 -0.28 0.16 -0.05 13 14 15 A A A Frequencies -- 360.4098 411.7931 430.2694 Red. masses -- 4.4025 7.2578 3.1975 Frc consts -- 0.3369 0.7251 0.3488 IR Inten -- 4.5863 6.6022 0.3556 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.13 0.02 0.00 -0.08 -0.00 -0.01 0.00 0.02 2 6 0.07 -0.00 0.01 0.04 -0.16 0.00 0.03 -0.00 -0.17 3 6 -0.04 -0.03 -0.01 -0.03 -0.04 -0.01 0.04 0.01 -0.19 4 6 -0.05 -0.04 -0.01 -0.11 0.22 -0.02 -0.02 0.00 0.20 5 6 -0.04 -0.01 -0.01 -0.10 0.26 0.00 0.01 0.00 -0.04 6 6 -0.15 -0.02 -0.02 -0.15 0.29 -0.02 0.03 0.01 -0.18 7 6 -0.18 -0.01 -0.03 -0.04 0.10 -0.01 -0.04 -0.00 0.22 8 6 -0.16 -0.01 -0.03 -0.08 -0.00 0.01 0.01 0.01 -0.04 9 1 -0.18 0.04 -0.04 -0.10 0.02 0.04 0.01 0.01 -0.04 10 1 -0.18 -0.01 -0.03 0.11 0.08 0.02 -0.09 -0.01 0.51 11 1 -0.20 -0.09 -0.05 -0.10 0.38 0.03 0.06 0.01 -0.37 12 8 -0.05 0.13 0.00 0.07 -0.18 0.11 0.00 -0.01 0.00 13 6 -0.00 0.08 0.04 0.05 -0.13 0.01 -0.00 0.00 0.01 14 6 0.15 0.00 -0.06 -0.04 -0.01 -0.01 0.00 0.00 0.00 15 6 0.23 0.04 -0.04 -0.05 -0.00 -0.00 0.00 0.00 0.00 16 1 0.15 0.10 0.04 -0.03 -0.04 0.01 -0.00 0.00 0.00 17 1 0.30 0.05 -0.05 -0.05 0.05 0.01 0.00 0.00 0.00 18 1 0.32 0.07 -0.01 -0.08 -0.01 -0.06 0.00 0.00 0.00 19 1 0.19 -0.03 -0.08 -0.03 0.17 0.04 0.00 0.00 0.00 20 1 0.23 0.02 0.00 -0.16 -0.03 -0.19 -0.00 0.00 -0.00 21 8 -0.11 0.02 0.09 0.13 0.01 -0.09 -0.02 -0.00 0.01 22 1 -0.09 -0.04 -0.01 -0.35 0.25 -0.04 -0.07 -0.01 0.50 23 8 0.13 -0.01 0.02 0.26 -0.20 0.03 -0.01 -0.01 0.06 24 1 0.00 -0.26 -0.01 0.04 -0.04 0.00 -0.02 0.01 0.17 25 1 0.25 -0.16 0.04 -0.04 -0.07 -0.01 0.17 0.04 0.12 26 1 0.25 -0.16 0.04 -0.03 -0.06 -0.01 -0.24 -0.03 0.04 16 17 18 A A A Frequencies -- 488.6858 513.4277 574.7226 Red. masses -- 3.8497 3.5904 2.3416 Frc consts -- 0.5417 0.5576 0.4557 IR Inten -- 1.3105 5.7362 2.7410 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 2 6 -0.03 0.20 -0.02 0.04 0.01 -0.21 -0.02 0.01 0.06 3 6 -0.14 -0.08 -0.05 0.01 -0.00 -0.10 -0.01 -0.00 -0.01 4 6 -0.17 -0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.02 -0.01 5 6 -0.08 0.04 0.01 -0.02 -0.02 0.29 -0.02 0.01 -0.01 6 6 0.07 0.06 -0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.02 7 6 0.12 -0.05 0.02 -0.01 0.02 -0.13 0.01 -0.01 0.03 8 6 0.00 -0.16 0.01 -0.07 -0.00 0.18 0.01 -0.02 -0.02 9 1 0.07 -0.34 0.05 -0.09 -0.00 0.33 0.02 -0.03 -0.00 10 1 0.23 -0.06 0.04 0.04 0.03 -0.42 0.02 -0.02 0.10 11 1 0.14 0.17 0.02 0.01 -0.04 -0.27 0.02 0.06 0.02 12 8 -0.03 -0.08 0.05 0.02 0.07 0.02 0.02 -0.10 0.08 13 6 0.01 -0.07 0.03 -0.01 0.04 -0.08 -0.07 0.21 -0.15 14 6 0.01 -0.03 -0.03 -0.03 -0.01 -0.02 -0.02 0.05 -0.05 15 6 0.03 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.01 16 1 0.00 0.01 0.03 -0.03 0.01 0.02 0.00 -0.01 0.02 17 1 0.06 0.05 -0.01 0.01 -0.04 -0.01 0.13 -0.14 -0.05 18 1 0.07 0.02 -0.05 -0.01 -0.01 0.05 -0.04 -0.03 0.18 19 1 0.04 0.12 0.01 -0.07 -0.18 -0.07 -0.08 -0.58 -0.22 20 1 -0.05 -0.03 -0.15 0.03 -0.01 0.14 0.24 0.08 0.56 21 8 0.06 0.02 -0.03 0.08 -0.03 -0.04 0.04 -0.08 0.05 22 1 -0.28 -0.04 -0.03 0.05 -0.02 -0.26 -0.05 0.02 0.04 23 8 -0.03 0.21 0.01 -0.01 -0.01 0.08 0.01 0.01 -0.02 24 1 -0.20 -0.28 -0.03 -0.04 -0.02 0.21 -0.02 -0.03 -0.07 25 1 0.38 -0.09 0.06 0.27 0.06 0.16 -0.07 -0.04 -0.05 26 1 0.32 -0.11 0.07 -0.32 -0.08 0.05 0.12 0.02 -0.01 19 20 21 A A A Frequencies -- 595.0111 598.3812 629.8988 Red. masses -- 4.5384 5.8759 3.3723 Frc consts -- 0.9467 1.2396 0.7883 IR Inten -- 29.3538 0.1226 1.4120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.16 -0.05 -0.06 -0.05 -0.00 0.01 0.01 0.04 2 6 -0.16 0.08 -0.03 -0.06 0.05 0.09 -0.02 -0.03 0.22 3 6 -0.09 0.12 -0.01 -0.09 -0.08 -0.05 0.04 0.02 -0.17 4 6 -0.01 -0.02 0.00 0.03 -0.21 -0.03 0.01 -0.01 -0.04 5 6 -0.02 -0.08 -0.01 0.23 0.03 0.06 -0.04 -0.02 0.20 6 6 0.11 -0.09 0.02 0.04 0.06 -0.04 0.03 -0.02 -0.08 7 6 0.06 0.09 0.01 -0.07 0.17 0.04 -0.02 0.01 0.07 8 6 0.08 0.14 0.02 -0.21 -0.05 -0.08 0.01 0.02 -0.04 9 1 0.12 0.05 0.02 -0.16 -0.17 -0.06 -0.02 0.03 0.11 10 1 -0.10 0.11 -0.03 0.04 0.15 0.13 -0.07 0.01 0.15 11 1 0.10 -0.10 0.01 -0.11 -0.16 -0.14 0.05 -0.04 -0.33 12 8 -0.06 -0.02 -0.01 0.27 0.10 0.04 -0.07 0.09 0.06 13 6 -0.03 -0.00 0.02 0.14 -0.02 -0.08 -0.04 -0.04 0.03 14 6 0.00 -0.01 -0.02 -0.00 0.06 0.08 -0.06 -0.10 -0.08 15 6 0.03 -0.00 -0.01 -0.13 0.01 0.07 0.01 -0.01 -0.02 16 1 -0.00 0.02 0.03 0.02 -0.08 -0.12 -0.12 0.07 0.14 17 1 0.06 0.02 -0.01 -0.28 -0.05 0.07 0.11 0.06 -0.01 18 1 0.06 0.01 -0.02 -0.29 -0.04 0.06 0.15 0.03 -0.04 19 1 0.03 0.02 -0.01 -0.11 0.01 0.08 -0.04 0.03 -0.05 20 1 0.02 -0.01 -0.03 -0.11 0.03 0.07 -0.08 -0.09 -0.16 21 8 0.02 0.02 0.01 -0.10 -0.06 -0.05 0.11 0.04 -0.03 22 1 0.18 -0.05 0.03 -0.11 -0.19 -0.04 0.05 -0.02 -0.03 23 8 0.26 0.01 0.05 0.05 0.04 -0.02 -0.00 -0.01 -0.07 24 1 -0.55 -0.41 -0.11 -0.17 -0.16 -0.14 0.11 0.06 -0.24 25 1 -0.03 -0.23 -0.02 -0.12 -0.12 -0.09 -0.41 -0.10 -0.22 26 1 -0.04 -0.23 -0.01 0.21 -0.03 -0.02 0.43 0.15 -0.07 22 23 24 A A A Frequencies -- 683.6631 700.3592 728.9432 Red. masses -- 4.0662 1.9889 5.2797 Frc consts -- 1.1197 0.5748 1.6529 IR Inten -- 0.6942 25.5755 6.0598 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 0.01 0.00 0.01 0.16 0.05 0.04 2 6 0.04 -0.03 -0.09 -0.00 -0.01 0.03 0.03 -0.10 0.02 3 6 -0.06 -0.02 0.16 0.02 0.00 -0.16 -0.12 0.03 -0.05 4 6 0.01 -0.13 -0.03 -0.02 -0.03 0.09 -0.12 -0.13 -0.02 5 6 0.10 -0.01 -0.13 0.03 -0.00 -0.10 -0.08 -0.07 0.06 6 6 0.08 0.02 -0.00 0.01 0.00 0.07 0.16 0.01 0.04 7 6 0.00 0.18 0.02 0.03 0.05 -0.15 0.08 0.33 0.05 8 6 -0.08 0.04 -0.05 -0.03 0.01 0.09 -0.04 0.12 0.00 9 1 -0.02 -0.04 -0.19 -0.10 -0.03 0.57 0.08 -0.09 -0.09 10 1 -0.01 0.17 0.12 -0.02 0.04 0.12 0.02 0.35 -0.16 11 1 -0.05 -0.11 0.23 -0.08 -0.04 0.53 0.16 -0.03 -0.25 12 8 -0.03 0.06 0.13 -0.01 0.00 0.00 -0.11 -0.17 -0.10 13 6 -0.07 0.02 0.04 -0.00 0.00 0.00 -0.03 -0.01 -0.00 14 6 -0.13 -0.16 -0.17 -0.01 -0.01 -0.01 0.08 0.10 0.10 15 6 -0.03 -0.02 -0.02 -0.00 -0.00 -0.00 0.07 0.01 -0.02 16 1 -0.28 0.12 0.31 -0.02 0.01 0.02 0.21 -0.07 -0.18 17 1 0.24 0.07 -0.03 0.01 0.01 -0.00 -0.04 -0.05 -0.02 18 1 0.22 0.05 0.01 0.02 0.00 -0.00 -0.07 -0.03 -0.01 19 1 -0.11 -0.15 -0.17 -0.01 -0.01 -0.01 0.11 0.06 0.08 20 1 -0.09 -0.15 -0.10 -0.01 -0.01 -0.01 0.10 0.11 0.11 21 8 0.13 0.06 0.03 0.00 0.00 0.00 -0.05 -0.02 -0.00 22 1 0.01 -0.13 0.01 -0.07 -0.05 0.48 -0.04 -0.14 -0.14 23 8 -0.03 -0.04 0.02 -0.00 -0.01 -0.01 -0.04 -0.10 -0.02 24 1 0.10 0.07 0.15 0.04 0.02 -0.04 0.34 0.20 0.03 25 1 0.20 0.10 0.12 -0.09 -0.02 -0.05 -0.00 0.07 -0.01 26 1 -0.24 -0.04 0.03 0.10 0.04 -0.01 