Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672904/Gau-24728.inp" -scrdir="/scratch/webmo-13362/672904/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24729. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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; -------------------------- C9H8O4 UW-Bootcamp aspirin -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 C 5 B13 4 A12 9 D11 0 O 14 B14 5 A13 4 D12 0 H 15 B15 14 A14 5 D13 0 O 14 B16 5 A15 4 D14 0 O 2 B17 1 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.50575 B2 1.37816 B3 1.38912 B4 1.40672 B5 1.40484 B6 1.38978 B7 1.39651 B8 1.39305 B9 1.08513 B10 1.0864 B11 1.08577 B12 1.08449 B13 1.49053 B14 1.3568 B15 0.97606 B16 1.21514 B17 1.20329 B18 1.09041 B19 1.09509 B20 1.09409 A1 109.57053 A2 118.41536 A3 122.63445 A4 118.02838 A5 121.48503 A6 119.58133 A7 119.9565 A8 121.34912 A9 120.39766 A10 119.99988 A11 117.44383 A12 126.24756 A13 115.14468 A14 104.73034 A15 123.67871 A16 126.89221 A17 109.52832 A18 108.86697 A19 110.66562 D1 175.49156 D2 -76.71215 D3 -177.03037 D4 0.65067 D5 -0.16857 D6 -0.30956 D7 -179.76621 D8 179.92588 D9 179.76277 D10 -179.54582 D11 179.03945 D12 -6.32694 D13 179.50948 D14 174.8023 D15 -179.99399 D16 172.67546 D17 -67.19298 D18 50.82338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 estimate D2E/DX2 ! ! R2 R(1,19) 1.0904 estimate D2E/DX2 ! ! R3 R(1,20) 1.0951 estimate D2E/DX2 ! ! R4 R(1,21) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.3782 estimate D2E/DX2 ! ! R6 R(2,18) 1.2033 estimate D2E/DX2 ! ! R7 R(3,4) 1.3891 estimate D2E/DX2 ! ! R8 R(4,5) 1.4067 estimate D2E/DX2 ! ! R9 R(4,9) 1.3931 estimate D2E/DX2 ! ! R10 R(5,6) 1.4048 estimate D2E/DX2 ! ! R11 R(5,14) 1.4905 estimate D2E/DX2 ! ! R12 R(6,7) 1.3898 estimate D2E/DX2 ! ! R13 R(6,13) 1.0845 estimate D2E/DX2 ! ! R14 R(7,8) 1.3965 estimate D2E/DX2 ! ! R15 R(7,12) 1.0858 estimate D2E/DX2 ! ! R16 R(8,9) 1.393 estimate D2E/DX2 ! ! R17 R(8,11) 1.0864 estimate D2E/DX2 ! ! R18 R(9,10) 1.0851 estimate D2E/DX2 ! ! R19 R(14,15) 1.3568 estimate D2E/DX2 ! ! R20 R(14,17) 1.2151 estimate D2E/DX2 ! ! R21 R(15,16) 0.9761 estimate D2E/DX2 ! ! A1 A(2,1,19) 109.5283 estimate D2E/DX2 ! ! A2 A(2,1,20) 108.867 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.6656 estimate D2E/DX2 ! ! A4 A(19,1,20) 109.8523 estimate D2E/DX2 ! ! A5 A(19,1,21) 110.3283 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.5636 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.5705 estimate D2E/DX2 ! ! A8 A(1,2,18) 126.8922 estimate D2E/DX2 ! ! A9 A(3,2,18) 123.5373 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.4154 estimate D2E/DX2 ! ! A11 A(3,4,5) 122.6345 estimate D2E/DX2 ! ! A12 A(3,4,9) 116.5838 estimate D2E/DX2 ! ! A13 A(5,4,9) 120.6881 estimate D2E/DX2 ! ! A14 A(4,5,6) 118.0284 estimate D2E/DX2 ! ! A15 A(4,5,14) 126.2476 estimate D2E/DX2 ! ! A16 A(6,5,14) 115.7235 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.485 estimate D2E/DX2 ! ! A18 A(5,6,13) 117.4438 estimate D2E/DX2 ! ! A19 A(7,6,13) 121.0708 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.5813 estimate D2E/DX2 ! ! A21 A(6,7,12) 119.9999 estimate D2E/DX2 ! ! A22 A(8,7,12) 120.4188 estimate D2E/DX2 ! ! A23 A(7,8,9) 119.9565 estimate D2E/DX2 ! ! A24 A(7,8,11) 120.3977 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.6454 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.2566 estimate D2E/DX2 ! ! A27 A(4,9,10) 118.3943 estimate D2E/DX2 ! ! A28 A(8,9,10) 121.3491 estimate D2E/DX2 ! ! A29 A(5,14,15) 115.1447 estimate D2E/DX2 ! ! A30 A(5,14,17) 123.6787 estimate D2E/DX2 ! ! A31 A(15,14,17) 121.1668 estimate D2E/DX2 ! ! A32 A(14,15,16) 104.7303 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 172.6755 estimate D2E/DX2 ! ! D2 D(19,1,2,18) -7.3185 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -67.193 estimate D2E/DX2 ! ! D4 D(20,1,2,18) 112.813 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 50.8234 estimate D2E/DX2 ! ! D6 D(21,1,2,18) -129.1706 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 175.4916 estimate D2E/DX2 ! ! D8 D(18,2,3,4) -4.5142 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -76.7121 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 106.787 estimate D2E/DX2 ! ! D11 D(3,4,5,6) -177.0304 estimate D2E/DX2 ! ! D12 D(3,4,5,14) 2.6784 estimate D2E/DX2 ! ! D13 D(9,4,5,6) -0.6693 estimate D2E/DX2 ! ! D14 D(9,4,5,14) 179.0394 estimate D2E/DX2 ! ! D15 D(3,4,9,8) 176.7856 estimate D2E/DX2 ! ! D16 D(3,4,9,10) -3.162 estimate D2E/DX2 ! ! D17 D(5,4,9,8) 0.2121 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -179.7355 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 0.6507 estimate D2E/DX2 ! ! D20 D(4,5,6,13) -179.5458 estimate D2E/DX2 ! ! D21 D(14,5,6,7) -179.0886 estimate D2E/DX2 ! ! D22 D(14,5,6,13) 0.7149 estimate D2E/DX2 ! ! D23 D(4,5,14,15) -6.3269 estimate D2E/DX2 ! ! D24 D(4,5,14,17) 174.8023 estimate D2E/DX2 ! ! D25 D(6,5,14,15) 173.3877 estimate D2E/DX2 ! ! D26 D(6,5,14,17) -5.483 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.1686 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 179.7628 estimate D2E/DX2 ! ! D29 D(13,6,7,8) -179.965 estimate D2E/DX2 ! ! D30 D(13,6,7,12) -0.0336 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -0.3096 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 179.9259 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 179.7594 estimate D2E/DX2 ! ! D34 D(12,7,8,11) -0.0052 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.2877 estimate D2E/DX2 ! ! D36 D(7,8,9,10) -179.7662 estimate D2E/DX2 ! ! D37 D(11,8,9,4) -179.9459 estimate D2E/DX2 ! ! D38 D(11,8,9,10) 0.0001 estimate D2E/DX2 ! ! D39 D(5,14,15,16) 179.5095 estimate D2E/DX2 ! ! D40 D(17,14,15,16) -1.5887 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= 103 maximum allowed number of steps= 126. 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 1.505753 3 8 0 1.298547 0.000000 1.967392 4 6 0 1.513402 0.096037 3.336428 5 6 0 1.392185 1.308028 4.040172 6 6 0 1.693229 1.307577 5.412380 7 6 0 2.112486 0.153352 6.063133 8 6 0 2.236260 -1.037285 5.343899 9 6 0 1.933769 -1.063339 3.984339 10 1 0 2.018369 -1.976692 3.404576 11 1 0 2.564043 -1.947063 5.839010 12 1 0 2.342520 0.181288 7.123893 13 1 0 1.589321 2.245289 5.947190 14 6 0 0.975114 2.620423 3.469787 15 8 0 0.823059 2.640961 2.121694 16 1 0 0.545364 3.554050 1.917142 17 8 0 0.798072 3.619839 4.137916 18 8 0 -0.962354 -0.000101 2.228104 19 1 0 -1.019298 -0.131019 -0.364494 20 1 0 0.401683 0.955238 -0.354123 21 1 0 0.646680 -0.793569 -0.386120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505753 0.000000 3 O 2.357299 1.378164 0.000000 4 C 3.664882 2.377179 1.389116 0.000000 5 C 4.469016 3.173704 2.452778 1.406724 0.000000 6 C 5.819849 4.454045 3.705870 2.410341 1.404843 7 C 6.422437 5.025518 4.178649 2.792331 2.438131 8 C 5.885073 4.561599 3.654595 2.415965 2.812945 9 C 4.554680 3.318665 2.366911 1.393072 2.433066 10 H 4.424055 3.403917 2.547734 2.134442 3.403744 11 H 6.667789 5.398378 4.514638 3.397208 3.899319 12 H 7.501341 6.089644 5.264242 3.878092 3.417896 13 H 6.552583 5.224331 4.578719 3.382474 2.134020 14 C 4.456106 3.416854 3.037831 2.584582 1.490526 15 O 3.486214 2.833987 2.687856 2.903238 2.404407 16 H 4.074816 3.619107 3.633329 3.861259 3.204524 17 O 5.555403 4.546255 4.250280 3.683919 2.388931 18 O 2.427050 1.203294 2.275883 2.714220 3.246328 19 H 1.090408 2.134000 3.290480 4.490316 5.223713 20 H 1.095094 2.129076 2.665760 3.948963 4.518338 21 H 1.094092 2.151076 2.567820 3.924279 4.956263 6 7 8 9 10 6 C 0.000000 7 C 1.389781 0.000000 8 C 2.407893 1.396508 0.000000 9 C 2.778202 2.415298 1.393049 0.000000 10 H 3.863084 3.407914 2.165858 1.085125 0.000000 11 H 3.396029 2.160064 1.086403 2.148957 2.495017 12 H 2.149275 1.085775 2.159766 3.401907 4.312224 13 H 1.084492 2.159478 3.399674 3.862441 4.947130 14 C 2.452126 3.755729 4.299025 3.841079 4.714457 15 O 3.655643 4.835883 5.090112 4.292430 4.939359 16 H 4.310560 5.586579 5.973454 5.246070 5.913654 17 O 2.787852 4.177401 5.021114 4.821364 5.774779 18 O 4.347615 4.917890 4.584219 3.549981 3.765064 19 H 6.542143 7.155650 6.633681 5.338742 5.180715 20 H 5.919864 6.689622 6.308984 5.024359 5.033657 21 H 6.255612 6.681176 5.951410 4.564020 4.201271 11 12 13 14 15 11 H 0.000000 12 H 2.495972 0.000000 13 H 4.305532 2.492396 0.000000 14 C 5.385150 4.601269 2.579827 0.000000 15 O 6.156251 5.777608 3.921497 1.356796 0.000000 16 H 7.051124 6.458758 4.363942 1.862001 0.976057 17 O 6.082990 4.808847 2.406020 1.215143 2.241424 18 O 5.409693 5.909640 5.038296 3.487507 3.189707 19 H 7.390656 8.214334 7.231119 5.123457 4.154429 20 H 7.173147 7.764442 6.540739 4.209982 3.024713 21 H 6.615063 7.760574 7.087598 5.160545 4.256317 16 17 18 19 20 16 H 0.000000 17 O 2.236074 0.000000 18 O 3.873228 4.455384 0.000000 19 H 4.608010 6.135427 2.596525 0.000000 20 H 3.454434 5.237904 3.072647 1.788643 0.000000 21 H 4.921084 6.322024 3.170607 1.793021 1.766175 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.395825 -0.785339 -0.251544 2 6 0 -2.012770 -0.719772 0.340192 3 8 0 -1.075398 -0.853911 -0.661145 4 6 0 0.267692 -0.724552 -0.330964 5 6 0 0.874675 0.522743 -0.097088 6 6 0 2.254075 0.546290 0.168024 7 6 0 3.009445 -0.620124 0.187684 8 6 0 2.389395 -1.847215 -0.057305 9 6 0 1.020854 -1.896331 -0.312781 10 1 0 0.515369 -2.837640 -0.502304 11 1 0 2.967358 -2.767058 -0.046370 12 1 0 4.074902 -0.573546 0.391495 13 1 0 2.710808 1.512098 0.354391 14 6 0 0.195098 1.849296 -0.107135 15 8 0 -1.103111 1.829028 -0.501012 16 1 0 -1.394368 2.758858 -0.443801 17 8 0 0.745808 2.890804 0.190443 18 8 0 -1.729725 -0.574110 1.500616 19 1 0 -4.134492 -0.810105 0.550171 20 1 0 -3.555593 0.099092 -0.877233 21 1 0 -3.500400 -1.666158 -0.892058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1333091 0.7472359 0.5000594 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.6970317788 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.17D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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) = -648.903073596 A.U. after 15 cycles NFock= 15 Conv=0.45D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18661 -19.18427 -19.12629 -19.12303 -10.32207 Alpha occ. eigenvalues -- -10.31935 -10.26381 -10.21204 -10.20216 -10.19815 Alpha occ. eigenvalues -- -10.19653 -10.19354 -10.19108 -1.12832 -1.11959 Alpha occ. eigenvalues -- -1.04260 -1.02950 -0.88297 -0.79356 -0.78719 Alpha occ. eigenvalues -- -0.75117 -0.68433 -0.65301 -0.61584 -0.59409 Alpha occ. eigenvalues -- -0.53436 -0.52021 -0.50658 -0.50139 -0.48766 Alpha occ. eigenvalues -- -0.48457 -0.46643 -0.46181 -0.45270 -0.42649 Alpha occ. eigenvalues -- -0.42392 -0.41749 -0.40247 -0.38850 -0.37877 Alpha occ. eigenvalues -- -0.37547 -0.33899 -0.32952 -0.29945 -0.29636 Alpha occ. eigenvalues -- -0.27983 -0.27018 Alpha virt. eigenvalues -- -0.07121 -0.03332 -0.01199 -0.00599 0.00372 Alpha virt. eigenvalues -- 0.01191 0.02477 0.02877 0.03445 0.04187 Alpha virt. eigenvalues -- 0.04798 0.05226 0.05814 0.06042 0.06904 Alpha virt. eigenvalues -- 0.07372 0.08509 0.08946 0.09761 0.09848 Alpha virt. eigenvalues -- 0.10700 0.11537 0.11930 0.12365 0.13267 Alpha virt. eigenvalues -- 0.13653 0.14045 0.14309 0.15066 0.15697 Alpha virt. eigenvalues -- 0.16558 0.17235 0.17799 0.18088 0.18863 Alpha virt. eigenvalues -- 0.19196 0.19299 0.19648 0.20416 0.20702 Alpha virt. eigenvalues -- 0.20972 0.21675 0.22071 0.22159 0.22420 Alpha virt. eigenvalues -- 0.23596 0.23718 0.24592 0.24812 0.25890 Alpha virt. eigenvalues -- 0.25963 0.27103 0.27299 0.27590 0.28460 Alpha virt. eigenvalues -- 0.29244 0.30112 0.30312 0.31176 0.32192 Alpha virt. eigenvalues -- 0.32577 0.32860 0.33370 0.33630 0.34329 Alpha virt. eigenvalues -- 0.35920 0.36141 0.36984 0.38125 0.39316 Alpha virt. eigenvalues -- 0.39536 0.40009 0.42309 0.43222 0.44827 Alpha virt. eigenvalues -- 0.45804 0.46618 0.47328 0.49094 0.49794 Alpha virt. eigenvalues -- 0.50063 0.51012 0.51962 0.52135 0.53236 Alpha virt. eigenvalues -- 0.54181 0.54974 0.56239 0.57418 0.58813 Alpha virt. eigenvalues -- 0.59179 0.60189 0.60603 0.61290 0.62017 Alpha virt. eigenvalues -- 0.62383 0.63065 0.63714 0.64221 0.64814 Alpha virt. eigenvalues -- 0.66005 0.66708 0.68541 0.69407 0.69805 Alpha virt. eigenvalues -- 0.70198 0.71986 0.72959 0.74252 0.75129 Alpha virt. eigenvalues -- 0.76605 0.77724 0.78187 0.79003 0.79146 Alpha virt. eigenvalues -- 0.80399 0.80759 0.81881 0.83190 0.83608 Alpha virt. eigenvalues -- 0.84564 0.86033 0.86701 0.87852 0.91319 Alpha virt. eigenvalues -- 0.93122 0.93576 0.97239 0.97671 0.98606 Alpha virt. eigenvalues -- 1.00996 1.02650 1.03507 1.05328 1.05739 Alpha virt. eigenvalues -- 1.06365 1.07082 1.08303 1.09134 1.11552 Alpha virt. eigenvalues -- 1.12925 1.13673 1.15621 1.16210 1.16799 Alpha virt. eigenvalues -- 1.17108 1.17933 1.19465 1.22506 1.23155 Alpha virt. eigenvalues -- 1.23669 1.24661 1.26358 1.28258 1.28537 Alpha virt. eigenvalues -- 1.29374 1.30529 1.31485 1.32495 1.32887 Alpha virt. eigenvalues -- 1.35129 1.35909 1.38007 1.39069 1.41892 Alpha virt. eigenvalues -- 1.42536 1.44783 1.46932 1.48058 1.49077 Alpha virt. eigenvalues -- 1.49671 1.53619 1.54759 1.56143 1.57458 Alpha virt. eigenvalues -- 1.58232 1.60382 1.61171 1.62939 1.63226 Alpha virt. eigenvalues -- 1.64419 1.68420 1.69708 1.72638 1.73609 Alpha virt. eigenvalues -- 1.77879 1.79889 1.82067 1.82605 1.84270 Alpha virt. eigenvalues -- 1.85361 1.87106 1.87364 1.92841 1.94359 Alpha virt. eigenvalues -- 1.96931 2.00878 2.01682 2.03388 2.06389 Alpha virt. eigenvalues -- 2.07006 2.07612 2.14201 2.16825 2.20759 Alpha virt. eigenvalues -- 2.21175 2.22761 2.23847 2.31094 2.32417 Alpha virt. eigenvalues -- 2.34304 2.36798 2.37135 2.38516 2.41476 Alpha virt. eigenvalues -- 2.49054 2.50284 2.55683 2.58398 2.60146 Alpha virt. eigenvalues -- 2.63275 2.63452 2.64503 2.65767 2.66777 Alpha virt. eigenvalues -- 2.69170 2.69776 2.71813 2.73746 2.75096 Alpha virt. eigenvalues -- 2.75529 2.77944 2.80847 2.82991 2.83171 Alpha virt. eigenvalues -- 2.84589 2.89552 2.91080 2.92738 2.93241 Alpha virt. eigenvalues -- 2.94676 3.07235 3.08403 3.09430 3.10134 Alpha virt. eigenvalues -- 3.13470 3.15521 3.16455 3.17487 3.21713 Alpha virt. eigenvalues -- 3.24434 3.26198 3.26891 3.28209 3.30789 Alpha virt. eigenvalues -- 3.31600 3.32055 3.34648 3.35619 3.36251 Alpha virt. eigenvalues -- 3.39476 3.41059 3.42506 3.45170 3.47267 Alpha virt. eigenvalues -- 3.47698 3.48282 3.50242 3.50644 3.53675 Alpha virt. eigenvalues -- 3.54423 3.56232 3.57622 3.58678 3.59362 Alpha virt. eigenvalues -- 3.61002 3.62345 3.62826 3.63466 3.66406 Alpha virt. eigenvalues -- 3.70016 3.71840 3.74606 3.76922 3.77914 Alpha virt. eigenvalues -- 3.79436 3.80499 3.85554 3.87147 3.91622 Alpha virt. eigenvalues -- 3.93980 3.94536 3.96113 4.00818 4.03361 Alpha virt. eigenvalues -- 4.05305 4.13155 4.18758 4.22929 4.27625 Alpha virt. eigenvalues -- 4.37632 4.44907 4.53530 4.61907 4.77379 Alpha virt. eigenvalues -- 4.82731 4.99990 5.05986 5.11357 5.17158 Alpha virt. eigenvalues -- 5.26591 5.27087 5.36404 5.47530 5.56272 Alpha virt. eigenvalues -- 5.82134 5.86192 6.09788 6.11329 6.75940 Alpha virt. eigenvalues -- 6.78657 6.83659 6.87262 6.87907 6.95414 Alpha virt. eigenvalues -- 6.97200 7.00676 7.02145 7.05518 7.08202 Alpha virt. eigenvalues -- 7.15409 7.20454 7.22884 7.24567 7.27676 Alpha virt. eigenvalues -- 7.31273 7.38629 7.39953 7.52001 23.66786 Alpha virt. eigenvalues -- 23.93869 23.97079 23.98643 24.04947 24.06912 Alpha virt. eigenvalues -- 24.13352 24.16827 24.20722 49.93146 50.01203 Alpha virt. eigenvalues -- 50.03219 50.05838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317852 0.049499 -0.119512 0.056917 0.039861 0.011058 2 C 0.049499 4.980327 0.249511 -0.120683 0.027914 -0.005602 3 O -0.119512 0.249511 8.389890 0.170848 -0.002261 -0.049811 4 C 0.056917 -0.120683 0.170848 18.439959 -5.363998 -1.141617 5 C 0.039861 0.027914 -0.002261 -5.363998 11.961235 -0.523755 6 C 0.011058 -0.005602 -0.049811 -1.141617 -0.523755 10.472739 7 C 0.001890 0.013010 -0.036409 -0.896670 0.420155 -1.312578 8 C -0.000387 -0.040255 -0.021518 0.413786 -1.182330 0.814009 9 C -0.095419 0.112167 -0.222053 -4.040256 -0.637066 -1.654099 10 H -0.000468 -0.000448 -0.000242 -0.097819 0.037498 -0.014506 11 H -0.000150 -0.000159 -0.000905 0.012555 -0.001232 0.007556 12 H 0.000013 0.000067 0.000221 -0.012108 0.035779 -0.073979 13 H -0.000078 -0.000651 -0.000082 -0.007224 -0.070976 0.460106 14 C -0.049440 -0.072554 0.091325 -0.621663 0.137084 -0.363453 15 O -0.026879 0.022531 -0.007620 0.035506 0.142546 0.034226 16 H -0.003839 0.000509 0.002147 0.020762 -0.090593 -0.008226 17 O -0.000598 0.008173 0.001284 -0.152195 0.073159 -0.089314 18 O 0.026698 0.460874 -0.099948 0.193609 -0.028604 0.008791 19 H 0.453838 -0.075986 0.005795 0.004899 -0.004488 -0.000477 20 H 0.402655 -0.043285 0.004214 -0.020396 0.033939 0.004539 21 H 0.385937 -0.008053 0.000734 -0.023071 -0.007472 -0.000494 7 8 9 10 11 12 1 C 0.001890 -0.000387 -0.095419 -0.000468 -0.000150 0.000013 2 C 0.013010 -0.040255 0.112167 -0.000448 -0.000159 0.000067 3 O -0.036409 -0.021518 -0.222053 -0.000242 -0.000905 0.000221 4 C -0.896670 0.413786 -4.040256 -0.097819 0.012555 -0.012108 5 C 0.420155 -1.182330 -0.637066 0.037498 -0.001232 0.035779 6 C -1.312578 0.814009 -1.654099 -0.014506 0.007556 -0.073979 7 C 6.573969 -0.037142 0.762947 0.026914 -0.045192 0.434303 8 C -0.037142 5.970318 0.018343 -0.085428 0.404719 -0.075891 9 C 0.762947 0.018343 10.917734 0.476712 -0.041329 0.029808 10 H 0.026914 -0.085428 0.476712 0.561423 -0.005550 -0.000361 11 H -0.045192 0.404719 -0.041329 -0.005550 0.578012 -0.004976 12 H 0.434303 -0.075891 0.029808 -0.000361 -0.004976 0.574614 13 H -0.065815 0.036572 -0.017285 0.000079 -0.000388 -0.004686 14 C 0.087940 -0.070478 0.129240 0.002472 0.000687 0.002296 15 O -0.012834 0.008820 0.014042 0.000113 0.000009 0.000030 16 H 0.006659 -0.001234 0.001009 -0.000002 0.000000 -0.000002 17 O 0.118948 -0.011138 0.013684 0.000021 0.000002 -0.000043 18 O -0.001084 -0.003778 -0.099298 -0.000849 -0.000007 0.000002 19 H 0.000035 -0.000074 -0.001053 0.000006 0.000000 -0.000000 20 H -0.000048 -0.001369 -0.014407 0.000019 -0.000000 0.000000 21 H 0.000042 0.002809 0.022296 -0.000063 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000078 -0.049440 -0.026879 -0.003839 -0.000598 0.026698 2 C -0.000651 -0.072554 0.022531 0.000509 0.008173 0.460874 3 O -0.000082 0.091325 -0.007620 0.002147 0.001284 -0.099948 4 C -0.007224 -0.621663 0.035506 0.020762 -0.152195 0.193609 5 C -0.070976 0.137084 0.142546 -0.090593 0.073159 -0.028604 6 C 0.460106 -0.363453 0.034226 -0.008226 -0.089314 0.008791 7 C -0.065815 0.087940 -0.012834 0.006659 0.118948 -0.001084 8 C 0.036572 -0.070478 0.008820 -0.001234 -0.011138 -0.003778 9 C -0.017285 0.129240 0.014042 0.001009 0.013684 -0.099298 10 H 0.000079 0.002472 0.000113 -0.000002 0.000021 -0.000849 11 H -0.000388 0.000687 0.000009 0.000000 0.000002 -0.000007 12 H -0.004686 0.002296 0.000030 -0.000002 -0.000043 0.000002 13 H 0.528551 0.001411 0.000477 -0.000127 0.006692 -0.000016 14 C 0.001411 5.583899 0.006657 0.072566 0.336911 -0.071085 15 O 0.000477 0.006657 8.131723 0.211234 -0.087735 -0.006044 16 H -0.000127 0.072566 0.211234 0.451997 0.019280 -0.001751 17 O 0.006692 0.336911 -0.087735 0.019280 8.269334 -0.000105 18 O -0.000016 -0.071085 -0.006044 -0.001751 -0.000105 8.000522 19 H 0.000000 0.000327 0.000270 0.000052 -0.000006 0.000755 20 H 0.000000 0.000233 0.000374 -0.000168 0.000117 0.000953 21 H -0.000000 -0.001808 -0.000003 0.000009 -0.000000 0.000758 19 20 21 1 C 0.453838 0.402655 0.385937 2 C -0.075986 -0.043285 -0.008053 3 O 0.005795 0.004214 0.000734 4 C 0.004899 -0.020396 -0.023071 5 C -0.004488 0.033939 -0.007472 6 C -0.000477 0.004539 -0.000494 7 C 0.000035 -0.000048 0.000042 8 C -0.000074 -0.001369 0.002809 9 C -0.001053 -0.014407 0.022296 10 H 0.000006 0.000019 -0.000063 11 H 0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 14 C 0.000327 0.000233 -0.001808 15 O 0.000270 0.000374 -0.000003 16 H 0.000052 -0.000168 0.000009 17 O -0.000006 0.000117 -0.000000 18 O 0.000755 0.000953 0.000758 19 H 0.515229 -0.023902 -0.025317 20 H -0.023902 0.528683 -0.025905 21 H -0.025317 -0.025905 0.533759 Mulliken charges: 1 1 C -0.449448 2 C 0.443094 3 O -0.355609 4 C -0.851140 5 C 1.003607 6 C -0.575114 7 C -0.039041 8 C -0.138351 9 C 0.324284 10 H 0.100478 11 H 0.096348 12 H 0.094912 13 H 0.133440 14 C 0.797434 15 O -0.467443 16 H 0.319717 17 O -0.506469 18 O -0.380394 19 H 0.150097 20 H 0.153756 21 H 0.145843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000248 2 C 0.443094 3 O -0.355609 4 C -0.851140 5 C 1.003607 6 C -0.441674 7 C 0.055871 8 C -0.042003 9 C 0.424761 14 C 0.797434 15 O -0.147726 17 O -0.506469 18 O -0.380394 Electronic spatial extent (au): = 2257.3838 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6665 Y= -1.9847 Z= -2.0428 Tot= 2.9251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3881 YY= -72.6268 ZZ= -81.8824 XY= -6.6392 XZ= 4.3526 YZ= -0.3650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2444 YY= -0.9944 ZZ= -10.2500 XY= -6.6392 XZ= 4.3526 YZ= -0.3650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2116 YYY= -17.7736 ZZZ= -5.5570 XYY= -22.9895 XXY= -3.3828 XXZ= -1.9471 XZZ= -2.9513 YZZ= 9.7837 YYZ= -8.8821 XYZ= -0.9030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1541.1536 YYYY= -1029.5320 ZZZZ= -221.4606 XXXY= -1.7393 XXXZ= 31.3445 YYYX= -88.0635 YYYZ= -17.9847 ZZZX= 10.3975 ZZZY= 0.1565 XXYY= -413.1532 XXZZ= -351.5583 YYZZ= -210.3690 XXYZ= -0.7617 YYXZ= 5.3444 ZZXY= 2.9438 N-N= 7.836970317788D+02 E-N=-3.085671006354D+03 KE= 6.463055712701D+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 -0.001279490 -0.000239415 0.000251801 2 6 -0.004822747 -0.000085293 0.003004373 3 8 -0.002861181 -0.000020739 0.000929256 4 6 0.000925017 -0.000142256 0.004021703 5 6 0.000773455 -0.002139732 0.001733939 6 6 0.000483765 -0.002661938 -0.000702268 7 6 -0.000649082 0.000215245 -0.002696159 8 6 -0.000929908 0.002098710 -0.001494889 9 6 -0.000349935 0.002935982 0.001040062 10 1 -0.000139443 0.001543890 0.001221242 11 1 -0.000667327 0.001821854 -0.000965082 12 1 -0.000459430 -0.000068875 -0.002169430 13 1 0.000233927 -0.001786746 -0.000828449 14 6 -0.000742272 0.006142243 0.003868094 15 8 -0.001230114 0.006408101 0.002350231 16 1 0.001325990 -0.004816934 0.000089051 17 8 0.001404160 -0.008903660 -0.006048846 18 8 0.008928558 -0.000243286 -0.006425619 19 1 0.002051423 0.000312591 0.000817494 20 1 -0.000775697 -0.001875746 0.000858167 21 1 -0.001219667 0.001506002 0.001145329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008928558 RMS 0.002813709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010998117 RMS 0.002270106 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00690 0.00891 0.00993 0.01333 0.01664 Eigenvalues --- 0.01836 0.01981 0.02033 0.02051 0.02121 Eigenvalues --- 0.02151 0.02157 0.02171 0.02181 0.02188 Eigenvalues --- 0.02263 0.07332 0.07565 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22487 0.24470 0.24953 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.31781 0.33392 0.34231 0.34344 Eigenvalues --- 0.34766 0.35232 0.35306 0.35382 0.35457 Eigenvalues --- 0.41526 0.42079 0.45214 0.45744 0.46638 Eigenvalues --- 0.47135 0.47473 0.49439 0.52158 0.53600 Eigenvalues --- 0.97568 1.03185 RFO step: Lambda=-9.66214932D-04 EMin= 6.89848296D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04542514 RMS(Int)= 0.00060402 Iteration 2 RMS(Cart)= 0.00095566 RMS(Int)= 0.00002999 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84546 -0.00307 0.00000 -0.00964 -0.00964 2.83582 R2 2.06057 -0.00223 0.00000 -0.00639 -0.00639 2.05418 R3 2.06943 -0.00220 0.00000 -0.00640 -0.00640 2.06302 R4 2.06753 -0.00222 0.00000 -0.00644 -0.00644 2.06109 R5 2.60435 -0.00260 0.00000 -0.00525 -0.00525 2.59911 R6 2.27390 -0.01100 0.00000 -0.01065 -0.01065 2.26325 R7 2.62505 -0.00053 0.00000 -0.00112 -0.00112 2.62393 R8 2.65832 -0.00385 0.00000 -0.00851 -0.00851 2.64981 R9 2.63252 -0.00519 0.00000 -0.01109 -0.01109 2.62144 R10 2.65477 -0.00394 0.00000 -0.00864 -0.00864 2.64613 R11 2.81669 -0.00134 0.00000 -0.00401 -0.00401 2.81268 R12 2.62631 -0.00524 0.00000 -0.01103 -0.01103 2.61528 R13 2.04939 -0.00198 0.00000 -0.00556 -0.00556 2.04384 R14 2.63902 -0.00501 0.00000 -0.01094 -0.01094 2.62808 R15 2.05182 -0.00222 0.00000 -0.00627 -0.00627 2.04555 R16 2.63248 -0.00514 0.00000 -0.01110 -0.01110 2.62138 R17 2.05300 -0.00217 0.00000 -0.00613 -0.00613 2.04687 R18 2.05059 -0.00196 0.00000 -0.00553 -0.00553 2.04506 R19 2.56397 -0.00241 0.00000 -0.00449 -0.00449 2.55948 R20 2.29629 -0.01085 0.00000 -0.01111 -0.01111 2.28517 R21 1.84448 -0.00490 0.00000 -0.00938 -0.00938 1.83510 A1 1.91163 0.00004 0.00000 0.00041 0.00041 1.91204 A2 1.90009 -0.00013 0.00000 -0.00083 -0.00084 1.89925 A3 1.93148 -0.00054 0.00000 -0.00353 -0.00353 1.92795 A4 1.91728 0.00012 0.00000 0.00108 0.00108 1.91837 A5 1.92559 0.00026 0.00000 0.00162 0.00162 1.92721 A6 1.87734 0.00026 0.00000 0.00126 0.00126 1.87859 A7 1.91237 0.00217 0.00000 0.00864 0.00847 1.92084 A8 2.21469 -0.00083 0.00000 -0.00332 -0.00348 2.21120 A9 2.15613 -0.00134 0.00000 -0.00532 -0.00549 2.15065 A10 2.06674 0.00004 0.00000 0.00016 0.00016 2.06690 A11 2.14037 0.00173 0.00000 0.00693 0.00693 2.14730 A12 2.03477 -0.00154 0.00000 -0.00614 -0.00615 2.02862 A13 2.10641 -0.00019 0.00000 -0.00052 -0.00052 2.10589 A14 2.05998 -0.00049 0.00000 -0.00152 -0.00153 2.05846 A15 2.20344 0.00102 0.00000 0.00385 0.00385 2.20728 A16 2.01976 -0.00054 0.00000 -0.00235 -0.00236 2.01740 A17 2.12031 0.00018 0.00000 0.00103 0.00103 2.12134 A18 2.04978 0.00009 0.00000 0.00058 0.00058 2.05036 A19 2.11308 -0.00026 0.00000 -0.00161 -0.00161 2.11147 A20 2.08709 0.00003 0.00000 -0.00019 -0.00019 2.08690 A21 2.09439 0.00000 0.00000 0.00018 0.00018 2.09458 A22 2.10170 -0.00003 0.00000 0.00000 0.00000 2.10171 A23 2.09364 0.00009 0.00000 -0.00022 -0.00022 2.09341 A24 2.10134 -0.00007 0.00000 -0.00003 -0.00003 2.10130 A25 2.08821 -0.00002 0.00000 0.00025 0.00025 2.08845 A26 2.09887 0.00038 0.00000 0.00138 0.00138 2.10025 A27 2.06637 0.00001 0.00000 0.00057 0.00057 2.06694 A28 2.11794 -0.00040 0.00000 -0.00195 -0.00195 2.11599 A29 2.00965 0.00148 0.00000 0.00588 0.00587 2.01553 A30 2.15860 -0.00060 0.00000 -0.00243 -0.00243 2.15617 A31 2.11476 -0.00088 0.00000 -0.00354 -0.00355 2.11121 A32 1.82789 0.00179 0.00000 0.01109 0.01109 1.83898 D1 3.01376 -0.00019 0.00000 -0.01464 -0.01464 2.99911 D2 -0.12773 0.00017 0.00000 0.01845 0.01845 -0.10928 D3 -1.17274 -0.00011 0.00000 -0.01358 -0.01359 -1.18633 D4 1.96896 0.00025 0.00000 0.01950 0.01950 1.98846 D5 0.88704 -0.00019 0.00000 -0.01463 -0.01463 0.87240 D6 -2.25445 0.00017 0.00000 0.01845 0.01846 -2.23599 D7 3.06291 0.00050 0.00000 0.03173 0.03172 3.09463 D8 -0.07879 0.00016 0.00000 -0.00001 0.00000 -0.07878 D9 -1.33888 -0.00077 0.00000 -0.03994 -0.03994 -1.37882 D10 1.86378 -0.00087 0.00000 -0.04492 -0.04492 1.81886 D11 -3.08976 -0.00018 0.00000 -0.01021 -0.01023 -3.09999 D12 0.04675 -0.00029 0.00000 -0.01606 -0.01608 0.03067 D13 -0.01168 -0.00012 0.00000 -0.00521 -0.00520 -0.01689 D14 3.12483 -0.00023 0.00000 -0.01105 -0.01105 3.11377 D15 3.08549 0.00027 0.00000 0.00985 0.00983 3.09532 D16 -0.05519 0.00014 0.00000 0.00437 0.00435 -0.05083 D17 0.00370 0.00010 0.00000 0.00469 0.00469 0.00839 D18 -3.13698 -0.00003 0.00000 -0.00079 -0.00079 -3.13776 D19 0.01136 0.00007 0.00000 0.00258 0.00258 0.01393 D20 -3.13367 0.00001 0.00000 0.00028 0.00028 -3.13339 D21 -3.12569 0.00017 0.00000 0.00779 0.00778 -3.11791 D22 0.01248 0.00011 0.00000 0.00549 0.00548 0.01795 D23 -0.11043 -0.00021 0.00000 -0.02267 -0.02266 -0.13309 D24 3.05088 -0.00013 0.00000 -0.01723 -0.01723 3.03365 D25 3.02619 -0.00032 0.00000 -0.02839 -0.02839 2.99779 D26 -0.09570 -0.00024 0.00000 -0.02295 -0.02295 -0.11865 D27 -0.00294 0.00001 0.00000 0.00062 0.00061 -0.00233 D28 3.13745 -0.00002 0.00000 -0.00074 -0.00074 3.13671 D29 -3.14098 0.00007 0.00000 0.00299 0.00299 -3.13799 D30 -0.00059 0.00004 0.00000 0.00164 0.00163 0.00105 D31 -0.00540 -0.00003 0.00000 -0.00126 -0.00126 -0.00667 D32 3.14030 0.00001 0.00000 0.00008 0.00008 3.14038 D33 3.13739 -0.00001 0.00000 0.00010 0.00010 3.13749 D34 -0.00009 0.00004 0.00000 0.00144 0.00144 0.00135 D35 0.00502 -0.00002 0.00000 -0.00137 -0.00137 0.00365 D36 -3.13751 0.00012 0.00000 0.00428 0.00427 -3.13325 D37 -3.14065 -0.00006 0.00000 -0.00270 -0.00270 3.13983 D38 0.00000 0.00008 0.00000 0.00294 0.00293 0.00294 D39 3.13303 0.00001 0.00000 0.00150 0.00150 3.13453 D40 -0.02773 -0.00006 0.00000 -0.00378 -0.00378 -0.03150 Item Value Threshold Converged? Maximum Force 0.010998 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.182533 0.001800 NO RMS Displacement 0.045297 0.001200 NO Predicted change in Energy=-4.884433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012934 -0.044046 0.003452 2 6 0 0.002754 -0.014466 1.503731 3 8 0 1.298982 0.034376 1.961005 4 6 0 1.514008 0.124921 3.329789 5 6 0 1.393317 1.325140 4.044724 6 6 0 1.684057 1.305077 5.414333 7 6 0 2.094871 0.146637 6.050380 8 6 0 2.221632 -1.029672 5.319400 9 6 0 1.929040 -1.037211 3.963454 10 1 0 2.013076 -1.942334 3.376220 11 1 0 2.543215 -1.943745 5.803430 12 1 0 2.317505 0.160373 7.109607 13 1 0 1.580991 2.233185 5.959995 14 6 0 0.993740 2.647953 3.491680 15 8 0 0.882144 2.706071 2.143117 16 1 0 0.612884 3.618084 1.946262 17 8 0 0.801822 3.627274 4.174624 18 8 0 -0.948091 -0.061592 2.230407 19 1 0 -1.025686 -0.227611 -0.346207 20 1 0 0.341233 0.918148 -0.371473 21 1 0 0.663893 -0.813549 -0.369859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500652 0.000000 3 O 2.357814 1.375387 0.000000 4 C 3.663962 2.374406 1.388526 0.000000 5 C 4.492670 3.191372 2.452927 1.402220 0.000000 6 C 5.829026 4.456544 3.699789 2.401460 1.400272 7 C 6.406601 5.007487 4.167617 2.781994 2.429753 8 C 5.850132 4.529171 3.641744 2.406735 2.802863 9 C 4.520980 3.287373 2.356921 1.387205 2.423697 10 H 4.368498 3.356230 2.533801 2.127150 3.392253 11 H 6.616835 5.353828 4.497256 3.384900 3.885990 12 H 7.481321 6.067494 5.249892 3.864439 3.406511 13 H 6.573186 5.234602 4.572331 3.371535 2.127917 14 C 4.519733 3.467343 3.044162 2.581196 1.488406 15 O 3.597564 2.929754 2.710142 2.910288 2.405074 16 H 4.192535 3.709921 3.648823 3.863723 3.204717 17 O 5.616146 4.586334 4.249258 3.672524 2.380455 18 O 2.415400 1.197659 2.265198 2.702843 3.270621 19 H 1.087025 2.127297 3.285718 4.481882 5.248132 20 H 1.091706 2.121492 2.671852 3.962821 4.557995 21 H 1.090684 2.141490 2.560321 3.910347 4.959294 6 7 8 9 10 6 C 0.000000 7 C 1.383946 0.000000 8 C 2.397719 1.390721 0.000000 9 C 2.766114 2.405049 1.387176 0.000000 10 H 3.848095 3.394352 2.156941 1.082198 0.000000 11 H 3.382957 2.152138 1.083158 2.141151 2.484431 12 H 2.141391 1.082459 2.151800 3.388716 4.295606 13 H 1.081551 2.150795 3.386298 3.847442 4.929254 14 C 2.444677 3.743796 4.286397 3.831161 