0.12 0.11 0.00 25 26 27 A A A Frequencies -- 796.9253 812.2117 860.3577 Red. masses -- 1.5916 1.4189 3.8315 Frc consts -- 0.5955 0.5515 1.6710 IR Inten -- 15.9646 9.5130 14.7730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.09 0.05 0.02 2 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.03 -0.01 3 6 -0.03 0.01 0.09 0.00 -0.00 0.00 -0.10 0.06 -0.02 4 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.07 5 6 -0.03 -0.01 0.09 0.00 0.00 0.01 -0.05 -0.01 -0.10 6 6 0.02 -0.02 -0.10 -0.00 -0.00 -0.00 0.03 -0.13 -0.01 7 6 0.01 -0.00 -0.05 0.00 -0.00 -0.00 -0.02 -0.07 0.03 8 6 0.03 0.02 -0.10 0.00 -0.00 -0.01 0.07 0.09 0.08 9 1 -0.06 0.00 0.44 -0.01 0.00 0.03 0.14 0.10 -0.37 10 1 -0.15 -0.02 0.68 -0.01 -0.00 0.04 -0.21 -0.03 -0.34 11 1 -0.06 -0.03 0.42 -0.01 -0.01 0.01 0.03 -0.12 0.12 12 8 -0.02 0.02 0.02 -0.01 0.02 -0.02 0.00 0.16 0.22 13 6 0.00 -0.02 -0.03 0.04 -0.12 0.08 0.04 -0.07 -0.09 14 6 0.03 0.03 0.04 -0.02 0.07 -0.05 0.04 0.05 0.05 15 6 0.02 0.01 0.00 -0.01 0.03 -0.02 0.02 0.03 0.02 16 1 0.09 -0.02 -0.10 0.06 -0.17 0.12 0.22 -0.10 -0.21 17 1 -0.08 -0.01 0.01 0.39 -0.22 -0.16 -0.15 -0.07 0.02 18 1 -0.04 -0.01 -0.03 -0.30 -0.06 0.37 -0.19 -0.03 0.02 19 1 -0.01 0.04 0.05 0.34 -0.27 -0.21 -0.06 -0.00 0.04 20 1 0.01 0.03 -0.00 -0.24 -0.01 0.41 -0.10 0.01 0.06 21 8 0.00 -0.03 -0.04 -0.01 0.03 -0.02 0.03 -0.08 -0.13 22 1 0.03 0.01 -0.17 0.01 0.00 -0.02 -0.15 0.00 0.41 23 8 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.00 24 1 0.01 0.01 0.06 -0.00 -0.00 0.00 0.07 0.03 0.01 25 1 0.09 0.04 0.05 -0.00 -0.00 0.00 0.14 0.03 0.02 26 1 -0.08 -0.03 0.01 -0.00 -0.00 -0.00 0.13 0.03 0.03 28 29 30 A A A Frequencies -- 895.2515 923.2872 949.9915 Red. masses -- 3.5796 1.4225 1.6728 Frc consts -- 1.6903 0.7145 0.8895 IR Inten -- 38.2803 0.5010 20.7257 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.09 0.02 -0.00 -0.01 -0.03 0.01 0.02 -0.02 2 6 -0.12 -0.04 -0.02 0.01 0.00 0.01 -0.02 -0.00 0.01 3 6 -0.14 0.06 -0.02 0.00 -0.01 0.05 -0.01 0.00 0.04 4 6 -0.12 0.06 0.03 0.01 -0.00 -0.05 0.03 0.02 -0.16 5 6 -0.03 -0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.01 0.11 6 6 0.02 -0.11 0.05 -0.02 -0.00 0.11 0.01 0.00 -0.05 7 6 -0.01 -0.06 -0.02 -0.00 0.00 0.02 -0.00 0.00 0.02 8 6 0.08 0.08 -0.04 0.01 0.00 -0.11 -0.00 -0.00 0.02 9 1 0.04 0.01 0.35 -0.11 -0.02 0.63 0.02 -0.01 -0.11 10 1 -0.26 -0.04 0.08 0.03 0.01 -0.08 0.01 0.00 -0.05 11 1 0.09 -0.08 -0.26 0.10 0.02 -0.62 -0.04 -0.01 0.21 12 8 0.18 -0.01 -0.07 -0.02 0.01 0.03 0.02 -0.03 -0.07 13 6 0.10 0.06 0.04 -0.01 -0.01 -0.01 0.02 0.01 0.02 14 6 0.00 -0.06 -0.09 -0.00 0.01 0.01 0.01 -0.01 -0.01 15 6 -0.12 -0.02 0.03 0.02 0.00 -0.00 -0.03 -0.01 0.00 16 1 -0.31 0.09 0.27 0.06 -0.02 -0.06 -0.11 0.03 0.10 17 1 0.06 0.07 0.03 -0.02 -0.02 -0.00 0.04 0.03 0.00 18 1 0.07 0.04 0.06 -0.02 -0.01 -0.01 0.04 0.01 0.02 19 1 0.05 -0.04 -0.09 -0.02 0.00 0.01 0.07 0.01 -0.02 20 1 0.06 -0.05 -0.09 -0.03 0.00 0.01 0.06 0.01 -0.02 21 8 -0.04 0.05 0.09 0.01 -0.01 -0.02 -0.01 0.02 0.03 22 1 -0.12 0.08 -0.32 -0.04 -0.02 0.33 -0.15 -0.02 0.89 23 8 0.00 -0.09 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 24 1 -0.01 -0.02 0.00 -0.00 0.00 0.07 -0.04 -0.02 0.04 25 1 0.28 0.03 0.04 0.06 0.04 0.04 0.14 0.04 0.05 26 1 0.27 0.02 0.07 -0.13 -0.04 0.00 -0.04 -0.04 0.02 31 32 33 A A A Frequencies -- 980.2713 986.4172 1016.1517 Red. masses -- 1.9690 1.3406 2.2833 Frc consts -- 1.1148 0.7685 1.3891 IR Inten -- 20.9640 0.2866 13.2802 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.16 0.01 -0.00 -0.00 0.00 -0.01 0.04 0.00 2 6 -0.13 -0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.01 3 6 0.03 -0.02 0.00 -0.00 -0.00 0.00 0.03 -0.01 0.01 4 6 0.10 0.01 0.02 0.00 0.01 -0.03 0.03 -0.10 0.01 5 6 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 6 6 -0.04 0.04 -0.00 -0.01 -0.01 0.08 -0.09 0.08 0.00 7 6 0.00 0.02 -0.00 0.02 0.01 -0.13 0.01 0.02 -0.00 8 6 -0.01 -0.03 -0.00 -0.02 -0.00 0.07 0.07 0.02 0.01 9 1 -0.00 -0.04 -0.01 0.07 0.01 -0.43 0.07 0.04 0.01 10 1 0.12 0.00 0.04 -0.12 -0.02 0.72 0.08 0.01 0.04 11 1 -0.09 -0.02 -0.04 0.08 0.01 -0.46 -0.08 0.10 -0.08 12 8 -0.03 -0.00 -0.01 0.00 0.00 0.00 -0.08 0.01 0.05 13 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.03 14 6 -0.05 0.01 0.03 -0.00 0.00 0.00 0.17 0.04 -0.03 15 6 0.07 0.00 -0.03 0.00 0.00 -0.00 -0.16 -0.01 0.05 16 1 0.15 -0.04 -0.13 0.01 -0.00 -0.01 -0.37 0.11 0.32 17 1 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 0.04 0.12 0.07 18 1 -0.00 -0.02 -0.05 -0.00 -0.00 -0.00 0.06 0.05 0.11 19 1 -0.12 -0.01 0.04 -0.01 -0.00 0.00 0.48 0.09 -0.06 20 1 -0.11 -0.01 0.04 -0.01 -0.00 0.00 0.46 0.11 -0.08 21 8 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.06 22 1 0.24 -0.00 0.01 -0.03 0.00 0.12 0.15 -0.12 -0.03 23 8 -0.01 -0.09 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.00 24 1 -0.45 -0.26 -0.09 0.01 0.01 -0.01 -0.14 -0.08 -0.04 25 1 0.48 -0.05 0.03 -0.03 -0.01 -0.01 0.10 -0.03 -0.00 26 1 0.47 -0.05 0.14 0.00 0.01 -0.01 0.12 -0.02 0.04 34 35 36 A A A Frequencies -- 1022.1832 1048.0926 1084.7038 Red. masses -- 4.5614 1.9109 1.7327 Frc consts -- 2.8081 1.2368 1.2011 IR Inten -- 0.1492 0.6511 3.0766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 0.03 0.01 -0.16 0.07 -0.05 0.01 2 6 0.00 -0.01 -0.00 -0.04 -0.01 0.21 -0.08 0.00 -0.01 3 6 0.02 -0.01 0.00 0.01 0.00 -0.08 -0.12 0.11 -0.02 4 6 0.08 0.31 0.03 -0.00 -0.00 0.03 0.06 -0.02 0.01 5 6 -0.03 -0.02 -0.03 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 6 6 0.22 -0.17 0.03 -0.00 0.00 -0.00 -0.02 0.07 -0.00 7 6 0.02 0.05 0.01 0.00 0.00 -0.00 0.03 -0.07 0.00 8 6 -0.29 -0.14 -0.06 -0.00 -0.00 0.02 -0.06 -0.02 -0.01 9 1 -0.27 -0.22 -0.04 0.02 0.00 -0.12 -0.05 -0.08 -0.01 10 1 0.11 0.03 -0.00 -0.00 0.00 0.01 0.31 -0.11 0.05 11 1 0.20 -0.22 0.03 -0.00 -0.00 0.01 0.11 0.25 0.02 12 8 -0.04 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.00 14 6 0.10 0.03 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.03 15 6 -0.09 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.02 0.02 16 1 -0.21 0.06 0.18 -0.00 0.00 0.00 0.05 -0.02 -0.05 17 1 0.03 0.07 0.04 -0.00 0.00 0.00 -0.06 -0.03 0.02 18 1 0.04 0.03 0.06 -0.00 0.00 0.00 -0.08 -0.01 0.01 19 1 0.31 0.07 -0.03 0.00 0.00 -0.00 -0.04 -0.02 -0.02 20 1 0.31 0.08 -0.04 0.00 0.00 -0.00 -0.05 -0.03 -0.02 21 8 0.01 -0.03 -0.05 0.00 -0.00 -0.00 -0.00 0.01 0.01 22 1 0.20 0.31 -0.01 0.03 0.00 -0.15 0.73 -0.11 0.12 23 8 -0.00 -0.01 -0.00 0.01 0.00 -0.04 0.02 -0.01 0.00 24 1 -0.09 -0.06 -0.02 -0.06 -0.02 0.33 0.30 0.16 0.06 25 1 0.06 -0.01 0.00 0.51 0.26 0.25 -0.10 0.06 0.03 26 1 0.07 -0.01 0.02 -0.55 -0.27 0.04 -0.09 0.06 -0.05 37 38 39 A A A Frequencies -- 1092.1073 1112.1305 1117.3605 Red. masses -- 2.4107 1.6920 1.5969 Frc consts -- 1.6940 1.2330 1.1747 IR Inten -- 88.3657 1.5539 11.5429 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.00 2 6 -0.04 0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.00 3 6 -0.05 0.03 -0.01 -0.01 0.00 -0.00 0.04 0.01 0.01 4 6 0.00 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.08 -0.00 5 6 0.04 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 6 6 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.11 0.04 0.02 7 6 -0.01 -0.06 -0.00 0.01 0.02 0.00 -0.02 -0.10 -0.01 8 6 -0.01 0.02 -0.00 0.02 -0.02 0.00 -0.09 0.07 -0.01 9 1 -0.04 0.08 -0.00 0.06 -0.11 0.01 -0.30 0.53 -0.03 10 1 -0.01 -0.06 -0.01 0.03 0.02 0.01 -0.09 -0.10 -0.02 11 1 0.06 0.06 0.01 -0.10 -0.11 -0.02 0.45 0.49 0.08 12 8 0.08 0.02 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 13 6 -0.13 -0.03 0.01 0.04 -0.11 0.07 0.01 -0.02 0.02 14 6 -0.10 0.09 0.19 -0.05 0.13 -0.08 0.00 0.02 -0.04 15 6 0.03 -0.09 -0.15 0.03 -0.09 0.05 0.00 -0.01 0.03 16 1 -0.31 0.10 0.30 -0.09 0.19 -0.11 0.01 0.03 -0.05 17 1 0.47 0.13 -0.14 -0.31 0.20 0.19 -0.11 0.03 0.05 18 1 0.47 0.03 -0.03 0.31 0.01 -0.34 0.02 -0.00 -0.07 19 1 0.20 0.16 0.16 -0.30 -0.33 -0.17 -0.06 -0.08 -0.05 20 1 0.14 0.16 0.12 0.33 0.20 0.28 0.07 0.03 0.05 21 8 0.01 -0.03 -0.05 -0.01 0.02 -0.02 -0.00 0.01 0.00 22 1 0.01 -0.02 -0.01 0.04 0.01 0.01 -0.14 -0.06 -0.02 23 8 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 24 1 0.13 0.07 0.03 0.05 0.03 0.01 -0.15 -0.09 -0.03 25 1 -0.05 0.03 0.01 -0.02 0.01 0.00 0.08 -0.02 -0.00 26 1 -0.04 0.03 -0.02 -0.02 0.01 -0.01 0.07 -0.02 0.03 40 41 42 A A A Frequencies -- 1151.1654 1187.6305 1206.1515 Red. masses -- 3.5263 1.4994 2.0954 Frc consts -- 2.7532 1.2461 1.7961 IR Inten -- 610.7641 42.0392 68.8591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.00 0.04 -0.02 0.01 -0.04 0.03 -0.01 2 6 0.05 -0.01 0.01 -0.09 0.01 -0.01 0.12 -0.02 0.02 3 6 0.02 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 4 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 5 6 -0.02 -0.02 0.00 0.11 0.05 0.02 -0.18 -0.07 -0.03 6 6 0.01 0.00 0.01 -0.00 -0.03 0.00 -0.05 -0.04 -0.01 7 6 0.00 0.02 0.00 0.06 -0.05 0.01 0.09 0.04 0.02 8 6 -0.01 -0.02 -0.00 -0.02 0.05 -0.00 -0.03 0.04 -0.00 9 1 0.00 -0.05 -0.00 -0.19 0.40 -0.02 -0.17 0.38 -0.01 10 1 -0.01 0.02 0.00 0.53 -0.11 0.09 0.73 -0.03 0.12 11 1 0.07 0.08 -0.01 -0.28 -0.42 -0.07 -0.14 -0.15 -0.01 12 8 -0.15 -0.01 0.05 -0.08 -0.03 -0.00 0.11 0.04 0.01 13 6 0.38 0.06 -0.11 0.03 0.00 -0.02 -0.01 0.01 0.01 14 6 -0.05 0.03 0.08 0.01 -0.00 -0.00 -0.02 0.00 0.01 15 6 -0.02 -0.08 -0.11 -0.01 0.00 0.00 0.00 -0.01 -0.01 16 1 -0.31 0.07 0.27 -0.01 -0.00 0.01 -0.01 0.01 0.01 17 1 0.31 0.11 -0.10 -0.00 -0.00 0.00 0.03 0.01 -0.01 18 1 0.30 0.01 0.02 -0.02 -0.00 0.02 0.04 0.00 -0.01 19 1 -0.39 -0.07 0.10 -0.01 -0.00 -0.00 -0.03 -0.00 0.01 20 1 -0.41 -0.07 0.05 -0.00 -0.01 -0.02 -0.04 -0.00 0.02 21 8 -0.06 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.18 -0.01 0.02 -0.39 0.05 -0.07 0.22 -0.06 0.05 23 8 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.02 -0.00 -0.00 24 1 -0.11 -0.06 -0.02 0.15 0.08 0.03 -0.23 -0.14 -0.05 25 1 0.04 -0.03 -0.02 -0.03 0.04 0.03 0.03 -0.05 -0.04 26 1 0.03 -0.03 0.02 -0.02 0.05 -0.04 0.02 -0.06 0.04 43 44 45 A A A Frequencies -- 1276.2271 1286.6651 1305.4761 Red. masses -- 3.9120 1.1713 1.7522 Frc consts -- 3.7541 1.1425 1.7594 IR Inten -- 312.9321 0.1141 1.1488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 2 6 0.30 -0.07 0.05 -0.00 0.00 -0.00 0.02 -0.01 0.00 3 6 -0.21 0.17 -0.03 0.00 -0.00 0.00 0.05 0.18 0.01 4 6 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 5 6 0.16 0.15 0.03 -0.00 -0.00 -0.00 0.03 -0.16 -0.01 6 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.03 -0.00 7 6 0.02 -0.13 -0.00 -0.00 0.00 -0.00 -0.06 -0.00 -0.01 8 6 -0.02 0.04 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.00 9 1 0.13 -0.33 0.01 -0.00 0.01 -0.00 0.16 -0.44 0.01 10 1 -0.04 -0.14 -0.01 -0.00 0.00 -0.00 0.48 -0.07 0.08 11 1 -0.22 -0.37 -0.06 0.00 0.00 0.00 0.16 0.29 0.03 12 8 -0.05 -0.04 -0.02 0.00 0.01 -0.00 0.01 0.02 0.01 13 6 -0.03 -0.01 -0.00 0.01 -0.05 0.03 -0.00 0.00 0.00 14 6 -0.00 -0.01 -0.01 0.01 -0.03 0.02 -0.00 -0.00 0.00 15 6 0.01 0.01 0.01 -0.02 0.08 -0.06 -0.00 -0.00 -0.00 16 1 0.04 -0.01 -0.02 0.05 -0.14 0.10 0.00 -0.00 0.00 17 1 -0.02 -0.02 0.00 0.19 -0.13 -0.15 0.00 -0.00 -0.00 18 1 -0.04 -0.00 0.00 -0.16 0.03 0.22 0.00 0.00 -0.00 19 1 0.08 0.02 -0.01 -0.61 -0.09 0.11 -0.00 0.00 0.00 20 1 0.11 0.03 -0.02 0.61 0.13 -0.13 -0.00 0.00 0.00 21 8 0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 22 1 0.20 -0.03 0.03 0.00 -0.00 0.00 -0.59 0.08 -0.10 23 8 -0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.00 24 1 -0.42 -0.24 -0.09 0.00 0.00 0.00 -0.01 0.01 -0.00 25 1 0.01 -0.16 -0.15 -0.00 0.00 0.00 0.04 -0.02 -0.01 26 1 -0.04 -0.17 0.13 0.00 0.00 -0.00 0.03 -0.03 0.02 46 47 48 A A A Frequencies -- 1347.1502 1382.3801 1386.7813 Red. masses -- 3.5337 1.7627 1.3056 Frc consts -- 3.7784 1.9847 1.4793 IR Inten -- 1.8367 53.7523 32.2034 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 -0.14 -0.05 -0.03 2 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.04 -0.00 0.01 3 6 -0.09 -0.11 -0.02 -0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.23 -0.04 0.04 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 5 6 -0.07 0.12 -0.00 0.01 0.00 -0.00 -0.01 0.02 -0.00 6 6 -0.15 -0.17 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 7 6 0.17 -0.01 0.03 -0.01 -0.01 -0.00 0.00 -0.01 0.00 8 6 -0.10 0.20 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.00 9 1 0.21 -0.49 0.02 -0.00 0.01 -0.00 0.01 -0.04 0.00 10 1 0.03 0.01 0.00 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 11 1 0.27 0.42 0.06 -0.04 -0.06 -0.01 -0.04 -0.06 -0.01 12 8 -0.01 0.01 -0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 13 6 0.01 0.00 0.00 -0.11 -0.02 0.03 -0.01 -0.00 0.00 14 6 0.02 0.01 -0.00 0.21 0.06 -0.01 0.01 0.00 -0.00 15 6 -0.01 -0.00 -0.01 -0.04 -0.04 -0.04 -0.00 -0.00 -0.00 16 1 -0.02 0.00 0.02 -0.17 0.04 0.13 -0.01 0.00 0.01 17 1 0.01 0.02 0.00 0.01 0.19 0.03 0.00 0.01 0.00 18 1 0.01 0.00 0.02 0.07 -0.01 0.18 0.00 -0.00 0.01 19 1 -0.10 -0.03 0.01 -0.62 -0.15 0.06 -0.03 -0.01 0.00 20 1 -0.07 -0.02 0.01 -0.61 -0.15 0.07 -0.03 -0.01 0.00 21 8 0.00 -0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 22 