4.703521 15 O 3.647836 4.825776 5.083186 4.292060 4.940366 16 H 4.304060 5.575932 5.963872 5.241480 5.909616 17 O 2.776295 4.159960 5.001352 4.803399 5.755442 18 O 4.351250 4.888268 4.530585 3.497595 3.690337 19 H 6.547951 7.127009 6.579322 5.287631 5.102040 20 H 5.952180 6.701543 6.302059 5.013597 5.002262 21 H 6.243893 6.647490 5.902621 4.519759 4.138546 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.289188 2.482057 0.000000 14 C 5.369241 4.585826 2.570890 0.000000 15 O 6.146368 5.762540 3.909037 1.354421 0.000000 16 H 7.038314 6.443728 4.354909 1.864007 0.971093 17 O 6.059845 4.788614 2.395441 1.209263 2.232060 18 O 5.338372 5.875370 5.056884 3.564147 3.319237 19 H 7.314384 8.180258 7.253859 5.203492 4.294535 20 H 7.153223 7.774731 6.584361 4.282750 3.132477 21 H 6.551236 7.721747 7.084540 5.196372 4.330173 16 17 18 19 20 16 H 0.000000 17 O 2.236377 0.000000 18 O 4.007168 4.522157 0.000000 19 H 4.767567 6.215935 2.583123 0.000000 20 H 3.568661 5.312110 3.064642 1.783780 0.000000 21 H 5.000639 6.355491 3.150448 1.788452 1.761502 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.428910 -0.710667 -0.232822 2 6 0 -2.041245 -0.672860 0.337188 3 8 0 -1.113483 -0.779078 -0.672597 4 6 0 0.233389 -0.705944 -0.343067 5 6 0 0.893834 0.504947 -0.090522 6 6 0 2.266386 0.459085 0.182903 7 6 0 2.963674 -0.736342 0.189953 8 6 0 2.291822 -1.924352 -0.077163 9 6 0 0.929978 -1.905566 -0.340378 10 1 0 0.384961 -2.818218 -0.543292 11 1 0 2.824601 -2.867420 -0.076244 12 1 0 4.025524 -0.742507 0.400083 13 1 0 2.766692 1.396581 0.384268 14 6 0 0.284096 1.862724 -0.094172 15 8 0 -0.997720 1.924687 -0.527257 16 1 0 -1.245983 2.861322 -0.463206 17 8 0 0.878211 2.862820 0.236209 18 8 0 -1.745079 -0.598824 1.495286 19 1 0 -4.152794 -0.771945 0.575795 20 1 0 -3.596035 0.198624 -0.813408 21 1 0 -3.540535 -1.559425 -0.908649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1185059 0.7505654 0.4996351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.9730777415 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.15D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.006979 -0.000147 0.018193 Ang= -2.23 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) = -648.903421117 A.U. after 14 cycles NFock= 14 Conv=0.77D-09 -V/T= 2.0037 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 -0.000148923 0.001260909 0.000043063 2 6 0.000635030 -0.004209211 0.001048860 3 8 -0.000345144 0.002637514 -0.001066050 4 6 -0.000027651 -0.000192632 0.000551548 5 6 0.000156091 -0.000606832 -0.000728617 6 6 0.000180318 0.000163120 0.000169794 7 6 0.000040643 0.000110476 0.000310928 8 6 0.000115032 -0.000554877 0.000090741 9 6 -0.000267414 -0.000221541 0.000148889 10 1 0.000033694 -0.000106413 -0.000003954 11 1 0.000078886 -0.000095857 0.000062675 12 1 -0.000001605 0.000021000 0.000129886 13 1 -0.000023570 0.000038635 0.000072780 14 6 -0.000230220 0.002634546 0.000092287 15 8 -0.000461069 -0.001013716 -0.000255389 16 1 0.000280954 -0.000636798 0.000072914 17 8 -0.000052089 -0.001216990 -0.000214086 18 8 -0.000148927 0.001799405 -0.000234330 19 1 0.000044763 0.000149581 0.000128227 20 1 0.000070256 -0.000008216 -0.000544199 21 1 0.000070946 0.000047897 0.000124033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004209211 RMS 0.000845588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002375779 RMS 0.000676624 Search for a local minimum. Step number 2 out of a maximum of 103 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= -3.48D-04 DEPred=-4.88D-04 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1550D-01 Trust test= 7.11D-01 RLast= 1.05D-01 DXMaxT set to 3.16D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00689 0.00885 0.01143 0.01340 0.01669 Eigenvalues --- 0.01936 0.01958 0.02043 0.02113 0.02142 Eigenvalues --- 0.02155 0.02171 0.02180 0.02188 0.02255 Eigenvalues --- 0.02303 0.07350 0.07575 0.15666 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16090 0.21997 0.22512 0.24035 0.24473 Eigenvalues --- 0.24973 0.24991 0.24996 0.24999 0.25000 Eigenvalues --- 0.27022 0.32053 0.33412 0.34276 0.34384 Eigenvalues --- 0.34712 0.35256 0.35342 0.35421 0.35532 Eigenvalues --- 0.40879 0.41932 0.44572 0.46218 0.46634 Eigenvalues --- 0.47285 0.47945 0.49455 0.51533 0.53625 Eigenvalues --- 0.92536 1.02050 RFO step: Lambda=-4.34333422D-04 EMin= 6.89046547D-03 Quartic linear search produced a step of -0.21487. Iteration 1 RMS(Cart)= 0.03898897 RMS(Int)= 0.00091885 Iteration 2 RMS(Cart)= 0.00106437 RMS(Int)= 0.00030745 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00030745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83582 0.00022 0.00207 -0.00588 -0.00381 2.83201 R2 2.05418 -0.00011 0.00137 -0.00451 -0.00314 2.05104 R3 2.06302 0.00020 0.00138 -0.00381 -0.00243 2.06059 R4 2.06109 -0.00003 0.00138 -0.00437 -0.00299 2.05811 R5 2.59911 -0.00065 0.00113 -0.00453 -0.00341 2.59570 R6 2.26325 -0.00009 0.00229 -0.00720 -0.00491 2.25834 R7 2.62393 0.00036 0.00024 -0.00015 0.00009 2.62402 R8 2.64981 -0.00138 0.00183 -0.00822 -0.00639 2.64342 R9 2.62144 0.00050 0.00238 -0.00662 -0.00424 2.61720 R10 2.64613 0.00040 0.00186 -0.00512 -0.00326 2.64287 R11 2.81268 0.00003 0.00086 -0.00260 -0.00174 2.81094 R12 2.61528 0.00055 0.00237 -0.00640 -0.00403 2.61125 R13 2.04384 0.00007 0.00119 -0.00355 -0.00236 2.04148 R14 2.62808 0.00077 0.00235 -0.00589 -0.00354 2.62454 R15 2.04555 0.00013 0.00135 -0.00390 -0.00255 2.04300 R16 2.62138 0.00050 0.00238 -0.00651 -0.00413 2.61726 R17 2.04687 0.00013 0.00132 -0.00380 -0.00248 2.04439 R18 2.04506 0.00009 0.00119 -0.00348 -0.00229 2.04276 R19 2.55948 0.00012 0.00096 -0.00282 -0.00185 2.55763 R20 2.28517 -0.00110 0.00239 -0.00832 -0.00593 2.27924 R21 1.83510 -0.00069 0.00202 -0.00731 -0.00529 1.82981 A1 1.91204 -0.00023 -0.00009 -0.00091 -0.00100 1.91104 A2 1.89925 0.00081 0.00018 0.00364 0.00382 1.90307 A3 1.92795 -0.00028 0.00076 -0.00387 -0.00311 1.92484 A4 1.91837 -0.00022 -0.00023 -0.00006 -0.00029 1.91808 A5 1.92721 0.00017 -0.00035 0.00150 0.00115 1.92836 A6 1.87859 -0.00024 -0.00027 -0.00024 -0.00051 1.87809 A7 1.92084 -0.00009 -0.00182 0.00642 0.00290 1.92374 A8 2.21120 -0.00016 0.00075 -0.00180 -0.00276 2.20845 A9 2.15065 0.00030 0.00118 -0.00161 -0.00214 2.14851 A10 2.06690 -0.00059 -0.00004 -0.00176 -0.00179 2.06511 A11 2.14730 -0.00233 -0.00149 -0.00263 -0.00412 2.14319 A12 2.02862 0.00191 0.00132 0.00201 0.00333 2.03195 A13 2.10589 0.00042 0.00011 0.00072 0.00084 2.10672 A14 2.05846 0.00037 0.00033 -0.00007 0.00025 2.05871 A15 2.20728 -0.00233 -0.00083 -0.00462 -0.00545 2.20183 A16 2.01740 0.00196 0.00051 0.00474 0.00525 2.02265 A17 2.12134 -0.00033 -0.00022 -0.00046 -0.00069 2.12066 A18 2.05036 0.00020 -0.00012 0.00115 0.00102 2.05138 A19 2.11147 0.00013 0.00035 -0.00067 -0.00032 2.11115 A20 2.08690 -0.00001 0.00004 0.00023 0.00027 2.08717 A21 2.09458 -0.00002 -0.00004 -0.00018 -0.00022 2.09436 A22 2.10171 0.00003 -0.00000 -0.00005 -0.00005 2.10165 A23 2.09341 -0.00017 0.00005 -0.00035 -0.00030 2.09311 A24 2.10130 0.00007 0.00001 0.00002 0.00003 2.10133 A25 2.08845 0.00010 -0.00005 0.00033 0.00028 2.08874 A26 2.10025 -0.00028 -0.00030 -0.00001 -0.00031 2.09994 A27 2.06694 0.00020 -0.00012 0.00114 0.00102 2.06796 A28 2.11599 0.00008 0.00042 -0.00113 -0.00071 2.11528 A29 2.01553 -0.00238 -0.00126 -0.00331 -0.00473 2.01080 A30 2.15617 0.00067 0.00052 0.00070 0.00107 2.15724 A31 2.11121 0.00172 0.00076 0.00331 0.00391 2.11512 A32 1.83898 0.00011 -0.00238 0.00792 0.00554 1.84452 D1 2.99911 0.00076 0.00315 0.05491 0.05802 3.05714 D2 -0.10928 -0.00082 -0.00396 -0.04565 -0.04958 -0.15887 D3 -1.18633 0.00085 0.00292 0.05651 0.05940 -1.12693 D4 1.98846 -0.00073 -0.00419 -0.04406 -0.04821 1.94025 D5 0.87240 0.00088 0.00314 0.05615 0.05926 0.93166 D6 -2.23599 -0.00070 -0.00397 -0.04441 -0.04835 -2.28434 D7 3.09463 -0.00044 -0.00682 -0.02614 -0.03295 3.06168 D8 -0.07878 0.00107 -0.00000 0.07024 0.07024 -0.00855 D9 -1.37882 0.00056 0.00858 -0.00168 0.00690 -1.37192 D10 1.81886 0.00056 0.00965 -0.00377 0.00588 1.82475 D11 -3.09999 0.00018 0.00220 0.00192 0.00413 -3.09586 D12 0.03067 0.00039 0.00345 0.00726 0.01071 0.04138 D13 -0.01689 0.00022 0.00112 0.00413 0.00525 -0.01164 D14 3.11377 0.00043 0.00238 0.00947 0.01183 3.12561 D15 3.09532 -0.00026 -0.00211 -0.00099 -0.00310 3.09223 D16 -0.05083 -0.00013 -0.00094 -0.00024 -0.00118 -0.05201 D17 0.00839 -0.00016 -0.00101 -0.00290 -0.00391 0.00448 D18 -3.13776 -0.00003 0.00017 -0.00216 -0.00199 -3.13976 D19 0.01393 -0.00014 -0.00055 -0.00255 -0.00310 0.01084 D20 -3.13339 -0.00001 -0.00006 0.00053 0.00048 -3.13291 D21 -3.11791 -0.00030 -0.00167 -0.00726 -0.00894 -3.12685 D22 0.01795 -0.00017 -0.00118 -0.00418 -0.00537 0.01259 D23 -0.13309 0.00040 0.00487 0.01635 0.02121 -0.11188 D24 3.03365 -0.00022 0.00370 -0.01559 -0.01188 3.02177 D25 2.99779 0.00060 0.00610 0.02156 0.02765 3.02544 D26 -0.11865 -0.00002 0.00493 -0.01038 -0.00544 -0.12409 D27 -0.00233 -0.00000 -0.00013 -0.00030 -0.00043 -0.00276 D28 3.13671 0.00006 0.00016 0.00147 0.00163 3.13834 D29 -3.13799 -0.00014 -0.00064 -0.00349 -0.00414 3.14106 D30 0.00105 -0.00007 -0.00035 -0.00172 -0.00207 -0.00103 D31 -0.00667 0.00008 0.00027 0.00163 0.00190 -0.00476 D32 3.14038 0.00001 -0.00002 0.00059 0.00058 3.14095 D33 3.13749 0.00001 -0.00002 -0.00015 -0.00017 3.13732 D34 0.00135 -0.00006 -0.00031 -0.00119 -0.00150 -0.00015 D35 0.00365 0.00001 0.00029 -0.00004 0.00026 0.00391 D36 -3.13325 -0.00012 -0.00092 -0.00081 -0.00172 -3.13497 D37 3.13983 0.00008 0.00058 0.00099 0.00157 3.14141 D38 0.00294 -0.00005 -0.00063 0.00022 -0.00041 0.00253 D39 3.13453 -0.00021 -0.00032 -0.01341 -0.01375 3.12078 D40 -0.03150 0.00038 0.00081 0.01759 0.01842 -0.01308 Item Value Threshold Converged? Maximum Force 0.002376 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.180091 0.001800 NO RMS Displacement 0.039101 0.001200 NO Predicted change in Energy=-2.439114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005211 -0.012632 0.010976 2 6 0 0.015500 -0.024556 1.509419 3 8 0 1.310042 0.017572 1.966719 4 6 0 1.522379 0.111193 3.335761 5 6 0 1.398467 1.312700 4.041292 6 6 0 1.689930 1.302864 5.409093 7 6 0 2.101045 0.150616 6.051524 8 6 0 2.226902 -1.029247 5.329732 9 6 0 1.935166 -1.045496 3.975912 10 1 0 2.020193 -1.953580 3.395671 11 1 0 2.548315 -1.938849 5.819332 12 1 0 2.322886 0.171386 7.109423 13 1 0 1.584059 2.232577 5.948985 14 6 0 0.985893 2.624649 3.474563 15 8 0 0.843614 2.652234 2.128904 16 1 0 0.557860 3.552168 1.914305 17 8 0 0.778648 3.605767 4.144781 18 8 0 -0.934078 0.007016 2.234316 19 1 0 -1.025911 -0.132311 -0.338118 20 1 0 0.399153 0.936237 -0.342794 21 1 0 0.627598 -0.807292 -0.381725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498634 0.000000 3 O 2.357060 1.373585 0.000000 4 C 3.661019 2.371632 1.388571 0.000000 5 C 4.468810 3.179816 2.447249 1.398837 0.000000 6 C 5.808933 4.446709 3.694081 2.397261 1.398545 7 C 6.399312 5.001090 4.162814 2.777009 2.425920 8 C 5.857048 4.527085 3.639550 2.402682 2.798410 9 C 4.533497 3.288012 2.357488 1.384961 2.419382 10 H 4.396102 3.361231 2.536072 2.124782 3.387027 11 H 6.630823 5.353039 4.494835 3.379844 3.880225 12 H 7.472741 6.059906 5.243750 3.858103 3.401555 13 H 6.544211 5.221568 4.565060 3.366454 2.126008 14 C 4.464748 3.438276 3.029112 2.573819 1.487485 15 O 3.508224 2.869624 2.680541 2.893806 2.399883 16 H 4.080136 3.640198 3.614124 3.845925 3.200923 17 O 5.549378 4.550469 4.231013 3.663290 2.377613 18 O 2.409652 1.195061 2.260043 2.694108 3.226568 19 H 1.085366 2.123568 3.285029 4.477775 5.210076 20 H 1.090419 2.121557 2.647170 3.933713 4.512267 21 H 1.089103 2.136297 2.580953 3.932423 4.965046 6 7 8 9 10 6 C 0.000000 7 C 1.381813 0.000000 8 C 2.394447 1.388849 0.000000 9 C 2.762054 2.401326 1.384992 0.000000 10 H 3.842834 3.389356 2.153535 1.080984 0.000000 11 H 3.378435 2.149379 1.081846 2.138278 2.480577 12 H 2.138223 1.081108 2.148960 3.383788 4.289412 13 H 1.080305 2.147638 3.381748 3.842142 4.922757 14 C 2.446466 3.742344 4.281672 3.823930 4.694272 15 O 3.646463 4.819354 5.070709 4.275059 4.919610 16 H 4.307493 5.573917 5.953168 5.223572 5.886096 17 O 2.780698 4.162027 4.998490 4.795862 5.745341 18 O 4.317853 4.878901 4.543923 3.517598 3.731005 19 H 6.516591 7.119370 6.596197 5.311567 5.151404 20 H 5.906329 6.663403 6.275456 4.993778 4.995491 21 H 6.254189 6.668982 5.935300 4.555818 4.185931 11 12 13 14 15 11 H 0.000000 12 H 2.483595 0.000000 13 H 4.283386 2.478102 0.000000 14 C 5.363266 4.584568 2.575711 0.000000 15 O 6.132154 5.757466 3.913743 1.353441 0.000000 16 H 7.025839 6.444707 4.367269 1.864915 0.968292 17 O 6.056287 4.792572 2.406135 1.206123 2.230965 18 O 5.363375 5.865279 5.009282 3.475127 3.188806 19 H 7.345262 8.171447 7.206407 5.117101 4.163534 20 H 7.131396 7.734421 6.532302 4.215117 3.041625 21 H 6.589589 7.742681 7.087560 5.174703 4.279981 16 17 18 19 20 16 H 0.000000 17 O 2.242018 0.000000 18 O 3.859584 4.419765 0.000000 19 H 4.599687 6.109504 2.577841 0.000000 20 H 3.458725 5.235335 3.046712 1.781186 0.000000 21 H 4.927627 6.323540 3.153665 1.786504 1.758862 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.395953 -0.774572 -0.228841 2 6 0 -2.009852 -0.732879 0.339393 3 8 0 -1.080775 -0.832331 -0.667414 4 6 0 0.262945 -0.714238 -0.337869 5 6 0 0.879672 0.518948 -0.101977 6 6 0 2.251879 0.524709 0.168106 7 6 0 2.988249 -0.644328 0.190911 8 6 0 2.357625 -1.856895 -0.055862 9 6 0 0.997813 -1.887970 -0.316914 10 1 0 0.485079 -2.820700 -0.505708 11 1 0 2.921564 -2.780024 -0.041864 12 1 0 4.048536 -0.611290 0.399461 13 1 0 2.719621 1.479931 0.357382 14 6 0 0.214542 1.849385 -0.114177 15 8 0 -1.078524 1.843808 -0.513866 16 1 0 -1.375682 2.763274 -0.451670 17 8 0 0.763077 2.872864 0.211912 18 8 0 -1.715291 -0.558303 1.484351 19 1 0 -4.119132 -0.781481 0.580470 20 1 0 -3.549669 0.103810 -0.856401 21 1 0 -3.519727 -1.654796 -0.858151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1388975 0.7538352 0.5037629 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.7446747990 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.13D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999873 0.006259 -0.000340 -0.014656 Ang= 1.83 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) = -648.903099871 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0036 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 0.000489940 -0.003473281 -0.000183928 2 6 0.002323642 0.010710120 -0.000779303 3 8 0.001170159 -0.002739286 -0.001176929 4 6 -0.000421252 -0.000274899 -0.001440650 5 6 0.000891043 0.000931732 -0.000844331 6 6 -0.000165627 0.001373666 0.000179463 7 6 0.000235564 0.000003197 0.001437926 8 6 0.000487534 -0.001284853 0.000720385 9 6 0.000035824 -0.001479080 -0.000627352 10 1 0.000103776 -0.000817695 -0.000549382 11 1 0.000317400 -0.000880679 0.000484230 12 1 0.000233498 0.000028925 0.001072999 13 1 -0.000088748 0.000897255 0.000483115 14 6 -0.003496866 -0.001728697 -0.001158184 15 8 0.001876551 -0.001599174 -0.000889593 16 1 -0.000596588 0.001790423 -0.000095874 17 8 0.000821696 0.003120956 0.002087104 18 8 -0.004287240 -0.004133660 0.002639146 19 1 -0.000909339 -0.000363128 -0.000397901 20 1 0.000427844 0.000722816 0.000404028 21 1 0.000551187 -0.000804658 -0.001364970 ------------------------------------------------------------------- Cartesian Forces: Max 0.010710120 RMS 0.001993722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004898173 RMS 0.001242866 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.21D-04 DEPred=-2.44D-04 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.63D-01 DXMaxT set to 1.58D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00689 0.00895 0.01281 0.01656 0.01809 Eigenvalues --- 0.01908 0.02024 0.02050 0.02119 0.02150 Eigenvalues --- 0.02156 0.02171 0.02181 0.02188 0.02262 Eigenvalues --- 0.04623 0.07394 0.07565 0.15861 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16393 0.21995 0.22520 0.24428 0.24644 Eigenvalues --- 0.24969 0.24975 0.25000 0.25000 0.25144 Eigenvalues --- 0.26926 0.31818 0.33568 0.34225 0.34374 Eigenvalues --- 0.34705 0.35236 0.35311 0.35384 0.35457 Eigenvalues --- 0.41460 0.42024 0.44986 0.45927 0.46630 Eigenvalues --- 0.47146 0.47710 0.49187 0.51573 0.53585 Eigenvalues --- 0.93867 1.02532 RFO step: Lambda=-9.44807533D-05 EMin= 6.88975130D-03 Quartic linear search produced a step of -0.69608. Iteration 1 RMS(Cart)= 0.01857283 RMS(Int)= 0.00029216 Iteration 2 RMS(Cart)= 0.00047471 RMS(Int)= 0.00003780 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83201 0.00150 0.00265 0.00146 0.00412 2.83612 R2 2.05104 0.00102 0.00218 0.00037 0.00255 2.05359 R3 2.06059 0.00066 0.00169 0.00069 0.00238 2.06298 R4 2.05811 0.00140 0.00208 0.00086 0.00294 2.06105 R5 2.59570 0.00114 0.00237 -0.00048 0.00189 2.59759 R6 2.25834 0.00490 0.00342 0.00087 0.00428 2.26262 R7 2.62402 0.00089 -0.00006 0.00105 0.00099 2.62501 R8 2.64342 0.00288 0.00445 -0.00072 0.00373 2.64715 R9 2.61720 0.00275 0.00295 0.00197 0.00492 2.62212 R10 2.64287 0.00202 0.00227 0.00152 0.00380 2.64666 R11 2.81094 0.00180 0.00121 0.00151 0.00272 2.81366 R12 2.61125 0.00254 0.00281 0.00196 0.00476 2.61601 R13 2.04148 0.00102 0.00164 0.00075 0.00239 2.04387 R14 2.62454 0.00243 0.00246 0.00234 0.00480 2.62935 R15 2.04300 0.00110 0.00178 0.00090 0.00267 2.04567 R16 2.61726 0.00247 0.00287 0.00189 0.00476 2.62202 R17 2.04439 0.00105 0.00173 0.00088 0.00260 2.04700 R18 2.04276 0.00099 0.00160 0.00077 0.00237 2.04513 R19 2.55763 0.00085 0.00129 0.00043 0.00172 2.55935 R20 2.27924 0.00356 0.00413 -0.00022 0.00391 2.28315 R21 1.82981 0.00186 0.00368 -0.00030 0.00338 1.83319 A1 1.91104 0.00002 0.00069 -0.00098 -0.00029 1.91075 A2 1.90307 -0.00122 -0.00266 0.00122 -0.00144 1.90163 A3 1.92484 0.00153 0.00217 0.00154 0.00371 1.92855 A4 1.91808 0.00038 0.00020 -0.00029 -0.00008 1.91799 A5 1.92836 -0.00059 -0.00080 -0.00029 -0.00109 1.92727 A6 1.87809 -0.00014 0.00035 -0.00118 -0.00083 1.87726 A7 1.92374 -0.00106 -0.00202 -0.00111 -0.00294 1.92080 A8 2.20845 0.00014 0.00192 -0.00046 0.00165 2.21009 A9 2.14851 0.00118 0.00149 0.00207 0.00376 2.15226 A10 2.06511 0.00042 0.00125 -0.00116 0.00008 2.06520 A11 2.14319 0.00042 0.00286 -0.00568 -0.00281 2.14037 A12 2.03195 -0.00035 -0.00232 0.00475 0.00243 2.03438 A13 2.10672 -0.00007 -0.00058 0.00088 0.00030 2.10702 A14 2.05871 -0.00017 -0.00017 0.00053 0.00035 2.05906 A15 2.20183 0.00133 0.00380 -0.00466 -0.00086 2.20097 A16 2.02265 -0.00116 -0.00365 0.00416 0.00051 2.02315 A17 2.12066 0.00028 0.00048 -0.00067 -0.00019 2.12047 A18 2.05138 -0.00017 -0.00071 0.00050 -0.00021 2.05117 A19 2.11115 -0.00011 0.00023 0.00017 0.00040 2.11155 A20 2.08717 0.00002 -0.00019 0.00030 0.00011 2.08728 A21 2.09436 -0.00001 0.00015 -0.00027 -0.00011 2.09424 A22 2.10165 -0.00000 0.00004 -0.00003 0.00000 2.10166 A23 2.09311 -0.00012 0.00021 -0.00035 -0.00013 2.09298 A24 2.10133 0.00005 -0.00002 0.00009 0.00007 2.10141 A25 2.08874 0.00007 -0.00020 0.00026 0.00006 2.08880 A26 2.09994 0.00006 0.00021 -0.00063 -0.00042 2.09952 A27 2.06796 -0.00005 -0.00071 0.00062 -0.00009 2.06787 A28 2.11528 -0.00002 0.00049 0.00002 0.00051 2.11579 A29 2.01080 0.00029 0.00329 -0.00606 -0.00284 2.00796 A30 2.15724 -0.00047 -0.00074 0.00120 0.00039 2.15762 A31 2.11512 0.00019 -0.00272 0.00495 0.00216 2.11728 A32 1.84452 -0.00059 -0.00385 -0.00008 -0.00393 1.84059 D1 3.05714 -0.00185 -0.04039 -0.00055 -0.04092 3.01622 D2 -0.15887 0.00214 0.03451 0.00699 0.04148 -0.11738 D3 -1.12693 -0.00211 -0.04134 -0.00075 -0.04207 -1.16900 D4 1.94025 0.00188 0.03356 0.00679 0.04033 1.98058 D5 0.93166 -0.00212 -0.04125 -0.00054 -0.04177 0.88989 D6 -2.28434 0.00188 0.03365 0.00699 0.04063 -2.24371 D7 3.06168 0.00192 0.02293 0.01612 0.03911 3.10078 D8 -0.00855 -0.00186 -0.04889 0.00901 -0.03993 -0.04848 D9 -1.37192 -0.00063 -0.00480 0.00901 0.00422 -1.36771 D10 1.82475 -0.00059 -0.00410 0.01011 0.00601 1.83076 D11 -3.09586 0.00000 -0.00287 0.00710 0.00422 -3.09165 D12 0.04138 -0.00006 -0.00746 0.01408 0.00663 0.04801 D13 -0.01164 -0.00004 -0.00365 0.00606 0.00241 -0.00923 D14 3.12561 -0.00010 -0.00824 0.01304 0.00482 3.13042 D15 3.09223 0.00003 0.00216 -0.00585 -0.00369 3.08853 D16 -0.05201 0.00002 0.00082 -0.00236 -0.00154 -0.05355 D17 0.00448 0.00004 0.00272 -0.00455 -0.00183 0.00265 D18 -3.13976 0.00004 0.00139 -0.00106 0.00033 -3.13943 D19 0.01084 0.00000 0.00216 -0.00375 -0.00159 0.00924 D20 -3.13291 -0.00001 -0.00033 0.00011 -0.00023 -3.13313 D21 -3.12685 0.00005 0.00623 -0.00999 -0.00375 -3.13061 D22 0.01259 0.00003 0.00374 -0.00613 -0.00239 0.01020 D23 -0.11188 -0.00107 -0.01476 0.00082 -0.01393 -0.12581 D24 3.02177 0.00089 0.00827 0.01242 0.02067 3.04245 D25 3.02544 -0.00113 -0.01925 0.00767 -0.01156 3.01388 D26 -0.12409 0.00083 0.00378 0.01927 0.02304 -0.10105 D27 -0.00276 0.00003 0.00030 -0.00013 0.00018 -0.00259 D28 3.13834 -0.00001 -0.00114 0.00168 0.00054 3.13888 D29 3.14106 0.00005 0.00288 -0.00412 -0.00124 3.13982 D30 -0.00103 0.00001 0.00144 -0.00231 -0.00087 -0.00190 D31 -0.00476 -0.00003 -0.00132 0.00180 0.00047 -0.00429 D32 3.14095 -0.00003 -0.00040 0.00010 -0.00030 3.14065 D33 3.13732 0.00001 0.00012 -0.00002 0.00010 3.13742 D34 -0.00015 0.00001 0.00104 -0.00172 -0.00067 -0.00082 D35 0.00391 -0.00001 -0.00018 0.00053 0.00035 0.00426 D36 -3.13497 0.00000 0.00120 -0.00306 -0.00186 -3.13683 D37 3.14141 -0.00001 -0.00110 0.00221 0.00112 -3.14066 D38 0.00253 -0.00000 0.00028 -0.00138 -0.00109 0.00144 D39 3.12078 0.00090 0.00957 0.00748 0.01707 3.13786 D40 -0.01308 -0.00101 -0.01282 -0.00379 -0.01664 -0.02972 Item Value Threshold Converged? Maximum Force 0.004898 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.089615 0.001800 NO RMS Displacement 0.018565 0.001200 NO Predicted change in Energy=-1.280056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004513 -0.028102 0.005206 2 6 0 0.009683 0.005101 1.505584 3 8 0 1.305174 0.035279 1.964148 4 6 0 1.517587 0.118598 3.334373 5 6 0 1.395806 1.318976 4.046083 6 6 0 1.691530 1.304043 5.414979 7 6 0 2.103219 0.146719 6.053327 8 6 0 2.225420 -1.032988 5.325778 9 6 0 1.929978 -1.043765 3.970127 10 1 0 2.013496 -1.950281 3.384900 11 1 0 2.547330 -1.945946 5.811839 12 1 0 2.327904 0.163399 7.112144 13 1 0 1.587333 2.233018 5.958985 14 6 0 0.978599 2.633396 3.484709 15 8 0 0.847168 2.665667 2.137137 16 1 0 0.571941 3.571566 1.925817 17 8 0 0.792913 3.619614 4.157481 18 8 0 -0.944127 -0.001467 2.229322 19 1 0 -1.022266 -0.179733 -0.344273 20 1 0 0.381101 0.920141 -0.374140 21 1 0 0.647177 -0.820218 -0.365454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500812 0.000000 3 O 2.357276 1.374587 0.000000 4 C 3.663559 2.373000 1.389093 0.000000 5 C 4.483771 3.178324 2.447560 1.400811 0.000000 6 C 5.823815 4.449633 3.696927 2.400929 1.400554 7 C 6.407251 5.008484 4.167815 2.781450 2.429742 8 C 5.855842 4.536629 3.645354 2.406838 2.803143 9 C 4.527077 3.295698 2.361921 1.387565 2.423563 10 H 4.380578 3.372034 2.542185 2.128083 3.392159 11 H 6.626237 5.365638 4.502547 3.385343 3.886337 12 H 7.482340 6.068997 5.250167 3.863958 3.406596 13 H 6.564611 5.223541 4.568194 3.371086 2.128696 14 C 4.489657 3.429821 3.028031 2.576300 1.488927 15 O 3.539334 2.859870 2.675563 2.893164 2.399720 16 H 4.120516 3.634887 3.611707 3.847242 3.201319 17 O 5.584184 4.550903 4.233271 3.668757 2.380930 18 O 2.414596 1.197328 2.265176 2.701035 3.243374 19 H 1.086714 2.126276 3.285120 4.480211 5.231484 20 H 1.091681 2.123349 2.665424 3.960700 4.552699 21 H 1.090659 2.142040 2.567466 3.915062 4.959663 6 7 8 9 10 6 C 0.000000 7 C 1.384332 0.000000 8 C 2.398898 1.391391 0.000000 9 C 2.767067 2.405615 1.387513 0.000000 10 H 3.849092 3.394990 2.157162 1.082237 0.000000 11 H 3.384128 2.152858 1.083224 2.141718 2.484961 12 H 2.141591 1.082523 2.152428 3.389375 4.296375 13 H 1.081569 2.151205 3.387462 3.848411 4.930265 14 C 2.449774 3.747817 4.287945 3.829134 4.700114 15 O 3.648453 4.822790 5.074156 4.276940 4.921809 16 H 4.309221 5.577699 5.957822 5.227308 5.890484 17 O 2.784005 4.167990 5.006366 4.803658 5.754167 18 O 4.335834 4.891962 4.549517 3.518134 3.725690 19 H 6.537221 7.127728 6.589764 5.298711 5.124199 20 H 5.947983 6.698971 6.301214 5.012844 5.003441 21 H 6.246324 6.652501 5.909843 4.526899 4.148376 11 12 13 14 15 11 H 0.000000 12 H 2.487624 0.000000 13 H 4.290336 2.482246 0.000000 14 C 5.370924 4.591274 2.579322 0.000000 15 O 6.136852 5.762344 3.916829 1.354350 0.000000 16 H 7.031804 6.449573 4.369116 1.864317 0.970082 17 O 6.065504 4.799131 2.408147 1.208192 2.234893 18 O 5.367095 5.880078 5.031064 3.495050 3.214163 19 H 7.332070 8.181658 7.236189 5.155410 4.212895 20 H 7.153555 7.772204 6.579295 4.264149 3.093638 21 H 6.560244 7.727019 7.085526 5.182764 4.295854 16 17 18 19 20 16 H 0.000000 17 O 2.243092 0.000000 18 O 3.893218 4.455035 0.000000 19 H 4.665517 6.164066 2.580945 0.000000 20 H 3.515150 5.290779 3.063268 1.783270 0.000000 21 H 4.954125 6.339582 3.152058 1.788214 1.760603 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.407620 -0.768757 -0.233850 2 6 0 -2.021329 -0.693089 0.336157 3 8 0 -1.091271 -0.809167 -0.669331 4 6 0 0.254041 -0.712067 -0.337237 5 6 0 0.886364 0.514739 -0.097683 6 6 0 2.261017 0.504077 0.170208 7 6 0 2.984970 -0.675714 0.189232 8 6 0 2.338681 -1.882536 -0.059485 9 6 0 0.975776 -1.897019 -0.319238 10 1 0 0.451020 -2.823866 -0.511127 11 1 0 2.892558 -2.813384 -0.048726 12 1 0 4.047250 -0.655460 0.396609 13 1 0 2.740231 1.454528 0.362014 14 6 0 0.234375 1.853321 -0.101184 15 8 0 -1.055919 1.861573 -0.512690 16 1 0 -1.338951 2.787812 -0.457625 17 8 0 0.801307 2.874412 0.208154 18 8 0 -1.729535 -0.560635 1.489806 19 1 0 -4.131084 -0.804137 0.576271 20 1 0 -3.585352 0.113087 -0.852340 21 1 0 -3.509959 -1.645767 -0.874099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1329841 0.7515333 0.5018363 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.4846437373 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999935 0.005217 -0.000163 -0.010090 Ang= 1.30 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 -0.001040 0.000186 0.004562 Ang= -0.54 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) = -648.903507483 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0037 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 -0.000000666 0.000281301 0.000022507 2 6 0.000512867 -0.000853554 0.000095724 3 8 -0.000117977 -0.000529154 -0.000182547 4 6 -0.000127708 0.000094307 0.000026956 5 6 -0.000195443 -0.000164512 0.000351701 6 6 -0.000213229 0.000110520 -0.000094444 7 6 0.000026104 0.000051519 0.000039301 8 6 0.000007954 0.000020263 -0.000014080 9 6 0.000055130 -0.000099393 -0.000317040 10 1 0.000018865 -0.000094041 -0.000032612 11 1 -0.000023228 -0.000058584 0.000033833 12 1 0.000054753 0.000003904 0.000073816 13 1 0.000017490 0.000097811 0.000078152 14 6 0.001292642 0.000466091 0.000095256 15 8 -0.000279258 0.000498993 0.000122279 16 1 -0.000124626 0.000287665 -0.000122597 17 8 -0.000481592 -0.000201234 -0.000121078 18 8 -0.000400587 0.000071568 0.000134926 19 1 -0.000119021 0.000024862 -0.000048573 20 1 0.000059578 0.000068017 -0.000153126 21 1 0.000037951 -0.000076349 0.000011645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292642 RMS 0.000273933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672055 RMS 0.000399807 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -8.64D-05 DEPred=-1.28D-04 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 2.6531D-01 1.9972D-01 Trust test= 6.75D-01 RLast= 6.66D-02 DXMaxT set to 2.00D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.00922 0.01302 0.01620 0.01752 Eigenvalues --- 0.02004 0.02048 0.02113 0.02148 0.02155 Eigenvalues --- 0.02171 0.02181 0.02188 0.02260 0.02438 Eigenvalues --- 0.04736 0.07379 0.07569 0.15682 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16032 Eigenvalues --- 0.16456 0.21996 0.22520 0.24269 0.24603 Eigenvalues --- 0.24974 0.24997 0.25000 0.25010 0.25145 Eigenvalues --- 0.31850 0.32363 0.34271 0.34411 0.34756 Eigenvalues --- 0.35252 0.35337 0.35418 0.35590 0.37429 Eigenvalues --- 0.41877 0.43992 0.46295 0.46601 0.46911 Eigenvalues --- 0.48357 0.48819 0.49087 0.51982 0.53646 Eigenvalues --- 0.93133 1.03546 RFO step: Lambda=-3.75995701D-05 EMin= 6.79473041D-03 Quartic linear search produced a step of -0.22993. Iteration 1 RMS(Cart)= 0.00842407 RMS(Int)= 0.00002518 Iteration 2 RMS(Cart)= 0.00004486 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83612 0.00016 -0.00007 0.00057 0.00050 2.83662 R2 2.05359 0.00012 0.00014 0.00009 0.00022 2.05381 R3 2.06298 0.00013 0.00001 0.00028 0.00029 2.06327 R4 2.06105 0.00007 0.00001 0.00024 0.00025 2.06130 R5 2.59759 -0.00010 0.00035 -0.00060 -0.00026 2.59734 R6 2.26262 0.00040 0.00014 0.00015 0.00030 2.26292 R7 2.62501 0.00018 -0.00025 0.00069 0.00044 2.62545 R8 2.64715 0.00119 0.00061 0.00084 0.00145 2.64860 R9 2.62212 0.00007 -0.00016 0.00056 0.00040 2.62252 R10 2.64666 0.00006 -0.00012 0.00043 0.00031 2.64697 R11 2.81366 0.00082 -0.00023 0.00200 0.00177 2.81544 R12 2.61601 0.00002 -0.00017 0.00045 0.00028 2.61629 R13 2.04387 0.00012 -0.00001 0.00031 0.00030 2.04417 R14 2.62935 0.00000 -0.00029 0.00061 0.00032 2.62966 R15 2.04567 0.00008 -0.00003 0.00029 0.00026 2.04593 R16 2.62202 0.00003 -0.00015 0.00043 0.00028 2.62230 R17 2.04700 0.00006 -0.00003 0.00024 0.00021 2.04721 R18 2.04513 0.00010 -0.00002 0.00028 0.00027 2.04540 R19 2.55935 0.00006 0.00003 0.00007 0.00010 2.55945 R20 2.28315 -0.00016 0.00047 -0.00072 -0.00026 2.28289 R21 1.83319 0.00033 0.00044 -0.00022 0.00022 1.83341 A1 1.91075 -0.00000 0.00030 -0.00051 -0.00021 1.91054 A2 1.90163 0.00018 -0.00055 0.00137 0.00082 1.90245 A3 1.92855 -0.00009 -0.00014 0.00017 0.00003 1.92858 A4 1.91799 -0.00006 0.00009 -0.00026 -0.00017 1.91782 A5 1.92727 0.00002 -0.00001 -0.00008 -0.00010 1.92717 A6 1.87726 -0.00004 0.00031 -0.00067 -0.00036 1.87690 A7 1.92080 -0.00006 0.00001 -0.00033 -0.00030 1.92050 A8 2.21009 -0.00012 0.00026 -0.00071 -0.00044 2.20965 A9 2.15226 0.00018 -0.00037 0.00112 0.00077 2.15303 A10 2.06520 0.00021 0.00039 -0.00009 0.00030 2.06550 A11 2.14037 0.00139 0.00159 0.00069 0.00228 2.14265 A12 2.03438 -0.00126 -0.00132 -0.00092 -0.00224 2.03214 A13 2.10702 -0.00013 -0.00026 0.00021 -0.00004 2.10697 A14 2.05906 -0.00030 -0.00014 -0.00042 -0.00056 2.05850 A15 2.20097 0.00167 0.00145 0.00170 0.00316 2.20413 A16 2.02315 -0.00137 -0.00132 -0.00128 -0.00260 2.02055 A17 2.12047 0.00022 0.00020 0.00026 0.00047 2.12093 A18 2.05117 -0.00008 -0.00019 0.00010 -0.00009 2.05108 A19 2.11155 -0.00014 -0.00002 -0.00037 -0.00038 2.11117 A20 2.08728 0.00004 -0.00009 0.00007 -0.00001 2.08727 A21 2.09424 -0.00001 0.00008 -0.00007 0.00001 2.09425 A22 2.10166 -0.00003 0.00001 -0.00001 0.00000 2.10166 A23 2.09298 0.00006 0.00010 -0.00016 -0.00006 2.09292 A24 2.10141 -0.00003 -0.00002 0.00004 0.00002 2.10142 A25 2.08880 -0.00003 -0.00008 0.00012 0.00004 2.08884 A26 2.09952 0.00011 0.00017 0.00003 0.00019 2.09972 A27 2.06787 -0.00003 -0.00021 0.00029 0.00008 2.06795 A28 2.11579 -0.00008 0.00005 -0.00032 -0.00027 