1 -0.46 0.04 -0.07 -0.00 -0.00 0.00 0.04 -0.02 0.01 23 8 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.01 0.01 0.00 -0.03 -0.03 -0.01 0.34 0.36 0.07 25 1 0.01 -0.01 0.00 -0.04 -0.01 -0.03 0.48 0.12 0.34 26 1 0.01 -0.01 0.00 -0.04 -0.01 0.01 0.56 0.14 -0.14 49 50 51 A A A Frequencies -- 1423.8165 1461.7456 1469.6205 Red. masses -- 1.2305 1.0832 2.2787 Frc consts -- 1.4697 1.3636 2.8997 IR Inten -- 4.7177 19.8923 54.5636 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 0.03 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.02 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.18 0.08 0.03 4 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.11 -0.01 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.14 0.12 -0.02 6 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.08 0.03 0.01 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 8 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.09 0.04 -0.01 9 1 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.10 -0.41 0.00 10 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.10 -0.07 -0.02 11 1 -0.00 -0.00 -0.00 0.01 0.03 0.00 -0.21 -0.38 -0.05 12 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 13 6 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 -0.00 14 6 0.02 0.00 -0.00 0.01 -0.04 -0.06 -0.01 -0.01 -0.01 15 6 -0.12 0.01 0.07 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.32 -0.22 -0.45 -0.02 0.00 0.01 -0.01 0.01 0.01 17 1 0.55 -0.08 -0.08 0.04 -0.08 -0.03 0.00 -0.03 -0.01 18 1 0.46 0.17 -0.26 0.01 0.01 -0.09 -0.01 -0.00 -0.04 19 1 -0.04 -0.05 -0.01 -0.15 0.65 0.19 -0.01 0.08 0.02 20 1 -0.05 -0.01 -0.04 0.07 -0.04 0.69 0.02 -0.00 0.08 21 8 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 22 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.13 0.00 23 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 24 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.18 0.19 0.05 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.33 -0.28 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.36 0.25 52 53 54 A A A Frequencies -- 1470.7334 1479.6541 1495.1517 Red. masses -- 1.2261 1.0471 1.0364 Frc consts -- 1.5626 1.3506 1.3651 IR Inten -- 28.6405 10.9215 8.0511 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.01 0.00 -0.06 -0.00 -0.00 -0.00 2 6 -0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 3 6 0.06 0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.05 0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.17 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 10 1 -0.06 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.09 -0.14 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.03 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.19 0.55 -0.39 17 1 0.00 -0.01 -0.00 0.00 0.00 0.00 0.44 0.21 0.02 18 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.47 -0.15 -0.08 19 1 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.05 -0.00 0.03 20 1 0.01 -0.00 0.03 -0.00 -0.00 0.00 0.04 -0.01 -0.03 21 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 8 -0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 -0.30 -0.32 -0.06 -0.13 -0.03 0.71 0.00 0.00 -0.00 25 1 -0.16 0.48 0.33 -0.42 0.24 -0.01 0.00 -0.00 -0.00 26 1 -0.03 0.50 -0.33 0.40 -0.25 0.12 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1503.2100 1516.4993 1620.4443 Red. masses -- 1.0551 2.3025 5.5536 Frc consts -- 1.4047 3.1198 8.5919 IR Inten -- 12.2413 22.7812 30.2850 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 -0.01 0.00 2 6 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.01 -0.05 -0.00 3 6 0.01 -0.00 0.00 -0.06 0.11 -0.01 -0.14 -0.24 -0.03 4 6 -0.01 -0.00 -0.00 0.11 -0.00 0.02 0.16 0.08 0.03 5 6 -0.00 0.01 0.00 -0.06 -0.12 -0.01 -0.10 -0.20 -0.02 6 6 0.00 -0.00 0.00 -0.04 0.11 -0.00 0.22 0.29 0.05 7 6 -0.00 0.00 -0.00 0.20 -0.02 0.03 -0.15 -0.14 -0.03 8 6 -0.00 0.00 0.00 -0.05 -0.11 -0.01 0.00 0.24 0.01 9 1 0.01 -0.02 0.00 -0.25 0.32 -0.03 0.26 -0.31 0.03 10 1 0.02 -0.00 0.00 -0.65 0.08 -0.11 0.15 -0.20 0.02 11 1 0.01 0.00 0.00 -0.27 -0.17 -0.05 -0.32 -0.45 -0.07 12 8 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 0.01 0.01 13 6 0.01 -0.00 -0.01 0.01 0.01 0.00 0.03 0.02 0.02 14 6 -0.03 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 15 6 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.20 -0.13 -0.29 0.02 -0.01 -0.02 0.01 -0.00 -0.01 17 1 -0.05 0.62 0.19 -0.00 0.04 0.01 0.00 0.01 0.00 18 1 0.14 0.01 0.63 0.01 0.00 0.04 0.00 0.00 0.01 19 1 0.06 0.09 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 20 1 0.09 0.00 0.06 0.01 0.00 0.00 0.00 -0.00 -0.01 21 8 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 22 1 0.02 -0.00 0.00 -0.38 0.06 -0.06 -0.18 0.13 -0.02 23 8 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 24 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.01 -0.02 -0.00 25 1 -0.00 0.00 0.00 0.03 -0.04 -0.03 -0.01 0.03 0.03 26 1 -0.00 0.00 -0.00 0.02 -0.04 0.03 0.01 0.04 -0.03 58 59 60 A A A Frequencies -- 1639.3957 1740.4284 1807.9991 Red. masses -- 6.2458 10.6823 11.9139 Frc consts -- 9.8902 19.0646 22.9458 IR Inten -- 10.2766 199.7539 191.9792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.02 -0.04 -0.00 -0.00 0.00 0.00 2 6 0.01 -0.07 -0.00 0.13 0.72 0.06 -0.00 -0.02 -0.00 3 6 -0.16 0.13 -0.02 -0.09 -0.07 -0.02 0.02 0.02 0.00 4 6 0.32 -0.13 0.05 0.08 0.02 0.01 -0.03 -0.01 -0.01 5 6 -0.23 0.22 -0.03 -0.03 0.00 -0.00 0.04 0.04 0.03 6 6 0.13 -0.07 0.02 0.03 0.01 0.01 -0.02 -0.02 -0.01 7 6 -0.27 0.10 -0.04 -0.06 0.01 -0.01 0.01 0.00 -0.00 8 6 0.19 -0.24 0.02 0.05 -0.02 0.01 -0.00 -0.01 -0.00 9 1 -0.10 0.40 -0.00 0.01 0.08 0.00 -0.00 -0.01 0.00 10 1 0.35 0.04 0.06 0.06 -0.01 0.01 -0.01 0.00 -0.00 11 1 0.11 -0.13 0.02 -0.00 -0.03 0.00 -0.00 0.01 0.03 12 8 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.03 -0.03 -0.03 13 6 0.03 0.01 0.00 0.01 0.01 0.01 0.11 0.47 0.62 14 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.04 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 16 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.04 -0.10 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.02 18 1 -0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.03 0.02 19 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.17 -0.05 20 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.04 -0.14 21 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.30 -0.42 22 1 -0.43 -0.05 -0.07 -0.09 0.06 -0.01 0.05 -0.02 0.02 23 8 0.00 0.04 0.00 -0.07 -0.47 -0.03 0.00 0.01 0.00 24 1 -0.03 -0.02 -0.01 0.22 0.19 0.05 -0.01 -0.00 -0.00 25 1 0.02 0.01 0.01 -0.08 -0.15 -0.13 0.00 0.00 0.00 26 1 0.03 0.01 -0.00 -0.12 -0.16 0.08 0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 3033.5886 3036.0906 3043.2505 Red. masses -- 1.0374 1.0610 1.0353 Frc consts -- 5.6251 5.7625 5.6491 IR Inten -- 2.4902 10.8604 25.6877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -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 -0.02 -0.01 -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 0.01 -0.04 -0.06 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.01 0.01 0.04 -0.00 -0.02 16 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 -0.48 -0.34 -0.25 17 1 0.00 -0.00 0.00 -0.01 0.02 -0.05 0.09 -0.16 0.50 18 1 -0.00 0.00 0.00 0.02 -0.06 0.00 -0.14 0.54 0.01 19 1 0.00 -0.00 0.00 0.11 -0.21 0.66 0.01 -0.01 0.03 20 1 0.00 -0.00 -0.00 -0.18 0.68 0.01 -0.00 0.01 -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 -0.00 -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 0.24 -0.30 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.18 0.39 -0.50 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.00 0.34 0.55 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 3060.7657 3088.7596 3105.6826 Red. masses -- 1.1001 1.0991 1.1020 Frc consts -- 6.0722 6.1782 6.2622 IR Inten -- 2.1923 6.2964 20.2387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 0.00 -0.09 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.02 -0.07 0.05 -0.00 0.00 -0.00 0.00 -0.01 -0.00 15 6 -0.00 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.07 -0.05 16 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.58 0.40 0.29 17 1 0.03 -0.05 0.15 -0.00 0.00 -0.00 0.05 -0.12 0.31 18 1 0.03 -0.14 -0.00 -0.00 0.00 0.00 -0.15 0.52 -0.00 19 1 -0.11 0.18 -0.65 0.00 -0.00 0.00 0.01 -0.01 0.04 20 1 -0.17 0.66 0.04 -0.00 0.00 -0.00 -0.03 0.09 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 0.00 0.00 0.00 0.00 -0.00 23 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 -0.20 -0.43 0.51 -0.00 -0.00 0.00 26 1 0.00 0.00 0.00 0.01 0.39 0.59 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3112.1348 3140.7781 3176.2088 Red. masses -- 1.1026 1.1012 1.0879 Frc consts -- 6.2917 6.4001 6.4662 IR Inten -- 19.3867 11.1183 5.3627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.04 -0.08 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 -0.01 0.01 -0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.08 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.01 0.00 9 1 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.33 -0.15 -0.06 10 1 -0.00 0.00 0.00 0.00 0.01 0.00 0.10 0.89 0.05 11 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.17 -0.13 0.02 12 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.03 0.06 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 0.07 0.07 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.12 -0.22 0.71 -0.00 0.00 -0.00 0.00 0.00 0.00 18 1 0.15 -0.58 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.02 -0.04 0.15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.04 -0.14 -0.01 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 -0.00 -0.00 0.00 0.02 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 -0.60 0.70 -0.08 0.01 -0.01 0.00 25 1 -0.00 -0.00 0.00 0.08 0.14 -0.20 -0.00 -0.01 0.01 26 1 0.00 0.00 0.00 0.01 0.13 0.23 0.00 -0.01 -0.01 70 71 72 A A A Frequencies -- 3197.1913 3205.1774 3207.7064 Red. masses -- 1.0915 1.0909 1.0942 Frc consts -- 6.5737 6.6031 6.6337 IR Inten -- 7.5779 5.0860 1.9761 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 -0.01 -0.09 -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 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.07 0.05 -0.01 7 6 -0.00 -0.03 -0.00 0.00 0.00 0.00 0.01 0.03 0.00 8 6 -0.07 -0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.82 0.37 0.15 -0.02 -0.01 -0.00 -0.16 -0.07 -0.03 10 1 0.03 0.30 0.01 -0.00 -0.04 -0.00 -0.03 -0.29 -0.02 11 1 0.21 -0.16 0.03 0.01 -0.00 0.00 0.75 -0.55 0.10 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 0.03 0.00 0.11 0.99 0.05 -0.00 -0.02 -0.00 23 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 192.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1080.296644 5746.197756 6503.086572 X 0.999869 0.015819 0.003379 Y -0.015814 0.999874 -0.001484 Z -0.003402 0.001430 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08018 0.01507 0.01332 Rotational constants (GHZ): 1.67060 0.31408 0.27752 Zero-point vibrational energy 542797.9 (Joules/Mol) 129.73180 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.19 61.85 64.25 87.66 136.17 (Kelvin) 216.20 217.23 267.29 299.15 331.71 381.85 452.18 518.55 592.48 619.06 703.11 738.71 826.90 856.09 860.94 906.28 983.64 1007.66 1048.79 1146.60 1168.59 1237.86 1288.07 1328.40 1366.83 1410.39 1419.23 1462.02 1470.69 1507.97 1560.65 1571.30 1600.11 1607.63 1656.27 1708.74 1735.38 1836.21 1851.22 1878.29 1938.25 1988.94 1995.27 2048.55 2103.13 2114.46 2116.06 2128.89 2151.19 2162.78 2181.90 2331.46 2358.72 2504.09 2601.31 4364.66 4368.26 4378.56 4403.76 4444.04 4468.38 4477.67 4518.88 4569.86 4600.05 4611.54 4615.17 Zero-point correction= 0.206741 (Hartree/Particle) Thermal correction to Energy= 0.220682 Thermal correction to Enthalpy= 0.221626 Thermal correction to Gibbs Free Energy= 0.163738 Sum of electronic and zero-point Energies= -652.081129 Sum of electronic and thermal Energies= -652.067188 Sum of electronic and thermal Enthalpies= -652.066244 Sum of electronic and thermal Free Energies= -652.124132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 138.480 50.464 121.835 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.664 Rotational 0.889 2.981 32.068 Vibrational 136.702 44.502 48.104 Vibration 1 0.593 1.985 6.474 Vibration 2 0.595 1.980 5.116 Vibration 3 0.595 1.980 5.041 Vibration 4 0.597 1.973 4.427 Vibration 5 0.603 1.953 3.562 Vibration 6 0.618 1.902 2.669 Vibration 7 0.618 1.902 2.660 Vibration 8 0.632 1.859 2.270 Vibration 9 0.641 1.829 2.062 Vibration 10 0.652 1.794 1.875 Vibration 11 0.671 1.736 1.626 Vibration 12 0.702 1.646 1.340 Vibration 13 0.735 1.554 1.120 Vibration 14 0.776 1.445 0.920 Vibration 15 0.791 1.404 0.858 Vibration 16 0.845 1.275 0.687 Vibration 17 0.868 1.220 0.625 Vibration 18 0.931 1.086 0.495 Vibration 19 0.953 1.042 0.458 Vibration 20 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.485129D-75 -75.314143 -173.417222 Total V=0 0.602468D+20 19.779934 45.544981 Vib (Bot) 0.203853D-89 -89.690682 -206.520428 Vib (Bot) 1 0.955605D+01 