2.11552 A29 2.00796 0.00133 0.00174 0.00047 0.00217 2.01013 A30 2.15762 -0.00054 -0.00033 -0.00067 -0.00105 2.15658 A31 2.11728 -0.00078 -0.00140 0.00058 -0.00085 2.11643 A32 1.84059 0.00010 -0.00037 0.00086 0.00049 1.84107 D1 3.01622 0.00011 -0.00393 0.01066 0.00672 3.02294 D2 -0.11738 -0.00009 0.00186 -0.00099 0.00087 -0.11651 D3 -1.16900 0.00014 -0.00398 0.01087 0.00689 -1.16211 D4 1.98058 -0.00006 0.00181 -0.00078 0.00104 1.98162 D5 0.88989 0.00015 -0.00402 0.01099 0.00697 0.89685 D6 -2.24371 -0.00006 0.00177 -0.00066 0.00111 -2.24260 D7 3.10078 -0.00028 -0.00142 -0.00294 -0.00435 3.09643 D8 -0.04848 -0.00008 -0.00697 0.00824 0.00127 -0.04721 D9 -1.36771 -0.00043 -0.00255 -0.01008 -0.01263 -1.38034 D10 1.83076 -0.00043 -0.00274 -0.00974 -0.01248 1.81828 D11 -3.09165 -0.00008 -0.00192 0.00036 -0.00156 -3.09320 D12 0.04801 -0.00014 -0.00399 0.00233 -0.00166 0.04635 D13 -0.00923 -0.00012 -0.00176 -0.00002 -0.00178 -0.01101 D14 3.13042 -0.00018 -0.00383 0.00195 -0.00188 3.12855 D15 3.08853 0.00012 0.00156 -0.00047 0.00110 3.08963 D16 -0.05355 0.00007 0.00062 -0.00016 0.00047 -0.05308 D17 0.00265 0.00008 0.00132 -0.00016 0.00116 0.00381 D18 -3.13943 0.00002 0.00038 0.00015 0.00053 -3.13890 D19 0.00924 0.00009 0.00108 0.00043 0.00151 0.01076 D20 -3.13313 0.00001 -0.00006 0.00023 0.00017 -3.13296 D21 -3.13061 0.00015 0.00292 -0.00133 0.00160 -3.12901 D22 0.01020 0.00006 0.00178 -0.00153 0.00026 0.01046 D23 -0.12581 0.00014 -0.00167 0.00387 0.00219 -0.12362 D24 3.04245 -0.00035 -0.00202 -0.01245 -0.01447 3.02797 D25 3.01388 0.00008 -0.00370 0.00579 0.00210 3.01598 D26 -0.10105 -0.00041 -0.00405 -0.01052 -0.01457 -0.11562 D27 -0.00259 -0.00003 0.00006 -0.00067 -0.00061 -0.00319 D28 3.13888 -0.00006 -0.00050 -0.00049 -0.00099 3.13790 D29 3.13982 0.00006 0.00124 -0.00046 0.00078 3.14059 D30 -0.00190 0.00004 0.00068 -0.00028 0.00040 -0.00150 D31 -0.00429 -0.00002 -0.00055 0.00048 -0.00007 -0.00436 D32 3.14065 0.00001 -0.00006 0.00034 0.00028 3.14093 D33 3.13742 0.00001 0.00002 0.00029 0.00031 3.13774 D34 -0.00082 0.00004 0.00050 0.00016 0.00066 -0.00016 D35 0.00426 -0.00000 -0.00014 -0.00007 -0.00021 0.00405 D36 -3.13683 0.00006 0.00082 -0.00039 0.00044 -3.13639 D37 -3.14066 -0.00004 -0.00062 0.00006 -0.00056 -3.14122 D38 0.00144 0.00002 0.00034 -0.00026 0.00009 0.00153 D39 3.13786 -0.00027 -0.00076 -0.00765 -0.00842 3.12944 D40 -0.02972 0.00021 -0.00041 0.00823 0.00782 -0.02190 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.039147 0.001800 NO RMS Displacement 0.008410 0.001200 NO Predicted change in Energy=-2.799940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005036 -0.034613 0.003760 2 6 0 0.009228 -0.007271 1.504519 3 8 0 1.304431 0.036047 1.962437 4 6 0 1.517074 0.121650 3.332723 5 6 0 1.398814 1.322883 4.045096 6 6 0 1.693450 1.305715 5.414368 7 6 0 2.102223 0.146959 6.052317 8 6 0 2.221958 -1.032768 5.324073 9 6 0 1.926887 -1.042039 3.968178 10 1 0 2.008199 -1.948746 3.382677 11 1 0 2.541320 -1.946910 5.809841 12 1 0 2.326902 0.162610 7.111291 13 1 0 1.592004 2.234743 5.959118 14 6 0 0.987055 2.641745 3.487643 15 8 0 0.852830 2.681198 2.140487 16 1 0 0.574287 3.587401 1.934343 17 8 0 0.791623 3.621980 4.166128 18 8 0 -0.944848 -0.022183 2.228044 19 1 0 -1.022277 -0.189818 -0.346003 20 1 0 0.376012 0.916766 -0.372781 21 1 0 0.650317 -0.822333 -0.370188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501076 0.000000 3 O 2.357141 1.374451 0.000000 4 C 3.663772 2.373299 1.389326 0.000000 5 C 4.488428 3.186658 2.449963 1.401578 0.000000 6 C 5.827179 4.455049 3.698543 2.401326 1.400719 7 C 6.407695 5.008681 4.168440 2.781948 2.430333 8 C 5.853336 4.531756 3.644835 2.407285 2.804005 9 C 4.523698 3.289039 2.360661 1.387777 2.424383 10 H 4.374254 3.360459 2.540035 2.128437 3.393185 11 H 6.622038 5.358123 4.501614 3.385873 3.887311 12 H 7.482902 6.069297 5.250920 3.864593 3.407218 13 H 6.570145 5.232138 4.570604 3.371755 2.128919 14 C 4.503840 3.450538 3.035892 2.579883 1.489865 15 O 3.560500 2.888596 2.689324 2.900677 2.402218 16 H 4.145087 3.664111 3.625743 3.854314 3.203618 17 O 5.597378 4.568126 4.240064 3.670579 2.381004 18 O 2.414713 1.197485 2.265655 2.702233 3.256322 19 H 1.086832 2.126443 3.285344 4.480886 5.237528 20 H 1.091834 2.124295 2.662869 3.957902 4.552877 21 H 1.090792 2.142392 2.570179 3.918407 4.965574 6 7 8 9 10 6 C 0.000000 7 C 1.384482 0.000000 8 C 2.399162 1.391557 0.000000 9 C 2.767293 2.405846 1.387662 0.000000 10 H 3.849462 3.395261 2.157250 1.082377 0.000000 11 H 3.384502 2.153111 1.083336 2.141971 2.485024 12 H 2.141844 1.082659 2.152694 3.389742 4.296738 13 H 1.081729 2.151244 3.387736 3.848804 4.930807 14 C 2.448722 3.747681 4.289465 3.832032 4.703867 15 O 3.649232 4.825533 5.079693 4.284454 4.930953 16 H 4.309199 5.579332 5.962471 5.234284 5.899382 17 O 2.781453 4.165472 5.005335 4.804278 5.755593 18 O 4.344720 4.892680 4.542614 3.509279 3.710163 19 H 6.541687 7.128424 6.586759 5.294904 5.116705 20 H 5.947943 6.697335 6.297805 5.008598 4.997865 21 H 6.251224 6.655534 5.910918 4.527617 4.146884 11 12 13 14 15 11 H 0.000000 12 H 2.487935 0.000000 13 H 4.290654 2.482199 0.000000 14 C 5.372532 4.590439 2.576782 0.000000 15 O 6.142845 5.764119 3.915054 1.354401 0.000000 16 H 7.036853 6.449934 4.366263 1.864775 0.970199 17 O 6.064303 4.795656 2.404132 1.208055 2.234287 18 O 5.356045 5.880867 5.044824 3.523542 3.247704 19 H 7.326733 8.182447 7.243447 5.172234 4.235728 20 H 7.149406 7.770846 6.580931 4.272212 3.107586 21 H 6.559979 7.730044 7.091728 5.195776 4.315000 16 17 18 19 20 16 H 0.000000 17 O 2.242609 0.000000 18 O 3.927229 4.477882 0.000000 19 H 4.692162 6.178945 2.580661 0.000000 20 H 3.534745 5.300246 3.064406 1.783384 0.000000 21 H 4.976183 6.352168 3.152078 1.788360 1.760600 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415714 -0.747364 -0.235285 2 6 0 -2.028704 -0.690135 0.335815 3 8 0 -1.099843 -0.797553 -0.671556 4 6 0 0.246380 -0.709817 -0.339574 5 6 0 0.890369 0.511674 -0.099452 6 6 0 2.264732 0.487293 0.169890 7 6 0 2.977792 -0.699300 0.188173 8 6 0 2.320404 -1.899975 -0.062132 9 6 0 0.957410 -1.901486 -0.322614 10 1 0 0.424243 -2.823516 -0.515316 11 1 0 2.865609 -2.836062 -0.051718 12 1 0 4.040296 -0.689062 0.395855 13 1 0 2.753186 1.433091 0.362281 14 6 0 0.254841 1.859186 -0.103040 15 8 0 -1.035818 1.886316 -0.512752 16 1 0 -1.308054 2.815419 -0.449974 17 8 0 0.831070 2.870246 0.221173 18 8 0 -1.736501 -0.571620 1.491038 19 1 0 -4.139661 -0.783016 0.574551 20 1 0 -3.585542 0.141399 -0.846318 21 1 0 -3.526396 -1.617820 -0.883269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1271024 0.7510681 0.5007251 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.7807841318 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.001795 0.000056 0.003888 Ang= -0.49 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) = -648.903527936 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0037 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 -0.000030746 0.000043046 -0.000030225 2 6 0.000335421 0.000096515 -0.000046660 3 8 -0.000161334 0.000108491 -0.000135078 4 6 0.000022775 -0.000028328 0.000241461 5 6 0.000330364 -0.000073708 -0.000068643 6 6 0.000019198 -0.000005878 -0.000051291 7 6 -0.000029400 -0.000020759 -0.000052570 8 6 -0.000012281 0.000087989 -0.000010644 9 6 -0.000045117 0.000053481 0.000011729 10 1 -0.000010862 0.000016897 0.000002678 11 1 -0.000018821 0.000013136 -0.000002789 12 1 0.000008210 0.000000897 -0.000014546 13 1 0.000007510 -0.000010270 -0.000001181 14 6 -0.001038993 -0.000381508 0.000022566 15 8 0.000417566 -0.000081608 0.000064701 16 1 -0.000081284 0.000158899 -0.000031880 17 8 0.000401917 0.000190052 -0.000014109 18 8 -0.000095052 -0.000106558 0.000129987 19 1 -0.000039777 -0.000009418 -0.000031905 20 1 0.000031586 -0.000005545 0.000002175 21 1 -0.000010880 -0.000045826 0.000016225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038993 RMS 0.000181229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287627 RMS 0.000086646 Search for a local minimum. Step number 5 out of a maximum of 103 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 3 2 4 5 DE= -2.05D-05 DEPred=-2.80D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 3.3589D-01 9.9925D-02 Trust test= 7.31D-01 RLast= 3.33D-02 DXMaxT set to 2.00D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00614 0.00912 0.01274 0.01661 0.01874 Eigenvalues --- 0.02003 0.02048 0.02114 0.02147 0.02156 Eigenvalues --- 0.02171 0.02181 0.02188 0.02264 0.02625 Eigenvalues --- 0.05828 0.07371 0.07559 0.15619 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16372 0.21997 0.22522 0.24051 0.24558 Eigenvalues --- 0.24985 0.24997 0.25000 0.25011 0.25159 Eigenvalues --- 0.31797 0.32136 0.34249 0.34385 0.34760 Eigenvalues --- 0.35248 0.35328 0.35408 0.35503 0.37044 Eigenvalues --- 0.41884 0.44067 0.46200 0.46580 0.46908 Eigenvalues --- 0.47893 0.48542 0.49458 0.51881 0.53645 Eigenvalues --- 0.93107 1.03163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.56030421D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98826 0.01174 Iteration 1 RMS(Cart)= 0.00534012 RMS(Int)= 0.00002128 Iteration 2 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83662 0.00004 -0.00001 0.00030 0.00030 2.83692 R2 2.05381 0.00005 -0.00000 0.00012 0.00012 2.05393 R3 2.06327 0.00001 -0.00000 0.00013 0.00013 2.06339 R4 2.06130 0.00002 -0.00000 0.00010 0.00009 2.06139 R5 2.59734 -0.00019 0.00000 -0.00057 -0.00057 2.59677 R6 2.26292 0.00016 -0.00000 0.00014 0.00013 2.26305 R7 2.62545 0.00009 -0.00001 0.00040 0.00040 2.62584 R8 2.64860 -0.00019 -0.00002 0.00007 0.00005 2.64865 R9 2.62252 -0.00012 -0.00000 -0.00003 -0.00004 2.62248 R10 2.64697 -0.00009 -0.00000 -0.00002 -0.00003 2.64695 R11 2.81544 -0.00003 -0.00002 0.00078 0.00076 2.81620 R12 2.61629 -0.00007 -0.00000 0.00001 0.00000 2.61630 R13 2.04417 -0.00001 -0.00000 0.00008 0.00008 2.04425 R14 2.62966 -0.00008 -0.00000 0.00005 0.00005 2.62971 R15 2.04593 -0.00001 -0.00000 0.00006 0.00006 2.04599 R16 2.62230 -0.00005 -0.00000 0.00003 0.00003 2.62233 R17 2.04721 -0.00002 -0.00000 0.00003 0.00003 2.04724 R18 2.04540 -0.00002 -0.00000 0.00006 0.00006 2.04545 R19 2.55945 -0.00006 -0.00000 -0.00007 -0.00008 2.55937 R20 2.28289 0.00008 0.00000 -0.00028 -0.00028 2.28262 R21 1.83341 0.00018 -0.00000 0.00016 0.00016 1.83357 A1 1.91054 0.00003 0.00000 -0.00004 -0.00004 1.91050 A2 1.90245 0.00000 -0.00001 0.00082 0.00081 1.90326 A3 1.92858 -0.00005 -0.00000 -0.00041 -0.00041 1.92817 A4 1.91782 0.00001 0.00000 -0.00001 -0.00001 1.91781 A5 1.92717 -0.00001 0.00000 -0.00012 -0.00012 1.92706 A6 1.87690 0.00002 0.00000 -0.00022 -0.00022 1.87668 A7 1.92050 0.00008 0.00000 0.00015 0.00014 1.92065 A8 2.20965 0.00001 0.00001 -0.00029 -0.00030 2.20935 A9 2.15303 -0.00009 -0.00001 0.00016 0.00014 2.15316 A10 2.06550 -0.00009 -0.00000 -0.00030 -0.00031 2.06519 A11 2.14265 -0.00013 -0.00003 0.00016 0.00013 2.14278 A12 2.03214 0.00010 0.00003 -0.00029 -0.00027 2.03187 A13 2.10697 0.00002 0.00000 0.00013 0.00013 2.10710 A14 2.05850 0.00004 0.00001 -0.00010 -0.00009 2.05841 A15 2.20413 -0.00005 -0.00004 0.00078 0.00075 2.20487 A16 2.02055 0.00001 0.00003 -0.00069 -0.00066 2.01990 A17 2.12093 -0.00003 -0.00001 0.00004 0.00003 2.12097 A18 2.05108 0.00002 0.00000 0.00011 0.00012 2.05120 A19 2.11117 0.00001 0.00000 -0.00015 -0.00015 2.11102 A20 2.08727 -0.00001 0.00000 0.00001 0.00001 2.08728 A21 2.09425 0.00001 -0.00000 -0.00000 -0.00000 2.09425 A22 2.10166 0.00000 -0.00000 -0.00000 -0.00000 2.10166 A23 2.09292 0.00001 0.00000 0.00001 0.00001 2.09292 A24 2.10142 -0.00001 -0.00000 -0.00003 -0.00003 2.10140 A25 2.08884 -0.00000 -0.00000 0.00002 0.00002 2.08886 A26 2.09972 -0.00003 -0.00000 -0.00008 -0.00008 2.09964 A27 2.06795 0.00001 -0.00000 0.00012 0.00012 2.06807 A28 2.11552 0.00003 0.00000 -0.00004 -0.00004 2.11548 A29 2.01013 -0.00003 -0.00003 0.00025 0.00018 2.01031 A30 2.15658 0.00004 0.00001 -0.00034 -0.00037 2.15621 A31 2.11643 -0.00001 0.00001 -0.00008 -0.00012 2.11631 A32 1.84107 -0.00001 -0.00001 0.00038 0.00038 1.84145 D1 3.02294 -0.00002 -0.00008 0.00862 0.00854 3.03149 D2 -0.11651 0.00003 -0.00001 -0.00035 -0.00036 -0.11687 D3 -1.16211 0.00001 -0.00008 0.00908 0.00900 -1.15311 D4 1.98162 0.00006 -0.00001 0.00011 0.00010 1.98172 D5 0.89685 0.00000 -0.00008 0.00906 0.00898 0.90584 D6 -2.24260 0.00005 -0.00001 0.00009 0.00008 -2.24252 D7 3.09643 -0.00001 0.00005 -0.00540 -0.00535 3.09109 D8 -0.04721 -0.00006 -0.00001 0.00322 0.00321 -0.04401 D9 -1.38034 -0.00007 0.00015 -0.00781 -0.00766 -1.38800 D10 1.81828 -0.00007 0.00015 -0.00766 -0.00751 1.81077 D11 -3.09320 0.00002 0.00002 0.00047 0.00049 -3.09271 D12 0.04635 0.00001 0.00002 0.00085 0.00087 0.04722 D13 -0.01101 0.00002 0.00002 0.00030 0.00032 -0.01069 D14 3.12855 0.00001 0.00002 0.00067 0.00070 3.12924 D15 3.08963 -0.00001 -0.00001 -0.00023 -0.00024 3.08939 D16 -0.05308 -0.00001 -0.00001 -0.00033 -0.00034 -0.05342 D17 0.00381 -0.00001 -0.00001 -0.00008 -0.00009 0.00372 D18 -3.13890 -0.00001 -0.00001 -0.00018 -0.00019 -3.13909 D19 0.01076 -0.00002 -0.00002 -0.00018 -0.00020 0.01055 D20 -3.13296 -0.00001 -0.00000 -0.00026 -0.00026 -3.13322 D21 -3.12901 -0.00001 -0.00002 -0.00052 -0.00054 -3.12955 D22 0.01046 -0.00001 -0.00000 -0.00059 -0.00060 0.00986 D23 -0.12362 -0.00026 -0.00003 -0.01090 -0.01092 -0.13454 D24 3.02797 0.00028 0.00017 0.00737 0.00754 3.03551 D25 3.01598 -0.00026 -0.00002 -0.01053 -0.01056 3.00542 D26 -0.11562 0.00027 0.00017 0.00774 0.00791 -0.10771 D27 -0.00319 0.00001 0.00001 -0.00015 -0.00015 -0.00334 D28 3.13790 0.00000 0.00001 -0.00024 -0.00023 3.13767 D29 3.14059 -0.00000 -0.00001 -0.00008 -0.00009 3.14051 D30 -0.00150 -0.00000 -0.00000 -0.00016 -0.00017 -0.00167 D31 -0.00436 0.00001 0.00000 0.00038 0.00038 -0.00398 D32 3.14093 0.00001 -0.00000 0.00040 0.00040 3.14133 D33 3.13774 0.00001 -0.00000 0.00046 0.00046 3.13820 D34 -0.00016 0.00001 -0.00001 0.00048 0.00048 0.00032 D35 0.00405 -0.00001 0.00000 -0.00026 -0.00026 0.00379 D36 -3.13639 -0.00000 -0.00001 -0.00016 -0.00017 -3.13656 D37 -3.14122 -0.00001 0.00001 -0.00028 -0.00028 -3.14149 D38 0.00153 -0.00000 -0.00000 -0.00018 -0.00018 0.00134 D39 3.12944 0.00023 0.00010 0.00804 0.00814 3.13758 D40 -0.02190 -0.00029 -0.00009 -0.00977 -0.00986 -0.03176 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.029481 0.001800 NO RMS Displacement 0.005340 0.001200 NO Predicted change in Energy=-7.800028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006715 -0.035358 0.003816 2 6 0 0.008722 -0.017189 1.504859 3 8 0 1.303508 0.036481 1.961954 4 6 0 1.515867 0.122267 3.332485 5 6 0 1.396468 1.323320 4.045024 6 6 0 1.691517 1.306222 5.414194 7 6 0 2.101515 0.147761 6.051899 8 6 0 2.221938 -1.031845 5.323522 9 6 0 1.926757 -1.041188 3.967634 10 1 0 2.008757 -1.947806 3.382037 11 1 0 2.541913 -1.945831 5.809214 12 1 0 2.326690 0.163548 7.110798 13 1 0 1.589488 2.235073 5.959220 14 6 0 0.982664 2.642500 3.488760 15 8 0 0.860180 2.686644 2.140671 16 1 0 0.585996 3.594300 1.934682 17 8 0 0.794033 3.623588 4.167676 18 8 0 -0.945024 -0.037784 2.228796 19 1 0 -1.024055 -0.190112 -0.346055 20 1 0 0.372803 0.918546 -0.368044 21 1 0 0.649428 -0.820124 -0.375070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501232 0.000000 3 O 2.357149 1.374150 0.000000 4 C 3.663761 2.373005 1.389536 0.000000 5 C 4.488462 3.189865 2.450260 1.401605 0.000000 6 C 5.827179 4.457142 3.698750 2.401273 1.400705 7 C 6.407611 5.008250 4.168555 2.781878 2.430346 8 C 5.853132 4.528801 3.644856 2.407226 2.804062 9 C 4.523479 3.285224 2.360628 1.387758 2.424478 10 H 4.374010 3.354284 2.539962 2.128520 3.393334 11 H 6.621786 5.353895 4.501623 3.385850 3.887385 12 H 7.482883 6.068953 5.251061 3.864555 3.407251 13 H 6.570355 5.235728 4.570966 3.371811 2.129014 14 C 4.504956 3.458088 3.037336 2.580756 1.490267 15 O 3.567486 2.905160 2.692925 2.902823 2.402668 16 H 4.153789 3.682505 3.629551 3.856621 3.204334 17 O 5.600609 4.578490 4.241711 3.671218 2.381009 18 O 2.414739 1.197556 2.265528 2.701801 3.260961 19 H 1.086895 2.126597 3.285697 4.481121 5.237460 20 H 1.091901 2.125069 2.659538 3.954058 4.548285 21 H 1.090841 2.142275 2.573572 3.922344 4.968868 6 7 8 9 10 6 C 0.000000 7 C 1.384484 0.000000 8 C 2.399192 1.391584 0.000000 9 C 2.767346 2.405889 1.387678 0.000000 10 H 3.849545 3.395316 2.157265 1.082407 0.000000 11 H 3.384532 2.153131 1.083351 2.142011 2.485044 12 H 2.141871 1.082691 2.152741 3.389810 4.296807 13 H 1.081772 2.151193 3.387752 3.848903 4.930937 14 C 2.448552 3.747697 4.289868 3.832778 4.704802 15 O 3.648649 4.825406 5.080560 4.286270 4.933391 16 H 4.308652 5.579149 5.963368 5.236247 5.902036 17 O 2.780193 4.164274 5.004793 4.804499 5.756146 18 O 4.347926 4.892029 4.538186 3.503927 3.701753 19 H 6.541699 7.128616 6.587040 5.295238 5.117237 20 H 5.943364 6.693147 6.294223 5.005341 4.995541 21 H 6.254828 6.659676 5.915367 4.532055 4.151541 11 12 13 14 15 11 H 0.000000 12 H 2.487956 0.000000 13 H 4.290638 2.482099 0.000000 14 C 5.372945 4.590290 2.576316 0.000000 15 O 6.143798 5.763577 3.913710 1.354361 0.000000 16 H 7.037802 6.449205 4.364791 1.865054 0.970282 17 O 6.063675 4.794046 2.402156 1.207909 2.234052 18 O 5.349651 5.880356 5.050316 3.533753 3.269409 19 H 7.327074 8.182740 7.243524 5.172661 4.243805 20 H 7.146202 7.766645 6.576309 4.268358 3.107629 21 H 6.564608 7.734276 7.095152 5.199037 4.320971 16 17 18 19 20 16 H 0.000000 17 O 2.242856 0.000000 18 O 3.952538 4.493242 0.000000 19 H 4.702744 6.182518 2.580564 0.000000 20 H 3.536616 5.297872 3.065096 1.783485 0.000000 21 H 4.982581 6.356416 3.151896 1.788380 1.760552 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.419085 -0.734163 -0.235420 2 6 0 -2.031468 -0.692365 0.335956 3 8 0 -1.103563 -0.790756 -0.672806 4 6 0 0.243084 -0.708350 -0.340294 5 6 0 0.891179 0.510275 -0.096523 6 6 0 2.265508 0.480388 0.172359 7 6 0 2.974539 -0.708670 0.186960 8 6 0 2.312971 -1.906411 -0.066519 9 6 0 0.949948 -1.902517 -0.326909 10 1 0 0.413639 -2.822213 -0.522192 11 1 0 2.854963 -2.844405 -0.058633 12 1 0 4.037198 -0.702628 0.394178 13 1 0 2.757395 1.423918 0.367365 14 6 0 0.260832 1.860667 -0.095052 15 8 0 -1.025834 1.896498 -0.516362 16 1 0 -1.292818 2.827354 -0.455766 17 8 0 0.843785 2.868984 0.225111 18 8 0 -1.738538 -0.582957 1.491967 19 1 0 -4.143294 -0.768407 0.574326 20 1 0 -3.581894 0.159238 -0.841698 21 1 0 -3.537036 -1.600127 -0.888205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1245791 0.7509544 0.5003758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.5281955862 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001213 0.000007 0.001621 Ang= -0.23 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) = -648.903518973 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0037 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 -0.000025062 -0.000357772 -0.000044853 2 6 0.000218325 0.001407414 -0.000231699 3 8 -0.000152057 0.000007901 -0.000049517 4 6 0.000039741 -0.000157097 0.000215128 5 6 -0.000400263 -0.000155720 -0.000088340 6 6 -0.000009324 -0.000032683 0.000012317 7 6 0.000012354 -0.000048255 -0.000073799 8 6 -0.000019483 0.000079407 0.000008542 9 6 -0.000003675 0.000080711 0.000096090 10 1 -0.000005734 0.000043715 0.000008434 11 1 -0.000015614 0.000022050 -0.000008393 12 1 -0.000001340 -0.000000395 -0.000034432 13 1 -0.000004328 -0.000039323 -0.000033600 14 6 0.001483514 0.000051895 -0.000300323 15 8 -0.000427806 -0.000481107 0.000037149 16 1 -0.000011470 0.000095173 0.000016544 17 8 -0.000611457 0.000108741 0.000205499 18 8 -0.000065647 -0.000480553 0.000177783 19 1 0.000006523 -0.000049653 -0.000020273 20 1 0.000021045 -0.000044327 0.000162383 21 1 -0.000028241 -0.000050121 -0.000054642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483514 RMS 0.000308439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577803 RMS 0.000192642 Search for a local minimum. Step number 6 out of a maximum of 103 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 3 2 4 5 6 DE= 8.96D-06 DEPred=-7.80D-06 R=-1.15D+00 Trust test=-1.15D+00 RLast= 3.02D-02 DXMaxT set to 9.99D-02 ITU= -1 1 1 -1 1 0 Eigenvalues --- 0.00479 0.00933 0.01283 0.01698 0.01992 Eigenvalues --- 0.02047 0.02113 0.02145 0.02156 0.02170 Eigenvalues --- 0.02181 0.02188 0.02262 0.02365 0.04700 Eigenvalues --- 0.06485 0.07355 0.07549 0.15536 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16054 Eigenvalues --- 0.16441 0.21999 0.22510 0.23831 0.24545 Eigenvalues --- 0.24950 0.24996 0.25002 0.25010 0.25356 Eigenvalues --- 0.31723 0.31990 0.34268 0.34364 0.34723 Eigenvalues --- 0.35251 0.35332 0.35414 0.35514 0.37572 Eigenvalues --- 0.41892 0.44250 0.46235 0.46287 0.46683 Eigenvalues --- 0.48306 0.48478 0.51716 0.52822 0.53790 Eigenvalues --- 0.91986 1.02662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.54864284D-05. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32912 0.38548 0.28539 Iteration 1 RMS(Cart)= 0.00339933 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83692 -0.00004 -0.00034 0.00028 -0.00006 2.83686 R2 2.05393 0.00001 -0.00014 0.00013 -0.00001 2.05392 R3 2.06339 -0.00009 -0.00017 0.00007 -0.00010 2.06330 R4 2.06139 0.00004 -0.00013 0.00012 -0.00001 2.06138 R5 2.59677 -0.00013 0.00045 -0.00071 -0.00025 2.59651 R6 2.26305 0.00017 -0.00017 0.00018 0.00001 2.26306 R7 2.62584 0.00004 -0.00039 0.00046 0.00007 2.62591 R8 2.64865 -0.00049 -0.00045 -0.00011 -0.00056 2.64809 R9 2.62248 -0.00012 -0.00009 -0.00014 -0.00023 2.62225 R10 2.64695 -0.00009 -0.00007 -0.00011 -0.00018 2.64676 R11 2.81620 -0.00030 -0.00102 0.00069 -0.00033 2.81587 R12 2.61630 -0.00004 -0.00008 -0.00005 -0.00014 2.61616 R13 2.04425 -0.00005 -0.00014 0.00005 -0.00009 2.04416 R14 2.62971 -0.00007 -0.00012 -0.00003 -0.00015 2.62956 R15 2.04599 -0.00003 -0.00011 0.00003 -0.00008 2.04590 R16 2.62233 -0.00004 -0.00010 -0.00003 -0.00013 2.62221 R17 2.04724 -0.00003 -0.00008 -0.00000 -0.00008 2.04716 R18 2.04545 -0.00004 -0.00011 0.00003 -0.00009 2.04537 R19 2.55937 -0.00003 0.00002 -0.00010 -0.00007 2.55930 R20 2.28262 0.00030 0.00026 -0.00024 0.00002 2.28263 R21 1.83357 0.00009 -0.00017 0.00023 0.00006 1.83363 A1 1.91050 0.00005 0.00009 0.00005 0.00014 1.91064 A2 1.90326 -0.00022 -0.00078 0.00056 -0.00021 1.90305 A3 1.92817 0.00009 0.00027 -0.00037 -0.00010 1.92806 A4 1.91781 0.00009 0.00005 0.00014 0.00020 1.91801 A5 1.92706 -0.00006 0.00011 -0.00021 -0.00011 1.92695 A6 1.87668 0.00005 0.00025 -0.00017 0.00008 1.87676 A7 1.92065 0.00009 -0.00001 0.00027 0.00027 1.92091 A8 2.20935 0.00006 0.00033 -0.00028 0.00005 2.20940 A9 2.15316 -0.00014 -0.00031 0.00001 -0.00029 2.15287 A10 2.06519 -0.00010 0.00012 -0.00037 -0.00026 2.06494 A11 2.14278 -0.00057 -0.00074 -0.00011 -0.00085 2.14194 A12 2.03187 0.00050 0.00082 -0.00007 0.00075 2.03262 A13 2.10710 0.00006 -0.00007 0.00016 0.00009 2.10719 A14 2.05841 0.00013 0.00022 -0.00004 0.00018 2.05860 A15 2.20487 -0.00058 -0.00140 0.00059 -0.00081 2.20406 A16 2.01990 0.00045 0.00118 -0.00055 0.00063 2.02053 A17 2.12097 -0.00011 -0.00016 -0.00003 -0.00019 2.12078 A18 2.05120 0.00004 -0.00005 0.00015 0.00010 2.05130 A19 2.11102 0.00006 0.00021 -0.00012 0.00009 2.11111 A20 2.08728 -0.00001 -0.00000 0.00002 0.00002 2.08729 A21 2.09425 0.00001 -0.00000 -0.00000 -0.00000 2.09425 A22 2.10166 0.00000 0.00000 -0.00002 -0.00001 2.10164 A23 2.09292 -0.00000 0.00001 0.00003 0.00005 2.09297 A24 2.10140 0.00000 0.00001 -0.00004 -0.00003 2.10137 A25 2.08886 0.00000 -0.00003 0.00001 -0.00002 2.08884 A26 2.09964 -0.00007 -0.00000 -0.00014 -0.00014 2.09949 A27 2.06807 0.00002 -0.00010 0.00014 0.00004 2.06811 A28 2.11548 0.00005 0.00011 0.00000 0.00011 2.11558 A29 2.01031 -0.00040 -0.00074 0.00026 -0.00048 2.00983 A30 2.15621 0.00023 0.00055 -0.00014 0.00041 2.15661 A31 2.11631 0.00018 0.00032 -0.00001 0.00031 2.11662 A32 1.84145 -0.00007 -0.00039 0.00035 -0.00004 1.84141 D1 3.03149 -0.00022 -0.00765 0.00496 -0.00270 3.02879 D2 -0.11687 0.00025 -0.00001 0.00558 0.00557 -0.11129 D3 -1.15311 -0.00022 -0.00801 0.00551 -0.00250 -1.15561 D4 1.98172 0.00026 -0.00036 0.00614 0.00577 1.98749 D5 0.90584 -0.00023 -0.00801 0.00543 -0.00259 0.90325 D6 -2.24252 0.00024 -0.00037 0.00605 0.00568 -2.23684 D7 3.09109 0.00032 0.00483 0.00012 0.00495 3.09603 D8 -0.04401 -0.00014 -0.00251 -0.00049 -0.00300 -0.04701 D9 -1.38800 0.00012 0.00874 -0.00761 0.00113 -1.38686 D10 1.81077 0.00012 0.00860 -0.00737 0.00124 1.81201 D11 -3.09271 0.00001 0.00011 0.00043 0.00055 -3.09216 D12 0.04722 0.00003 -0.00011 0.00108 0.00097 0.04819 D13 -0.01069 0.00002 0.00029 0.00017 0.00046 -0.01023 D14 3.12924 0.00004 0.00007 0.00082 0.00089 3.13013 D15 3.08939 -0.00004 -0.00015 -0.00030 -0.00046 3.08893 D16 -0.05342 -0.00002 0.00009 -0.00040 -0.00030 -0.05372 D17 0.00372 -0.00001 -0.00027 -0.00006 -0.00032 0.00339 D18 -3.13909 0.00000 -0.00003 -0.00015 -0.00017 -3.13926 D19 0.01055 -0.00001 -0.00030 0.00007 -0.00023 0.01033 D20 -3.13322 0.00000 0.00013 -0.00018 -0.00005 -3.13327 D21 -3.12955 -0.00003 -0.00009 -0.00051 -0.00061 -3.13016 D22 0.00986 -0.00002 0.00033 -0.00076 -0.00043 0.00943 D23 -0.13454 0.00041 0.00670 0.00031 0.00701 -0.12753 D24 3.03551 -0.00037 -0.00093 -0.00385 -0.00478 3.03073 D25 3.00542 0.00043 0.00648 0.00094 0.00743 3.01285 D26 -0.10771 -0.00035 -0.00115 -0.00322 -0.00436 -0.11207 D27 -0.00334 -0.00001 0.00027 -0.00042 -0.00015 -0.00349 D28 3.13767 0.00000 0.00043 -0.00043 0.00000 3.13767 D29 3.14051 -0.00002 -0.00016 -0.00016 -0.00033 3.14018 D30 -0.00167 -0.00001 -0.00000 -0.00018 -0.00018 -0.00185 D31 -0.00398 0.00001 -0.00023 0.00053 0.00030 -0.00368 D32 3.14133 0.00001 -0.00035 0.00059 0.00025 3.14157 D33 3.13820 0.00001 -0.00040 0.00055 0.00015 3.13834 D34 0.00032 -0.00000 -0.00051 0.00061 0.00010 0.00042 D35 0.00379 -0.00000 0.00023 -0.00030 -0.00006 0.00372 D36 -3.13656 -0.00002 -0.00001 -0.00021 -0.00022 -3.13678 D37 -3.14149 0.00000 0.00035 -0.00036 -0.00001 -3.14151 D38 0.00134 -0.00001 0.00010 -0.00027 -0.00017 0.00118 D39 3.13758 -0.00037 -0.00306 -0.00281 -0.00586 3.13171 D40 -0.03176 0.00039 0.00438 0.00124 0.00563 -0.02614 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.016813 0.001800 NO RMS Displacement 0.003400 0.001200 NO Predicted change in Energy=-1.247752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005405 -0.034920 0.003802 2 6 0 0.010018 -0.011111 1.504733 3 8 0 1.304744 0.038806 1.962019 4 6 0 1.516776 0.122847 3.332746 5 6 0 1.398629 1.323641 4.045350 6 6 0 1.693551 1.306236 5.414444 7 6 0 2.102054 0.147230 6.051961 8 6 0 2.220832 -1.032408 5.323516 9 6 0 1.925872 -1.041229 3.967645 10 1 0 2.006789 -1.947789 3.381892 11 1 0 2.539413 -1.946856 5.809157 12 1 0 2.327217 0.162584 7.110823 13 1 0 1.592499 2.235106 5.959526 14 6 0 0.985650 2.642591 3.488390 15 8 0 0.854897 2.683057 2.141001 16 1 0 0.577100 3.589524 1.934465 17 8 0 0.793044 3.623255 4.166818 18 8 0 -0.943577 -0.032857 2.228842 19 1 0 -1.022919 -0.189418 -0.345663 20 1 0 0.375795 0.916941 -0.371408 21 1 0 0.649475 -0.822215 -0.371986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501200 0.000000 3 O 2.357232 1.374016 0.000000 4 C 3.663849 2.372740 1.389572 0.000000 5 C 4.488999 3.188187 2.449466 1.401310 0.000000 6 C 5.827538 4.455954 3.698214 2.401068 1.400608 7 C 6.407401 5.007890 4.168342 2.781596 2.430069 8 C 5.852390 4.529221 3.645048 2.406964 2.803693 9 C 4.522670 3.285966 2.361103 1.387635 2.424177 10 H 4.372583 3.355822 2.540761 2.128394 3.392977 11 H 6.620706 5.354718 4.501969 3.385568 3.886973 12 H 7.482638 6.068593 5.250804 3.864228 3.406971 13 H 6.570918 5.234015 4.570185 3.371549 2.128949 14 C 4.504842 3.453821 3.035016 2.579811 1.490095 15 O 3.563024 2.894339 2.688208 2.900519 2.402124 16 H 4.147694 3.670262 3.624614 3.854352 3.203899 17 O 5.599148 4.572574 4.239251 3.670466 2.381116 18 O 2.414741 1.197560 2.265233 2.701146 3.259712 19 H 1.086890 2.126668 3.285651 4.480876 5.237770 20 H 1.091849 2.124848 2.660630 3.956409 4.551850 21 H 1.090834 2.142165 2.572609 3.920509 4.967775 6 7 8 9 10 6 C 0.000000 7 C 1.384411 0.000000 8 C 2.399072 1.391505 0.000000 9 C 2.767272 2.405795 1.387611 0.000000 10 H 3.849424 3.395210 2.157230 1.082361 0.000000 11 H 3.384359 2.153006 1.083308 2.141906 2.485016 12 H 2.141768 1.082646 2.152624 3.389662 4.296658 13 H 1.081723 2.151142 3.387618 3.848779 4.930765 14 C 2.448807 3.747676 4.289403 3.832001 4.703791 15 O 3.648891 4.825082 5.079257 4.284147 4.930659 16 H 4.309307 5.579305 5.962363 5.234203 5.899228 17 O 2.781378 4.165335 5.005170 4.804204 5.755503 18 O 4.346916 4.891272 4.537576 3.503425 3.701506 19 H 6.541791 7.127999 6.585753 5.293919 5.115238 20 H 5.946774 6.695677 6.295735 5.006450 4.995405 21 H 6.253253 6.657094 5.912029 4.528748 4.147387 11 12 13 14 15 11 H 0.000000 12 H 2.487791 0.000000 13 H 4.290462 2.482063 0.000000 14 C 5.372445 4.590452 2.576980 0.000000 15 O 6.142398 5.763647 3.914824 1.354322 0.000000 16 H 7.036719 6.449923 4.366532 1.865014 0.970315 17 O 6.064093 4.795528 2.404140 1.207917 2.234218 18 O 5.349137 5.879628 5.049094 3.530780 3.258591 19 H 7.325340 8.182084 7.243903 5.172483 4.238019 20 H 7.147164 7.769226 6.580171 4.271748 3.108200 21 H 6.560733 7.731564 7.093980 5.198114 4.317897 16 17 18 19 20 16 H 0.000000 17 O 2.243027 0.000000 18 O 3.939640 4.487623 0.000000 19 H 4.694618 6.180346 2.580481 0.000000 20 H 3.535573 5.300351 3.066620 1.783562 0.000000 21 H 4.978795 6.354806 3.150430 1.788303 1.760558 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417584 -0.739786 -0.235426 2 6 0 -2.029901 -0.689845 0.335049 3 8 0 -1.101925 -0.791354 -0.673156 4 6 0 0.244630 -0.708340 -0.340275 5 6 0 0.891455 0.511043 -0.098632 6 6 0 2.265730 0.483152 0.170243 7 6 0 2.975779 -0.705184 0.187067 8 6 0 2.315283 -1.903952 -0.063906 9 6 0 0.952345 -1.901829 -0.324404 10 1 0 0.416837 -2.822300 -0.517974 11 1 0 2.858085 -2.841409 -0.054026 12 1 0 4.038398 -0.697803 0.394210 13 1 0 2.756647 1.427477 0.363570 14 6 0 0.258748 1.860141 -0.099164 15 8 0 -1.030717 1.891080 -0.512096 16 1 0 -1.301050 2.820837 -0.448984 17 8 0 0.838201 2.869651 0.223618 18 8 0 -1.736828 -0.580234 1.491009 19 1 0 -4.141337 -0.774194 0.574715 20 1 0 -3.584297 0.150588 -0.844996 21 1 0 -3.532025 -1.608743 -0.884838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1260877 0.7511812 0.5006188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.7250615059 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000391 -0.000046 -0.000671 Ang= 0.09 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) = -648.903532204 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0037 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 -0.000018109 0.000009496 -0.000021234 2 6 0.000165285 0.000230489 -0.000147243 3 8 -0.000023694 0.000040214 -0.000020203 4 6 0.000026465 -0.000079448 0.000021653 5 6 -0.000000193 0.000089971 -0.000037243 6 6 0.000006809 0.000022143 0.000012638 7 6 -0.000005973 -0.000033270 -0.000006200 8 6 0.000002991 0.000036600 0.000015920 9 6 -0.000014435 0.000005746 0.000011529 10 1 -0.000005719 0.000008186 -0.000000688 11 1 -0.000001511 -0.000002384 0.000002201 12 1 0.000000928 -0.000003617 -0.000002182 13 1 -0.000002093 -0.000002393 -0.000009973 14 6 -0.000029716 -0.000345450 -0.000116120 15 8 0.000030733 -0.000079798 -0.000018794 16 1 -0.000019070 0.000070132 0.000017811 17 8 0.000005770 0.000234220 0.000128736 18 8 -0.000130030 -0.000110124 0.000131664 19 1 0.000000998 -0.000018488 -0.000002916 20 1 0.000025775 -0.000025229 0.000042069 21 1 -0.000015210 -0.000046996 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345450 RMS 0.000079413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261840 RMS 0.000043956 Search for a local minimum. Step number 7 out of a maximum of 103 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 3 2 4 5 6 7 DE= -1.32D-05 DEPred=-1.25D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.6794D-01 5.7946D-02 Trust test= 1.06D+00 RLast= 1.93D-02 DXMaxT set to 9.99D-02 ITU= 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00362 0.00937 0.01368 0.01710 0.01987 Eigenvalues --- 0.02046 0.02113 0.02146 0.02155 0.02171 Eigenvalues --- 0.02180 0.02188 0.02261 0.02451 0.04814 Eigenvalues --- 0.06918 0.07375 0.07539 0.15725 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.16613 0.21999 0.22470 0.23913 0.24537 Eigenvalues --- 0.24776 0.24991 0.25003 0.25013 0.25250 Eigenvalues --- 0.31566 0.32148 0.34183 0.34329 0.34696 Eigenvalues --- 0.35242 0.35308 0.35383 0.35449 0.37938 Eigenvalues --- 0.41903 0.44246 0.45956 0.46246 0.46618 Eigenvalues --- 0.47684 0.48529 0.51599 0.52946 0.53647 Eigenvalues --- 0.93530 1.01677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.40133665D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44492 -0.55034 -0.94480 0.05021 Iteration 1 RMS(Cart)= 0.00302468 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83686 -0.00001 0.00015 -0.00015 0.00000 2.83686 R2 2.05392 0.00000 0.00008 -0.00008 0.00000 2.05393 R3 2.06330 -0.00003 -0.00004 -0.00007 -0.00011 2.06318 R4 2.06138 0.00002 0.00005 0.00009 0.00014 2.06151 R5 2.59651 -0.00003 -0.00086 0.00037 -0.00049 2.59602 R6 2.26306 0.00019 0.00012 0.00023 0.00034 2.26340 R7 2.62591 0.00001 0.00043 -0.00014 0.00029 2.62621 R8 2.64809 -0.00004 -0.00083 0.00074 -0.00009 2.64800 R9 2.62225 -0.00002 -0.00039 0.00026 -0.00013 2.62212 R10 2.64676 0.00000 -0.00030 0.00029 -0.00002 2.64675 R11 2.81587 -0.00011 0.00012 -0.00023 -0.00011 2.81576 R12 2.61616 0.00001 -0.00021 0.00024 0.00003 2.61619 R13 2.04416 -0.00001 -0.00008 0.00006 -0.00002 2.04414 R14 2.62956 -0.00002 -0.00019 0.00011 -0.00007 2.62949 R15 2.04590 -0.00000 -0.00008 0.00008 -0.00001 2.04590 R16 2.62221 0.00001 -0.00017 0.00019 0.00002 2.62222 R17 2.04716 0.00000 -0.00010 0.00011 0.00001 2.04716 R18 2.04537 -0.00001 -0.00009 0.00006 -0.00003 2.04534 R19 2.55930 -0.00000 -0.00018 0.00013 -0.00005 2.55925 R20 2.28263 0.00026 -0.00021 0.00044 0.00023 2.28287 R21 1.83363 0.00007 0.00022 -0.00002 0.00020 1.83383 A1 1.91064 0.00001 0.00018 -0.00011 0.00007 1.91071 A2 1.90305 -0.00004 0.00037 -0.00010 0.00028 1.90332 A3 1.92806 -0.00001 -0.00052 -0.00009 -0.00061 1.92746 A4 1.91801 0.00003 0.00029 0.00032 0.00061 1.91862 A5 1.92695 -0.00002 -0.00025 -0.00016 -0.00041 1.92653 A6 1.87676 0.00002 -0.00006 0.00014 0.00008 1.87685 A7 1.92091 0.00001 0.00053 -0.00038 0.00014 1.92106 A8 2.20940 0.00002 -0.00018 0.00010 -0.00008 2.20932 A9 2.15287 -0.00003 -0.00034 0.00028 -0.00007 2.15280 A10 2.06494 -0.00001 -0.00066 0.00041 -0.00025 2.06469 A11 2.14194 -0.00010 -0.00122 0.00065 -0.00057 2.14136 A12 2.03262 0.00009 0.00096 -0.00052 0.00044 2.03307 A13 2.10719 0.00000 0.00025 -0.00014 0.00011 2.10730 A14 2.05860 0.00002 0.00021 -0.00017 0.00004 2.05864 A15 2.20406 -0.00006 -0.00066 0.00073 0.00007 2.20413 A16 2.02053 0.00004 0.00045 -0.00057 -0.00011 2.02041 A17 2.12078 -0.00002 -0.00027 0.00015 -0.00012 2.12066 A18 2.05130 0.00000 0.00025 -0.00019 0.00006 2.05135 A19 2.11111 0.00002 0.00002 0.00004 0.00006 2.11117 A20 2.08729 -0.00000 0.00003 -0.00000 0.00003 2.08732 A21 2.09425 0.00001 -0.00000 0.00005 0.00004 2.09429 A22 2.10164 -0.00000 -0.00003 -0.00005 -0.00007 2.10157 A23 2.09297 0.00001 0.00008 -0.00000 0.00007 2.09304 A24 2.10137 -0.00000 -0.00007 0.00002 -0.00005 2.10132 A25 2.08884 -0.00000 -0.00001 -0.00002 -0.00002 2.08882 A26 2.09949 -0.00001 -0.00029 0.00016 -0.00013 2.09936 A27 2.06811 -0.00000 0.00016 -0.00009 0.00007 2.06818 A28 2.11558 0.00001 0.00013 -0.00007 0.00006 2.11564 A29 2.00983 0.00001 -0.00064 0.00097 0.00032 2.01015 A30 2.15661 0.00001 0.00030 -0.00043 -0.00014 2.15647 A31 2.11662 -0.00002 0.00038 -0.00054 -0.00018 2.11644 A32 1.84141 -0.00006 0.00025 -0.00066 -0.00042 1.84099 D1 3.02879 -0.00004 0.00341 0.00291 0.00632 3.03511 D2 -0.11129 0.00004 0.00769 0.00075 0.00844 -0.10285 D3 -1.15561 -0.00001 0.00410 0.00318 0.00727 -1.14834 D4 1.98749 0.00007 0.00838 0.00102 0.00939 1.99688 D5 0.90325 -0.00002 0.00395 0.00324 0.00719 0.91043 D6 -2.23684 0.00006 0.00823 0.00108 0.00931 -2.22753 D7 3.09603 0.00005 0.00259 -0.00018 0.00241 3.09844 D8 -0.04701 -0.00002 -0.00153 0.00190 0.00037 -0.04664 D9 -1.38686 0.00001 -0.00458 0.00111 -0.00347 -1.39033 D10 1.81201 0.00001 -0.00431 0.00120 -0.00311 1.80890 D11 -3.09216 0.00001 0.00131 -0.00010 0.00121 -3.09095 D12 0.04819 0.00001 0.00226 -0.00006 0.00220 0.05039 D13 -0.01023 0.00001 0.00104 -0.00020 0.00085 -0.00938 D14 3.13013 0.00001 0.00200 -0.00016 0.00184 3.13196 D15 3.08893 -0.00001 -0.00093 0.00002 -0.00091 3.08802 D16 -0.05372 -0.00001 -0.00076 0.00007 -0.00069 -0.05441 D17 0.00339 -0.00001 -0.00061 0.00007 -0.00054 0.00285 D18 -3.13926 -0.00000 -0.00044 0.00013 -0.00032 -3.13958 D19 0.01033 -0.00001 -0.00058 -0.00002 -0.00061 0.00972 D20 -3.13327 -0.00000 -0.00032 0.00021 -0.00011 -3.13338 D21 -3.13016 -0.00001 -0.00144 -0.00006 -0.00149 -3.13165 D22 0.00943 -0.00001 -0.00117 0.00018 -0.00099 0.00844 D23 -0.12753 -0.00000 0.00025 0.00252 0.00277 -0.12476 D24 3.03073 0.00004 0.00057 0.00231 0.00288 3.03361 D25 3.01285 0.00000 0.00118 0.00256 0.00374 3.01658 D26 -0.11207 0.00004 0.00150 0.00235 0.00385 -0.10822 D27 -0.00349 0.00000 -0.00032 0.00037 0.00006 -0.00343 D28 3.13767 0.00000 -0.00015 0.00024 0.00009 3.13776 D29 3.14018 -0.00000 -0.00059 0.00012 -0.00047 3.13971 D30 -0.00185 -0.00000 -0.00043 -0.00000 -0.00043 -0.00228 D31 -0.00368 0.00000 0.00077 -0.00050 0.00028 -0.00341 D32 3.14157 0.00000 0.00070 -0.00038 0.00032 -3.14130 D33 3.13834 0.00000 0.00061 -0.00037 0.00024 3.13858 D34 0.00042 0.00000 0.00053 -0.00025 0.00028 0.00070 D35 0.00372 0.00000 -0.00032 0.00028 -0.00003 0.00369 D36 -3.13678 -0.00000 -0.00049 0.00023 -0.00026 -3.13704 D37 -3.14151 0.00000 -0.00024 0.00017 -0.00007 -3.14158 D38 0.00118 -0.00000 -0.00041 0.00011 -0.00030 0.00087 D39 3.13171 0.00002 -0.00077 0.00056 -0.00021 3.13151 D40 -0.02614 -0.00002 -0.00108 0.00077 -0.00031 -0.02645 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.012474 0.001800 NO RMS Displacement 0.003026 0.001200 NO Predicted change in Energy=-5.298065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004258 -0.036081 0.003233 2 6 0 0.011084 -0.010971 1.504146 3 8 0 1.305409 0.041305 1.961526 4 6 0 1.516816 0.123897 3.332594 5 6 0 1.399389 1.324519 4.045512 6 6 0 1.694823 1.306734 5.414481 7 6 0 2.102463 0.147201 6.051624 8 6 0 2.219860 -1.032390 5.322952 9 6 0 1.924738 -1.040723 3.967103 10 1 0 2.004828 -1.947197 3.381129 11 1 0 2.537476 -1.947265 5.808428 12 1 0 2.328008 0.162075 7.110408 13 1 0 1.594424 2.235517 5.959813 14 6 0 0.985569 2.643492 3.489388 15 8 0 0.849757 2.683763 2.142521 16 1 0 0.571826 3.590579 1.937208 17 8 0 0.796493 3.624738 4.168188 18 8 0 -0.942625 -0.035603 2.228313 19 1 0 -1.022434 -0.186019 -0.346298 20 1 0 0.382396 0.913080 -0.373062 21 1 0 0.646410 -0.827635 -0.371134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501202 0.000000 3 O 2.357144 1.373756 0.000000 4 C 3.663865 2.372476 1.389728 0.000000 5 C 4.490154 3.188960 2.449177 1.401262 0.000000 6 C 5.828519 4.456685 3.698088 2.401050 1.400598 7 C 6.407410 5.007837 4.168382 2.781483 2.429996 8 C 5.851388 4.528273 3.645302 2.406822 2.803577 9 C 4.521349 3.284603 2.361502 1.387567 2.424152 10 H 4.370238 3.353662 2.541378 2.128366 3.392947 11 H 6.619163 5.353385 4.502339 3.385441 3.886861 12 H 7.482691 6.068629 5.250836 3.864112 3.406934 13 H 6.572427 5.235136 4.569945 3.371534 2.128968 14 C 4.507011 3.454993 3.034475 2.579761 1.490037 15 O 3.564189 2.893524 2.687557 2.900716 2.402293 16 H 4.150276 3.670577 3.624373 3.854606 3.203877 17 O 5.602647 4.575190 4.239027 3.670554 2.381079 18 O 2.414853 1.197742 2.265115 2.700691 3.261469 19 H 1.086892 2.126722 3.285815 4.480858 5.237838 20 H 1.091790 2.125007 2.657489 3.954948 4.552730 21 H 1.090906 2.141788 2.575003 3.921814 4.970463 6 7 8 9 10 6 C 0.000000 7 C 1.384428 0.000000 8 C 2.399071 1.391466 0.000000 9 C 2.767367 2.405821 1.387621 0.000000 10 H 3.849505 3.395228 2.157263 1.082347 0.000000 11 H 3.384342 2.152944 1.083311 2.141901 2.485054 12 H 2.141807 1.082643 2.152544 3.389648 4.296626 13 H 1.081714 2.151185 3.387621 3.848864 4.930836 14 C 2.448663 3.747530 4.289236 3.831931 4.703726 15 O 3.649119 4.825402 5.079578 4.284446 4.930936 16 H 4.309118 5.579258 5.962475 5.234482 5.899607 17 O 2.780896 4.164871 5.004827 4.804154 5.755519 18 O 4.348525 4.891185 4.535602 3.500776 3.697385 19 H 6.542047 7.128073 6.585530 5.293559 5.114663 20 H 5.947528 6.694908 6.293306 5.003319 4.990734 21 H 6.255241 6.657493 5.911031 4.527674 4.144659 11 12 13 14 15 11 H 0.000000 12 H 2.487638 0.000000 13 H 4.290446 2.482171 0.000000 14 C 5.372282 4.590355 2.576850 0.000000 15 O 6.142775 5.764030 3.914994 1.354296 0.000000 16 H 7.036891 6.449869 4.366149 1.864783 0.970419 17 O 6.063713 4.795021 2.403445 1.208041 2.234189 18 O 5.346286 5.879709 5.051604 3.533524 3.258058 19 H 7.324998 8.182243 7.244227 5.172107 4.234969 20 H 7.144002 7.768638 6.582034 4.275122 3.111575 21 H 6.558711 7.731803 7.096656 5.202632 4.323161 16 17 18 19 20 16 H 0.000000 17 O 2.242525 0.000000 18 O 3.940495 4.492855 0.000000 19 H 4.692415 6.181501 2.580236 0.000000 20 H 3.541501 5.305424 3.069663 1.783895 0.000000 21 H 4.985440 6.360157 3.147932 1.788107 1.760623 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.418761 -0.736894 -0.236613 2 6 0 -2.031035 -0.687530 0.333814 3 8 0 -1.103160 -0.787721 -0.674260 4 6 0 0.243517 -0.707855 -0.340454 5 6 0 0.892484 0.510401 -0.099148 6 6 0 2.266786 0.480246 0.169291 7 6 0 2.974592 -0.709438 0.186683 8 6 0 2.311799 -1.907099 -0.063300 9 6 0 0.948845 -1.902667 -0.323737 10 1 0 0.411623 -2.822232 -0.516785 11 1 0 2.852840 -2.845569 -0.052662 12 1 0 4.037277 -0.703989 0.393533 13 1 0 2.759409 1.423744 0.362268 14 6 0 0.261972 1.860462 -0.098426 15 8 0 -1.028942 1.893571 -0.506546 16 1 0 -1.296983 2.824055 -0.442761 17 8 0 0.844468 2.869322 0.221359 18 8 0 -1.737936 -0.581300 1.490272 19 1 0 -4.142752 -0.765862 0.573530 20 1 0 -3.583257 0.150404 -0.851145 21 1 0 -3.534789 -1.609295 -0.881230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1259172 0.7512365 0.5004732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.7109707705 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 -0.000018 0.000676 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -648.903533495 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0037 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 -0.000001894 0.000066360 0.000001568 2 6 -0.000134669 -0.000026849 -0.000022447 3 8 0.000061316 0.000027944 0.000087746 4 6 0.000008151 0.000000965 -0.000078494 5 6 -0.000052479 0.000094512 0.000010148 6 6 -0.000008202 -0.000022692 0.000033502 7 6 0.000008355 0.000000270 -0.000000804 8 6 -0.000005760 -0.000005481 0.000011293 9 6 0.000014568 0.000005840 -0.000004963 10 1 0.000002161 -0.000000846 -0.000001955 11 1 0.000002325 -0.000001778 -0.000001268 12 1 -0.000003579 0.000000923 0.000001469 13 1 0.000003108 -0.000000359 -0.000010697 14 6 0.000056813 -0.000173600 -0.000068223 15 8 -0.000009563 0.000020244 0.000000122 16 1 0.000005070 -0.000021589 0.000003235 17 8 -0.000007308 0.000108689 0.000051480 18 8 0.000047382 -0.000027015 -0.000016004 19 1 0.000008958 -0.000001711 0.000005546 20 1 0.000020847 -0.000020372 -0.000005795 21 1 -0.000015600 -0.000023456 0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173600 RMS 0.000042726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118661 RMS 0.000022725 Search for a local minimum. Step number 8 out of a maximum of 103 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 3 2 4 5 6 7 8 DE= -1.29D-06 DEPred=-5.30D-07 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.6794D-01 6.5885D-02 Trust test= 2.44D+00 RLast= 2.20D-02 DXMaxT set to 9.99D-02 ITU= 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00891 0.01408 0.01714 0.01998 Eigenvalues --- 0.02046 0.02113 0.02148 0.02159 0.02171 Eigenvalues --- 0.02181 0.02188 0.02266 0.02743 0.05301 Eigenvalues --- 0.06950 0.07376 0.07521 0.15574 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16018 0.16069 Eigenvalues --- 0.16781 0.22000 0.22550 0.23883 0.24452 Eigenvalues --- 0.24918 0.25001 0.25005 0.25274 0.25662 Eigenvalues --- 0.31741 0.32039 0.34224 0.34367 0.34805 Eigenvalues --- 0.35252 0.35331 0.35414 0.35509 0.37733 Eigenvalues --- 0.41901 0.44309 0.46278 0.46562 0.47233 Eigenvalues --- 0.48387 0.49173 0.52196 0.53628 0.54863 Eigenvalues --- 0.91015 1.04564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.63598292D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83704 -0.10638 -0.24900 -0.48059 -0.00107 Iteration 1 RMS(Cart)= 0.00320610 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83686 -0.00001 0.00010 -0.00005 0.00005 2.83691 R2 2.05393 -0.00001 0.00005 -0.00007 -0.00001 2.05392 R3 2.06318 -0.00001 -0.00010 -0.00000 -0.00011 2.06308 R4 2.06151 0.00001 0.00015 0.00000 0.00015 2.06167 R5 2.59602 0.00008 -0.00087 0.00043 -0.00044 2.59558 R6 2.26340 -0.00005 0.00036 -0.00011 0.00025 2.26366 R7 2.62621 -0.00005 0.00049 -0.00023 0.00026 2.62647 R8 2.64800 0.00001 -0.00046 0.00032 -0.00014 2.64786 R9 2.62212 0.00000 -0.00029 0.00016 -0.00014 2.62199 R10 2.64675 0.00002 -0.00016 0.00017 0.00001 2.64675 R11 2.81576 -0.00007 0.00004 -0.00014 -0.00011 2.81566 R12 2.61619 0.00001 -0.00007 0.00010 0.00002 2.61621 R13 2.04414 -0.00001 -0.00004 0.00002 -0.00003 2.04412 R14 2.62949 0.00001 -0.00015 0.00010 -0.00004 2.62945 R15 2.04590 0.00000 -0.00004 0.00004 -0.00000 2.04590 R16 2.62222 0.00001 -0.00006 0.00009 0.00003 2.62225 R17 2.04716 0.00000 -0.00004 0.00004 0.00000 2.04717 R18 2.04534 0.00000 -0.00006 0.00004 -0.00001 2.04533 R19 2.55925 -0.00000 -0.00013 0.00005 -0.00008 2.55917 R20 2.28287 0.00012 0.00007 0.00013 0.00020 2.28307 R21 1.83383 -0.00002 0.00029 -0.00016 0.00013 1.83395 A1 1.91071 -0.00000 0.00014 -0.00013 0.00002 1.91073 A2 1.90332 0.00002 0.00046 0.00012 0.00058 1.90391 A3 1.92746 -0.00002 -0.00078 0.00006 -0.00072 1.92674 A4 1.91862 0.00001 0.00065 0.00002 0.00066 1.91928 A5 1.92653 -0.00001 -0.00048 -0.00004 -0.00053 1.92601 A6 1.87685 -0.00000 0.00002 -0.00002 0.00000 1.87685 A7 1.92106 -0.00001 0.00038 -0.00023 0.00015 1.92120 A8 2.20932 0.00002 -0.00018 0.00011 -0.00007 2.20925 A9 2.15280 -0.00001 -0.00021 0.00013 -0.00008 2.15272 A10 2.06469 0.00002 -0.00054 0.00029 -0.00026 2.06443 A11 2.14136 -0.00001 -0.00103 0.00037 -0.00066 2.14070 A12 2.03307 0.00001 0.00079 -0.00030 0.00048 2.03355 A13 2.10730 0.00000 0.00022 -0.00007 0.00015 2.10745 A14 2.05864 -0.00000 0.00013 -0.00010 0.00002 2.05866 A15 2.20413 -0.00006 -0.00017 0.00001 -0.00016 2.20397 A16 2.02041 0.00007 0.00005 0.00009 0.00014 2.02055 A17 2.12066 -0.00000 -0.00022 0.00010 -0.00012 2.12055 A18 2.05135 -0.00001 0.00017 -0.00012 0.00005 2.05140 A19 2.11117 0.00001 0.00005 0.00002 0.00007 2.11124 A20 2.08732 0.00000 0.00004 -0.00000 0.00004 2.08736 A21 2.09429 -0.00000 0.00004 -0.00001 0.00002 2.09432 A22 2.10157 0.00000 -0.00007 0.00001 -0.00006 2.10151 A23 2.09304 -0.00000 0.00010 -0.00005 0.00005 2.09310 A24 2.10132 0.00000 -0.00008 0.00005 -0.00003 2.10129 A25 2.08882 -0.00000 -0.00002 -0.00000 -0.00002 2.08880 A26 2.09936 0.00000 -0.00025 0.00011 -0.00014 2.09922 A27 2.06818 -0.00000 0.00014 -0.00005 0.00010 2.06828 A28 2.11564 -0.00000 0.00011 -0.00006 0.00005 2.11569 A29 2.01015 -0.00001 0.00000 0.00014 0.00014 2.01028 A30 2.15647 0.00002 -0.00000 -0.00002 -0.00004 2.15643 A31 2.11644 -0.00001 0.00002 -0.00011 -0.00010 2.11635 A32 1.84099 0.00000 -0.00020 0.00000 -0.00019 1.84080 D1 3.03511 0.00001 0.00744 0.00146 0.00891 3.04402 D2 -0.10285 -0.00000 0.01097 -0.00069 0.01028 -0.09257 D3 -1.14834 0.00003 0.00861 0.00148 0.01009 -1.13825 D4 1.99688 0.00002 0.01213 -0.00067 0.01146 2.00834 D5 0.91043 0.00003 0.00846 0.00156 0.01002 0.92045 D6 -2.22753 0.00002 0.01198 -0.00059 0.01139 -2.21614 D7 3.09844 -0.00002 0.00305 -0.00195 0.00110 3.09954 D8 -0.04664 -0.00001 -0.00034 0.00012 -0.00022 -0.04686 D9 -1.39033 -0.00001 -0.00578 0.00038 -0.00539 -1.39572 D10 1.80890 -0.00001 -0.00533 0.00037 -0.00496 1.80393 D11 -3.09095 -0.00001 0.00165 -0.00067 0.00098 -3.08998 D12 0.05039 -0.00002 0.00296 -0.00167 0.00129 0.05168 D13 -0.00938 -0.00001 0.00120 -0.00066 0.00054 -0.00884 D14 3.13196 -0.00002 0.00252 -0.00166 0.00086 3.13282 D15 3.08802 0.00001 -0.00121 0.00058 -0.00063 3.08738 D16 -0.05441 0.00000 -0.00096 0.00040 -0.00057 -0.05498 D17 0.00285 0.00001 -0.00073 0.00055 -0.00018 0.00267 D18 -3.13958 0.00000 -0.00048 0.00037 -0.00012 -3.13969 D19 0.00972 0.00000 -0.00077 0.00030 -0.00047 0.00925 D20 -3.13338 -0.00000 -0.00025 -0.00006 -0.00032 -3.13370 D21 -3.13165 0.00001 -0.00195 0.00120 -0.00075 -3.13240 D22 0.00844 0.00001 -0.00143 0.00083 -0.00060 0.00784 D23 -0.12476 0.00001 0.00218 0.00146 0.00364 -0.12113 D24 3.03361 0.00002 0.00253 0.00081 0.00334 3.03695 D25 3.01658 0.00000 0.00347 0.00047 0.00395 3.02053 D26 -0.10822 0.00001 0.00383 -0.00018 0.00365 -0.10457 D27 -0.00343 0.00000 -0.00013 0.00017 0.00003 -0.00340 D28 3.13776 -0.00000 -0.00003 0.00003 -0.00001 3.13775 D29 3.13971 0.00001 -0.00067 0.00055 -0.00012 3.13959 D30 -0.00228 0.00001 -0.00057 0.00041 -0.00016 -0.00244 D31 -0.00341 -0.00000 0.00063 -0.00029 0.00034 -0.00307 D32 -3.14130 -0.00000 0.00064 -0.00039 0.00025 -3.14105 D33 3.13858 0.00000 0.00053 -0.00015 0.00038 3.13897 D34 0.00070 -0.00000 0.00054 -0.00025 0.00029 0.00099 D35 0.00369 -0.00000 -0.00020 -0.00006 -0.00027 0.00342 D36 -3.13704 -0.00000 -0.00046 0.00013 -0.00033 -3.13738 D37 -3.14158 -0.00000 -0.00021 0.00003 -0.00017 3.14143 D38 0.00087 0.00000 -0.00046 0.00022 -0.00024 0.00063 D39 3.13151 -0.00000 -0.00054 -0.00006 -0.00060 3.13091 D40 -0.02645 -0.00000 -0.00089 0.00058 -0.00031 -0.02676 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014039 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-7.445215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003450 -0.036632 0.002867 2 6 0 0.012054 -0.012698 1.503823 3 8 0 1.305955 0.044322 1.961138 4 6 0 1.516773 0.125276 3.332535 5 6 0 1.399947 1.325644 4.045835 6 6 0 1.695656 1.307327 5.414741 7 6 0 2.102469 0.147233 6.051420 8 6 0 2.218744 -1.032219 5.322387 9 6 0 1.923745 -1.039890 3.966494 10 1 0 2.003273 -1.946185 3.380180 11 1 0 2.535485 -1.947536 5.807605 12 1 0 2.328291 0.161555 7.110152 13 1 0 1.596016 2.236008 5.960358 14 6 0 0.986127 2.644725 3.490115 15 8 0 0.845398 2.684227 2.143774 16 1 0 0.567555 3.591275 1.939050 17 8 0 0.800753 3.626827 4.168887 18 8 0 -0.941526 -0.043032 2.228165 19 1 0 -1.022352 -0.181278 -0.346759 20 1 0 0.388898 0.910165 -0.373326 21 1 0 0.642642 -0.832097 -0.371369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501228 0.000000 3 O 2.357100 1.373524 0.000000 4 C 3.663876 2.372215 1.389866 0.000000 5 C 4.491204 3.190490 2.448792 1.401188 0.000000 6 C 5.829372 4.457831 3.697894 2.401005 1.400601 7 C 6.407316 5.007599 4.168385 2.781340 2.429930 8 C 5.850353 4.526625 3.645562 2.406671 2.803486 9 C 4.520060 3.282443 2.361913 1.387495 2.424131 10 H 4.368017 3.350230 2.542057 2.128357 3.392928 11 H 6.617608 5.351060 4.502728 3.385306 3.886771 12 H 7.482633 6.068462 5.250834 3.863970 3.406899 13 H 6.573804 5.237014 4.569615 3.371486 2.128992 14 C 4.508862 3.457755 3.033505 2.579542 1.489982 15 O 3.564702 2.894374 2.685994 2.900367 2.402313 16 H 4.151694 3.672414 3.623064 3.854343 3.203826 17 O 5.605658 4.579383 4.238363 3.670562 2.381096 18 O 2.414950 1.197876 2.264973 2.700221 3.264919 19 H 1.086887 2.126751 3.286076 4.480886 5.237674 20 H 1.091734 2.125413 2.653376 3.952413 4.552343 21 H 1.090986 2.141355 2.578504 3.924229 4.974037 6 7 8 9 10 6 C 0.000000 7 C 1.384440 0.000000 8 C 2.399089 1.391444 0.000000 9 C 2.767467 2.405851 1.387635 0.000000 10 H 3.849599 3.395256 2.157297 1.082340 0.000000 11 H 3.384345 2.152907 1.083313 2.141901 2.485085 12 H 2.141830 1.082642 2.152487 3.389648 4.296615 13 H 1.081700 2.151224 3.387640 3.848949 4.930914 14 C 2.448724 3.747528 4.289112 3.831769 4.703522 15 O 3.649386 4.825584 5.079530 4.284179 4.930526 16 H 4.309229 5.579334 5.962390 5.234259 5.899288 17 O 2.780842 4.164849 5.004795 4.804199 5.755569 18 O 4.351145 4.890745 4.532108 3.496468 3.690660 19 H 6.542049 7.128052 6.585440 5.293473 5.114624 20 H 5.947023 6.692963 6.289860 4.999251 4.985354 21 H 6.258198 6.659009 5.911260 4.527853 4.143263 11 12 13 14 15 11 H 0.000000 12 H 2.487534 0.000000 13 H 4.290452 2.482257 0.000000 14 C 5.372163 4.590446 2.577036 0.000000 15 O 6.142742 5.764351 3.915437 1.354252 0.000000 16 H 7.036825 6.450074 4.366395 1.864662 0.970487 17 O 6.063681 4.795052 2.403371 1.208147 2.234182 18 O 5.341267 5.879401 5.055929 3.540113 3.261619 19 H 7.324894 8.182290 7.244229 5.171256 4.231119 20 H 7.139903 7.766860 6.582595 4.276863 3.113114 21 H 6.557956 7.733169 7.100208 5.207430 4.328000 16 17 18 19 20 16 H 0.000000 17 O 2.242279 0.000000 18 O 3.945770 4.502200 0.000000 19 H 4.688804 6.181944 2.579899 0.000000 20 H 3.545046 5.308632 3.073495 1.784259 0.000000 21 H 4.990981 6.365605 3.144803 1.787841 1.760644 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.420258 -0.731172 -0.237957 2 6 0 -2.032404 -0.685945 0.332570 3 8 0 -1.104736 -0.782287 -0.675753 4 6 0 0.242088 -0.706664 -0.340974 5 6 0 0.893829 0.509908 -0.099081 6 6 0 2.268095 0.476497 0.169173 7 6 0 2.972975 -0.714942 0.186323 8 6 0 2.307257 -1.910939 -0.063733 9 6 0 0.944353 -1.903197 -0.324426 10 1 0 0.404948 -2.821398 -0.517839 11 1 0 2.846002 -2.850730 -0.053042 12 1 0 4.035701 -0.712160 0.393010 13 1 0 2.762974 1.418761 0.362320 14 6 0 0.266140 1.861222 -0.097207 15 8 0 -1.026158 1.896836 -0.500566 16 1 0 -1.291931 2.827983 -0.435959 17 8 0 0.851897 2.869172 0.219878 18 8 0 -1.739141 -0.586799 1.489754 19 1 0 -4.144521 -0.754108 0.572129 20 1 0 -3.580886 0.153844 -0.856689 21 1 0 -3.539639 -1.606181 -0.878549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1254172 0.7512858 0.5002985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.6722080341 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000537 -0.000023 0.000860 Ang= -0.12 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) = -648.903534203 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0037 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 0.000016147 0.000084667 0.000019615 2 6 -0.000346913 -0.000154503 0.000050790 3 8 0.000147795 -0.000000225 0.000167322 4 6 0.000001166 0.000023964 -0.000189041 5 6 -0.000068996 0.000106002 0.000045299 6 6 -0.000008086 -0.000043987 0.000032808 7 6 0.000008603 0.000026861 0.000006601 8 6 -0.000003110 -0.000035012 -0.000002971 9 6 0.000023109 -0.000007261 0.000008508 10 1 0.000005458 -0.000005153 -0.000001075 11 1 0.000007401 0.000000105 -0.000002636 12 1 -0.000011168 0.000003022 0.000004047 13 1 0.000002835 0.000006320 -0.000006373 14 6 0.000078204 -0.000039319 0.000001023 15 8 -0.000052392 0.000099842 -0.000006858 16 1 0.000027914 -0.000075433 0.000002028 17 8 -0.000002008 0.000000555 -0.000009180 18 8 0.000160928 0.000033131 -0.000112098 19 1 0.000012747 0.000005037 0.000010263 20 1 0.000014092 -0.000021146 -0.000023665 21 1 -0.000013725 -0.000007466 0.000005592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346913 RMS 0.000072737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196848 RMS 0.000036692 Search for a local minimum. Step number 9 out of a maximum of 103 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 3 2 4 5 6 7 8 9 DE= -7.08D-07 DEPred=-7.45D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 2.77D-02 DXMaxT set to 9.99D-02 ITU= 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00075 0.00895 0.01465 0.01714 0.02032 Eigenvalues --- 0.02055 0.02113 0.02150 0.02165 0.02174 Eigenvalues --- 0.02183 0.02193 0.02279 0.02682 0.05046 Eigenvalues --- 0.06947 0.07258 0.07520 0.15655 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16032 0.16095 Eigenvalues --- 0.16705 0.22004 0.22626 0.23704 0.24466 Eigenvalues --- 0.24964 0.24993 0.25033 0.25153 0.25930 Eigenvalues --- 0.31590 0.31944 0.34231 0.34349 0.34760 Eigenvalues --- 0.35252 0.35329 0.35420 0.35504 0.38245 Eigenvalues --- 0.41901 0.44419 0.46304 0.46566 0.47579 Eigenvalues --- 0.48305 0.50266 0.53040 0.53669 0.59793 Eigenvalues --- 0.92627 1.07538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-9.99562363D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.55539 -2.00000 -0.35363 0.24037 0.50586 RFO-DIIS coefs: 0.05201 Iteration 1 RMS(Cart)= 0.00461905 RMS(Int)= 0.00001771 Iteration 2 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83691 -0.00001 -0.00007 0.00005 -0.00002 2.83689 R2 2.05392 -0.00002 -0.00009 0.00003 -0.00006 2.05386 R3 2.06308 -0.00000 -0.00012 -0.00005 -0.00017 2.06291 R4 2.06167 -0.00000 0.00012 0.00004 0.00016 2.06182 R5 2.59558 0.00017 0.00007 -0.00001 0.00006 2.59565 R6 2.26366 -0.00020 0.00014 -0.00020 -0.00006 2.26360 R7 2.62647 -0.00011 -0.00002 -0.00010 -0.00012 2.62635 R8 2.64786 0.00009 0.00016 -0.00002 0.00014 2.64800 R9 2.62199 0.00003 0.00003 -0.00006 -0.00003 2.62196 R10 2.64675 0.00003 0.00016 -0.00011 0.00006 2.64681 R11 2.81566 -0.00002 -0.00037 0.00015 -0.00022 2.81544 R12 2.61621 -0.00000 0.00012 -0.00016 -0.00005 2.61617 R13 2.04412 0.00000 -0.00002 0.00001 -0.00002 2.04410 R14 2.62945 0.00002 0.00004 -0.00004 -0.00000 2.62945 R15 2.04590 0.00000 0.00002 -0.00003 -0.00001 2.04589 R16 2.62225 0.00000 0.00010 -0.00011 -0.00001 2.62224 R17 2.04717 0.00000 0.00004 -0.00005 -0.00001 2.04716 R18 2.04533 0.00001 0.00001 -0.00002 -0.00000 2.04532 R19 2.55917 0.00001 -0.00001 -0.00006 -0.00007 2.55909 R20 2.28307 -0.00000 0.00036 -0.00019 0.00018 2.28324 R21 1.83395 -0.00008 -0.00004 -0.00004 -0.00008 1.83388 A1 1.91073 -0.00001 -0.00009 0.00001 -0.00007 1.91065 A2 1.90391 0.00005 0.00046 0.00053 0.00099 1.90489 A3 1.92674 -0.00001 -0.00054 -0.00036 -0.00090 1.92584 A4 1.91928 -0.00000 0.00062 0.00024 0.00086 1.92013 A5 1.92601 -0.00000 -0.00048 -0.00028 -0.00075 1.92525 A6 1.87685 -0.00001 0.00004 -0.00013 -0.00009 1.87676 A7 1.92120 -0.00004 -0.00011 0.00005 -0.00005 1.92115 A8 2.20925 0.00003 0.00008 0.00007 0.00015 2.20940 A9 2.15272 0.00001 0.00002 -0.00012 -0.00010 2.15262 A10 2.06443 0.00003 0.00007 -0.00024 -0.00017 2.06427 A11 2.14070 0.00007 -0.00029 -0.00002 -0.00031 2.14040 A12 2.03355 -0.00006 0.00022 0.00003 0.00025 2.03381 A13 2.10745 -0.00002 0.00005 -0.00001 0.00004 2.10750 A14 2.05866 -0.00002 -0.00005 -0.00004 -0.00010 2.05857 A15 2.20397 0.00001 -0.00021 0.00021 -0.00000 2.20397 A16 2.02055 0.00001 0.00026 -0.00017 0.00010 2.02065 A17 2.12055 0.00002 -0.00002 0.00005 0.00003 2.12058 A18 2.05140 -0.00002 -0.00008 -0.00001 -0.00009 2.05131 A19 2.11124 -0.00000 0.00011 -0.00005 0.00006 2.11129 A20 2.08736 0.00000 0.00003 0.00000 0.00003 2.08739 A21 2.09432 -0.00001 0.00002 -0.00005 -0.00003 2.09429 A22 2.10151 0.00000 -0.00005 0.00004 -0.00000 2.10151 A23 2.09310 -0.00001 0.00001 -0.00002 -0.00001 2.09309 A24 2.10129 0.00001 0.00001 0.00000 0.00002 2.10130 A25 2.08880 0.00000 -0.00003 0.00002 -0.00001 2.08879 A26 2.09922 0.00002 -0.00002 0.00001 -0.00000 2.09921 A27 2.06828 -0.00001 0.00002 0.00003 0.00005 2.06833 A28 2.11569 -0.00001 -0.00000 -0.00004 -0.00005 2.11564 A29 2.01028 0.00003 0.00024 0.00013 0.00038 2.01066 A30 2.15643 -0.00001 -0.00005 -0.00007 -0.00011 2.15632 A31 2.11635 -0.00002 -0.00020 -0.00006 -0.00026 2.11609 A32 1.84080 0.00002 -0.00032 0.00032 0.00001 1.84080 D1 3.04402 0.00003 0.00808 0.00518 0.01326 3.05728 D2 -0.09257 -0.00002 0.00794 0.00552 0.01346 -0.07911 D3 -1.13825 0.00004 0.00907 0.00580 0.01487 -1.12339 D4 2.00834 -0.00001 0.00893 0.00615 0.01507 2.02341 D5 0.92045 0.00005 0.00908 0.00574 0.01482 0.93528 D6 -2.21614 -0.00001 0.00894 0.00609 0.01503 -2.20111 D7 3.09954 -0.00004 -0.00010 0.00066 0.00056 3.10010 D8 -0.04686 0.00001 0.00003 0.00033 0.00036 -0.04650 D9 -1.39572 -0.00000 -0.00282 -0.00229 -0.00512 -1.40084 D10 1.80393 -0.00000 -0.00248 -0.00244 -0.00492 1.79901 D11 -3.08998 -0.00001 0.00035 -0.00011 0.00025 -3.08973 D12 0.05168 -0.00002 -0.00014 -0.00013 -0.00027 0.05141 D13 -0.00884 -0.00001 0.00001 0.00004 0.00005 -0.00879 D14 3.13282 -0.00002 -0.00048 0.00001 -0.00047 3.13235 D15 3.08738 0.00001 -0.00014 0.00014 0.00000 3.08739 D16 -0.05498 0.00001 -0.00017 0.00018 0.00001 -0.05497 D17 0.00267 0.00001 0.00021 0.00000 0.00021 0.00288 D18 -3.13969 0.00001 0.00017 0.00004 0.00021 -3.13948 D19 0.00925 0.00001 -0.00024 -0.00007 -0.00031 0.00894 D20 -3.13370 -0.00000 -0.00027 -0.00014 -0.00041 -3.13411 D21 -3.13240 0.00002 0.00020 -0.00004 0.00016 -3.13224 D22 0.00784 0.00001 0.00017 -0.00012 0.00005 0.00789 D23 -0.12113 0.00002 0.00481 0.00225 0.00706 -0.11407 D24 3.03695 0.00001 0.00428 0.00206 0.00633 3.04329 D25 3.02053 0.00001 0.00433 0.00222 0.00655 3.02708 D26 -0.10457 -0.00000 0.00380 0.00203 0.00583 -0.09875 D27 -0.00340 0.00000 0.00026 0.00004 0.00030 -0.00310 D28 3.13775 0.00000 0.00012 0.00013 0.00025 3.13801 D29 3.13959 0.00001 0.00028 0.00012 0.00041 3.14000 D30 -0.00244 0.00001 0.00015 0.00021 0.00036 -0.00208 D31 -0.00307 -0.00001 -0.00004 0.00000 -0.00003 -0.00310 D32 -3.14105 -0.00001 -0.00019 0.00001 -0.00017 -3.14122 D33 3.13897 -0.00000 0.00010 -0.00008 0.00001 3.13898 D34 0.00099 -0.00000 -0.00005 -0.00008 -0.00013 0.00086 D35 0.00342 -0.00000 -0.00019 -0.00003 -0.00022 0.00321 D36 -3.13738 0.00000 -0.00016 -0.00006 -0.00022 -3.13760 D37 3.14143 0.00000 -0.00004 -0.00003 -0.00008 3.14135 D38 0.00063 0.00000 -0.00001 -0.00007 -0.00008 0.00055 D39 3.13091 -0.00000 -0.00027 -0.00015 -0.00042 3.13049 D40 -0.02676 0.00001 0.00025 0.00004 0.00029 -0.02648 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.019675 0.001800 NO RMS Displacement 0.004620 0.001200 NO Predicted change in Energy=-3.145878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002651 -0.037538 0.002517 2 6 0 0.012840 -0.015204 1.503487 3 8 0 1.306553 0.047214 1.960729 4 6 0 1.516941 0.126915 3.332201 5 6 0 1.400127 1.326970 4.046174 6 6 0 1.695635 1.307739 5.415141 7 6 0 2.101846 0.147145 6.051241 8 6 0 2.218086 -1.031902 5.321550 9 6 0 1.923603 -1.038675 3.965544 10 1 0 2.003323 -1.944616 3.378715 11 1 0 2.534522 -1.947569 5.806300 12 1 0 2.327276 0.160776 7.110062 13 1 0 1.596387 2.236210 5.961171 14 6 0 0.987181 2.646432 3.491019 15 8 0 0.838856 2.685020 2.145506 16 1 0 0.562243 3.592562 1.941500 17 8 0 0.807908 3.629833 4.169715 18 8 0 -0.940403 -0.050886 2.227979 19 1 0 -1.022716 -0.172980 -0.347305 20 1 0 0.399309 0.905110 -0.373684 21 1 0 0.635585 -0.839541 -0.371489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501216 0.000000 3 O 2.357073 1.373558 0.000000 4 C 3.663741 2.372069 1.389802 0.000000 5 C 4.492307 3.192374 2.448594 1.401262 0.000000 6 C 5.830132 4.459038 3.697739 2.401024 1.400631 7 C 6.407033 5.007232 4.168305 2.781313 2.429957 8 C 5.849149 4.524864 3.645614 2.406651 2.803555 9 C 4.518663 3.280280 2.362031 1.387479 2.424212 10 H 4.365729 3.346809 2.542352 2.128373 3.393025 11 H 6.615841 5.348562 4.502830 3.385280 3.886837 12 H 7.482318 6.068053 5.250752 3.863939 3.406909 13 H 6.575135 5.239030 4.569381 3.371486 2.128955 14 C 4.511441 3.461781 3.033104 2.579503 1.489867 15 O 3.565510 2.895808 2.685313 2.900335 2.402470 16 H 4.154081 3.675551 3.622688 3.854376 3.203843 17 O 5.610004 4.585542 4.238328 3.670775 2.381000 18 O 2.415002 1.197846 2.264919 2.699900 3.268394 19 H 1.086855 2.126664 3.286488 4.480911 5.236667 20 H 1.091643 2.126054 2.647368 3.948198 4.551345 21 H 1.091070 2.140766 2.583752 3.927868 4.979361 6 7 8 9 10 6 C 0.000000 7 C 1.384416 0.000000 8 C 2.399090 1.391443 0.000000 9 C 2.767483 2.405841 1.387630 0.000000 10 H 3.849613 3.395227 2.157262 1.082337 0.000000 11 H 3.384342 2.152913 1.083310 2.141890 2.485025 12 H 2.141787 1.082638 2.152481 3.389635 4.296577 13 H 1.081691 2.151230 3.387651 3.848956 4.930921 14 C 2.448725 3.747486 4.289069 3.831720 4.703496 15 O 3.649861 4.826046 5.079866 4.284288 4.930549 16 H 4.309429 5.579539 5.962569 5.234350 5.899376 17 O 2.780515 4.164556 5.004707 4.804313 5.755795 18 O 4.353454 4.889973 4.528646 3.492477 3.684553 19 H 6.541235 7.127886 6.586082 5.294421 5.116525 20 H 5.945844 6.689753 6.284556 4.993062 4.977378 21 H 6.262556 6.661452 5.912023 4.528632 4.141971 11 12 13 14 15 11 H 0.000000 12 H 2.487542 0.000000 13 H 4.290465 2.482252 0.000000 14 C 5.372117 4.590405 2.577027 0.000000 15 O 6.143092 5.764895 3.915939 1.354213 0.000000 16 H 7.037018 6.450313 4.366566 1.864603 0.970447 17 O 6.063581 4.794630 2.402748 1.208240 2.234065 18 O 5.336375 5.878543 5.059924 3.547728 3.264621 19 H 7.325979 8.182064 7.242981 5.169284 4.224657 20 H 7.133660 7.763861 6.582948 4.279453 3.115702 21 H 6.557344 7.735377 7.105348 5.214843 4.335795 16 17 18 19 20 16 H 0.000000 17 O 2.242026 0.000000 18 O 3.951548 4.513826 0.000000 19 H 4.682951 6.181912 2.579490 0.000000 20 H 3.550919 5.313524 3.078539 1.784693 0.000000 21 H 4.999884 6.373973 3.140533 1.787415 1.760578 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.422087 -0.724298 -0.239502 2 6 0 -2.034253 -0.684264 0.331430 3 8 0 -1.106629 -0.776489 -0.677365 4 6 0 0.240177 -0.705373 -0.341797 5 6 0 0.895249 0.509220 -0.098532 6 6 0 2.269349 0.471601 0.170171 7 6 0 2.970748 -0.721868 0.186796 8 6 0 2.301757 -1.915754 -0.064602 9 6 0 0.939035 -1.903892 -0.326068 10 1 0 0.397193 -2.820391 -0.520722 11 1 0 2.837814 -2.857084 -0.054489 12 1 0 4.033357 -0.722295 0.394083 13 1 0 2.766856 1.412335 0.363984 14 6 0 0.271486 1.862224 -0.096232 15 8 0 -1.022914 1.901134 -0.492347 16 1 0 -1.285433 2.833173 -0.427898 17 8 0 0.861840 2.869117 0.216004 18 8 0 -1.740828 -0.592086 1.489117 19 1 0 -4.146794 -0.736996 0.570369 20 1 0 -3.577052 0.156282 -0.865799 21 1 0 -3.546461 -1.604017 -0.872796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1246942 0.7513377 0.5000515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.6107886832 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000554 -0.000022 0.001086 Ang= -0.14 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) = -648.903535089 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0037 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 0.000026013 0.000034980 0.000019961 2 6 -0.000309620 -0.000060493 0.000054929 3 8 0.000153666 -0.000013928 0.000118404 4 6 -0.000019670 0.000043240 -0.000147552 5 6 -0.000027889 -0.000000743 0.000021328 6 6 -0.000003770 -0.000018130 0.000009090 7 6 0.000005035 0.000024342 0.000016465 8 6 -0.000000335 -0.000036317 -0.000011549 9 6 0.000025076 -0.000009856 0.000028343 10 1 0.000003546 -0.000004774 -0.000004532 11 1 0.000005807 -0.000001457 0.000001149 12 1 -0.000007619 0.000002377 0.000006378 13 1 0.000002038 0.000006804 0.000001489 14 6 0.000012997 0.000112181 0.000040786 15 8 -0.000021485 0.000022337 -0.000010790 16 1 0.000017083 -0.000042315 0.000000534 17 8 0.000011659 -0.000062809 -0.000033546 18 8 0.000125203 0.000014179 -0.000096167 19 1 0.000000579 0.000004391 0.000002335 20 1 0.000005877 -0.000008900 -0.000017041 21 1 -0.000004190 -0.000005108 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309620 RMS 0.000059208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160045 RMS 0.000029654 Search for a local minimum. Step number 10 out of a maximum of 103 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 3 2 4 5 6 7 8 9 10 DE= -8.87D-07 DEPred=-3.15D-07 R= 2.82D+00 Trust test= 2.82D+00 RLast= 3.84D-02 DXMaxT set to 9.99D-02 ITU= 0 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00865 0.01394 0.01719 0.02032 Eigenvalues --- 0.02050 0.02114 0.02150 0.02161 0.02172 Eigenvalues --- 0.02182 0.02188 0.02271 0.02727 0.04821 Eigenvalues --- 0.06905 0.07210 0.07520 0.15693 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16019 0.16103 Eigenvalues --- 0.16600 0.22005 0.22566 0.23578 0.24592 Eigenvalues --- 0.24995 0.25003 0.25112 0.25220 0.26245 Eigenvalues --- 0.31594 0.31990 0.34240 0.34354 0.34799 Eigenvalues --- 0.35252 0.35330 0.35419 0.35539 0.38166 Eigenvalues --- 0.41930 0.44383 0.46210 0.46511 0.47024 Eigenvalues --- 0.48320 0.50688 0.53382 0.53580 0.57276 Eigenvalues --- 0.94046 1.05198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.45235844D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.87096 -1.21603 0.36172 0.00937 -0.02602 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00305049 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83689 -0.00001 -0.00004 -0.00000 -0.00004 2.83685 R2 2.05386 -0.00000 -0.00005 0.00003 -0.00002 2.05384 R3 2.06291 0.00000 -0.00012 0.00001 -0.00010 2.06280 R4 2.06182 0.00000 0.00009 0.00002 0.00011 2.06193 R5 2.59565 0.00016 0.00019 0.00023 0.00042 2.59607 R6 2.26360 -0.00016 -0.00013 -0.00006 -0.00019 2.26342 R7 2.62635 -0.00008 -0.00019 -0.00006 -0.00025 2.62610 R8 2.64800 0.00004 0.00015 -0.00004 0.00011 2.64811 R9 2.62196 0.00004 0.00001 0.00006 0.00008 2.62203 R10 2.64681 0.00002 0.00004 0.00001 0.00005 2.64686 R11 2.81544 0.00002 -0.00016 0.00012 -0.00004 2.81540 R12 2.61617 0.00000 -0.00005 0.00002 -0.00004 2.61613 R13 2.04410 0.00001 -0.00001 0.00001 0.00001 2.04411 R14 2.62945 0.00003 0.00001 0.00004 0.00004 2.62949 R15 2.04589 0.00000 -0.00001 0.00001 0.00000 2.04589 R16 2.62224 0.00000 -0.00002 0.00000 -0.00002 2.62222 R17 2.04716 0.00000 -0.00001 0.00001 0.00000 2.04716 R18 2.04532 0.00001 -0.00000 0.00001 0.00001 2.04533 R19 2.55909 0.00001 -0.00004 0.00001 -0.00003 2.55906 R20 2.28324 -0.00007 0.00009 -0.00007 0.00002 2.28326 R21 1.83388 -0.00004 -0.00011 0.00003 -0.00008 1.83380 A1 1.91065 -0.00001 -0.00006 0.00001 -0.00005 1.91060 A2 1.90489 0.00003 0.00066 0.00004 0.00070 1.90559 A3 1.92584 -0.00000 -0.00054 -0.00003 -0.00057 1.92527 A4 1.92013 -0.00001 0.00053 -0.00004 0.00049 1.92062 A5 1.92525 -0.00000 -0.00049 0.00000 -0.00048 1.92477 A6 1.87676 -0.00001 -0.00008 0.00001 -0.00007 1.87669 A7 1.92115 -0.00004 -0.00009 -0.00014 -0.00023 1.92092 A8 2.20940 0.00002 0.00016 0.00005 0.00020 2.20960 A9 2.15262 0.00002 -0.00007 0.00009 0.00003 2.15265 A10 2.06427 0.00002 -0.00007 0.00003 -0.00003 2.06423 A11 2.14040 0.00004 -0.00007 0.00006 -0.00001 2.14038 A12 2.03381 -0.00002 0.00008 0.00001 0.00010 2.03390 A13 2.10750 -0.00002 -0.00001 -0.00009 -0.00010 2.10740 A14 2.05857 -0.00000 -0.00009 0.00007 -0.00002 2.05855 A15 2.20397 0.00000 0.00003 -0.00004 -0.00000 2.20397 A16 2.02065 0.00000 0.00005 -0.00003 0.00002 2.02067 A17 2.12058 0.00001 0.00006 0.00000 0.00007 2.12064 A18 2.05131 -0.00001 -0.00009 0.00002 -0.00007 2.05124 A19 2.11129 -0.00001 0.00003 -0.00003 0.00000 2.11130 A20 2.08739 -0.00000 0.00002 -0.00003 -0.00002 2.08737 A21 2.09429 -0.00000 -0.00003 0.00001 -0.00002 2.09427 A22 2.10151 0.00000 0.00002 0.00002 0.00003 2.10154 A23 2.09309 -0.00001 -0.00002 -0.00001 -0.00003 2.09306 A24 2.10130 0.00000 0.00002 -0.00001 0.00002 2.10132 A25 2.08879 0.00000 0.00000 0.00001 0.00002 2.08880 A26 2.09921 0.00002 0.00004 0.00005 0.00010 2.09931 A27 2.06833 -0.00001 0.00001 -0.00006 -0.00005 2.06828 A28 2.11564 -0.00001 -0.00005 0.00001 -0.00005 2.11559 A29 2.01066 -0.00003 0.00028 -0.00027 0.00001 2.01067 A30 2.15632 0.00001 -0.00008 0.00007 -0.00001 2.15631 A31 2.11609 0.00003 -0.00019 0.00019 0.00000 2.11609 A32 1.84080 0.00001 0.00006 -0.00003 0.00003 1.84083 D1 3.05728 0.00001 0.00851 -0.00002 0.00849 3.06577 D2 -0.07911 -0.00001 0.00847 0.00028 0.00874 -0.07037 D3 -1.12339 0.00002 0.00952 -0.00003 0.00949 -1.11389 D4 2.02341 -0.00000 0.00948 0.00026 0.00974 2.03315 D5 0.93528 0.00002 0.00950 -0.00001 0.00949 0.94477 D6 -2.20111 -0.00000 0.00946 0.00028 0.00974 -2.19137 D7 3.10010 -0.00001 0.00028 -0.00009 0.00019 3.10029 D8 -0.04650 0.00001 0.00032 -0.00037 -0.00005 -0.04655 D9 -1.40084 0.00001 -0.00262 0.00063 -0.00200 -1.40284 D10 1.79901 0.00001 -0.00259 0.00084 -0.00175 1.79726 D11 -3.08973 -0.00001 -0.00009 0.00004 -0.00005 -3.08977 D12 0.05141 -0.00001 -0.00062 -0.00018 -0.00080 0.05062 D13 -0.00879 -0.00001 -0.00012 -0.00018 -0.00030 -0.00909 D14 3.13235 -0.00001 -0.00065 -0.00040 -0.00105 3.13130 D15 3.08739 0.00001 0.00020 0.00000 0.00020 3.08759 D16 -0.05497 0.00001 0.00018 -0.00005 0.00014 -0.05484 D17 0.00288 0.00001 0.00023 0.00021 0.00044 0.00332 D18 -3.13948 0.00000 0.00022 0.00016 0.00038 -3.13910 D19 0.00894 0.00000 -0.00012 0.00002 -0.00010 0.00884 D20 -3.13411 -0.00000 -0.00025 -0.00001 -0.00026 -3.13436 D21 -3.13224 0.00001 0.00036 0.00021 0.00057 -3.13168 D22 0.00789 0.00001 0.00023 0.00019 0.00041 0.00830 D23 -0.11407 0.00001 0.00512 -0.00023 0.00489 -0.10918 D24 3.04329 0.00001 0.00429 0.00018 0.00447 3.04776 D25 3.02708 0.00000 0.00460 -0.00045 0.00415 3.03123 D26 -0.09875 -0.00000 0.00377 -0.00003 0.00374 -0.09501 D27 -0.00310 0.00000 0.00025 0.00011 0.00036 -0.00274 D28 3.13801 0.00000 0.00023 0.00004 0.00027 3.13827 D29 3.14000 0.00001 0.00038 0.00014 0.00052 3.14052 D30 -0.00208 0.00001 0.00036 0.00007 0.00043 -0.00165 D31 -0.00310 -0.00000 -0.00014 -0.00009 -0.00022 -0.00332 D32 -3.14122 -0.00000 -0.00023 -0.00010 -0.00032 -3.14155 D33 3.13898 -0.00000 -0.00011 -0.00001 -0.00013 3.13885 D34 0.00086 -0.00000 -0.00020 -0.00003 -0.00023 0.00063 D35 0.00321 -0.00000 -0.00010 -0.00008 -0.00018 0.00303 D36 -3.13760 0.00000 -0.00009 -0.00002 -0.00011 -3.13771 D37 3.14135 0.00000 -0.00001 -0.00006 -0.00007 3.14128 D38 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D39 3.13049 0.00000 -0.00031 0.00018 -0.00013 3.13036 D40 -0.02648 0.00001 0.00050 -0.00022 0.00028 -0.02620 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.014011 0.001800 NO RMS Displacement 0.003051 0.001200 NO Predicted change in Energy=-2.606746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002230 -0.037904 0.002336 2 6 0 0.012928 -0.016314 1.503299 3 8 0 1.306736 0.048539 1.960597 4 6 0 1.516953 0.127737 3.331992 5 6 0 1.399882 1.327559 4.046429 6 6 0 1.695207 1.307823 5.415454 7 6 0 2.101357 0.147062 6.051247 8 6 0 2.218162 -1.031666 5.321088 9 6 0 1.924032 -1.037929 3.965013 10 1 0 2.004295 -1.943594 3.377819 11 1 0 2.534848 -1.947423 5.805509 12 1 0 2.326384 0.160336 7.110161 13 1 0 1.595985 2.236160 5.961725 14 6 0 0.987716 2.647347 3.491533 15 8 0 0.834701 2.685026 2.146535 16 1 0 0.559144 3.592878 1.942675 17 8 0 0.812489 3.631638 4.170013 18 8 0 -0.940141 -0.054555 2.227727 19 1 0 -1.023044 -0.166631 -0.347813 20 1 0 0.406723 0.901600 -0.374034 21 1 0 0.630324 -0.844675 -0.371232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501195 0.000000 3 O 2.357043 1.373779 0.000000 4 C 3.663600 2.372121 1.389671 0.000000 5 C 4.492783 3.193297 2.448522 1.401320 0.000000 6 C 5.830449 4.459637 3.697667 2.401082 1.400656 7 C 6.406920 5.007201 4.168279 2.781412 2.430007 8 C 5.848661 4.524325 3.645606 2.406744 2.803620 9 C 4.518113 3.279642 2.362023 1.387519 2.424231 10 H 4.364824 3.345711 2.542381 2.128383 3.393051 11 H 6.615123 5.347736 4.502829 3.385364 3.886903 12 H 7.482174 6.067964 5.250732 3.864040 3.406944 13 H 6.575712 5.239968 4.569286 3.371526 2.128937 14 C 4.512767 3.463867 3.033042 2.579531 1.489843 15 O 3.565444 2.895910 2.684856 2.900086 2.402445 16 H 4.154834 3.676638 3.622369 3.854193 3.203794 17 O 5.612383 4.588923 4.238443 3.670949 2.380983 18 O 2.415020 1.197748 2.265049 2.699990 3.270111 19 H 1.086847 2.126605 3.286781 4.480982 5.235698 20 H 1.091588 2.126504 2.643528 3.945390 4.550637 21 H 1.091126 2.140380 2.587043 3.930084 4.982625 6 7 8 9 10 6 C 0.000000 7 C 1.384398 0.000000 8 C 2.399083 1.391466 0.000000 9 C 2.767435 2.405831 1.387621 0.000000 10 H 3.849572 3.395214 2.157231 1.082343 0.000000 11 H 3.384341 2.152944 1.083311 2.141892 2.484991 12 H 2.141761 1.082641 2.152524 3.389643 4.296584 13 H 1.081695 2.151219 3.387655 3.848913 4.930885 14 C 2.448743 3.747501 4.289104 3.831728 4.703520 15 O 3.650067 4.826226 5.079917 4.284145 4.930327 16 H 4.309561 5.579645 5.962586 5.234229 5.899205 17 O 2.780365 4.164431 5.004727 4.804416 5.755969 18 O 4.354623 4.889854 4.527528 3.491229 3.682511 19 H 6.540501 7.127991 6.587120 5.295742 5.118859 20 H 5.945030 6.687702 6.281182 4.989121 4.972300 21 H 6.265218 6.663011 5.912589 4.529243 4.141353 11 12 13 14 15 11 H 0.000000 12 H 2.487613 0.000000 13 H 4.290481 2.482223 0.000000 14 C 5.372152 4.590395 2.576998 0.000000 15 O 6.143140 5.765133 3.916212 1.354198 0.000000 16 H 7.037033 6.450457 4.366748 1.864581 0.970406 17 O 6.063603 4.794401 2.402386 1.208250 2.234062 18 O 5.334700 5.878310 5.061823 3.551636 3.265266 19 H 7.327564 8.182111 7.241753 5.167417 4.219589 20 H 7.129698 7.761942 6.583103 4.281097 3.117217 21 H 6.557087 7.736789 7.108473 5.219473 4.340473 16 17 18 19 20 16 H 0.000000 17 O 2.242036 0.000000 18 O 3.953845 4.520200 0.000000 19 H 4.677987 6.181163 2.579310 0.000000 20 H 3.554343 5.316590 3.081792 1.784948 0.000000 21 H 5.005109 6.379143 3.137712 1.787154 1.760534 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.422956 -0.720869 -0.240498 2 6 0 -2.035310 -0.683274 0.331001 3 8 0 -1.107490 -0.773778 -0.678072 4 6 0 0.239198 -0.704757 -0.342136 5 6 0 0.895911 0.508828 -0.097929 6 6 0 2.269900 0.469108 0.171171 7 6 0 2.969656 -0.725310 0.187422 8 6 0 2.299167 -1.918122 -0.065204 9 6 0 0.936582 -1.904191 -0.327236 10 1 0 0.393630 -2.819816 -0.522941 11 1 0 2.833965 -2.860175 -0.055701 12 1 0 4.032154 -0.727294 0.395280 13 1 0 2.768659 1.409086 0.365455 14 6 0 0.274211 1.862754 -0.095884 15 8 0 -1.021489 1.902928 -0.487548 16 1 0 -1.282419 2.835416 -0.423752 17 8 0 0.867062 2.869261 0.212889 18 8 0 -1.742005 -0.594385 1.488874 19 1 0 -4.148112 -0.726287 0.569042 20 1 0 -3.574413 0.156112 -0.872582 21 1 0 -3.550227 -1.604251 -0.868189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1243823 0.7513207 0.4999129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.5771339065 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000232 0.000001 0.000541 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -648.903535379 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0037 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 0.000014635 0.000006011 0.000004224 2 6 -0.000135304 -0.000001214 0.000018166 3 8 0.000067814 -0.000019139 0.000046006 4 6 -0.000006653 0.000034089 -0.000056586 5 6 0.000003649 -0.000039298 0.000006430 6 6 -0.000002870 0.000002855 -0.000002793 7 6 0.000003275 0.000010870 0.000012173 8 6 -0.000000378 -0.000017244 -0.000010108 9 6 0.000008011 -0.000011397 0.000021628 10 1 0.000000618 -0.000003084 -0.000003181 11 1 0.000001894 -0.000001508 0.000001641 12 1 -0.000002141 0.000000632 0.000003428 13 1 0.000000352 0.000003009 0.000002584 14 6 -0.000018641 0.000096656 0.000046411 15 8 -0.000001513 0.000002784 -0.000006378 16 1 0.000003870 -0.000007318 -0.000007342 17 8 0.000009940 -0.000053325 -0.000036720 18 8 0.000054662 0.000001843 -0.000031647 19 1 -0.000001735 0.000001167 -0.000001422 20 1 0.000001503 -0.000002858 -0.000005506 21 1 -0.000000989 -0.000003532 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135304 RMS 0.000029218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069043 RMS 0.000014345 Search for a local minimum. Step number 11 out of a maximum of 103 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 3 2 4 5 6 7 8 9 10 11 DE= -2.89D-07 DEPred=-2.61D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.46D-02 DXMaxT set to 9.99D-02 ITU= 0 0 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00054 0.00831 0.01161 0.01721 0.02006 Eigenvalues --- 0.02055 0.02113 0.02147 0.02156 0.02172 Eigenvalues --- 0.02180 0.02186 0.02266 0.02809 0.04809 Eigenvalues --- 0.06895 0.07208 0.07517 0.15742 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16103 Eigenvalues --- 0.16552 0.22005 0.22284 0.23503 0.24608 Eigenvalues --- 0.24795 0.25003 0.25013 0.25317 0.25649 Eigenvalues --- 0.31773 0.32243 0.34244 0.34357 0.34821 Eigenvalues --- 0.35252 0.35330 0.35419 0.35535 0.38116 Eigenvalues --- 0.41889 0.43332 0.44440 0.46415 0.46639 Eigenvalues --- 0.48167 0.49472 0.52696 0.53613 0.54225 Eigenvalues --- 0.94101 1.00615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.64996536D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.64046 -0.97574 0.33528 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082789 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83685 0.00000 -0.00002 0.00002 0.00000 2.83685 R2 2.05384 0.00000 0.00001 -0.00000 0.00001 2.05385 R3 2.06280 0.00000 -0.00001 -0.00000 -0.00001 2.06279 R4 2.06193 0.00000 0.00001 -0.00000 0.00001 2.06194 R5 2.59607 0.00007 0.00025 0.00005 0.00029 2.59636 R6 2.26342 -0.00006 -0.00010 -0.00002 -0.00012 2.26329 R7 2.62610 -0.00003 -0.00012 -0.00002 -0.00014 2.62596 R8 2.64811 0.00001 0.00002 0.00001 0.00004 2.64815 R9 2.62203 0.00003 0.00006 0.00003 0.00009 2.62212 R10 2.64686 0.00001 0.00001 0.00001 0.00002 2.64687 R11 2.81540 0.00004 0.00004 0.00008 0.00012 2.81552 R12 2.61613 0.00001 -0.00001 0.00001 0.00001 2.61614 R13 2.04411 0.00000 0.00001 0.00000 0.00001 2.04412 R14 2.62949 0.00002 0.00003 0.00001 0.00004 2.62953 R15 2.04589 0.00000 0.00001 0.00000 0.00001 2.04590 R16 2.62222 -0.00000 -0.00001 -0.00001 -0.00002 2.62221 R17 2.04716 0.00000 0.00000 0.00000 0.00001 2.04717 R18 2.04533 0.00000 0.00001 0.00001 0.00002 2.04535 R19 2.55906 0.00001 0.00001 0.00003 0.00003 2.55910 R20 2.28326 -0.00007 -0.00005 -0.00003 -0.00008 2.28318 R21 1.83380 -0.00001 -0.00002 0.00001 -0.00002 1.83379 A1 1.91060 -0.00000 -0.00001 0.00001 0.00000 1.91061 A2 1.90559 0.00001 0.00012 0.00001 0.00013 1.90572 A3 1.92527 -0.00000 -0.00007 -0.00001 -0.00007 1.92520 A4 1.92062 -0.00000 0.00003 0.00000 0.00003 1.92066 A5 1.92477 -0.00000 -0.00006 -0.00002 -0.00007 1.92470 A6 1.87669 -0.00000 -0.00001 0.00000 -0.00001 1.87668 A7 1.92092 -0.00002 -0.00013 0.00001 -0.00012 1.92080 A8 2.20960 0.00002 0.00008 0.00008 0.00015 2.20976 A9 2.15265 -0.00000 0.00005 -0.00008 -0.00003 2.15261 A10 2.06423 -0.00000 0.00003 -0.00002 0.00001 2.06424 A11 2.14038 0.00002 0.00010 0.00007 0.00016 2.14054 A12 2.03390 -0.00001 -0.00002 -0.00005 -0.00007 2.03383 A13 2.10740 -0.00001 -0.00008 -0.00000 -0.00008 2.10732 A14 2.05855 0.00000 0.00002 -0.00001 0.00001 2.05856 A15 2.20397 0.00001 -0.00000 0.00004 0.00004 2.20400 A16 2.02067 -0.00001 -0.00002 -0.00003 -0.00005 2.02063 A17 2.12064 0.00001 0.00003 0.00001 0.00004 2.12068 A18 2.05124 -0.00000 -0.00001 -0.00000 -0.00002 2.05123 A19 2.11130 -0.00000 -0.00002 -0.00001 -0.00002 2.11127 A20 2.08737 -0.00000 -0.00002 -0.00000 -0.00002 2.08735 A21 2.09427 0.00000 -0.00000 0.00001 0.00000 2.09427 A22 2.10154 0.00000 0.00002 -0.00000 0.00002 2.10156 A23 2.09306 -0.00000 -0.00002 -0.00000 -0.00002 2.09304 A24 2.10132 0.00000 0.00000 0.00001 0.00001 2.10133 A25 2.08880 0.00000 0.00001 -0.00000 0.00001 2.08881 A26 2.09931 0.00001 0.00006 0.00001 0.00007 2.09938 A27 2.06828 -0.00001 -0.00005 -0.00001 -0.00006 2.06822 A28 2.11559 -0.00000 -0.00001 0.00000 -0.00001 2.11558 A29 2.01067 -0.00002 -0.00012 0.00005 -0.00008 2.01060 A30 2.15631 0.00001 0.00003 0.00003 0.00006 2.15637 A31 2.11609 0.00001 0.00009 -0.00007 0.00001 2.11611 A32 1.84083 0.00001 0.00002 0.00011 0.00013 1.84096 D1 3.06577 0.00000 0.00099 0.00012 0.00112 3.06689 D2 -0.07037 0.00000 0.00108 0.00013 0.00122 -0.06915 D3 -1.11389 0.00000 0.00109 0.00014 0.00123 -1.11266 D4 2.03315 0.00000 0.00118 0.00015 0.00133 2.03449 D5 0.94477 0.00000 0.00111 0.00015 0.00125 0.94602 D6 -2.19137 0.00000 0.00120 0.00015 0.00135 -2.19002 D7 3.10029 0.00000 -0.00006 0.00008 0.00002 3.10030 D8 -0.04655 0.00000 -0.00015 0.00007 -0.00008 -0.04662 D9 -1.40284 0.00001 0.00044 0.00077 0.00121 -1.40163 D10 1.79726 0.00001 0.00053 0.00047 0.00100 1.79826 D11 -3.08977 -0.00000 -0.00011 -0.00022 -0.00033 -3.09010 D12 0.05062 -0.00000 -0.00042 -0.00011 -0.00053 0.05009 D13 -0.00909 -0.00000 -0.00021 0.00009 -0.00011 -0.00920 D14 3.13130 -0.00000 -0.00051 0.00020 -0.00031 3.13099 D15 3.08759 0.00000 0.00013 0.00013 0.00026 3.08784 D16 -0.05484 0.00000 0.00008 0.00019 0.00027 -0.05456 D17 0.00332 -0.00000 0.00021 -0.00017 0.00004 0.00336 D18 -3.13910 -0.00000 0.00017 -0.00011 0.00006 -3.13904 D19 0.00884 0.00000 0.00004 0.00005 0.00008 0.00893 D20 -3.13436 0.00000 -0.00003 0.00003 -0.00000 -3.13437 D21 -3.13168 0.00000 0.00031 -0.00005 0.00026 -3.13141 D22 0.00830 0.00000 0.00025 -0.00007 0.00018 0.00848 D23 -0.10918 -0.00000 0.00076 -0.00039 0.00037 -0.10881 D24 3.04776 0.00000 0.00074 -0.00029 0.00045 3.04821 D25 3.03123 -0.00000 0.00046 -0.00029 0.00017 3.03141 D26 -0.09501 -0.00000 0.00044 -0.00019 0.00025 -0.09476 D27 -0.00274 -0.00000 0.00013 -0.00012 0.00002 -0.00273 D28 3.13827 0.00000 0.00009 -0.00003 0.00005 3.13833 D29 3.14052 0.00000 0.00020 -0.00009 0.00011 3.14062 D30 -0.00165 0.00000 0.00015 -0.00001 0.00014 -0.00151 D31 -0.00332 -0.00000 -0.00013 0.00004 -0.00009 -0.00341 D32 -3.14155 -0.00000 -0.00015 0.00006 -0.00009 3.14155 D33 3.13885 -0.00000 -0.00008 -0.00004 -0.00013 3.13873 D34 0.00063 -0.00000 -0.00010 -0.00003 -0.00013 0.00050 D35 0.00303 0.00000 -0.00004 0.00010 0.00006 0.00309 D36 -3.13771 0.00000 0.00000 0.00004 0.00004 -3.13767 D37 3.14128 0.00000 -0.00002 0.00008 0.00006 3.14134 D38 0.00054 0.00000 0.00002 0.00002 0.00004 0.00058 D39 3.13036 0.00000 0.00006 0.00007 0.00013 3.13049 D40 -0.02620 0.00000 0.00008 -0.00003 0.00005 -0.02615 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003492 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-3.806167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002280 -0.037860 0.002381 2 6 0 0.012774 -0.015822 1.503341 3 8 0 1.306796 0.048198 1.960618 4 6 0 1.517131 0.127640 3.331904 5 6 0 1.399668 1.327400 4.046420 6 6 0 1.694817 1.307654 5.415494 7 6 0 2.101270 0.147003 6.051301 8 6 0 2.218591 -1.031657 5.321070 9 6 0 1.924565 -1.037926 3.964982 10 1 0 2.005187 -1.943535 3.377737 11 1 0 2.535598 -1.947327 5.805451 12 1 0 2.326093 0.160295 7.110261 13 1 0 1.595287 2.235946 5.961794 14 6 0 0.987467 2.647257 3.491539 15 8 0 0.834432 2.684864 2.146525 16 1 0 0.558980 3.592700 1.942488 17 8 0 0.812328 3.631558 4.169954 18 8 0 -0.940214 -0.053206 2.227814 19 1 0 -1.023304 -0.164783 -0.347830 20 1 0 0.408558 0.900660 -0.374374 21 1 0 0.628708 -0.846045 -0.370797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501197 0.000000 3 O 2.357070 1.373934 0.000000 4 C 3.663567 2.372196 1.389596 0.000000 5 C 4.492622 3.192957 2.448582 1.401341 0.000000 6 C 5.830295 4.459350 3.697696 2.401115 1.400666 7 C 6.406913 5.007222 4.168289 2.781495 2.430047 8 C 5.848791 4.524667 3.645559 2.406823 2.803661 9 C 4.518304 3.280140 2.361944 1.387564 2.424235 10 H 4.365152 3.346513 2.542239 2.128395 3.393053 11 H 6.615325 5.348225 4.502757 3.385440 3.886948 12 H 7.482148 6.067950 5.250748 3.864126 3.406980 13 H 6.575487 5.239525 4.569341 3.371556 2.128939 14 C 4.512613 3.463373 3.033282 2.579632 1.489908 15 O 3.565201 2.895256 2.685087 2.900103 2.402458 16 H 4.154515 3.675952 3.622575 3.854241 3.203884 17 O 5.612208 4.588409 4.238647 3.671038 2.381045 18 O 2.415059 1.197683 2.265111 2.700049 3.269319 19 H 1.086851 2.126612 3.286891 4.481044 5.235154 20 H 1.091582 2.126592 2.643049 3.944995 4.550585 21 H 1.091134 2.140336 2.587464 3.930312 4.982977 6 7 8 9 10 6 C 0.000000 7 C 1.384401 0.000000 8 C 2.399089 1.391488 0.000000 9 C 2.767402 2.405828 1.387612 0.000000 10 H 3.849547 3.395221 2.157223 1.082352 0.000000 11 H 3.384359 2.152975 1.083315 2.141892 2.484985 12 H 2.141770 1.082644 2.152559 3.389652 4.296606 13 H 1.081701 2.151212 3.387664 3.848886 4.930866 14 C 2.448772 3.747560 4.289203 3.831824 4.703624 15 O 3.650086 4.826271 5.079977 4.284196 4.930378 16 H 4.309679 5.579770 5.962701 5.234310 5.899267 17 O 2.780412 4.164489 5.004820 4.804494 5.756057 18 O 4.353921 4.889760 4.528096 3.492046 3.683891 19 H 6.540042 7.128046 6.587699 5.296475 5.120113 20 H 5.944970 6.687493 6.280776 4.988627 4.971619 21 H 6.265475 6.663177 5.912659 4.529353 4.141338 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.290502 2.482213 0.000000 14 C 5.372253 4.590430 2.576971 0.000000 15 O 6.143200 5.765169 3.916211 1.354215 0.000000 16 H 7.037145 6.450579 4.366869 1.864678 0.970398 17 O 6.063702 4.794430 2.402384 1.208209 2.234052 18 O 5.335584 5.878148 5.060790 3.550416 3.263894 19 H 7.328446 8.182130 7.240986 5.166384 4.218231 20 H 7.129205 7.761754 6.583186 4.281474 3.117640 21 H 6.557065 7.736929 7.108774 5.220107 4.341261 16 17 18 19 20 16 H 0.000000 17 O 2.242165 0.000000 18 O 3.952420 4.518938 0.000000 19 H 4.676308 6.179977 2.579398 0.000000 20 H 3.554934 5.317119 3.082277 1.784965 0.000000 21 H 5.005858 6.379739 3.137339 1.787118 1.760528 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.422715 -0.721935 -0.240298 2 6 0 -2.035110 -0.683333 0.331238 3 8 0 -1.107226 -0.774678 -0.677911 4 6 0 0.239396 -0.704954 -0.342165 5 6 0 0.895673 0.508873 -0.097869 6 6 0 2.269647 0.469634 0.171428 7 6 0 2.969885 -0.724505 0.187704 8 6 0 2.299882 -1.917573 -0.065127 9 6 0 0.937323 -1.904125 -0.327268 10 1 0 0.394733 -2.819949 -0.523096 11 1 0 2.835047 -2.859423 -0.055698 12 1 0 4.032346 -0.726083 0.395771 13 1 0 2.768036 1.409801 0.365772 14 6 0 0.273581 1.862691 -0.096144 15 8 0 -1.022154 1.902319 -0.487805 16 1 0 -1.283478 2.834715 -0.424412 17 8 0 0.866111 2.869448 0.212266 18 8 0 -1.741732 -0.593221 1.488932 19 1 0 -4.147945 -0.725542 0.569192 20 1 0 -3.574079 0.153625 -0.874361 21 1 0 -3.550031 -1.606719 -0.866014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1244640 0.7513231 0.4999338 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.5830256697 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 -0.000001 -0.000133 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -648.903535473 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0037 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 0.000001882 0.000003475 0.000001804 2 6 -0.000015191 0.000007370 0.000000090 3 8 0.000013673 -0.000010219 -0.000000418 4 6 -0.000012455 0.000014692 0.000000944 5 6 0.000003606 -0.000017454 -0.000001152 6 6 0.000003588 0.000005807 -0.000004841 7 6 -0.000002434 0.000000842 0.000001692 8 6 0.000000602 0.000000491 -0.000001817 9 6 0.000006195 -0.000001267 0.000001880 10 1 -0.000001557 0.000000374 -0.000000078 11 1 -0.000001250 0.000000356 0.000001174 12 1 0.000000445 0.000000744 -0.000000084 13 1 -0.000000519 0.000000443 0.000000870 14 6 -0.000007101 0.000033630 0.000010983 15 8 0.000007059 -0.000009814 -0.000008665 16 1 0.000001679 -0.000002370 0.000002500 17 8 0.000001288 -0.000017440 -0.000003366 18 8 -0.000000271 -0.000003879 -0.000003346 19 1 -0.000000470 -0.000000417 0.000000174 20 1 0.000002198 -0.000002186 0.000000222 21 1 -0.000000968 -0.000003176 0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033630 RMS 0.000007265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015979 RMS 0.000003864 Search for a local minimum. Step number 12 out of a maximum of 103 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 3 2 4 5 6 7 8 9 10 11 12 DE= -9.45D-08 DEPred=-3.81D-08 R= 2.48D+00 Trust test= 2.48D+00 RLast= 3.68D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00696 0.01023 0.01708 0.02006 Eigenvalues --- 0.02095 0.02114 0.02148 0.02166 0.02172 Eigenvalues --- 0.02183 0.02190 0.02270 0.02751 0.04868 Eigenvalues --- 0.06898 0.07189 0.07518 0.15767 0.15968 Eigenvalues --- 0.15999 0.16000 0.16007 0.16068 0.16089 Eigenvalues --- 0.16514 0.21735 0.22008 0.22942 0.24069 Eigenvalues --- 0.24723 0.25005 0.25037 0.25244 0.25780 Eigenvalues --- 0.31833 0.31962 0.34245 0.34358 0.34832 Eigenvalues --- 0.35252 0.35331 0.35420 0.35531 0.38285 Eigenvalues --- 0.41563 0.42624 0.44462 0.46462 0.46582 Eigenvalues --- 0.47953 0.49372 0.52847 0.53612 0.54462 Eigenvalues --- 0.90092 1.01236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.06643168D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.67820 -0.73142 0.05321 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053982 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83685 -0.00000 0.00000 -0.00002 -0.00002 2.83683 R2 2.05385 0.00000 0.00001 -0.00000 0.00000 2.05386 R3 2.06279 -0.00000 -0.00000 -0.00000 -0.00001 2.06279 R4 2.06194 0.00000 0.00000 0.00000 0.00000 2.06195 R5 2.59636 0.00001 0.00018 -0.00004 0.00014 2.59649 R6 2.26329 -0.00000 -0.00007 0.00003 -0.00004 2.26325 R7 2.62596 0.00000 -0.00008 0.00003 -0.00005 2.62590 R8 2.64815 -0.00001 0.00002 -0.00003 -0.00001 2.64814 R9 2.62212 0.00000 0.00005 -0.00002 0.00003 2.62215 R10 2.64687 -0.00000 0.00001 -0.00001 -0.00000 2.64687 R11 2.81552 0.00000 0.00009 -0.00005 0.00003 2.81555 R12 2.61614 -0.00000 0.00001 -0.00001 -0.00000 2.61614 R13 2.04412 0.00000 0.00001 -0.00000 0.00000 2.04412 R14 2.62953 0.00000 0.00003 -0.00001 0.00001 2.62955 R15 2.04590 -0.00000 0.00000 -0.00000 0.00000 2.04590 R16 2.62221 -0.00000 -0.00001 0.00000 -0.00001 2.62220 R17 2.04717 0.00000 0.00000 -0.00000 0.00000 2.04717 R18 2.04535 -0.00000 0.00001 -0.00001 0.00000 2.04535 R19 2.55910 0.00000 0.00002 -0.00000 0.00002 2.55912 R20 2.28318 -0.00002 -0.00005 0.00001 -0.00004 2.28314 R21 1.83379 -0.00000 -0.00001 -0.00001 -0.00001 1.83377 A1 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A2 1.90572 0.00000 0.00005 -0.00001 0.00004 1.90575 A3 1.92520 -0.00000 -0.00002 -0.00002 -0.00004 1.92516 A4 1.92066 0.00000 -0.00001 0.00002 0.00002 1.92067 A5 1.92470 0.00000 -0.00002 0.00000 -0.00002 1.92468 A6 1.87668 0.00000 -0.00000 0.00001 0.00000 1.87668 A7 1.92080 -0.00001 -0.00007 -0.00001 -0.00008 1.92072 A8 2.20976 0.00000 0.00009 -0.00004 0.00006 2.20981 A9 2.15261 0.00001 -0.00002 0.00005 0.00003 2.15264 A10 2.06424 0.00000 0.00001 0.00002 0.00003 2.06427 A11 2.14054 0.00001 0.00011 -0.00002 0.00009 2.14064 A12 2.03383 -0.00000 -0.00005 0.00000 -0.00005 2.03378 A13 2.10732 -0.00000 -0.00005 0.00000 -0.00004 2.10728 A14 2.05856 0.00000 0.00001 0.00002 0.00003 2.05858 A15 2.20400 -0.00000 0.00003 -0.00002 0.00000 2.20401 A16 2.02063 -0.00000 -0.00003 0.00000 -0.00003 2.02059 A17 2.12068 -0.00000 0.00002 -0.00002 0.00000 2.12069 A18 2.05123 0.00000 -0.00001 0.00001 0.00001 2.05123 A19 2.11127 -0.00000 -0.00002 0.00001 -0.00001 2.11127 A20 2.08735 -0.00000 -0.00001 0.00000 -0.00001 2.08734 A21 2.09427 0.00000 0.00000 0.00000 0.00000 2.09428 A22 2.10156 0.00000 0.00001 -0.00000 0.00001 2.10157 A23 2.09304 0.00000 -0.00001 0.00001 -0.00000 2.09303 A24 2.10133 -0.00000 0.00001 -0.00001 -0.00000 2.10133 A25 2.08881 0.00000 0.00001 -0.00000 0.00000 2.08882 A26 2.09938 0.00000 0.00004 -0.00002 0.00003 2.09941 A27 2.06822 -0.00000 -0.00004 0.00000 -0.00003 2.06819 A28 2.11558 0.00000 -0.00001 0.00001 0.00001 2.11559 A29 2.01060 -0.00001 -0.00005 -0.00005 -0.00010 2.01050 A30 2.15637 -0.00000 0.00004 -0.00003 0.00001 2.15639 A31 2.11611 0.00002 0.00001 0.00007 0.00008 2.11619 A32 1.84096 -0.00001 0.00009 -0.00009 -0.00001 1.84095 D1 3.06689 -0.00000 0.00031 0.00011 0.00042 3.06731 D2 -0.06915 0.00000 0.00036 0.00011 0.00047 -0.06868 D3 -1.11266 0.00000 0.00033 0.00013 0.00046 -1.11219 D4 2.03449 0.00000 0.00039 0.00014 0.00052 2.03501 D5 0.94602 0.00000 0.00035 0.00012 0.00047 0.94649 D6 -2.19002 0.00000 0.00040 0.00012 0.00052 -2.18949 D7 3.10030 -0.00000 0.00000 -0.00008 -0.00008 3.10022 D8 -0.04662 -0.00000 -0.00005 -0.00009 -0.00014 -0.04676 D9 -1.40163 0.00000 0.00093 -0.00010 0.00082 -1.40081 D10 1.79826 0.00001 0.00077 0.00011 0.00089 1.79915 D11 -3.09010 0.00000 -0.00022 0.00016 -0.00007 -3.09017 D12 0.05009 0.00000 -0.00032 0.00013 -0.00019 0.04990 D13 -0.00920 -0.00000 -0.00006 -0.00007 -0.00013 -0.00934 D14 3.13099 -0.00000 -0.00016 -0.00010 -0.00026 3.13073 D15 3.08784 -0.00000 0.00016 -0.00012 0.00004 3.08788 D16 -0.05456 -0.00000 0.00018 -0.00017 0.00001 -0.05455 D17 0.00336 0.00000 0.00001 0.00009 0.00010 0.00346 D18 -3.13904 0.00000 0.00002 0.00005 0.00007 -3.13897 D19 0.00893 0.00000 0.00006 -0.00000 0.00006 0.00899 D20 -3.13437 0.00000 0.00001 0.00003 0.00004 -3.13432 D21 -3.13141 0.00000 0.00015 0.00002 0.00017 -3.13124 D22 0.00848 0.00000 0.00010 0.00006 0.00015 0.00863 D23 -0.10881 -0.00000 -0.00001 -0.00057 -0.00058 -0.10939 D24 3.04821 -0.00000 0.00007 -0.00055 -0.00048 3.04772 D25 3.03141 -0.00001 -0.00010 -0.00060 -0.00070 3.03071 D26 -0.09476 -0.00000 -0.00003 -0.00058 -0.00060 -0.09536 D27 -0.00273 0.00000 -0.00001 0.00006 0.00005 -0.00268 D28 3.13833 -0.00000 0.00002 -0.00002 0.00000 3.13833 D29 3.14062 0.00000 0.00004 0.00002 0.00006 3.14069 D30 -0.00151 -0.00000 0.00007 -0.00005 0.00002 -0.00149 D31 -0.00341 -0.00000 -0.00005 -0.00004 -0.00008 -0.00349 D32 3.14155 -0.00000 -0.00004 -0.00001 -0.00006 3.14149 D33 3.13873 0.00000 -0.00008 0.00004 -0.00004 3.13869 D34 0.00050 0.00000 -0.00008 0.00006 -0.00001 0.00049 D35 0.00309 -0.00000 0.00005 -0.00004 0.00001 0.00310 D36 -3.13767 0.00000 0.00003 0.00001 0.00004 -3.13762 D37 3.14134 -0.00000 0.00005 -0.00006 -0.00002 3.14132 D38 0.00058 -0.00000 0.00003 -0.00001 0.00002 0.00060 D39 3.13049 0.00000 0.00010 -0.00002 0.00007 3.13056 D40 -0.02615 -0.00000 0.00002 -0.00004 -0.00002 -0.02616 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002063 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-1.522857D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002348 -0.037731 0.002413 2 6 0 0.012567 -0.015484 1.503363 3 8 0 1.306684 0.047859 1.960679 4 6 0 1.517076 0.127481 3.331918 5 6 0 1.399439 1.327222 4.046429 6 6 0 1.694607 1.307568 5.415498 7 6 0 2.101324 0.147023 6.051327 8 6 0 2.218949 -1.031613 5.321093 9 6 0 1.924865 -1.037967 3.965022 10 1 0 2.005679 -1.943561 3.377776 11 1 0 2.536213 -1.947197 5.805470 12 1 0 2.326152 0.160384 7.110286 13 1 0 1.594894 2.235853 5.961783 14 6 0 0.987159 2.647062 3.491517 15 8 0 0.834950 2.684719 2.146399 16 1 0 0.559406 3.592497 1.942258 17 8 0 0.811401 3.631209 4.169955 18 8 0 -0.940455 -0.052264 2.227785 19 1 0 -1.023460 -0.163691 -0.347892 20 1 0 0.409502 0.900289 -0.374473 21 1 0 0.627847 -0.846644 -0.370534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501188 0.000000 3 O 2.357052 1.374005 0.000000 4 C 3.663543 2.372257 1.389569 0.000000 5 C 4.492457 3.192720 2.448617 1.401336 0.000000 6 C 5.830177 4.459207 3.697719 2.401130 1.400664 7 C 6.406944 5.007324 4.168295 2.781530 2.430047 8 C 5.848958 4.525009 3.645527 2.406853 2.803652 9 C 4.518505 3.280567 2.361897 1.387581 2.424215 10 H 4.365482 3.347149 2.542147 2.128392 3.393029 11 H 6.615575 5.348686 4.502711 3.385467 3.886940 12 H 7.482180 6.068047 5.250755 3.864162 3.406982 13 H 6.575291 5.239255 4.569378 3.371569 2.128942 14 C 4.512325 3.462909 3.033384 2.579646 1.489926 15 O 3.565035 2.894980 2.685155 2.900038 2.402408 16 H 4.154168 3.675484 3.622599 3.854169 3.203851 17 O 5.611747 4.587725 4.238703 3.671020 2.381051 18 O 2.415064 1.197660 2.265172 2.700162 3.268876 19 H 1.086853 2.126608 3.286918 4.481084 5.234819 20 H 1.091579 2.126609 2.642822 3.944780 4.550453 21 H 1.091136 2.140301 2.587568 3.930369 4.983032 6 7 8 9 10 6 C 0.000000 7 C 1.384400 0.000000 8 C 2.399086 1.391495 0.000000 9 C 2.767388 2.405828 1.387607 0.000000 10 H 3.849535 3.395227 2.157224 1.082354 0.000000 11 H 3.384358 2.152982 1.083316 2.141891 2.484991 12 H 2.141772 1.082645 2.152570 3.389655 4.296617 13 H 1.081703 2.151209 3.387663 3.848874 4.930856 14 C 2.448760 3.747557 4.289208 3.831832 4.703631 15 O 3.650008 4.826186 5.079888 4.284122 4.930302 16 H 4.309637 5.579718 5.962633 5.234238 5.899183 17 O 2.780420 4.164495 5.004819 4.804477 5.756032 18 O 4.353643 4.889949 4.528743 3.492801 3.684995 19 H 6.539813 7.128171 6.588164 5.297000 5.120960 20 H 5.944840 6.687344 6.280590 4.988424 4.971382 21 H 6.265522 6.663243 5.912735 4.529449 4.141434 11 12 13 14 15 11 H 0.000000 12 H 2.487683 0.000000 13 H 4.290503 2.482210 0.000000 14 C 5.372259 4.590420 2.576946 0.000000 15 O 6.143106 5.765078 3.916140 1.354226 0.000000 16 H 7.037072 6.450527 4.366841 1.864678 0.970390 17 O 6.063704 4.794439 2.402401 1.208186 2.234094 18 O 5.336462 5.878329 5.060258 3.549517 3.263397 19 H 7.329123 8.182258 7.240552 5.165654 4.217656 20 H 7.129009 7.761612 6.583086 4.281446 3.117690 21 H 6.557142 7.736990 7.108812 5.220203 4.341471 16 17 18 19 20 16 H 0.000000 17 O 2.242239 0.000000 18 O 3.951631 4.517631 0.000000 19 H 4.675382 6.178909 2.579422 0.000000 20 H 3.554953 5.317073 3.082448 1.784977 0.000000 21 H 5.005963 6.379726 3.137176 1.787108 1.760530 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.422491 -0.722740 -0.240168 2 6 0 -2.034954 -0.683437 0.331462 3 8 0 -1.106995 -0.775438 -0.677656 4 6 0 0.239594 -0.705126 -0.342011 5 6 0 0.895483 0.508924 -0.097809 6 6 0 2.269472 0.470184 0.171471 7 6 0 2.970145 -0.723698 0.187755 8 6 0 2.300567 -1.917006 -0.065111 9 6 0 0.937995 -1.904040 -0.327189 10 1 0 0.395717 -2.820053 -0.523005 11 1 0 2.836074 -2.858662 -0.055730 12 1 0 4.032610 -0.724891 0.395811 13 1 0 2.767534 1.410536 0.365781 14 6 0 0.272983 1.862575 -0.096307 15 8 0 -1.022532 1.901734 -0.488781 16 1 0 -1.284231 2.834027 -0.425532 17 8 0 0.865027 2.869473 0.212487 18 8 0 -1.741641 -0.592404 1.489076 19 1 0 -4.147810 -0.725400 0.569249 20 1 0 -3.573824 0.152025 -0.875330 21 1 0 -3.549701 -1.608309 -0.864799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1245590 0.7513019 0.4999614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.5890675360 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000093 0.000007 -0.000123 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -648.903535518 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0037 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 -0.000005140 0.000002360 -0.000002275 2 6 0.000035662 0.000007833 -0.000006870 3 8 -0.000022470 -0.000006467 -0.000011440 4 6 0.000003963 0.000001638 0.000016809 5 6 0.000002538 0.000001287 -0.000000747 6 6 0.000001741 0.000001734 -0.000001089 7 6 0.000000265 -0.000002627 -0.000002085 8 6 -0.000001587 0.000004605 0.000002949 9 6 -0.000002043 -0.000000027 -0.000004988 10 1 -0.000001418 0.000000401 0.000001521 11 1 -0.000001245 0.000000728 0.000000680 12 1 0.000000902 0.000000452 -0.000000578 13 1 -0.000000585 -0.000000562 -0.000000631 14 6 0.000000950 -0.000013724 0.000000633 15 8 0.000004759 0.000002097 -0.000000067 16 1 -0.000000904 0.000004424 -0.000002692 17 8 -0.000004403 0.000005239 -0.000001374 18 8 -0.000012948 -0.000003146 0.000010510 19 1 0.000000483 -0.000001092 -0.000000006 20 1 0.000002525 -0.000002376 0.000000977 21 1 -0.000001047 -0.000002775 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035662 RMS 0.000007014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019395 RMS 0.000003538 Search for a local minimum. Step number 13 out of a maximum of 103 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -4.51D-08 DEPred=-1.52D-08 R= 2.96D+00 Trust test= 2.96D+00 RLast= 2.14D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00272 0.01122 0.01708 0.02013 Eigenvalues --- 0.02108 0.02122 0.02158 0.02165 0.02182 Eigenvalues --- 0.02185 0.02220 0.02271 0.02789 0.04839 Eigenvalues --- 0.06897 0.07170 0.07519 0.15781 0.15989 Eigenvalues --- 0.15999 0.16001 0.16016 0.16071 0.16085 Eigenvalues --- 0.16567 0.22007 0.22529 0.23612 0.24551 Eigenvalues --- 0.24767 0.25027 0.25035 0.25590 0.27666 Eigenvalues --- 0.31962 0.31991 0.34246 0.34359 0.34857 Eigenvalues --- 0.35252 0.35332 0.35421 0.35550 0.38134 Eigenvalues --- 0.41983 0.44359 0.46293 0.46498 0.47033 Eigenvalues --- 0.48695 0.50581 0.53551 0.54692 0.55373 Eigenvalues --- 0.92675 1.03441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.93669937D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.56698 -1.62398 0.05699 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083422 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83683 0.00000 -0.00003 0.00002 -0.00000 2.83683 R2 2.05386 -0.00000 0.00001 -0.00000 0.00000 2.05386 R3 2.06279 -0.00000 -0.00001 0.00000 -0.00001 2.06278 R4 2.06195 0.00000 0.00001 0.00000 0.00001 2.06196 R5 2.59649 -0.00002 0.00020 -0.00011 0.00009 2.59658 R6 2.26325 0.00002 -0.00006 0.00003 -0.00003 2.26322 R7 2.62590 0.00001 -0.00007 0.00004 -0.00003 2.62588 R8 2.64814 -0.00000 -0.00002 0.00001 -0.00001 2.64813 R9 2.62215 -0.00000 0.00005 -0.00002 0.00003 2.62218 R10 2.64687 -0.00000 -0.00001 0.00001 -0.00000 2.64687 R11 2.81555 -0.00000 0.00005 0.00001 0.00005 2.81561 R12 2.61614 -0.00000 -0.00000 0.00001 0.00000 2.61614 R13 2.04412 -0.00000 0.00001 -0.00000 0.00000 2.04412 R14 2.62955 -0.00000 0.00002 -0.00001 0.00001 2.62955 R15 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 R16 2.62220 -0.00000 -0.00001 0.00001 -0.00001 2.62219 R17 2.04717 -0.00000 0.00000 -0.00000 0.00000 2.04717 R18 2.04535 -0.00000 0.00001 -0.00000 0.00000 2.04536 R19 2.55912 0.00000 0.00003 -0.00000 0.00003 2.55914 R20 2.28314 0.00000 -0.00006 0.00002 -0.00004 2.28310 R21 1.83377 0.00001 -0.00002 0.00002 -0.00000 1.83377 A1 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A2 1.90575 -0.00000 0.00005 -0.00000 0.00005 1.90580 A3 1.92516 -0.00000 -0.00006 0.00001 -0.00005 1.92511 A4 1.92067 0.00000 0.00003 0.00001 0.00004 1.92071 A5 1.92468 -0.00000 -0.00003 -0.00001 -0.00003 1.92464 A6 1.87668 0.00000 0.00001 -0.00001 -0.00000 1.87668 A7 1.92072 0.00001 -0.00012 0.00007 -0.00005 1.92067 A8 2.20981 -0.00000 0.00008 -0.00003 0.00005 2.20987 A9 2.15264 -0.00000 0.00004 -0.00004 -0.00000 2.15264 A10 2.06427 0.00000 0.00005 -0.00001 0.00004 2.06431 A11 2.14064 0.00000 0.00014 -0.00004 0.00010 2.14074 A12 2.03378 -0.00000 -0.00008 0.00001 -0.00007 2.03371 A13 2.10728 0.00000 -0.00006 0.00004 -0.00003 2.10725 A14 2.05858 -0.00000 0.00005 -0.00003 0.00001 2.05860 A15 2.20401 0.00000 0.00000 0.00000 0.00000 2.20401 A16 2.02059 0.00000 -0.00005 0.00003 -0.00002 2.02058 A17 2.12069 -0.00000 0.00000 0.00000 0.00001 2.12069 A18 2.05123 0.00000 0.00001 -0.00000 0.00000 2.05124 A19 2.11127 0.00000 -0.00001 0.00000 -0.00001 2.11125 A20 2.08734 0.00000 -0.00002 0.00001 -0.00001 2.08733 A21 2.09428 0.00000 0.00001 -0.00000 0.00001 2.09428 A22 2.10157 -0.00000 0.00001 -0.00001 0.00000 2.10157 A23 2.09303 0.00000 -0.00000 0.00000 -0.00000 2.09303 A24 2.10133 -0.00000 -0.00000 0.00000 -0.00000 2.10133 A25 2.08882 -0.00000 0.00001 -0.00000 0.00000 2.08882 A26 2.09941 -0.00000 0.00004 -0.00002 0.00002 2.09942 A27 2.06819 0.00000 -0.00005 0.00002 -0.00002 2.06817 A28 2.11559 0.00000 0.00001 -0.00000 0.00001 2.11559 A29 2.01050 0.00001 -0.00015 0.00009 -0.00006 2.01044 A30 2.15639 0.00000 0.00002 0.00002 0.00004 2.15642 A31 2.11619 -0.00001 0.00013 -0.00011 0.00002 2.11621 A32 1.84095 0.00000 -0.00002 0.00006 0.00004 1.84100 D1 3.06731 -0.00000 0.00059 0.00002 0.00061 3.06791 D2 -0.06868 0.00000 0.00067 0.00001 0.00069 -0.06799 D3 -1.11219 0.00000 0.00066 0.00003 0.00068 -1.11151 D4 2.03501 0.00000 0.00074 0.00002 0.00076 2.03577 D5 0.94649 0.00000 0.00066 0.00002 0.00068 0.94716 D6 -2.18949 0.00000 0.00074 0.00001 0.00076 -2.18874 D7 3.10022 0.00000 -0.00013 0.00016 0.00003 3.10025 D8 -0.04676 0.00000 -0.00021 0.00016 -0.00005 -0.04681 D9 -1.40081 0.00000 0.00122 0.00001 0.00123 -1.39958 D10 1.79915 0.00000 0.00133 -0.00022 0.00111 1.80026 D11 -3.09017 -0.00000 -0.00008 -0.00010 -0.00018 -3.09035 D12 0.04990 0.00000 -0.00026 0.00009 -0.00017 0.04973 D13 -0.00934 0.00000 -0.00020 0.00014 -0.00006 -0.00940 D14 3.13073 0.00000 -0.00038 0.00033 -0.00005 3.13068 D15 3.08788 0.00000 0.00005 0.00006 0.00010 3.08799 D16 -0.05455 0.00000 -0.00000 0.00010 0.00010 -0.05446 D17 0.00346 -0.00000 0.00015 -0.00017 -0.00002 0.00345 D18 -3.13897 -0.00000 0.00010 -0.00013 -0.00002 -3.13900 D19 0.00899 0.00000 0.00009 0.00001 0.00010 0.00909 D20 -3.13432 0.00000 0.00007 0.00000 0.00007 -3.13425 D21 -3.13124 -0.00000 0.00025 -0.00016 0.00009 -3.13115 D22 0.00863 -0.00000 0.00023 -0.00016 0.00007 0.00870 D23 -0.10939 -0.00001 -0.00093 -0.00030 -0.00122 -0.11061 D24 3.04772 -0.00000 -0.00078 -0.00029 -0.00108 3.04665 D25 3.03071 -0.00000 -0.00110 -0.00011 -0.00121 3.02949 D26 -0.09536 -0.00000 -0.00096 -0.00011 -0.00107 -0.09643 D27 -0.00268 -0.00000 0.00007 -0.00013 -0.00006 -0.00274 D28 3.13833 -0.00000 0.00000 -0.00005 -0.00005 3.13828 D29 3.14069 -0.00000 0.00009 -0.00013 -0.00004 3.14065 D30 -0.00149 -0.00000 0.00002 -0.00004 -0.00002 -0.00151 D31 -0.00349 0.00000 -0.00013 0.00011 -0.00002 -0.00351 D32 3.14149 0.00000 -0.00008 0.00009 0.00000 3.14150 D33 3.13869 0.00000 -0.00005 0.00002 -0.00003 3.13865 D34 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00048 D35 0.00310 0.00000 0.00001 0.00004 0.00006 0.00316 D36 -3.13762 0.00000 0.00006 -0.00000 0.00006 -3.13756 D37 3.14132 0.00000 -0.00003 0.00006 0.00003 3.14136 D38 0.00060 0.00000 0.00002 0.00002 0.00004 0.00064 D39 3.13056 0.00000 0.00011 -0.00001 0.00010 3.13066 D40 -0.02616 -0.00000 -0.00003 -0.00001 -0.00005 -0.02621 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003428 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-1.463783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002458 -0.037630 0.002476 2 6 0 0.012407 -0.014911 1.503417 3 8 0 1.306627 0.047443 1.960722 4 6 0 1.517148 0.127292 3.331913 5 6 0 1.399221 1.327004 4.046416 6 6 0 1.694360 1.307441 5.415492 7 6 0 2.101444 0.147028 6.051333 8 6 0 2.219405 -1.031584 5.321106 9 6 0 1.925266 -1.038040 3.965050 10 1 0 2.006279 -1.943625 3.377814 11 1 0 2.536954 -1.947069 5.805485 12 1 0 2.326284 0.160465 7.110289 13 1 0 1.594352 2.235693 5.961780 14 6 0 0.986632 2.646774 3.491489 15 8 0 0.835892 2.684706 2.146200 16 1 0 0.560028 3.592362 1.941958 17 8 0 0.809587 3.630609 4.170003 18 8 0 -0.940625 -0.050692 2.227847 19 1 0 -1.023735 -0.162189 -0.347856 20 1 0 0.410871 0.899601 -0.374743 21 1 0 0.626514 -0.847664 -0.370118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501186 0.000000 3 O 2.357047 1.374053 0.000000 4 C 3.663544 2.372313 1.389554 0.000000 5 C 4.492258 3.192309 2.448667 1.401332 0.000000 6 C 5.830021 4.458914 3.697751 2.401136 1.400664 7 C 6.406964 5.007379 4.168303 2.781553 2.430053 8 C 5.849141 4.525396 3.645496 2.406874 2.803654 9 C 4.518732 3.281077 2.361846 1.387596 2.424207 10 H 4.365862 3.347959 2.542049 2.128392 3.393017 11 H 6.615852 5.349240 4.502664 3.385489 3.886942 12 H 7.482199 6.068097 5.250763 3.864185 3.406990 13 H 6.575037 5.238776 4.569429 3.371574 2.128946 14 C 4.511933 3.462097 3.033507 2.579671 1.489954 15 O 3.565038 2.894690 2.685358 2.900067 2.402397 16 H 4.153893 3.674864 3.622736 3.854188 3.203878 17 O 5.611032 4.586501 4.238756 3.671004 2.381079 18 O 2.415079 1.197644 2.265199 2.700239 3.268045 19 H 1.086855 2.126615 3.286954 4.481137 5.234313 20 H 1.091576 2.126638 2.642527 3.944567 4.550402 21 H 1.091140 2.140265 2.587776 3.930496 4.983174 6 7 8 9 10 6 C 0.000000 7 C 1.384403 0.000000 8 C 2.399086 1.391500 0.000000 9 C 2.767377 2.405826 1.387604 0.000000 10 H 3.849526 3.395230 2.157226 1.082356 0.000000 11 H 3.384360 2.152986 1.083316 2.141891 2.484998 12 H 2.141780 1.082645 2.152576 3.389655 4.296623 13 H 1.081704 2.151205 3.387661 3.848865 4.930848 14 C 2.448771 3.747578 4.289235 3.831859 4.703654 15 O 3.649944 4.826127 5.079856 4.284132 4.930327 16 H 4.309642 5.579719 5.962638 5.234253 5.899193 17 O 2.780500 4.164570 5.004865 4.804480 5.756016 18 O 4.353016 4.890024 4.529480 3.493718 3.686443 19 H 6.539421 7.128252 6.588697 5.297630 5.122023 20 H 5.944787 6.687217 6.280363 4.988151 4.971011 21 H 6.265624 6.663322 5.912796 4.529535 4.141482 11 12 13 14 15 11 H 0.000000 12 H 2.487689 0.000000 13 H 4.290504 2.482210 0.000000 14 C 5.372287 4.590437 2.576945 0.000000 15 O 6.143071 5.765001 3.916060 1.354239 0.000000 16 H 7.037072 6.450522 4.366846 1.864719 0.970390 17 O 6.063753 4.794534 2.402522 1.208163 2.234100 18 O 5.337537 5.878395 5.059241 3.547877 3.262680 19 H 7.329933 8.182338 7.239870 5.164534 4.217029 20 H 7.128744 7.761497 6.583106 4.281573 3.118075 21 H 6.557175 7.737056 7.108919 5.220420 4.342042 16 17 18 19 20 16 H 0.000000 17 O 2.242304 0.000000 18 O 3.950384 4.515218 0.000000 19 H 4.674206 6.177170 2.579454 0.000000 20 H 3.555322 5.317151 3.082706 1.784997 0.000000 21 H 5.006390 6.379744 3.136959 1.787091 1.760528 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.422142 -0.724191 -0.239799 2 6 0 -2.034618 -0.683626 0.331771 3 8 0 -1.106650 -0.776593 -0.677315 4 6 0 0.239931 -0.705386 -0.341892 5 6 0 0.895194 0.509034 -0.097875 6 6 0 2.269205 0.471061 0.171405 7 6 0 2.970540 -0.722435 0.187754 8 6 0 2.301594 -1.916132 -0.064974 9 6 0 0.939001 -1.903927 -0.326957 10 1 0 0.397189 -2.820253 -0.522610 11 1 0 2.837614 -2.857497 -0.055538 12 1 0 4.033014 -0.723033 0.395766 13 1 0 2.766762 1.411696 0.365641 14 6 0 0.271989 1.862392 -0.096560 15 8 0 -1.023126 1.900954 -0.490457 16 1 0 -1.285436 2.833079 -0.427270 17 8 0 0.863174 2.869502 0.213100 18 8 0 -1.741276 -0.591062 1.489239 19 1 0 -4.147477 -0.725455 0.569609 20 1 0 -3.573615 0.149311 -0.876656 21 1 0 -3.549187 -1.610992 -0.862720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1246749 0.7512965 0.5000103 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.5994554315 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 0.000003 -0.000200 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -648.903535578 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0037 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 -0.000008491 0.000002354 -0.000002729 2 6 0.000069954 0.000005657 -0.000008746 3 8 -0.000040519 -0.000001202 -0.000019478 4 6 0.000004506 -0.000009628 0.000025919 5 6 -0.000001510 0.000019167 -0.000000444 6 6 0.000003228 0.000000318 -0.000001398 7 6 -0.000001044 -0.000005222 -0.000004899 8 6 -0.000000560 0.000008382 0.000006412 9 6 -0.000003880 0.000003983 -0.000012074 10 1 -0.000001596 0.000000725 0.000002534 11 1 -0.000001673 0.000001055 0.000000266 12 1 0.000000729 0.000000860 -0.000001158 13 1 -0.000000723 -0.000000351 -0.000001282 14 6 0.000008423 -0.000043556 -0.000017046 15 8 0.000004649 -0.000000105 0.000000874 16 1 -0.000000574 0.000004218 0.000000559 17 8 -0.000007142 0.000022021 0.000013588 18 8 -0.000025762 -0.000002718 0.000016288 19 1 0.000001024 -0.000001328 0.000000709 20 1 0.000002189 -0.000002170 0.000001315 21 1 -0.000001229 -0.000002461 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069954 RMS 0.000014151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037939 RMS 0.000006773 Search for a local minimum. Step number 14 out of a maximum of 103 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 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -5.98D-08 DEPred=-1.46D-08 R= 4.09D+00 Trust test= 4.09D+00 RLast= 3.34D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00127 0.01035 0.01710 0.02006 Eigenvalues --- 0.02111 0.02124 0.02150 0.02165 0.02181 Eigenvalues --- 0.02184 0.02229 0.02265 0.02821 0.04818 Eigenvalues --- 0.06898 0.07168 0.07516 0.15855 0.15996 Eigenvalues --- 0.16000 0.16005 0.16016 0.16065 0.16241 Eigenvalues --- 0.16553 0.22007 0.22488 0.23672 0.24667 Eigenvalues --- 0.24807 0.25024 0.25123 0.25851 0.28352 Eigenvalues --- 0.32001 0.32850 0.34247 0.34356 0.34876 Eigenvalues --- 0.35252 0.35331 0.35427 0.35549 0.38076 Eigenvalues --- 0.41991 0.44486 0.46210 0.46411 0.47082 Eigenvalues --- 0.49019 0.52285 0.53445 0.54537 0.56548 Eigenvalues --- 0.98212 1.09185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.46137622D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.42929 -1.42929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00111563 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83683 0.00000 -0.00000 0.00000 -0.00000 2.83683 R2 2.05386 -0.00000 0.00000 -0.00000 0.00000 2.05386 R3 2.06278 -0.00000 -0.00001 0.00000 -0.00001 2.06277 R4 2.06196 0.00000 0.00001 0.00000 0.00001 2.06197 R5 2.59658 -0.00004 0.00013 -0.00011 0.00001 2.59660 R6 2.26322 0.00003 -0.00004 0.00004 -0.00000 2.26322 R7 2.62588 0.00001 -0.00004 0.00004 0.00000 2.62588 R8 2.64813 -0.00000 -0.00001 -0.00001 -0.00002 2.64811 R9 2.62218 -0.00001 0.00004 -0.00003 0.00001 2.62218 R10 2.64687 -0.00000 -0.00000 -0.00001 -0.00001 2.64686 R11 2.81561 -0.00002 0.00008 -0.00006 0.00002 2.81563 R12 2.61614 -0.00000 0.00001 -0.00000 0.00000 2.61615 R13 2.04412 -0.00000 0.00000 -0.00000 0.00000 2.04413 R14 2.62955 -0.00001 0.00001 -0.00001 -0.00000 2.62955 R15 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R16 2.62219 0.00000 -0.00001 0.00001 -0.00000 2.62219 R17 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 R18 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 R19 2.55914 -0.00000 0.00004 -0.00001 0.00002 2.55916 R20 2.28310 0.00003 -0.00006 0.00003 -0.00003 2.28306 R21 1.83377 0.00000 -0.00000 0.00000 0.00000 1.83377 A1 1.91062 0.00000 0.00001 -0.00001 0.00001 1.91063 A2 1.90580 -0.00000 0.00007 -0.00001 0.00006 1.90586 A3 1.92511 -0.00000 -0.00007 0.00000 -0.00007 1.92504 A4 1.92071 0.00000 0.00005 0.00000 0.00006 1.92076 A5 1.92464 -0.00000 -0.00005 0.00000 -0.00005 1.92460 A6 1.87668 0.00000 -0.00001 0.00000 -0.00000 1.87667 A7 1.92067 0.00001 -0.00007 0.00005 -0.00003 1.92064 A8 2.20987 -0.00001 0.00007 -0.00006 0.00001 2.20988 A9 2.15264 -0.00000 -0.00000 0.00001 0.00001 2.15265 A10 2.06431 0.00000 0.00006 0.00000 0.00006 2.06437 A11 2.14074 -0.00000 0.00014 -0.00005 0.00009 2.14083 A12 2.03371 -0.00000 -0.00010 0.00002 -0.00008 2.03363 A13 2.10725 0.00000 -0.00004 0.00003 -0.00001 2.10724 A14 2.05860 -0.00000 0.00002 -0.00000 0.00002 2.05862 A15 2.20401 -0.00000 0.00001 -0.00001 -0.00000 2.20401 A16 2.02058 0.00000 -0.00003 0.00001 -0.00001 2.02056 A17 2.12069 -0.00000 0.00001 -0.00001 -0.00001 2.12069 A18 2.05124 0.00000 0.00001 0.00001 0.00001 2.05125 A19 2.11125 0.00000 -0.00002 0.00001 -0.00001 2.11125 A20 2.08733 0.00000 -0.00001 0.00001 -0.00000 2.08733 A21 2.09428 -0.00000 0.00001 -0.00001 0.00001 2.09429 A22 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A23 2.09303 0.00000 -0.00001 0.00001 0.00000 2.09303 A24 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A25 2.08882 -0.00000 0.00001 -0.00000 0.00000 2.08882 A26 2.09942 -0.00000 0.00002 -0.00003 -0.00000 2.09942 A27 2.06817 0.00000 -0.00003 0.00002 -0.00001 2.06816 A28 2.11559 0.00000 0.00001 0.00000 0.00001 2.11561 A29 2.01044 0.00001 -0.00009 0.00002 -0.00007 2.01037 A30 2.15642 -0.00000 0.00005 -0.00003 0.00002 2.15644 A31 2.11621 -0.00001 0.00003 0.00002 0.00005 2.11626 A32 1.84100 -0.00000 0.00006 -0.00006 0.00001 1.84101 D1 3.06791 -0.00000 0.00087 -0.00004 0.00083 3.06874 D2 -0.06799 0.00000 0.00098 -0.00005 0.00093 -0.06706 D3 -1.11151 0.00000 0.00098 -0.00004 0.00094 -1.11058 D4 2.03577 0.00000 0.00109 -0.00006 0.00103 2.03681 D5 0.94716 0.00000 0.00097 -0.00004 0.00093 0.94809 D6 -2.18874 0.00000 0.00108 -0.00006 0.00102 -2.18771 D7 3.10025 0.00000 0.00004 0.00005 0.00009 3.10034 D8 -0.04681 0.00000 -0.00007 0.00007 -0.00000 -0.04681 D9 -1.39958 0.00000 0.00176 -0.00034 0.00142 -1.39816 D10 1.80026 0.00000 0.00159 -0.00024 0.00134 1.80161 D11 -3.09035 0.00000 -0.00026 0.00012 -0.00014 -3.09049 D12 0.04973 0.00000 -0.00025 0.00018 -0.00007 0.04966 D13 -0.00940 0.00000 -0.00009 0.00002 -0.00006 -0.00946 D14 3.13068 0.00000 -0.00007 0.00008 0.00001 3.13069 D15 3.08799 -0.00000 0.00015 -0.00010 0.00005 3.08804 D16 -0.05446 -0.00000 0.00014 -0.00010 0.00004 -0.05442 D17 0.00345 -0.00000 -0.00002 -0.00001 -0.00003 0.00342 D18 -3.13900 -0.00000 -0.00003 -0.00001 -0.00004 -3.13904 D19 0.00909 0.00000 0.00014 -0.00003 0.00012 0.00920 D20 -3.13425 0.00000 0.00011 0.00001 0.00012 -3.13413 D21 -3.13115 -0.00000 0.00013 -0.00008 0.00005 -3.13110 D22 0.00870 -0.00000 0.00009 -0.00004 0.00005 0.00875 D23 -0.11061 -0.00000 -0.00175 -0.00024 -0.00199 -0.11260 D24 3.04665 -0.00000 -0.00154 -0.00026 -0.00180 3.04484 D25 3.02949 -0.00000 -0.00174 -0.00018 -0.00192 3.02757 D26 -0.09643 -0.00000 -0.00153 -0.00020 -0.00173 -0.09816 D27 -0.00274 -0.00000 -0.00009 0.00001 -0.00008 -0.00282 D28 3.13828 -0.00000 -0.00007 -0.00001 -0.00008 3.13821 D29 3.14065 -0.00000 -0.00005 -0.00003 -0.00008 3.14058 D30 -0.00151 -0.00000 -0.00003 -0.00005 -0.00008 -0.00159 D31 -0.00351 0.00000 -0.00002 0.00001 -0.00002 -0.00353 D32 3.14150 0.00000 0.00001 0.00002 0.00003 3.14152 D33 3.13865 0.00000 -0.00005 0.00003 -0.00002 3.13863 D34 0.00048 0.00000 -0.00002 0.00004 0.00003 0.00050 D35 0.00316 0.00000 0.00008 -0.00001 0.00007 0.00323 D36 -3.13756 0.00000 0.00009 -0.00000 0.00009 -3.13748 D37 3.14136 0.00000 0.00005 -0.00002 0.00003 3.14138 D38 0.00064 0.00000 0.00006 -0.00002 0.00004 0.00068 D39 3.13066 -0.00000 0.00014 -0.00003 0.00010 3.13076 D40 -0.02621 -0.00000 -0.00007 -0.00001 -0.00008 -0.02629 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005176 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-1.730695D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002595 -0.037529 0.002540 2 6 0 0.012229 -0.014196 1.503471 3 8 0 1.306514 0.046969 1.960778 4 6 0 1.517180 0.127058 3.331934 5 6 0 1.398941 1.326743 4.046412 6 6 0 1.694111 1.307310 5.415476 7 6 0 2.101661 0.147058 6.051316 8 6 0 2.219978 -1.031528 5.321107 9 6 0 1.925707 -1.038129 3.965081 10 1 0 2.006912 -1.943712 3.377868 11 1 0 2.537869 -1.946893 5.805489 12 1 0 2.326585 0.160599 7.110253 13 1 0 1.593751 2.235523 5.961768 14 6 0 0.985889 2.646377 3.491479 15 8 0 0.837388 2.684766 2.145942 16 1 0 0.560999 3.592249 1.941630 17 8 0 0.806848 3.629713 4.170161 18 8 0 -0.940857 -0.048749 2.227887 19 1 0 -1.024083 -0.160302 -0.347804 20 1 0 0.412622 0.898686 -0.375116 21 1 0 0.624804 -0.848998 -0.369600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501186 0.000000 3 O 2.357032 1.374061 0.000000 4 C 3.663560 2.372363 1.389555 0.000000 5 C 4.492042 3.191807 2.448721 1.401321 0.000000 6 C 5.829861 4.458574 3.697787 2.401134 1.400657 7 C 6.407001 5.007457 4.168307 2.781557 2.430044 8 C 5.849360 4.525866 3.645461 2.406877 2.803639 9 C 4.518992 3.281670 2.361794 1.387599 2.424194 10 H 4.366291 3.348904 2.541951 2.128388 3.393001 11 H 6.616181 5.349910 4.502614 3.385492 3.886927 12 H 7.482240 6.068179 5.250767 3.864189 3.406984 13 H 6.574761 5.238211 4.569486 3.371574 2.128949 14 C 4.511446 3.461045 3.033607 2.579669 1.489965 15 O 3.565198 2.894486 2.685580 2.900097 2.402364 16 H 4.153673 3.674177 3.622867 3.854189 3.203868 17 O 5.610074 4.584836 4.238761 3.670938 2.381084 18 O 2.415085 1.197642 2.265212 2.700329 3.267057 19 H 1.086855 2.126619 3.286973 4.481190 5.233687 20 H 1.091571 2.126678 2.642132 3.944322 4.550380 21 H 1.091146 2.140219 2.588078 3.930697 4.983402 6 7 8 9 10 6 C 0.000000 7 C 1.384405 0.000000 8 C 2.399085 1.391499 0.000000 9 C 2.767376 2.405827 1.387603 0.000000 10 H 3.849524 3.395235 2.157232 1.082356 0.000000 11 H 3.384358 2.152984 1.083316 2.141891 2.485009 12 H 2.141785 1.082645 2.152574 3.389654 4.296627 13 H 1.081705 2.151204 3.387659 3.848864 4.930846 14 C 2.448763 3.747574 4.289231 3.831859 4.703649 15 O 3.649823 4.826002 5.079771 4.284117 4.930339 16 H 4.309581 5.579651 5.962582 5.234232 5.899179 17 O 2.780575 4.164634 5.004876 4.804441 5.755949 18 O 4.352318 4.890181 4.530424 3.494840 3.688182 19 H 6.538949 7.128358 6.589349 5.298379 5.123292 20 H 5.944757 6.687064 6.280065 4.987785 4.970501 21 H 6.265795 6.663438 5.912871 4.529634 4.141515 11 12 13 14 15 11 H 0.000000 12 H 2.487684 0.000000 13 H 4.290500 2.482212 0.000000 14 C 5.372282 4.590434 2.576941 0.000000 15 O 6.142979 5.764851 3.915920 1.354251 0.000000 16 H 7.037011 6.450440 4.366783 1.864735 0.970391 17 O 6.063767 4.794632 2.402673 1.208145 2.234126 18 O 5.338888 5.878562 5.058063 3.545803 3.262051 19 H 7.330923 8.182454 7.239042 5.163093 4.216427 20 H 7.128386 7.761364 6.583183 4.281777 3.118692 21 H 6.557204 7.737154 7.109104 5.220724 4.342883 16 17 18 19 20 16 H 0.000000 17 O 2.242364 0.000000 18 O 3.948972 4.511982 0.000000 19 H 4.672861 6.174830 2.579449 0.000000 20 H 3.555925 5.317280 3.083045 1.785028 0.000000 21 H 5.007048 6.379767 3.136660 1.787067 1.760526 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421725 -0.725993 -0.239309 2 6 0 -2.034203 -0.683830 0.332149 3 8 0 -1.106242 -0.777992 -0.676842 4 6 0 0.240349 -0.705715 -0.341678 5 6 0 0.894853 0.509168 -0.097988 6 6 0 2.268899 0.472154 0.171210 7 6 0 2.971032 -0.720873 0.187658 8 6 0 2.302845 -1.915053 -0.064795 9 6 0 0.940207 -1.903798 -0.326583 10 1 0 0.398954 -2.820516 -0.521944 11 1 0 2.839488 -2.856062 -0.055255 12 1 0 