0.980278 2.257174 Vib (Bot) 2 0.481193D+01 0.682319 1.571099 Vib (Bot) 3 0.463176D+01 0.665746 1.532937 Vib (Bot) 4 0.338914D+01 0.530090 1.220578 Vib (Bot) 5 0.217070D+01 0.336599 0.775048 Vib (Bot) 6 0.134932D+01 0.130114 0.299598 Vib (Bot) 7 0.134264D+01 0.127960 0.294640 Vib (Bot) 8 0.107896D+01 0.033004 0.075995 Vib (Bot) 9 0.956054D+00 -0.019518 -0.044941 Vib (Bot) 10 0.854096D+00 -0.068493 -0.157711 Vib (Bot) 11 0.729892D+00 -0.136742 -0.314859 Vib (Bot) 12 0.600158D+00 -0.221734 -0.510562 Vib (Bot) 13 0.508422D+00 -0.293776 -0.676443 Vib (Bot) 14 0.429061D+00 -0.367481 -0.846157 Vib (Bot) 15 0.404867D+00 -0.392688 -0.904197 Vib (Bot) 16 0.339678D+00 -0.468933 -1.079758 Vib (Bot) 17 0.316275D+00 -0.499936 -1.151144 Vib (Bot) 18 0.266540D+00 -0.574238 -1.322231 Vib (Bot) 19 0.252239D+00 -0.598187 -1.377377 Vib (Bot) 20 0.249954D+00 -0.602139 -1.386477 Vib (V=0) 0.253160D+06 5.403394 12.441775 Vib (V=0) 1 0.100691D+02 1.002992 2.309474 Vib (V=0) 2 0.533784D+01 0.727365 1.674821 Vib (V=0) 3 0.515867D+01 0.712538 1.640679 Vib (V=0) 4 0.392583D+01 0.593931 1.367578 Vib (V=0) 5 0.272754D+01 0.435771 1.003399 Vib (V=0) 6 0.193898D+01 0.287573 0.662160 Vib (V=0) 7 0.193272D+01 0.286169 0.658929 Vib (V=0) 8 0.168918D+01 0.227676 0.524243 Vib (V=0) 9 0.157891D+01 0.198356 0.456732 Vib (V=0) 10 0.148969D+01 0.173095 0.398566 Vib (V=0) 11 0.138473D+01 0.141364 0.325503 Vib (V=0) 12 0.128115D+01 0.107599 0.247755 Vib (V=0) 13 0.121309D+01 0.083892 0.193168 Vib (V=0) 14 0.115886D+01 0.064030 0.147435 Vib (V=0) 15 0.114336D+01 0.058185 0.133975 Vib (V=0) 16 0.110447D+01 0.043153 0.099363 Vib (V=0) 17 0.109163D+01 0.038077 0.087675 Vib (V=0) 18 0.106661D+01 0.028004 0.064483 Vib (V=0) 19 0.106002D+01 0.025315 0.058290 Vib (V=0) 20 0.105900D+01 0.024895 0.057322 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104634D+09 8.019673 18.465978 Rotational 0.227440D+07 6.356867 14.637228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006063 0.000004103 0.000002475 2 6 -0.000000322 -0.000002737 0.000003344 3 6 0.000018722 -0.000008270 -0.000021766 4 6 0.000005011 -0.000003085 0.000019798 5 6 -0.000038099 0.000014176 0.000017786 6 6 0.000017259 -0.000002691 -0.000021480 7 6 0.000010391 -0.000003274 0.000026869 8 6 -0.000030489 0.000011621 -0.000007117 9 1 0.000001351 -0.000002326 -0.000000595 10 1 -0.000001078 0.000000800 -0.000002006 11 1 -0.000000047 0.000001427 0.000000334 12 8 0.000016842 -0.000010349 -0.000022523 13 6 0.000001841 -0.000011271 0.000008473 14 6 0.000003254 -0.000000311 -0.000003061 15 6 -0.000000900 -0.000000249 0.000002375 16 1 0.000000364 -0.000000563 0.000001652 17 1 0.000000748 0.000000617 0.000000349 18 1 -0.000000746 -0.000000074 -0.000000123 19 1 -0.000001330 0.000000395 0.000000655 20 1 0.000000090 0.000000301 0.000001244 21 8 -0.000004559 0.000009110 0.000002244 22 1 0.000001108 0.000001685 -0.000006039 23 8 -0.000000353 0.000003513 0.000000436 24 1 -0.000001223 0.000000815 -0.000000884 25 1 -0.000002925 -0.000001152 -0.000002954 26 1 -0.000000973 -0.000002211 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038099 RMS 0.000009760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027215 RMS 0.000005066 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 --- 0.00065 0.00131 0.00183 0.00227 0.00403 Eigenvalues --- 0.01471 0.01517 0.01713 0.01812 0.02126 Eigenvalues --- 0.02350 0.02534 0.02577 0.02778 0.02896 Eigenvalues --- 0.03469 0.03494 0.04105 0.04442 0.04514 Eigenvalues --- 0.05072 0.05495 0.05541 0.07728 0.10660 Eigenvalues --- 0.10974 0.11114 0.11757 0.12030 0.12338 Eigenvalues --- 0.12454 0.13042 0.13080 0.14485 0.16243 Eigenvalues --- 0.16788 0.18300 0.18889 0.19123 0.20024 Eigenvalues --- 0.20880 0.21139 0.21757 0.23109 0.24241 Eigenvalues --- 0.25564 0.29048 0.29760 0.31325 0.32671 Eigenvalues --- 0.32790 0.33243 0.33255 0.33538 0.33561 Eigenvalues --- 0.33610 0.34238 0.34574 0.34875 0.34985 Eigenvalues --- 0.35684 0.36330 0.36555 0.36762 0.40585 Eigenvalues --- 0.41486 0.44622 0.45819 0.46435 0.51069 Eigenvalues --- 0.81147 0.87760 Angle between quadratic step and forces= 77.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049725 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00000 0.00000 0.00001 0.00001 2.86305 R2 2.05548 0.00000 0.00000 0.00001 0.00001 2.05549 R3 2.06565 -0.00000 0.00000 -0.00001 -0.00001 2.06565 R4 2.06547 0.00000 0.00000 0.00001 0.00001 2.06547 R5 2.83487 -0.00000 0.00000 -0.00001 -0.00001 2.83486 R6 2.29657 0.00000 0.00000 0.00000 0.00000 2.29657 R7 2.64229 0.00002 0.00000 0.00007 0.00007 2.64236 R8 2.63951 -0.00002 0.00000 -0.00007 -0.00007 2.63944 R9 2.60976 -0.00001 0.00000 -0.00004 -0.00004 2.60972 R10 2.04440 -0.00000 0.00000 -0.00001 -0.00001 2.04439 R11 2.62861 0.00002 0.00000 0.00007 0.00007 2.62868 R12 2.63747 -0.00001 0.00000 -0.00006 -0.00006 2.63741 R13 2.62415 -0.00001 0.00000 -0.00006 -0.00006 2.62409 R14 2.04333 -0.00000 0.00000 0.00001 0.00001 2.04334 R15 2.62827 0.00002 0.00000 0.00006 0.00006 2.62834 R16 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.59378 0.00001 0.00000 0.00003 0.00003 2.59381 R19 2.85294 0.00000 0.00000 -0.00000 -0.00000 2.85294 R20 2.26582 -0.00001 0.00000 -0.00002 -0.00002 2.26580 R21 2.88013 0.00000 0.00000 0.00001 0.00001 2.88014 R22 2.06786 -0.00000 0.00000 -0.00001 -0.00001 2.06785 R23 2.06793 0.00000 0.00000 0.00001 0.00001 2.06793 R24 2.06249 0.00000 0.00000 0.00000 0.00000 2.06249 R25 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R26 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 A1 1.89735 -0.00000 0.00000 -0.00001 -0.00001 1.89734 A2 1.93554 0.00001 0.00000 0.00005 0.00005 1.93559 A3 1.93600 -0.00000 0.00000 -0.00002 -0.00002 1.93598 A4 1.90936 -0.00000 0.00000 -0.00004 -0.00004 1.90932 A5 1.91034 -0.00000 0.00000 0.00001 0.00001 1.91035 A6 1.87504 -0.00000 0.00000 0.00001 0.00001 1.87505 A7 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A8 2.10434 0.00000 0.00000 -0.00000 -0.00000 2.10434 A9 2.10325 0.00000 0.00000 0.00001 0.00001 2.10326 A10 2.06001 -0.00000 0.00000 -0.00002 -0.00002 2.05999 A11 2.14202 -0.00000 0.00000 0.00000 0.00000 2.14202 A12 2.08116 0.00000 0.00000 0.00002 0.00002 2.08118 A13 2.09171 0.00000 0.00000 -0.00001 -0.00001 2.09171 A14 2.08531 -0.00001 0.00000 -0.00007 -0.00007 2.08524 A15 2.10615 0.00001 0.00000 0.00007 0.00007 2.10622 A16 2.11614 -0.00001 0.00000 -0.00003 -0.00003 2.11611 A17 2.04712 0.00002 0.00000 0.00015 0.00015 2.04727 A18 2.11785 -0.00001 0.00000 -0.00012 -0.00012 2.11773 A19 2.07608 0.00000 0.00000 0.00003 0.00003 2.07612 A20 2.09724 -0.00000 0.00000 -0.00005 -0.00005 2.09718 A21 2.10984 -0.00000 0.00000 0.00002 0.00002 2.10986 A22 2.10313 0.00000 0.00000 -0.00001 -0.00001 2.10312 A23 2.08620 0.00000 0.00000 0.00004 0.00004 2.08623 A24 2.09386 -0.00000 0.00000 -0.00003 -0.00003 2.09384 A25 2.09813 -0.00000 0.00000 -0.00001 -0.00001 2.09812 A26 2.10345 0.00000 0.00000 0.00003 0.00003 2.10348 A27 2.08161 -0.00000 0.00000 -0.00002 -0.00002 2.08159 A28 2.08505 0.00003 0.00000 0.00003 0.00003 2.08508 A29 1.91688 -0.00000 0.00000 -0.00000 -0.00000 1.91688 A30 2.15950 -0.00000 0.00000 -0.00003 -0.00003 2.15948 A31 2.20679 0.00000 0.00000 0.00003 0.00003 2.20682 A32 1.97683 0.00000 0.00000 0.00002 0.00002 1.97685 A33 1.87498 -0.00000 0.00000 0.00003 0.00003 1.87502 A34 1.87218 -0.00000 0.00000 -0.00002 -0.00002 1.87216 A35 1.94776 -0.00000 0.00000 0.00001 0.00001 1.94778 A36 1.94535 -0.00000 0.00000 -0.00003 -0.00003 1.94533 A37 1.83934 0.00000 0.00000 -0.00002 -0.00002 1.83932 A38 1.92269 0.00000 0.00000 0.00001 0.00001 1.92270 A39 1.94009 -0.00000 0.00000 -0.00000 -0.00000 1.94009 A40 1.94125 -0.00000 0.00000 0.00000 0.00000 1.94125 A41 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A42 1.89061 -0.00000 0.00000 -0.00001 -0.00001 1.89060 A43 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 D1 3.13457 -0.00000 0.00000 -0.00023 -0.00023 3.13434 D2 -0.00619 -0.00000 0.00000 -0.00021 -0.00021 -0.00640 D3 -1.04882 -0.00000 0.00000 -0.00025 -0.00025 -1.04907 D4 2.09361 -0.00000 0.00000 -0.00023 -0.00023 2.09338 D5 1.03327 0.00000 0.00000 -0.00022 -0.00022 1.03306 D6 -2.10749 0.00000 0.00000 -0.00020 -0.00020 -2.10768 D7 -3.12435 0.00000 0.00000 0.00067 0.00067 -3.12368 D8 0.01631 0.00000 0.00000 0.00078 0.00078 0.01710 D9 0.01641 0.00000 0.00000 0.00065 0.00065 0.01707 D10 -3.12611 0.00000 0.00000 0.00076 0.00076 -3.12535 D11 -3.13932 0.00000 0.00000 0.00007 0.00007 -3.13925 D12 -0.00308 0.00000 0.00000 0.00004 0.00004 -0.00304 D13 0.00317 -0.00000 0.00000 -0.00003 -0.00003 0.00313 D14 3.13941 -0.00000 0.00000 -0.00007 -0.00007 3.13934 D15 3.13789 -0.00000 0.00000 -0.00015 -0.00015 3.13774 D16 -0.00110 -0.00000 0.00000 -0.00014 -0.00014 -0.00124 D17 -0.00464 -0.00000 0.00000 -0.00004 -0.00004 -0.00468 D18 3.13955 -0.00000 0.00000 -0.00003 -0.00003 3.13952 D19 0.00201 0.00000 0.00000 0.00009 0.00009 0.00209 D20 3.07547 -0.00000 0.00000 0.00005 0.00005 3.07551 D21 -3.13417 0.00000 0.00000 0.00012 0.00012 -3.13405 D22 -0.06071 0.00000 0.00000 0.00008 0.00008 -0.06063 D23 -0.00566 -0.00000 0.00000 -0.00006 -0.00006 -0.00572 D24 -3.14018 -0.00000 0.00000 -0.00010 -0.00010 -3.14027 D25 -3.07636 -0.00000 0.00000 -0.00003 -0.00003 -3.07638 D26 0.07232 -0.00000 0.00000 -0.00007 -0.00007 0.07225 D27 2.14731 -0.00000 0.00000 -0.00070 -0.00070 2.14661 D28 -1.06248 -0.00000 0.00000 -0.00074 -0.00074 -1.06322 D29 0.00414 -0.00000 0.00000 -0.00002 -0.00002 0.00413 D30 -3.13762 -0.00000 0.00000 -0.00002 -0.00002 -3.13765 D31 3.13861 0.00000 0.00000 0.00002 0.00002 3.13862 D32 -0.00316 0.00000 0.00000 0.00001 0.00001 -0.00315 D33 0.00097 0.00000 0.00000 0.00007 0.00007 0.00104 D34 3.14000 0.00000 0.00000 0.00005 0.00005 3.14005 D35 -3.14045 0.00000 0.00000 0.00007 0.00007 -3.14038 D36 -0.00142 0.00000 0.00000 0.00006 0.00006 -0.00136 D37 -3.12594 -0.00000 0.00000 0.00005 0.00005 -3.12590 D38 0.01110 -0.00000 0.00000 0.00002 0.00002 0.01112 D39 -3.12501 -0.00000 0.00000 0.00032 0.00032 -3.12469 D40 -0.96594 0.00000 0.00000 0.00038 0.00038 -0.96556 D41 1.00419 -0.00000 0.00000 0.00037 0.00037 1.00456 D42 0.02128 0.00000 0.00000 0.00035 0.00035 0.02163 D43 2.18036 0.00000 0.00000 0.00040 0.00040 2.18076 D44 -2.13270 0.00000 0.00000 0.00039 0.00039 -2.13231 D45 -3.13579 0.00000 0.00000 0.00005 0.00005 -3.13574 D46 -1.03931 0.00000 0.00000 0.00006 0.00006 -1.03926 D47 1.05082 0.00000 0.00000 0.00005 0.00005 1.05087 D48 1.02874 -0.00000 0.00000 -0.00002 -0.00002 1.02873 D49 3.12522 -0.00000 0.00000 -0.00001 -0.00001 3.12521 D50 -1.06783 -0.00000 0.00000 -0.00002 -0.00002 -1.06785 D51 -1.02259 0.00000 0.00000 0.00001 0.00001 -1.02258 D52 1.07389 0.00000 0.00000 0.00002 0.00002 1.07391 D53 -3.11916 0.00000 0.00000 0.00001 0.00001 -3.11915 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001811 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-1.270938D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,26) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5001 -DE/DX = 0.0 ! ! R6 R(2,23) 1.2153 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3983 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3967 -DE/DX = 0.0 ! ! R9 R(4,5) 1.381 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0818 -DE/DX = 0.0 ! ! R11 R(5,6) 1.391 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3957 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3886 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3726 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5097 -DE/DX = 0.0 ! ! R20 R(13,21) 1.199 -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) 1.0905 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,24) 108.7096 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.9011 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.9235 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.3961 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.4548 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.4327 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9224 -DE/DX = 0.0 ! ! A8 A(1,2,23) 120.5698 -DE/DX = 0.0 ! ! A9 A(3,2,23) 120.5077 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0285 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7285 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.2429 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8461 -DE/DX = 0.0 ! ! A14 A(3,4,22) 119.4755 -DE/DX = 0.0 ! ! A15 A(5,4,22) 120.6777 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2443 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.3001 -DE/DX = 0.0 ! ! A18 A(6,5,12) 121.3371 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9528 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.1598 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8862 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4997 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.5324 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9679 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2132 