4.033533 -0.720736 0.395534 13 1 0 2.765846 1.413141 0.365305 14 6 0 0.270764 1.862131 -0.096860 15 8 0 -1.023723 1.900012 -0.492922 16 1 0 -1.286784 2.831924 -0.429699 17 8 0 0.860802 2.869447 0.214243 18 8 0 -1.740855 -0.589337 1.489459 19 1 0 -4.147058 -0.725443 0.570101 20 1 0 -3.573370 0.145878 -0.878349 21 1 0 -3.548587 -1.614378 -0.860016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1248258 0.7512858 0.5000767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.6135612601 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000186 0.000006 -0.000244 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -648.903535649 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0037 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 -0.000008914 0.000002573 -0.000002651 2 6 0.000075704 0.000000891 -0.000008106 3 8 -0.000046295 0.000002629 -0.000016213 4 6 0.000009890 -0.000016326 0.000020608 5 6 -0.000005900 0.000033009 0.000001440 6 6 0.000001989 -0.000003159 0.000001278 7 6 0.000000554 -0.000006298 -0.000005315 8 6 -0.000001220 0.000007901 0.000009173 9 6 -0.000005626 0.000005266 -0.000014127 10 1 -0.000001073 0.000000414 0.000002957 11 1 -0.000001079 0.000000955 -0.000000032 12 1 0.000000068 0.000000983 -0.000000845 13 1 -0.000000424 -0.000000231 -0.000002114 14 6 0.000014457 -0.000065488 -0.000026699 15 8 0.000001248 0.000004944 0.000004986 16 1 -0.000000090 0.000003245 -0.000000290 17 8 -0.000008422 0.000034451 0.000017641 18 8 -0.000026516 -0.000000653 0.000016070 19 1 0.000001459 -0.000001254 0.000001203 20 1 0.000001519 -0.000002018 0.000000710 21 1 -0.000001329 -0.000001835 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075704 RMS 0.000017159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041840 RMS 0.000008007 Search for a local minimum. Step number 15 out of a maximum of 103 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.07D-08 DEPred=-1.73D-08 R= 4.09D+00 Trust test= 4.09D+00 RLast= 4.82D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00103 0.00912 0.01712 0.02002 Eigenvalues --- 0.02110 0.02124 0.02146 0.02165 0.02179 Eigenvalues --- 0.02184 0.02235 0.02264 0.02849 0.04837 Eigenvalues --- 0.06899 0.07171 0.07515 0.15839 0.15988 Eigenvalues --- 0.16000 0.16007 0.16008 0.16067 0.16217 Eigenvalues --- 0.16559 0.22005 0.22225 0.23516 0.24618 Eigenvalues --- 0.24803 0.25017 0.25087 0.25978 0.28877 Eigenvalues --- 0.32007 0.33292 0.34249 0.34355 0.34913 Eigenvalues --- 0.35253 0.35331 0.35427 0.35555 0.38253 Eigenvalues --- 0.42009 0.44504 0.44631 0.46431 0.46850 Eigenvalues --- 0.49213 0.51058 0.52929 0.53990 0.54712 Eigenvalues --- 0.99821 1.02763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.22063799D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74557 -0.74557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076559 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83683 0.00000 -0.00000 0.00001 0.00001 2.83684 R2 2.05386 -0.00000 0.00000 -0.00000 -0.00000 2.05385 R3 2.06277 -0.00000 -0.00001 -0.00000 -0.00001 2.06276 R4 2.06197 0.00000 0.00001 0.00001 0.00001 2.06198 R5 2.59660 -0.00004 0.00001 -0.00010 -0.00008 2.59651 R6 2.26322 0.00003 -0.00000 0.00003 0.00003 2.26325 R7 2.62588 0.00001 0.00000 0.00003 0.00004 2.62592 R8 2.64811 0.00000 -0.00001 0.00000 -0.00001 2.64810 R9 2.62218 -0.00001 0.00001 -0.00002 -0.00002 2.62216 R10 2.64686 -0.00000 -0.00001 -0.00000 -0.00001 2.64685 R11 2.81563 -0.00002 0.00002 -0.00004 -0.00002 2.81561 R12 2.61615 -0.00000 0.00000 0.00000 0.00000 2.61615 R13 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04412 R14 2.62955 -0.00001 -0.00000 -0.00001 -0.00001 2.62954 R15 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R16 2.62219 0.00000 -0.00000 0.00001 0.00001 2.62220 R17 2.04717 -0.00000 -0.00000 -0.00000 -0.00000 2.04717 R18 2.04536 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R19 2.55916 -0.00001 0.00002 -0.00002 0.00000 2.55917 R20 2.28306 0.00004 -0.00002 0.00003 0.00001 2.28307 R21 1.83377 0.00000 0.00000 0.00001 0.00001 1.83378 A1 1.91063 -0.00000 0.00000 -0.00001 -0.00000 1.91063 A2 1.90586 -0.00000 0.00004 0.00002 0.00006 1.90592 A3 1.92504 -0.00000 -0.00005 -0.00002 -0.00007 1.92497 A4 1.92076 0.00000 0.00004 0.00002 0.00007 1.92083 A5 1.92460 -0.00000 -0.00003 -0.00002 -0.00005 1.92454 A6 1.87667 0.00000 -0.00000 -0.00000 -0.00000 1.87667 A7 1.92064 0.00001 -0.00002 0.00005 0.00003 1.92067 A8 2.20988 -0.00001 0.00001 -0.00004 -0.00003 2.20984 A9 2.15265 -0.00000 0.00001 -0.00000 0.00001 2.15266 A10 2.06437 0.00000 0.00004 -0.00000 0.00004 2.06441 A11 2.14083 -0.00001 0.00007 -0.00006 0.00001 2.14084 A12 2.03363 0.00000 -0.00006 0.00003 -0.00003 2.03360 A13 2.10724 0.00001 -0.00001 0.00003 0.00002 2.10726 A14 2.05862 -0.00000 0.00001 -0.00001 -0.00000 2.05861 A15 2.20401 -0.00001 -0.00000 -0.00002 -0.00002 2.20399 A16 2.02056 0.00001 -0.00001 0.00003 0.00002 2.02058 A17 2.12069 -0.00000 -0.00000 -0.00001 -0.00001 2.12068 A18 2.05125 -0.00000 0.00001 -0.00000 0.00001 2.05126 A19 2.11125 0.00000 -0.00001 0.00001 0.00000 2.11125 A20 2.08733 0.00000 -0.00000 0.00001 0.00000 2.08733 A21 2.09429 -0.00000 0.00000 -0.00000 0.00000 2.09429 A22 2.10157 -0.00000 -0.00000 -0.00000 -0.00001 2.10157 A23 2.09303 0.00000 0.00000 0.00000 0.00001 2.09304 A24 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10132 A25 2.08882 -0.00000 0.00000 -0.00000 -0.00000 2.08882 A26 2.09942 -0.00000 -0.00000 -0.00002 -0.00002 2.09940 A27 2.06816 0.00000 -0.00001 0.00002 0.00001 2.06817 A28 2.11561 0.00000 0.00001 -0.00000 0.00001 2.11561 A29 2.01037 0.00001 -0.00005 0.00005 -0.00000 2.01037 A30 2.15644 -0.00000 0.00001 -0.00001 0.00000 2.15644 A31 2.11626 -0.00001 0.00004 -0.00004 -0.00000 2.11626 A32 1.84101 -0.00000 0.00001 -0.00001 -0.00000 1.84100 D1 3.06874 0.00000 0.00062 0.00030 0.00091 3.06965 D2 -0.06706 -0.00000 0.00069 0.00030 0.00099 -0.06608 D3 -1.11058 0.00000 0.00070 0.00033 0.00103 -1.10954 D4 2.03681 0.00000 0.00077 0.00033 0.00110 2.03791 D5 0.94809 0.00000 0.00069 0.00034 0.00103 0.94912 D6 -2.18771 0.00000 0.00076 0.00033 0.00110 -2.18662 D7 3.10034 0.00000 0.00007 0.00008 0.00015 3.10049 D8 -0.04681 0.00000 -0.00000 0.00008 0.00008 -0.04673 D9 -1.39816 0.00000 0.00106 -0.00036 0.00070 -1.39746 D10 1.80161 -0.00000 0.00100 -0.00037 0.00063 1.80223 D11 -3.09049 -0.00000 -0.00011 0.00005 -0.00006 -3.09055 D12 0.04966 0.00000 -0.00005 0.00011 0.00006 0.04972 D13 -0.00946 0.00000 -0.00005 0.00006 0.00001 -0.00945 D14 3.13069 0.00000 0.00001 0.00012 0.00013 3.13082 D15 3.08804 -0.00000 0.00004 -0.00003 0.00000 3.08804 D16 -0.05442 -0.00000 0.00003 -0.00003 0.00000 -0.05442 D17 0.00342 -0.00000 -0.00002 -0.00004 -0.00006 0.00336 D18 -3.13904 -0.00000 -0.00003 -0.00003 -0.00007 -3.13911 D19 0.00920 0.00000 0.00009 -0.00002 0.00006 0.00927 D20 -3.13413 0.00000 0.00009 -0.00001 0.00008 -3.13405 D21 -3.13110 -0.00000 0.00004 -0.00008 -0.00004 -3.13114 D22 0.00875 -0.00000 0.00004 -0.00007 -0.00003 0.00872 D23 -0.11260 -0.00000 -0.00148 0.00009 -0.00139 -0.11400 D24 3.04484 -0.00000 -0.00134 0.00005 -0.00129 3.04355 D25 3.02757 -0.00000 -0.00143 0.00015 -0.00128 3.02630 D26 -0.09816 -0.00000 -0.00129 0.00012 -0.00118 -0.09934 D27 -0.00282 -0.00000 -0.00006 -0.00003 -0.00008 -0.00290 D28 3.13821 -0.00000 -0.00006 -0.00001 -0.00007 3.13814 D29 3.14058 -0.00000 -0.00006 -0.00004 -0.00010 3.14048 D30 -0.00159 -0.00000 -0.00006 -0.00002 -0.00008 -0.00167 D31 -0.00353 0.00000 -0.00001 0.00004 0.00003 -0.00350 D32 3.14152 0.00000 0.00002 0.00003 0.00005 3.14157 D33 3.13863 0.00000 -0.00001 0.00003 0.00001 3.13865 D34 0.00050 0.00000 0.00002 0.00001 0.00003 0.00054 D35 0.00323 0.00000 0.00005 -0.00001 0.00004 0.00327 D36 -3.13748 0.00000 0.00006 -0.00002 0.00005 -3.13743 D37 3.14138 0.00000 0.00002 0.00000 0.00002 3.14141 D38 0.00068 0.00000 0.00003 -0.00000 0.00003 0.00071 D39 3.13076 -0.00000 0.00008 -0.00004 0.00004 3.13080 D40 -0.02629 0.00000 -0.00006 -0.00000 -0.00006 -0.02635 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003587 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-1.110325D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002656 -0.037507 0.002571 2 6 0 0.012199 -0.013785 1.503499 3 8 0 1.306467 0.046804 1.960794 4 6 0 1.517220 0.126966 3.331952 5 6 0 1.398801 1.326630 4.046421 6 6 0 1.694005 1.307253 5.415473 7 6 0 2.101832 0.147078 6.051284 8 6 0 2.220300 -1.031488 5.321079 9 6 0 1.925937 -1.038158 3.965071 10 1 0 2.007215 -1.943739 3.377869 11 1 0 2.538364 -1.946796 5.805454 12 1 0 2.326839 0.160663 7.110201 13 1 0 1.593439 2.235431 5.961785 14 6 0 0.985384 2.646141 3.491498 15 8 0 0.838351 2.684890 2.145809 16 1 0 0.561545 3.592253 1.941505 17 8 0 0.804950 3.629136 4.170312 18 8 0 -0.940933 -0.047706 2.227914 19 1 0 -1.024321 -0.158894 -0.347738 20 1 0 0.414019 0.897925 -0.375405 21 1 0 0.623496 -0.850082 -0.369276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501189 0.000000 3 O 2.357021 1.374016 0.000000 4 C 3.663585 2.372370 1.389575 0.000000 5 C 4.491957 3.191525 2.448739 1.401315 0.000000 6 C 5.829798 4.458380 3.697800 2.401123 1.400651 7 C 6.407017 5.007473 4.168305 2.781536 2.430035 8 C 5.849450 4.526075 3.645453 2.406858 2.803629 9 C 4.519091 3.281931 2.361782 1.387589 2.424193 10 H 4.366456 3.349339 2.541931 2.128385 3.392999 11 H 6.616315 5.350220 4.502602 3.385474 3.886916 12 H 7.482261 6.068204 5.250764 3.864167 3.406975 13 H 6.574649 5.237901 4.569504 3.371565 2.128948 14 C 4.511187 3.460410 3.033596 2.579641 1.489954 15 O 3.565419 2.894466 2.685677 2.900133 2.402353 16 H 4.153667 3.673845 3.622911 3.854202 3.203860 17 O 5.609507 4.583800 4.238702 3.670882 2.381080 18 O 2.415082 1.197660 2.265192 2.700357 3.266515 19 H 1.086853 2.126619 3.286975 4.481213 5.233253 20 H 1.091566 2.126724 2.641722 3.944100 4.550399 21 H 1.091153 2.140179 2.588452 3.930962 4.983730 6 7 8 9 10 6 C 0.000000 7 C 1.384407 0.000000 8 C 2.399084 1.391492 0.000000 9 C 2.767384 2.405828 1.387607 0.000000 10 H 3.849530 3.395235 2.157238 1.082354 0.000000 11 H 3.384355 2.152975 1.083315 2.141892 2.485015 12 H 2.141787 1.082644 2.152564 3.389652 4.296624 13 H 1.081704 2.151206 3.387656 3.848871 4.930851 14 C 2.448764 3.747570 4.289212 3.831837 4.703621 15 O 3.649757 4.825930 5.079723 4.284115 4.930357 16 H 4.309541 5.579605 5.962547 5.234223 5.899179 17 O 2.780645 4.164695 5.004888 4.804412 5.755897 18 O 4.351936 4.890247 4.530883 3.495376 3.689027 19 H 6.538615 7.128389 6.589725 5.298816 5.124064 20 H 5.944760 6.686913 6.279746 4.987388 4.969949 21 H 6.266052 6.663588 5.912939 4.529712 4.141481 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.290494 2.482215 0.000000 14 C 5.372263 4.590438 2.576962 0.000000 15 O 6.142927 5.764764 3.915845 1.354252 0.000000 16 H 7.036972 6.450387 4.366741 1.864737 0.970396 17 O 6.063781 4.794726 2.402812 1.208149 2.234128 18 O 5.339555 5.878646 5.057425 3.544595 3.261851 19 H 7.331514 8.182497 7.238477 5.162061 4.215973 20 H 7.127994 7.761233 6.583307 4.282015 3.119266 21 H 6.557194 7.737285 7.109397 5.221123 4.343713 16 17 18 19 20 16 H 0.000000 17 O 2.242362 0.000000 18 O 3.948262 4.510009 0.000000 19 H 4.671906 6.173183 2.579400 0.000000 20 H 3.556576 5.317507 3.083404 1.785064 0.000000 21 H 5.007783 6.379984 3.136343 1.787038 1.760525 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421497 -0.727038 -0.238986 2 6 0 -2.033946 -0.683927 0.332339 3 8 0 -1.106029 -0.778707 -0.676574 4 6 0 0.240590 -0.705888 -0.341563 5 6 0 0.894683 0.509255 -0.098102 6 6 0 2.268751 0.472760 0.171020 7 6 0 2.971303 -0.720023 0.187539 8 6 0 2.303509 -1.914466 -0.064666 9 6 0 0.940835 -1.903731 -0.326315 10 1 0 0.399872 -2.820669 -0.521441 11 1 0 2.840478 -2.855287 -0.055022 12 1 0 4.033827 -0.719490 0.395291 13 1 0 2.765377 1.413937 0.365011 14 6 0 0.270075 1.861966 -0.097018 15 8 0 -1.023989 1.899534 -0.494492 16 1 0 -1.287470 2.831325 -0.431147 17 8 0 0.859406 2.869380 0.215122 18 8 0 -1.740584 -0.588365 1.489575 19 1 0 -4.146792 -0.725046 0.570454 20 1 0 -3.573161 0.143632 -0.879649 21 1 0 -3.548387 -1.616586 -0.858032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1249041 0.7512856 0.5001178 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.6224293514 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000105 0.000002 -0.000135 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -648.903535691 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0037 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 -0.000004852 0.000002019 -0.000000848 2 6 0.000041953 -0.000002663 -0.000002516 3 8 -0.000027937 0.000001457 -0.000004003 4 6 0.000007220 -0.000012668 0.000004216 5 6 -0.000007503 0.000030397 0.000003456 6 6 0.000000958 -0.000003614 0.000001374 7 6 0.000000705 -0.000003694 -0.000002820 8 6 -0.000000566 0.000003678 0.000007185 9 6 -0.000003542 0.000003930 -0.000009890 10 1 -0.000000550 -0.000000231 0.000002191 11 1 -0.000000428 0.000000507 0.000000045 12 1 -0.000000854 0.000001187 -0.000000050 13 1 -0.000000068 0.000000729 -0.000001683 14 6 0.000012115 -0.000049206 -0.000022611 15 8 -0.000001198 0.000005800 0.000003528 16 1 0.000001748 -0.000001452 0.000000463 17 8 -0.000004748 0.000026182 0.000014709 18 8 -0.000013254 0.000001165 0.000006472 19 1 0.000001365 -0.000000759 0.000001308 20 1 0.000000576 -0.000001710 -0.000000389 21 1 -0.000001140 -0.000001054 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049206 RMS 0.000011512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030584 RMS 0.000005287 Search for a local minimum. Step number 16 out of a maximum of 103 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.21D-08 DEPred=-1.11D-08 R= 3.79D+00 Trust test= 3.79D+00 RLast= 3.74D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00042 0.00104 0.00940 0.01712 0.02014 Eigenvalues --- 0.02110 0.02129 0.02150 0.02167 0.02178 Eigenvalues --- 0.02185 0.02241 0.02270 0.02859 0.04872 Eigenvalues --- 0.06900 0.07166 0.07522 0.15781 0.15965 Eigenvalues --- 0.16000 0.16003 0.16011 0.16087 0.16182 Eigenvalues --- 0.16563 0.21663 0.22010 0.23237 0.24507 Eigenvalues --- 0.24789 0.24990 0.25089 0.26039 0.28029 Eigenvalues --- 0.31956 0.33092 0.34251 0.34370 0.34937 Eigenvalues --- 0.35253 0.35333 0.35424 0.35545 0.38706 Eigenvalues --- 0.39596 0.42033 0.44553 0.46441 0.46704 Eigenvalues --- 0.48533 0.49333 0.53529 0.53714 0.55056 Eigenvalues --- 0.92502 1.00894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.23640178D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41099 -0.41099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027843 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83684 0.00000 0.00000 0.00000 0.00000 2.83684 R2 2.05385 -0.00000 -0.00000 -0.00000 -0.00000 2.05385 R3 2.06276 -0.00000 -0.00000 -0.00000 -0.00001 2.06275 R4 2.06198 -0.00000 0.00001 0.00000 0.00001 2.06199 R5 2.59651 -0.00002 -0.00003 -0.00004 -0.00008 2.59644 R6 2.26325 0.00001 0.00001 0.00001 0.00003 2.26328 R7 2.62592 0.00000 0.00001 0.00000 0.00002 2.62593 R8 2.64810 0.00001 -0.00001 0.00001 0.00001 2.64811 R9 2.62216 -0.00001 -0.00001 -0.00001 -0.00002 2.62214 R10 2.64685 -0.00000 -0.00000 -0.00000 -0.00000 2.64684 R11 2.81561 -0.00002 -0.00001 -0.00004 -0.00005 2.81555 R12 2.61615 0.00000 0.00000 0.00000 0.00000 2.61615 R13 2.04412 -0.00000 -0.00000 -0.00000 -0.00000 2.04412 R14 2.62954 -0.00000 -0.00001 -0.00001 -0.00001 2.62953 R15 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R16 2.62220 0.00000 0.00000 0.00001 0.00001 2.62221 R17 2.04717 -0.00000 -0.00000 -0.00000 -0.00000 2.04717 R18 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R19 2.55917 -0.00001 0.00000 -0.00001 -0.00001 2.55915 R20 2.28307 0.00003 0.00000 0.00003 0.00003 2.28310 R21 1.83378 -0.00000 0.00000 -0.00000 0.00000 1.83379 A1 1.91063 -0.00000 -0.00000 -0.00001 -0.00001 1.91061 A2 1.90592 0.00000 0.00003 0.00002 0.00005 1.90597 A3 1.92497 0.00000 -0.00003 -0.00001 -0.00004 1.92493 A4 1.92083 0.00000 0.00003 0.00002 0.00004 1.92087 A5 1.92454 -0.00000 -0.00002 -0.00002 -0.00004 1.92450 A6 1.87667 -0.00000 -0.00000 0.00000 -0.00000 1.87667 A7 1.92067 0.00001 0.00001 0.00002 0.00004 1.92070 A8 2.20984 -0.00001 -0.00001 -0.00002 -0.00004 2.20981 A9 2.15266 -0.00000 0.00000 -0.00000 0.00000 2.15266 A10 2.06441 0.00000 0.00002 0.00000 0.00002 2.06443 A11 2.14084 -0.00000 0.00000 -0.00003 -0.00002 2.14082 A12 2.03360 0.00000 -0.00001 0.00001 0.00000 2.03360 A13 2.10726 0.00000 0.00001 0.00001 0.00002 2.10728 A14 2.05861 -0.00000 -0.00000 -0.00001 -0.00001 2.05860 A15 2.20399 -0.00000 -0.00001 -0.00001 -0.00002 2.20397 A16 2.02058 0.00001 0.00001 0.00002 0.00003 2.02061 A17 2.12068 0.00000 -0.00000 0.00000 -0.00000 2.12067 A18 2.05126 -0.00000 0.00000 -0.00001 -0.00000 2.05125 A19 2.11125 0.00000 0.00000 0.00001 0.00001 2.11126 A20 2.08733 0.00000 0.00000 0.00000 0.00001 2.08734 A21 2.09429 -0.00000 0.00000 -0.00001 -0.00000 2.09429 A22 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A23 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A24 2.10132 0.00000 -0.00000 0.00000 0.00000 2.10132 A25 2.08882 -0.00000 -0.00000 -0.00000 -0.00000 2.08881 A26 2.09940 -0.00000 -0.00001 -0.00001 -0.00001 2.09939 A27 2.06817 0.00000 0.00001 0.00001 0.00002 2.06818 A28 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A29 2.01037 0.00001 -0.00000 0.00003 0.00003 2.01040 A30 2.15644 -0.00000 0.00000 -0.00001 -0.00001 2.15643 A31 2.11626 -0.00001 -0.00000 -0.00002 -0.00002 2.11624 A32 1.84100 -0.00000 -0.00000 -0.00002 -0.00002 1.84098 D1 3.06965 0.00000 0.00038 0.00023 0.00061 3.07026 D2 -0.06608 -0.00000 0.00041 0.00023 0.00063 -0.06545 D3 -1.10954 0.00000 0.00042 0.00026 0.00069 -1.10886 D4 2.03791 -0.00000 0.00045 0.00025 0.00071 2.03862 D5 0.94912 0.00000 0.00042 0.00027 0.00069 0.94980 D6 -2.18662 0.00000 0.00045 0.00026 0.00071 -2.18591 D7 3.10049 -0.00000 0.00006 0.00002 0.00008 3.10057 D8 -0.04673 0.00000 0.00003 0.00003 0.00006 -0.04667 D9 -1.39746 0.00000 0.00029 -0.00021 0.00007 -1.39739 D10 1.80223 0.00000 0.00026 -0.00020 0.00005 1.80229 D11 -3.09055 -0.00000 -0.00002 0.00002 -0.00001 -3.09056 D12 0.04972 -0.00000 0.00002 -0.00000 0.00002 0.04974 D13 -0.00945 -0.00000 0.00000 0.00000 0.00001 -0.00944 D14 3.13082 -0.00000 0.00005 -0.00001 0.00004 3.13086 D15 3.08804 0.00000 0.00000 -0.00001 -0.00001 3.08804 D16 -0.05442 0.00000 0.00000 -0.00001 -0.00001 -0.05443 D17 0.00336 -0.00000 -0.00003 0.00001 -0.00002 0.00333 D18 -3.13911 -0.00000 -0.00003 0.00000 -0.00002 -3.13913 D19 0.00927 0.00000 0.00003 -0.00002 0.00001 0.00928 D20 -3.13405 0.00000 0.00003 -0.00001 0.00002 -3.13404 D21 -3.13114 0.00000 -0.00002 0.00000 -0.00002 -3.13116 D22 0.00872 0.00000 -0.00001 0.00000 -0.00001 0.00871 D23 -0.11400 0.00000 -0.00057 0.00027 -0.00030 -0.11430 D24 3.04355 -0.00000 -0.00053 0.00024 -0.00029 3.04327 D25 3.02630 0.00000 -0.00052 0.00025 -0.00027 3.02603 D26 -0.09934 -0.00000 -0.00048 0.00023 -0.00026 -0.09960 D27 -0.00290 -0.00000 -0.00003 0.00001 -0.00002 -0.00292 D28 3.13814 0.00000 -0.00003 0.00001 -0.00001 3.13813 D29 3.14048 -0.00000 -0.00004 0.00001 -0.00003 3.14045 D30 -0.00167 0.00000 -0.00003 0.00001 -0.00002 -0.00169 D31 -0.00350 -0.00000 0.00001 -0.00000 0.00001 -0.00349 D32 3.14157 -0.00000 0.00002 -0.00001 0.00001 3.14158 D33 3.13865 -0.00000 0.00001 -0.00000 0.00000 3.13865 D34 0.00054 -0.00000 0.00001 -0.00001 0.00001 0.00054 D35 0.00327 0.00000 0.00002 -0.00001 0.00001 0.00328 D36 -3.13743 0.00000 0.00002 -0.00001 0.00001 -3.13742 D37 3.14141 0.00000 0.00001 -0.00000 0.00001 3.14142 D38 0.00071 0.00000 0.00001 0.00000 0.00001 0.00072 D39 3.13080 0.00000 0.00002 -0.00001 0.00001 3.13080 D40 -0.02635 0.00000 -0.00002 0.00002 -0.00001 -0.02636 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-3.863276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5012 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.374 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1977 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3896 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3876 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4007 -DE/DX = 0.0 ! ! R11 R(5,14) 1.49 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3844 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0817 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3915 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0826 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3876 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0833 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0824 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3543 -DE/DX = 0.0 ! ! R20 R(14,17) 1.2081 -DE/DX = 0.0 ! ! R21 R(15,16) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.4708 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2014 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.2926 -DE/DX = 0.0 ! ! A4 A(19,1,20) 110.0555 -DE/DX = 0.0 ! ! A5 A(19,1,21) 110.2681 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.5251 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0461 -DE/DX = 0.0 ! ! A8 A(1,2,18) 126.6147 -DE/DX = 0.0 ! ! A9 A(3,2,18) 123.3383 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2822 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.6611 -DE/DX = 0.0 ! ! A12 A(3,4,9) 116.5168 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.7373 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.9499 -DE/DX = 0.0 ! ! A15 A(4,5,14) 126.2792 -DE/DX = 0.0 ! ! A16 A(6,5,14) 115.7708 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.5059 -DE/DX = 0.0 ! ! A18 A(5,6,13) 117.5284 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.9657 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.5952 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.994 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.4108 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.9222 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.3969 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.6805 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.287 -DE/DX = 0.0 ! ! A27 A(4,9,10) 118.4973 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.2157 -DE/DX = 0.0 ! ! A29 A(5,14,15) 115.1857 -DE/DX = 0.0 ! ! A30 A(5,14,17) 123.5551 -DE/DX = 0.0 ! ! A31 A(15,14,17) 121.2528 -DE/DX = 0.0 ! ! A32 A(14,15,16) 105.4817 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 175.8782 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) -3.786 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -63.5721 -DE/DX = 0.0 ! ! D4 D(20,1,2,18) 116.7636 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 54.3803 -DE/DX = 0.0 ! ! D6 D(21,1,2,18) -125.284 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.645 -DE/DX = 0.0 ! ! D8 D(18,2,3,4) -2.6776 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -80.0686 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 103.2603 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -177.0756 -DE/DX = 0.0 ! ! D12 D(3,4,5,14) 2.8485 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -0.5413 -DE/DX = 0.0 ! ! D14 D(9,4,5,14) 179.3828 -DE/DX = 0.0 ! ! D15 D(3,4,9,8) 176.9318 -DE/DX = 0.0 ! ! D16 D(3,4,9,10) -3.118 -DE/DX = 0.0 ! ! D17 D(5,4,9,8) 0.1923 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -179.8575 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 0.5309 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) -179.5681 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) -179.4012 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) 0.4998 -DE/DX = 0.0 ! ! D23 D(4,5,14,15) -6.5315 -DE/DX = 0.0 ! ! D24 D(4,5,14,17) 174.3828 -DE/DX = 0.0 ! ! D25 D(6,5,14,15) 173.3941 -DE/DX = 0.0 ! ! D26 D(6,5,14,17) -5.6916 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.1661 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 179.8022 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.9362 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) -0.0954 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.2006 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 179.9989 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 179.8312 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0307 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.1874 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -179.7615 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.9894 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 0.0405 -DE/DX = 0.0 ! ! D39 D(5,14,15,16) 179.3815 -DE/DX = 0.0 ! ! D40 D(17,14,15,16) -1.5098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002656 -0.037507 0.002571 2 6 0 0.012199 -0.013785 1.503499 3 8 0 1.306467 0.046804 1.960794 4 6 0 1.517220 0.126966 3.331952 5 6 0 1.398801 1.326630 4.046421 6 6 0 1.694005 1.307253 5.415473 7 6 0 2.101832 0.147078 6.051284 8 6 0 2.220300 -1.031488 5.321079 9 6 0 1.925937 -1.038158 3.965071 10 1 0 2.007215 -1.943739 3.377869 11 1 0 2.538364 -1.946796 5.805454 12 1 0 2.326839 0.160663 7.110201 13 1 0 1.593439 2.235431 5.961785 14 6 0 0.985384 2.646141 3.491498 15 8 0 0.838351 2.684890 2.145809 16 1 0 0.561545 3.592253 1.941505 17 8 0 0.804950 3.629136 4.170312 18 8 0 -0.940933 -0.047706 2.227914 19 1 0 -1.024321 -0.158894 -0.347738 20 1 0 0.414019 0.897925 -0.375405 21 1 0 0.623496 -0.850082 -0.369276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501189 0.000000 3 O 2.357021 1.374016 0.000000 4 C 3.663585 2.372370 1.389575 0.000000 5 C 4.491957 3.191525 2.448739 1.401315 0.000000 6 C 5.829798 4.458380 3.697800 2.401123 1.400651 7 C 6.407017 5.007473 4.168305 2.781536 2.430035 8 C 5.849450 4.526075 3.645453 2.406858 2.803629 9 C 4.519091 3.281931 2.361782 1.387589 2.424193 10 H 4.366456 3.349339 2.541931 2.128385 3.392999 11 H 6.616315 5.350220 4.502602 3.385474 3.886916 12 H 7.482261 6.068204 5.250764 3.864167 3.406975 13 H 6.574649 5.237901 4.569504 3.371565 2.128948 14 C 4.511187 3.460410 3.033596 2.579641 1.489954 15 O 3.565419 2.894466 2.685677 2.900133 2.402353 16 H 4.153667 3.673845 3.622911 3.854202 3.203860 17 O 5.609507 4.583800 4.238702 3.670882 2.381080 18 O 2.415082 1.197660 2.265192 2.700357 3.266515 19 H 1.086853 2.126619 3.286975 4.481213 5.233253 20 H 1.091566 2.126724 2.641722 3.944100 4.550399 21 H 1.091153 2.140179 2.588452 3.930962 4.983730 6 7 8 9 10 6 C 0.000000 7 C 1.384407 0.000000 8 C 2.399084 1.391492 0.000000 9 C 2.767384 2.405828 1.387607 0.000000 10 H 3.849530 3.395235 2.157238 1.082354 0.000000 11 H 3.384355 2.152975 1.083315 2.141892 2.485015 12 H 2.141787 1.082644 2.152564 3.389652 4.296624 13 H 1.081704 2.151206 3.387656 3.848871 4.930851 14 C 2.448764 3.747570 4.289212 3.831837 4.703621 15 O 3.649757 4.825930 5.079723 4.284115 4.930357 16 H 4.309541 5.579605 5.962547 5.234223 5.899179 17 O 2.780645 4.164695 5.004888 4.804412 5.755897 18 O 4.351936 4.890247 4.530883 3.495376 3.689027 19 H 6.538615 7.128389 6.589725 5.298816 5.124064 20 H 5.944760 6.686913 6.279746 4.987388 4.969949 21 H 6.266052 6.663588 5.912939 4.529712 4.141481 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.290494 2.482215 0.000000 14 C 5.372263 4.590438 2.576962 0.000000 15 O 6.142927 5.764764 3.915845 1.354252 0.000000 16 H 7.036972 6.450387 4.366741 1.864737 0.970396 17 O 6.063781 4.794726 2.402812 1.208149 2.234128 18 O 5.339555 5.878646 5.057425 3.544595 3.261851 19 H 7.331514 8.182497 7.238477 5.162061 4.215973 20 H 7.127994 7.761233 6.583307 4.282015 3.119266 21 H 6.557194 7.737285 7.109397 5.221123 4.343713 16 17 18 19 20 16 H 0.000000 17 O 2.242362 0.000000 18 O 3.948262 4.510009 0.000000 19 H 4.671906 6.173183 2.579400 0.000000 20 H 3.556576 5.317507 3.083404 1.785064 0.000000 21 H 5.007783 6.379984 3.136343 1.787038 1.760525 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421497 -0.727038 -0.238986 2 6 0 -2.033946 -0.683927 0.332339 3 8 0 -1.106029 -0.778707 -0.676574 4 6 0 0.240590 -0.705888 -0.341563 5 6 0 0.894683 0.509255 -0.098102 6 6 0 2.268751 0.472760 0.171020 7 6 0 2.971303 -0.720023 0.187539 8 6 0 2.303509 -1.914466 -0.064666 9 6 0 0.940835 -1.903731 -0.326315 10 1 0 0.399872 -2.820669 -0.521441 11 1 0 2.840478 -2.855287 -0.055022 12 1 0 4.033827 -0.719490 0.395291 13 1 0 2.765377 1.413937 0.365011 14 6 0 0.270075 1.861966 -0.097018 15 8 0 -1.023989 1.899534 -0.494492 16 1 0 -1.287470 2.831325 -0.431147 17 8 0 0.859406 2.869380 0.215122 18 8 0 -1.740584 -0.588365 1.489575 19 1 0 -4.146792 -0.725046 0.570454 20 1 0 -3.573161 0.143632 -0.879649 21 1 0 -3.548387 -1.616586 -0.858032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1249041 0.7512856 0.5001178 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18526 -19.18281 -19.12501 -19.12242 -10.32063 Alpha occ. eigenvalues -- -10.31732 -10.26190 -10.21031 -10.20001 -10.19618 Alpha occ. eigenvalues -- -10.19446 -10.19151 -10.18945 -1.12967 -1.12151 Alpha occ. eigenvalues -- -1.04397 -1.03201 -0.88511 -0.79459 -0.78796 Alpha occ. eigenvalues -- -0.75238 -0.68495 -0.65403 -0.61669 -0.59516 Alpha occ. eigenvalues -- -0.53558 -0.51967 -0.50748 -0.50122 -0.48806 Alpha occ. eigenvalues -- -0.48535 -0.46711 -0.46353 -0.45307 -0.42700 Alpha occ. eigenvalues -- -0.42392 -0.41807 -0.40255 -0.38888 -0.37930 Alpha occ. eigenvalues -- -0.37569 -0.33907 -0.32885 -0.29932 -0.29599 Alpha occ. eigenvalues -- -0.28025 -0.27092 Alpha virt. eigenvalues -- -0.06955 -0.03157 -0.01028 -0.00572 0.00405 Alpha virt. eigenvalues -- 0.01185 0.02503 0.03068 0.03485 0.04197 Alpha virt. eigenvalues -- 0.04799 0.05257 0.05814 0.06040 0.06907 Alpha virt. eigenvalues -- 0.07413 0.08500 0.08971 0.09741 0.09865 Alpha virt. eigenvalues -- 0.10801 0.11630 0.11955 0.12470 0.13293 Alpha virt. eigenvalues -- 0.13700 0.14111 0.14451 0.15116 0.15779 Alpha virt. eigenvalues -- 0.16589 0.17247 0.17906 0.18231 0.18908 Alpha virt. eigenvalues -- 0.19247 0.19347 0.19699 0.20439 0.20735 Alpha virt. eigenvalues -- 0.21035 0.21808 0.22096 0.22164 0.22544 Alpha virt. eigenvalues -- 0.23769 0.23910 0.24691 0.24894 0.25915 Alpha virt. eigenvalues -- 0.26072 0.27134 0.27377 0.27703 0.28570 Alpha virt. eigenvalues -- 0.29311 0.30311 0.30470 0.31357 0.32208 Alpha virt. eigenvalues -- 0.32670 0.33050 0.33383 0.33709 0.34710 Alpha virt. eigenvalues -- 0.36005 0.36192 0.37077 0.38223 0.39502 Alpha virt. eigenvalues -- 0.39819 0.40412 0.42081 0.43497 0.45064 Alpha virt. eigenvalues -- 0.46044 0.46744 0.47465 0.49177 0.50045 Alpha virt. eigenvalues -- 0.50275 0.51156 0.51986 0.52303 0.53331 Alpha virt. eigenvalues -- 0.54349 0.55012 0.56427 0.57414 0.58784 Alpha virt. eigenvalues -- 0.59346 0.60315 0.60796 0.61531 0.62300 Alpha virt. eigenvalues -- 0.62406 0.63380 0.63531 0.64272 0.65041 Alpha virt. eigenvalues -- 0.66023 0.66933 0.68181 0.69480 0.70087 Alpha virt. eigenvalues -- 0.70301 0.72328 0.73127 0.74425 0.75592 Alpha virt. eigenvalues -- 0.76665 0.77773 0.78383 0.79216 0.79313 Alpha virt. eigenvalues -- 0.80774 0.81027 0.81991 0.83458 0.83779 Alpha virt. eigenvalues -- 0.84658 0.86187 0.86394 0.87945 0.91135 Alpha virt. eigenvalues -- 0.93351 0.93646 0.97366 