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5206 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.2661 -DE/DX = 0.0 ! ! A28 A(5,12,13) 119.4662 -DE/DX = 0.0 ! ! A29 A(12,13,14) 109.829 -DE/DX = 0.0 ! ! A30 A(12,13,21) 123.729 -DE/DX = 0.0 ! ! A31 A(14,13,21) 126.4414 -DE/DX = 0.0 ! ! A32 A(13,14,15) 113.2654 -DE/DX = 0.0 ! ! A33 A(13,14,19) 107.4306 -DE/DX = 0.0 ! ! A34 A(13,14,20) 107.2668 -DE/DX = 0.0 ! ! A35 A(15,14,19) 111.5995 -DE/DX = 0.0 ! ! A36 A(15,14,20) 111.4589 -DE/DX = 0.0 ! ! A37 A(19,14,20) 105.3853 -DE/DX = 0.0 ! ! A38 A(14,15,16) 110.1626 -DE/DX = 0.0 ! ! A39 A(14,15,17) 111.159 -DE/DX = 0.0 ! ! A40 A(14,15,18) 111.2254 -DE/DX = 0.0 ! ! A41 A(16,15,17) 108.3537 -DE/DX = 0.0 ! ! A42 A(16,15,18) 108.3235 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.5034 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 179.5846 -DE/DX = 0.0 ! ! D2 D(24,1,2,23) -0.3667 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -60.107 -DE/DX = 0.0 ! ! D4 D(25,1,2,23) 119.9417 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) 59.1898 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -120.7614 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.9735 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.9796 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) 0.9778 -DE/DX = 0.0 ! ! D10 D(23,2,3,8) -179.0691 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.8657 -DE/DX = 0.0 ! ! D12 D(2,3,4,22) -0.174 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.1795 -DE/DX = 0.0 ! ! D14 D(8,3,4,22) 179.8711 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 179.7792 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.0711 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) -0.2682 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 179.8815 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1198 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 176.2139 -DE/DX = 0.0 ! ! D21 D(22,4,5,6) -179.568 -DE/DX = 0.0 ! ! D22 D(22,4,5,12) -3.474 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3278 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.9244 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -176.2638 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 4.1396 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) 122.992 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) -60.9178 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.2364 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -179.7739 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 179.8299 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -0.1803 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0594 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 179.9116 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) -179.9303 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) -0.0781 -DE/DX = 0.0 ! ! D37 D(5,12,13,14) -179.1007 -DE/DX = 0.0 ! ! D38 D(5,12,13,21) 0.6371 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -179.0315 -DE/DX = 0.0 ! ! D40 D(12,13,14,19) -55.3225 -DE/DX = 0.0 ! ! D41 D(12,13,14,20) 57.5569 -DE/DX = 0.0 ! ! D42 D(21,13,14,15) 1.2395 -DE/DX = 0.0 ! ! D43 D(21,13,14,19) 124.9485 -DE/DX = 0.0 ! ! D44 D(21,13,14,20) -122.1721 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) -179.6648 -DE/DX = 0.0 ! ! D46 D(13,14,15,17) -59.5451 -DE/DX = 0.0 ! ! D47 D(13,14,15,18) 60.2103 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 58.9416 -DE/DX = 0.0 ! ! D49 D(19,14,15,17) 179.0613 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -61.1833 -DE/DX = 0.0 ! ! D51 D(20,14,15,16) -58.5894 -DE/DX = 0.0 ! ! D52 D(20,14,15,17) 61.5303 -DE/DX = 0.0 ! ! D53 D(20,14,15,18) -178.7143 -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 0.100284D+01 0.254898D+01 0.850247D+01 x 0.976105D+00 0.248101D+01 0.827576D+01 y 0.229830D+00 0.584168D+00 0.194858D+01 z 0.970191D-02 0.246598D-01 0.822562D-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 0.141762D+03 0.210069D+02 0.233733D+02 aniso 0.844986D+02 0.125214D+02 0.139319D+02 xx 0.140896D+03 0.208786D+02 0.232306D+02 yx -0.167419D+02 -0.248089D+01 -0.276036D+01 yy 0.100409D+03 0.148790D+02 0.165552D+02 zx 0.966900D+01 0.143280D+01 0.159420D+01 zy -0.161126D+02 -0.238764D+01 -0.265660D+01 zz 0.183980D+03 0.272630D+02 0.303342D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.42087826 0.78073769 0.52238226 6 -2.36839203 0.22978130 0.18556519 6 -3.72821572 -1.23813919 2.19368832 6 -6.29235484 -1.76089875 1.82812810 6 -7.61462295 -3.10292157 3.63406832 6 -6.44552268 -3.95070345 5.83044516 6 -3.89703337 -3.43971067 6.19138079 6 -2.53817321 -2.09329238 4.38903133 1 -0.55515062 -1.71396920 4.71003569 1 -2.96725557 -4.09752462 7.89185365 1 -7.51198366 -5.00088314 7.22148601 8 -10.20122903 -3.43576558 3.24046319 6 -11.18185439 -5.83584551 3.16522050 6 -13.99074105 -5.71884076 2.67969563 6 -15.24213674 -8.31196765 2.61007784 1 -17.26234194 -8.11677846 2.24330802 1 -14.42533449 -9.49262763 1.13169433 1 -15.00150587 -9.30495448 4.40017404 1 -14.82168598 -4.51157597 4.13848904 1 -14.26441898 -4.69872770 0.90183538 8 -9.94077669 -7.71130699 3.44146516 1 -7.22230810 -1.09870723 0.13217489 8 -3.48670808 0.96315980 -1.68145278 1 1.08525637 1.84068240 -1.10861021 1 0.75243015 1.88238746 2.23800571 1 1.50335439 -0.97011280 0.69245044 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100284D+01 0.254898D+01 0.850247D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100284D+01 0.254898D+01 0.850247D+01 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 0.141762D+03 0.210069D+02 0.233733D+02 aniso 0.844986D+02 0.125214D+02 0.139319D+02 xx 0.172103D+03 0.255030D+02 0.283759D+02 yx 0.322877D+02 0.478455D+01 0.532353D+01 yy 0.121767D+03 0.180440D+02 0.200767D+02 zx -0.518166D+00 -0.767843D-01 -0.854340D-01 zy -0.249707D+02 -0.370028D+01 -0.411712D+01 zz 0.131415D+03 0.194737D+02 0.216674D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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 3\\0,1\C,0.1915256917,0.4058039045,-0.3087908365\C,-0.0086058176 ,0.4146652188,1.1929649103\C,1.1529351997,0.0807977307,2.0816693834\C, 0.9420523245,0.0739978409,3.4639006402\C,1.9859627491,-0.2256236141,4. 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ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 2 hours 21 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 54.9 seconds. File lengths (MBytes): RWF= 442 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 10:00:25 2026.