0.97531 0.98944 Alpha virt. eigenvalues -- 1.01199 1.02407 1.03570 1.05545 1.05600 Alpha virt. eigenvalues -- 1.06248 1.07668 1.08463 1.09153 1.11511 Alpha virt. eigenvalues -- 1.12910 1.13521 1.15654 1.16174 1.16713 Alpha virt. eigenvalues -- 1.17188 1.17980 1.19552 1.22687 1.23232 Alpha virt. eigenvalues -- 1.23818 1.24612 1.26775 1.28404 1.28804 Alpha virt. eigenvalues -- 1.29639 1.30900 1.31663 1.32831 1.33139 Alpha virt. eigenvalues -- 1.35616 1.36687 1.38202 1.39275 1.41892 Alpha virt. eigenvalues -- 1.42899 1.45070 1.46858 1.48208 1.49647 Alpha virt. eigenvalues -- 1.50088 1.53702 1.55004 1.56343 1.57836 Alpha virt. eigenvalues -- 1.58350 1.60936 1.61579 1.63171 1.63610 Alpha virt. eigenvalues -- 1.64945 1.68675 1.70162 1.72341 1.74095 Alpha virt. eigenvalues -- 1.78276 1.79601 1.82422 1.82994 1.84521 Alpha virt. eigenvalues -- 1.85709 1.87299 1.88207 1.93177 1.95172 Alpha virt. eigenvalues -- 1.97334 2.01203 2.02044 2.03739 2.06295 Alpha virt. eigenvalues -- 2.07678 2.08304 2.14809 2.17431 2.21292 Alpha virt. eigenvalues -- 2.21950 2.23221 2.23671 2.31857 2.32619 Alpha virt. eigenvalues -- 2.35148 2.37202 2.37704 2.38822 2.41553 Alpha virt. eigenvalues -- 2.49696 2.50512 2.56407 2.58650 2.60904 Alpha virt. eigenvalues -- 2.63511 2.63886 2.64902 2.66316 2.67214 Alpha virt. eigenvalues -- 2.69238 2.70536 2.72102 2.74091 2.75469 Alpha virt. eigenvalues -- 2.75739 2.78234 2.80911 2.83251 2.83538 Alpha virt. eigenvalues -- 2.84367 2.89480 2.91322 2.93293 2.93570 Alpha virt. eigenvalues -- 2.95791 3.06623 3.09248 3.09831 3.10839 Alpha virt. eigenvalues -- 3.13986 3.15493 3.16598 3.17768 3.21748 Alpha virt. eigenvalues -- 3.24477 3.26418 3.26749 3.27891 3.30802 Alpha virt. eigenvalues -- 3.31636 3.31852 3.34513 3.35917 3.36532 Alpha virt. eigenvalues -- 3.39832 3.41577 3.42931 3.45133 3.46652 Alpha virt. eigenvalues -- 3.47736 3.48004 3.50051 3.50861 3.53706 Alpha virt. eigenvalues -- 3.54785 3.56567 3.58019 3.58733 3.59733 Alpha virt. eigenvalues -- 3.61195 3.62690 3.63268 3.63579 3.66713 Alpha virt. eigenvalues -- 3.70227 3.72617 3.74995 3.77345 3.78729 Alpha virt. eigenvalues -- 3.79882 3.81275 3.85967 3.88058 3.92408 Alpha virt. eigenvalues -- 3.94304 3.94968 3.96579 4.00912 4.03628 Alpha virt. eigenvalues -- 4.05641 4.13960 4.19571 4.23809 4.28424 Alpha virt. eigenvalues -- 4.38927 4.46137 4.54674 4.63146 4.78839 Alpha virt. eigenvalues -- 4.84133 4.99471 5.06098 5.11611 5.18316 Alpha virt. eigenvalues -- 5.27269 5.28081 5.38076 5.48118 5.56489 Alpha virt. eigenvalues -- 5.84091 5.86957 6.10758 6.12952 6.75922 Alpha virt. eigenvalues -- 6.78809 6.83575 6.87711 6.88099 6.95524 Alpha virt. eigenvalues -- 6.97289 7.00999 7.02132 7.06098 7.08327 Alpha virt. eigenvalues -- 7.15853 7.21150 7.23004 7.24642 7.27675 Alpha virt. eigenvalues -- 7.31570 7.38893 7.39951 7.52316 23.66932 Alpha virt. eigenvalues -- 23.95167 23.98359 24.00126 24.06406 24.08402 Alpha virt. eigenvalues -- 24.14749 24.17874 24.22334 49.93517 50.01452 Alpha virt. eigenvalues -- 50.03389 50.06218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.320537 0.049631 -0.121150 0.059077 0.033084 0.010459 2 C 0.049631 4.975954 0.251654 -0.090267 0.030138 -0.001849 3 O -0.121150 0.251654 8.404504 0.154184 0.010795 -0.067898 4 C 0.059077 -0.090267 0.154184 18.927488 -5.688681 -0.875076 5 C 0.033084 0.030138 0.010795 -5.688681 12.237017 -0.706036 6 C 0.010459 -0.001849 -0.067898 -0.875076 -0.706036 10.720609 7 C 0.000708 0.012711 -0.034913 -1.025535 0.516844 -1.453160 8 C 0.000613 -0.050396 -0.024853 0.482548 -1.267609 0.859834 9 C -0.096570 0.096125 -0.209129 -4.317483 -0.491684 -1.823577 10 H -0.000688 -0.000214 -0.000249 -0.096984 0.037458 -0.014284 11 H -0.000170 -0.000174 -0.000950 0.012955 -0.002035 0.008236 12 H 0.000015 0.000069 0.000232 -0.012691 0.036884 -0.076586 13 H -0.000091 -0.000690 -0.000060 -0.007516 -0.069187 0.458945 14 C -0.051121 -0.070358 0.096878 -0.729218 0.218570 -0.409713 15 O -0.028293 0.027127 -0.011484 0.033896 0.141847 0.038673 16 H -0.003565 0.000495 0.002142 0.023566 -0.090165 -0.009752 17 O -0.000576 0.007719 0.001222 -0.153141 0.075916 -0.096990 18 O 0.039028 0.449623 -0.105943 0.211592 -0.043916 0.013631 19 H 0.455923 -0.076104 0.005477 0.004410 -0.003183 -0.000291 20 H 0.404812 -0.045240 0.004815 -0.018921 0.032317 0.004323 21 H 0.383258 -0.007187 0.001115 -0.021852 -0.011159 -0.000881 7 8 9 10 11 12 1 C 0.000708 0.000613 -0.096570 -0.000688 -0.000170 0.000015 2 C 0.012711 -0.050396 0.096125 -0.000214 -0.000174 0.000069 3 O -0.034913 -0.024853 -0.209129 -0.000249 -0.000950 0.000232 4 C -1.025535 0.482548 -4.317483 -0.096984 0.012955 -0.012691 5 C 0.516844 -1.267609 -0.491684 0.037458 -0.002035 0.036884 6 C -1.453160 0.859834 -1.823577 -0.014284 0.008236 -0.076586 7 C 6.679668 -0.086852 0.852400 0.027032 -0.045904 0.437449 8 C -0.086852 6.068700 -0.042766 -0.087019 0.406398 -0.077860 9 C 0.852400 -0.042766 11.148885 0.477560 -0.042054 0.031068 10 H 0.027032 -0.087019 0.477560 0.563691 -0.005708 -0.000372 11 H -0.045904 0.406398 -0.042054 -0.005708 0.579859 -0.005110 12 H 0.437449 -0.077860 0.031068 -0.000372 -0.005110 0.576302 13 H -0.066771 0.036838 -0.016826 0.000081 -0.000400 -0.004816 14 C 0.105656 -0.071917 0.153745 0.002425 0.000559 0.002307 15 O -0.013272 0.009515 0.013532 0.000120 0.000009 0.000030 16 H 0.007123 -0.001296 0.000688 -0.000002 0.000000 -0.000002 17 O 0.123763 -0.012091 0.015763 0.000020 0.000002 -0.000043 18 O -0.001785 -0.003722 -0.108425 -0.001117 -0.000001 0.000003 19 H 0.000027 -0.000155 -0.002099 0.000008 0.000000 -0.000000 20 H -0.000045 -0.001415 -0.014516 0.000019 -0.000000 0.000000 21 H 0.000096 0.003230 0.025335 -0.000067 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000091 -0.051121 -0.028293 -0.003565 -0.000576 0.039028 2 C -0.000690 -0.070358 0.027127 0.000495 0.007719 0.449623 3 O -0.000060 0.096878 -0.011484 0.002142 0.001222 -0.105943 4 C -0.007516 -0.729218 0.033896 0.023566 -0.153141 0.211592 5 C -0.069187 0.218570 0.141847 -0.090165 0.075916 -0.043916 6 C 0.458945 -0.409713 0.038673 -0.009752 -0.096990 0.013631 7 C -0.066771 0.105656 -0.013272 0.007123 0.123763 -0.001785 8 C 0.036838 -0.071917 0.009515 -0.001296 -0.012091 -0.003722 9 C -0.016826 0.153745 0.013532 0.000688 0.015763 -0.108425 10 H 0.000081 0.002425 0.000120 -0.000002 0.000020 -0.001117 11 H -0.000400 0.000559 0.000009 0.000000 0.000002 -0.000001 12 H -0.004816 0.002307 0.000030 -0.000002 -0.000043 0.000003 13 H 0.530307 0.001696 0.000501 -0.000120 0.006629 -0.000024 14 C 0.001696 5.596358 0.009042 0.070571 0.335130 -0.066263 15 O 0.000501 0.009042 8.123555 0.212586 -0.087940 -0.003856 16 H -0.000120 0.070571 0.212586 0.452069 0.018066 -0.001430 17 O 0.006629 0.335130 -0.087940 0.018066 8.270704 -0.000114 18 O -0.000024 -0.066263 -0.003856 -0.001430 -0.000114 7.996635 19 H 0.000000 0.000117 0.000213 0.000047 -0.000005 0.000570 20 H 0.000000 0.000974 0.000717 -0.000156 0.000085 0.001165 21 H -0.000000 -0.001607 0.000008 0.000007 -0.000002 0.000337 19 20 21 1 C 0.455923 0.404812 0.383258 2 C -0.076104 -0.045240 -0.007187 3 O 0.005477 0.004815 0.001115 4 C 0.004410 -0.018921 -0.021852 5 C -0.003183 0.032317 -0.011159 6 C -0.000291 0.004323 -0.000881 7 C 0.000027 -0.000045 0.000096 8 C -0.000155 -0.001415 0.003230 9 C -0.002099 -0.014516 0.025335 10 H 0.000008 0.000019 -0.000067 11 H 0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 14 C 0.000117 0.000974 -0.001607 15 O 0.000213 0.000717 0.000008 16 H 0.000047 -0.000156 0.000007 17 O -0.000005 0.000085 -0.000002 18 O 0.000570 0.001165 0.000337 19 H 0.514646 -0.024170 -0.025107 20 H -0.024170 0.529217 -0.025922 21 H -0.025107 -0.025922 0.534888 Mulliken charges: 1 1 C -0.454920 2 C 0.441233 3 O -0.356388 4 C -0.872352 5 C 1.002785 6 C -0.578616 7 C -0.035241 8 C -0.139723 9 C 0.350029 10 H 0.098291 11 H 0.094490 12 H 0.093118 13 H 0.131505 14 C 0.806169 15 O -0.466527 16 H 0.319127 17 O -0.504119 18 O -0.375987 19 H 0.149675 20 H 0.151941 21 H 0.145509 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007795 2 C 0.441233 3 O -0.356388 4 C -0.872352 5 C 1.002785 6 C -0.447111 7 C 0.057877 8 C -0.045233 9 C 0.448320 14 C 0.806169 15 O -0.147400 17 O -0.504119 18 O -0.375987 Electronic spatial extent (au): = 2256.5010 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7584 Y= -1.9153 Z= -2.0310 Tot= 2.8928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9183 YY= -71.9534 ZZ= -81.7817 XY= -6.9918 XZ= 4.1840 YZ= -0.3189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6328 YY= -0.4022 ZZ= -10.2306 XY= -6.9918 XZ= 4.1840 YZ= -0.3189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0301 YYY= -14.5844 ZZZ= -5.2944 XYY= -23.8875 XXY= -4.5340 XXZ= -1.7405 XZZ= -2.4364 YZZ= 10.0732 YYZ= -9.4100 XYZ= -1.8066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1532.9902 YYYY= -1022.1999 ZZZZ= -220.8152 XXXY= -1.5124 XXXZ= 30.5872 YYYX= -91.7786 YYYZ= -19.3848 ZZZX= 10.1930 ZZZY= 0.1064 XXYY= -418.9863 XXZZ= -348.6401 YYZZ= -212.1050 XXYZ= -0.8475 YYXZ= 4.6252 ZZXY= 3.0802 N-N= 7.846224293514D+02 E-N=-3.087682427836D+03 KE= 6.464939429956D+02 B after Tr= -0.016890 -0.024149 0.001731 Rot= 0.999997 0.001514 -0.000398 0.001728 Ang= 0.27 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,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,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 H,9,B9,8,A8,7,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,5,A11,4,D10,0 C,5,B13,4,A12,9,D11,0 O,14,B14,5,A13,4,D12,0 H,15,B15,14,A14,5,D13,0 O,14,B16,5,A15,4,D14,0 O,2,B17,1,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.50118948 B2=1.37401583 B3=1.38957473 B4=1.40131474 B5=1.40065103 B6=1.38440739 B7=1.39149241 B8=1.38760718 B9=1.08235361 B10=1.08331539 B11=1.08264441 B12=1.08170424 B13=1.48995428 B14=1.35425186 B15=0.9703965 B16=1.20814929 B17=1.19765969 B18=1.0868532 B19=1.09156639 B20=1.09115272 A1=110.04609449 A2=118.28215073 A3=122.6611178 A4=117.94991987 A5=121.50585048 A6=119.59518217 A7=119.92224628 A8=121.21565494 A9=120.39694136 A10=119.99397695 A11=117.52839579 A12=126.27921502 A13=115.18566773 A14=105.48165575 A15=123.55509809 A16=126.61472238 A17=109.47075186 A18=109.20135794 A19=110.2925763 D1=177.64496482 D2=-80.06857971 D3=-177.07559069 D4=0.53088879 D5=-0.16613372 D6=-0.20060239 D7=-179.76148493 D8=179.99887677 D9=179.80220239 D10=-179.56808731 D11=179.38281964 D12=-6.53148297 D13=179.38145096 D14=174.38277448 D15=-179.66424117 D16=175.8782342 D17=-63.57213202 D18=54.38029048 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C9H8O4\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C9H8O4 UW- Bootcamp aspirin\\0,1\C,-0.0026558882,-0.0375073915,0.0025706074\C,0.0 121987526,-0.013784954,1.5034991305\O,1.3064669301,0.0468040122,1.9607 937378\C,1.5172204349,0.1269660559,3.3319519839\C,1.3988006954,1.32662 98565,4.0464213988\C,1.6940050279,1.3072528573,5.4154729835\C,2.101831 6178,0.1470780228,6.0512840012\C,2.2203003033,-1.0314878451,5.32107937 98\C,1.925936573,-1.0381582359,3.965070826\H,2.007214863,-1.9437392121 ,3.3778687495\H,2.5383636502,-1.9467959254,5.8054542929\H,2.3268386462 ,0.1606632451,7.1102014651\H,1.593439495,2.2354305135,5.9617850586\C,0 .985383948,2.6461412069,3.4914978401\O,0.8383512971,2.6848898466,2.145 8091572\H,0.5615452793,3.5922527627,1.9415046586\O,0.8049498155,3.6291 363537,4.170312073\O,-0.9409334948,-0.0477055099,2.2279140998\H,-1.024 320579,-0.1588939247,-0.3477384785\H,0.4140189217,0.8979251782,-0.3754 045111\H,0.6234958582,-0.8500823065,-0.3692764812\\Version=ES64L-G16Re vC.01\State=1-A\HF=-648.9035357\RMSD=3.055e-09\RMSF=1.151e-05\Dipole=0 .7064881,-0.6621348,-0.5981529\Quadrupole=-6.8934237,-0.7338878,7.6273 114,-2.7130996,4.0021794,-4.5252063\PG=C01 [X(C9H8O4)]\\@ The archive entry for this job was punched. 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 7 hours 18 minutes 33.8 seconds. Elapsed time: 0 days 0 hours 36 minutes 38.4 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:52:41 2021. 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-13362/672904/Gau-24729.chk" -------------------------- C9H8O4 UW-Bootcamp aspirin -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0026558882,-0.0375073915,0.0025706074 C,0,0.0121987526,-0.013784954,1.5034991305 O,0,1.3064669301,0.0468040122,1.9607937378 C,0,1.5172204349,0.1269660559,3.3319519839 C,0,1.3988006954,1.3266298565,4.0464213988 C,0,1.6940050279,1.3072528573,5.4154729835 C,0,2.1018316178,0.1470780228,6.0512840012 C,0,2.2203003033,-1.0314878451,5.3210793798 C,0,1.925936573,-1.0381582359,3.965070826 H,0,2.007214863,-1.9437392121,3.3778687495 H,0,2.5383636502,-1.9467959254,5.8054542929 H,0,2.3268386462,0.1606632451,7.1102014651 H,0,1.593439495,2.2354305135,5.9617850586 C,0,0.985383948,2.6461412069,3.4914978401 O,0,0.8383512971,2.6848898466,2.1458091572 H,0,0.5615452793,3.5922527627,1.9415046586 O,0,0.8049498155,3.6291363537,4.170312073 O,0,-0.9409334948,-0.0477055099,2.2279140998 H,0,-1.024320579,-0.1588939247,-0.3477384785 H,0,0.4140189217,0.8979251782,-0.3754045111 H,0,0.6234958582,-0.8500823065,-0.3692764812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5012 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.374 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.1977 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3896 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4013 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3876 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4007 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.49 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3844 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0817 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3915 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0826 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3876 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0824 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3543 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.2081 calculate D2E/DX2 analytically ! ! R21 R(15,16) 0.9704 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 109.4708 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.2014 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.2926 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 110.0555 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 110.2681 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.5251 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.0461 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 126.6147 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 123.3383 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2822 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 122.6611 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 116.5168 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.7373 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 117.9499 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 126.2792 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 115.7708 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.5059 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 117.5284 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 120.9657 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.5952 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.994 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 120.4108 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.9222 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 120.3969 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 119.6805 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.287 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 118.4973 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 121.2157 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 115.1857 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 123.5551 calculate D2E/DX2 analytically ! ! A31 A(15,14,17) 121.2528 calculate D2E/DX2 analytically ! ! A32 A(14,15,16) 105.4817 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 175.8782 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,18) -3.786 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -63.5721 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,18) 116.7636 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 54.3803 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,18) -125.284 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.645 calculate D2E/DX2 analytically ! ! D8 D(18,2,3,4) -2.6776 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -80.0686 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 103.2603 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) -177.0756 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,14) 2.8485 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -0.5413 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,14) 179.3828 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,8) 176.9318 calculate D2E/DX2 analytically ! ! D16 D(3,4,9,10) -3.118 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,8) 0.1923 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) -179.8575 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 0.5309 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,13) -179.5681 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,7) -179.4012 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,13) 0.4998 calculate D2E/DX2 analytically ! ! D23 D(4,5,14,15) -6.5315 calculate D2E/DX2 analytically ! ! D24 D(4,5,14,17) 174.3828 calculate D2E/DX2 analytically ! ! D25 D(6,5,14,15) 173.3941 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,17) -5.6916 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.1661 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 179.8022 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 179.9362 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) -0.0954 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -0.2006 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 179.9989 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 179.8312 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0307 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.1874 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) -179.7615 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 179.9894 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) 0.0405 calculate D2E/DX2 analytically ! ! D39 D(5,14,15,16) 179.3815 calculate D2E/DX2 analytically ! ! D40 D(17,14,15,16) -1.5098 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 -0.002656 -0.037507 0.002571 2 6 0 0.012199 -0.013785 1.503499 3 8 0 1.306467 0.046804 1.960794 4 6 0 1.517220 0.126966 3.331952 5 6 0 1.398801 1.326630 4.046421 6 6 0 1.694005 1.307253 5.415473 7 6 0 2.101832 0.147078 6.051284 8 6 0 2.220300 -1.031488 5.321079 9 6 0 1.925937 -1.038158 3.965071 10 1 0 2.007215 -1.943739 3.377869 11 1 0 2.538364 -1.946796 5.805454 12 1 0 2.326839 0.160663 7.110201 13 1 0 1.593439 2.235431 5.961785 14 6 0 0.985384 2.646141 3.491498 15 8 0 0.838351 2.684890 2.145809 16 1 0 0.561545 3.592253 1.941505 17 8 0 0.804950 3.629136 4.170312 18 8 0 -0.940933 -0.047706 2.227914 19 1 0 -1.024321 -0.158894 -0.347738 20 1 0 0.414019 0.897925 -0.375405 21 1 0 0.623496 -0.850082 -0.369276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501189 0.000000 3 O 2.357021 1.374016 0.000000 4 C 3.663585 2.372370 1.389575 0.000000 5 C 4.491957 3.191525 2.448739 1.401315 0.000000 6 C 5.829798 4.458380 3.697800 2.401123 1.400651 7 C 6.407017 5.007473 4.168305 2.781536 2.430035 8 C 5.849450 4.526075 3.645453 2.406858 2.803629 9 C 4.519091 3.281931 2.361782 1.387589 2.424193 10 H 4.366456 3.349339 2.541931 2.128385 3.392999 11 H 6.616315 5.350220 4.502602 3.385474 3.886916 12 H 7.482261 6.068204 5.250764 3.864167 3.406975 13 H 6.574649 5.237901 4.569504 3.371565 2.128948 14 C 4.511187 3.460410 3.033596 2.579641 1.489954 15 O 3.565419 2.894466 2.685677 2.900133 2.402353 16 H 4.153667 3.673845 3.622911 3.854202 3.203860 17 O 5.609507 4.583800 4.238702 3.670882 2.381080 18 O 2.415082 1.197660 2.265192 2.700357 3.266515 19 H 1.086853 2.126619 3.286975 4.481213 5.233253 20 H 1.091566 2.126724 2.641722 3.944100 4.550399 21 H 1.091153 2.140179 2.588452 3.930962 4.983730 6 7 8 9 10 6 C 0.000000 7 C 1.384407 0.000000 8 C 2.399084 1.391492 0.000000 9 C 2.767384 2.405828 1.387607 0.000000 10 H 3.849530 3.395235 2.157238 1.082354 0.000000 11 H 3.384355 2.152975 1.083315 2.141892 2.485015 12 H 2.141787 1.082644 2.152564 3.389652 4.296624 13 H 1.081704 2.151206 3.387656 3.848871 4.930851 14 C 2.448764 3.747570 4.289212 3.831837 4.703621 15 O 3.649757 4.825930 5.079723 4.284115 4.930357 16 H 4.309541 5.579605 5.962547 5.234223 5.899179 17 O 2.780645 4.164695 5.004888 4.804412 5.755897 18 O 4.351936 4.890247 4.530883 3.495376 3.689027 19 H 6.538615 7.128389 6.589725 5.298816 5.124064 20 H 5.944760 6.686913 6.279746 4.987388 4.969949 21 H 6.266052 6.663588 5.912939 4.529712 4.141481 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.290494 2.482215 0.000000 14 C 5.372263 4.590438 2.576962 0.000000 15 O 6.142927 5.764764 3.915845 1.354252 0.000000 16 H 7.036972 6.450387 4.366741 1.864737 0.970396 17 O 6.063781 4.794726 2.402812 1.208149 2.234128 18 O 5.339555 5.878646 5.057425 3.544595 3.261851 19 H 7.331514 8.182497 7.238477 5.162061 4.215973 20 H 7.127994 7.761233 6.583307 4.282015 3.119266 21 H 6.557194 7.737285 7.109397 5.221123 4.343713 16 17 18 19 20 16 H 0.000000 17 O 2.242362 0.000000 18 O 3.948262 4.510009 0.000000 19 H 4.671906 6.173183 2.579400 0.000000 20 H 3.556576 5.317507 3.083404 1.785064 0.000000 21 H 5.007783 6.379984 3.136343 1.787038 1.760525 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421497 -0.727038 -0.238986 2 6 0 -2.033946 -0.683927 0.332339 3 8 0 -1.106029 -0.778707 -0.676574 4 6 0 0.240590 -0.705888 -0.341563 5 6 0 0.894683 0.509255 -0.098102 6 6 0 2.268751 0.472760 0.171020 7 6 0 2.971303 -0.720023 0.187539 8 6 0 2.303509 -1.914466 -0.064666 9 6 0 0.940835 -1.903731 -0.326315 10 1 0 0.399872 -2.820669 -0.521441 11 1 0 2.840478 -2.855287 -0.055022 12 1 0 4.033827 -0.719490 0.395291 13 1 0 2.765377 1.413937 0.365011 14 6 0 0.270075 1.861966 -0.097018 15 8 0 -1.023989 1.899534 -0.494492 16 1 0 -1.287470 2.831325 -0.431147 17 8 0 0.859406 2.869380 0.215122 18 8 0 -1.740584 -0.588365 1.489575 19 1 0 -4.146792 -0.725046 0.570454 20 1 0 -3.573161 0.143632 -0.879649 21 1 0 -3.548387 -1.616586 -0.858032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1249041 0.7512856 0.5001178 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.6224293515 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 399 RedAO= T EigKep= 1.14D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/672904/Gau-24729.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) = -648.903535691 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 399 NBasis= 399 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 399 NOA= 47 NOB= 47 NVA= 352 NVB= 352 **** Warning!!: The largest alpha MO coefficient is 0.18451851D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.51D-14 1.52D-09 XBig12= 1.55D+02 6.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.51D-14 1.52D-09 XBig12= 4.24D+01 1.35D+00. 63 vectors produced by pass 2 Test12= 2.51D-14 1.52D-09 XBig12= 6.03D-01 8.81D-02. 63 vectors produced by pass 3 Test12= 2.51D-14 1.52D-09 XBig12= 3.61D-03 6.64D-03. 63 vectors produced by pass 4 Test12= 2.51D-14 1.52D-09 XBig12= 1.25D-05 3.57D-04. 59 vectors produced by pass 5 Test12= 2.51D-14 1.52D-09 XBig12= 1.90D-08 1.29D-05. 28 vectors produced by pass 6 Test12= 2.51D-14 1.52D-09 XBig12= 2.68D-11 4.34D-07. 3 vectors produced by pass 7 Test12= 2.51D-14 1.52D-09 XBig12= 3.64D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 405 with 66 vectors. Isotropic polarizability for W= 0.000000 119.03 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18526 -19.18281 -19.12501 -19.12242 -10.32063 Alpha occ. eigenvalues -- -10.31732 -10.26190 -10.21031 -10.20001 -10.19618 Alpha occ. eigenvalues -- -10.19446 -10.19151 -10.18945 -1.12967 -1.12151 Alpha occ. eigenvalues -- -1.04397 -1.03201 -0.88511 -0.79459 -0.78796 Alpha occ. eigenvalues -- -0.75238 -0.68495 -0.65403 -0.61669 -0.59516 Alpha occ. eigenvalues -- -0.53558 -0.51967 -0.50748 -0.50122 -0.48806 Alpha occ. eigenvalues -- -0.48535 -0.46711 -0.46353 -0.45307 -0.42700 Alpha occ. eigenvalues -- -0.42392 -0.41807 -0.40255 -0.38888 -0.37930 Alpha occ. eigenvalues -- -0.37569 -0.33907 -0.32885 -0.29932 -0.29599 Alpha occ. eigenvalues -- -0.28025 -0.27092 Alpha virt. eigenvalues -- -0.06955 -0.03157 -0.01028 -0.00572 0.00405 Alpha virt. eigenvalues -- 0.01185 0.02503 0.03068 0.03485 0.04197 Alpha virt. eigenvalues -- 0.04799 0.05257 0.05814 0.06040 0.06907 Alpha virt. eigenvalues -- 0.07413 0.08500 0.08971 0.09741 0.09865 Alpha virt. eigenvalues -- 0.10801 0.11630 0.11955 0.12470 0.13293 Alpha virt. eigenvalues -- 0.13700 0.14111 0.14451 0.15116 0.15779 Alpha virt. eigenvalues -- 0.16589 0.17247 0.17906 0.18231 0.18908 Alpha virt. eigenvalues -- 0.19247 0.19347 0.19699 0.20439 0.20735 Alpha virt. eigenvalues -- 0.21035 0.21808 0.22096 0.22164 0.22544 Alpha virt. eigenvalues -- 0.23769 0.23910 0.24691 0.24894 0.25915 Alpha virt. eigenvalues -- 0.26072 0.27134 0.27377 0.27703 0.28570 Alpha virt. eigenvalues -- 0.29311 0.30311 0.30470 0.31357 0.32208 Alpha virt. eigenvalues -- 0.32670 0.33050 0.33383 0.33709 0.34710 Alpha virt. eigenvalues -- 0.36005 0.36192 0.37077 0.38223 0.39502 Alpha virt. eigenvalues -- 0.39819 0.40412 0.42081 0.43497 0.45064 Alpha virt. eigenvalues -- 0.46044 0.46744 0.47465 0.49177 0.50045 Alpha virt. eigenvalues -- 0.50275 0.51156 0.51986 0.52303 0.53331 Alpha virt. eigenvalues -- 0.54349 0.55012 0.56427 0.57414 0.58784 Alpha virt. eigenvalues -- 0.59346 0.60315 0.60796 0.61531 0.62300 Alpha virt. eigenvalues -- 0.62406 0.63380 0.63531 0.64272 0.65041 Alpha virt. eigenvalues -- 0.66023 0.66933 0.68181 0.69480 0.70087 Alpha virt. eigenvalues -- 0.70301 0.72328 0.73127 0.74425 0.75592 Alpha virt. eigenvalues -- 0.76665 0.77773 0.78383 0.79216 0.79313 Alpha virt. eigenvalues -- 0.80774 0.81027 0.81991 0.83458 0.83779 Alpha virt. eigenvalues -- 0.84658 0.86187 0.86394 0.87945 0.91135 Alpha virt. eigenvalues -- 0.93351 0.93646 0.97366 0.97531 0.98944 Alpha virt. eigenvalues -- 1.01199 1.02407 1.03570 1.05545 1.05600 Alpha virt. eigenvalues -- 1.06248 1.07668 1.08463 1.09153 1.11511 Alpha virt. eigenvalues -- 1.12910 1.13521 1.15654 1.16174 1.16713 Alpha virt. eigenvalues -- 1.17188 1.17980 1.19552 1.22687 1.23232 Alpha virt. eigenvalues -- 1.23818 1.24612 1.26775 1.28404 1.28804 Alpha virt. eigenvalues -- 1.29639 1.30900 1.31663 1.32831 1.33139 Alpha virt. eigenvalues -- 1.35616 1.36687 1.38202 1.39275 1.41892 Alpha virt. eigenvalues -- 1.42899 1.45070 1.46858 1.48208 1.49647 Alpha virt. eigenvalues -- 1.50088 1.53702 1.55004 1.56343 1.57836 Alpha virt. eigenvalues -- 1.58350 1.60936 1.61579 1.63171 1.63610 Alpha virt. eigenvalues -- 1.64945 1.68675 1.70162 1.72341 1.74095 Alpha virt. eigenvalues -- 1.78276 1.79601 1.82422 1.82994 1.84521 Alpha virt. eigenvalues -- 1.85709 1.87299 1.88207 1.93177 1.95172 Alpha virt. eigenvalues -- 1.97334 2.01203 2.02044 2.03739 2.06295 Alpha virt. eigenvalues -- 2.07678 2.08304 2.14809 2.17431 2.21292 Alpha virt. eigenvalues -- 2.21950 2.23221 2.23671 2.31857 2.32619 Alpha virt. eigenvalues -- 2.35148 2.37202 2.37704 2.38822 2.41553 Alpha virt. eigenvalues -- 2.49696 2.50512 2.56407 2.58650 2.60904 Alpha virt. eigenvalues -- 2.63511 2.63886 2.64902 2.66316 2.67214 Alpha virt. eigenvalues -- 2.69238 2.70536 2.72102 2.74091 2.75469 Alpha virt. eigenvalues -- 2.75739 2.78234 2.80911 2.83251 2.83538 Alpha virt. eigenvalues -- 2.84367 2.89480 2.91322 2.93293 2.93570 Alpha virt. eigenvalues -- 2.95791 3.06623 3.09248 3.09831 3.10839 Alpha virt. eigenvalues -- 3.13986 3.15493 3.16598 3.17768 3.21748 Alpha virt. eigenvalues -- 3.24477 3.26418 3.26749 3.27891 3.30802 Alpha virt. eigenvalues -- 3.31636 3.31852 3.34513 3.35917 3.36532 Alpha virt. eigenvalues -- 3.39832 3.41577 3.42931 3.45133 3.46652 Alpha virt. eigenvalues -- 3.47736 3.48004 3.50051 3.50861 3.53706 Alpha virt. eigenvalues -- 3.54785 3.56567 3.58019 3.58733 3.59733 Alpha virt. eigenvalues -- 3.61195 3.62690 3.63268 3.63579 3.66713 Alpha virt. eigenvalues -- 3.70227 3.72617 3.74995 3.77345 3.78729 Alpha virt. eigenvalues -- 3.79882 3.81275 3.85967 3.88058 3.92408 Alpha virt. eigenvalues -- 3.94304 3.94968 3.96579 4.00912 4.03628 Alpha virt. eigenvalues -- 4.05641 4.13960 4.19571 4.23809 4.28424 Alpha virt. eigenvalues -- 4.38927 4.46137 4.54674 4.63146 4.78839 Alpha virt. eigenvalues -- 4.84133 4.99471 5.06098 5.11611 5.18316 Alpha virt. eigenvalues -- 5.27269 5.28081 5.38076 5.48118 5.56489 Alpha virt. eigenvalues -- 5.84091 5.86957 6.10758 6.12952 6.75922 Alpha virt. eigenvalues -- 6.78809 6.83575 6.87711 6.88099 6.95524 Alpha virt. eigenvalues -- 6.97289 7.00999 7.02132 7.06098 7.08327 Alpha virt. eigenvalues -- 7.15853 7.21150 7.23004 7.24642 7.27675 Alpha virt. eigenvalues -- 7.31570 7.38893 7.39951 7.52316 23.66932 Alpha virt. eigenvalues -- 23.95167 23.98359 24.00126 24.06406 24.08402 Alpha virt. eigenvalues -- 24.14749 24.17874 24.22334 49.93517 50.01452 Alpha virt. eigenvalues -- 50.03389 50.06218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.320537 0.049631 -0.121150 0.059077 0.033084 0.010459 2 C 0.049631 4.975954 0.251654 -0.090267 0.030138 -0.001849 3 O -0.121150 0.251654 8.404504 0.154184 0.010795 -0.067898 4 C 0.059077 -0.090267 0.154184 18.927488 -5.688681 -0.875076 5 C 0.033084 0.030138 0.010795 -5.688681 12.237017 -0.706036 6 C 0.010459 -0.001849 -0.067898 -0.875076 -0.706036 10.720610 7 C 0.000708 0.012711 -0.034913 -1.025535 0.516844 -1.453160 8 C 0.000613 -0.050396 -0.024853 0.482548 -1.267609 0.859834 9 C -0.096570 0.096125 -0.209129 -4.317482 -0.491684 -1.823577 10 H -0.000688 -0.000214 -0.000249 -0.096984 0.037458 -0.014284 11 H -0.000170 -0.000174 -0.000950 0.012955 -0.002035 0.008236 12 H 0.000015 0.000069 0.000232 -0.012691 0.036884 -0.076586 13 H -0.000091 -0.000690 -0.000060 -0.007516 -0.069187 0.458945 14 C -0.051121 -0.070358 0.096878 -0.729218 0.218571 -0.409713 15 O -0.028293 0.027127 -0.011484 0.033896 0.141847 0.038673 16 H -0.003565 0.000495 0.002142 0.023566 -0.090165 -0.009752 17 O -0.000576 0.007719 0.001222 -0.153142 0.075916 -0.096990 18 O 0.039028 0.449623 -0.105943 0.211592 -0.043916 0.013631 19 H 0.455923 -0.076104 0.005477 0.004410 -0.003183 -0.000291 20 H 0.404812 -0.045240 0.004815 -0.018921 0.032317 0.004323 21 H 0.383258 -0.007187 0.001115 -0.021852 -0.011159 -0.000881 7 8 9 10 11 12 1 C 0.000708 0.000613 -0.096570 -0.000688 -0.000170 0.000015 2 C 0.012711 -0.050396 0.096125 -0.000214 -0.000174 0.000069 3 O -0.034913 -0.024853 -0.209129 -0.000249 -0.000950 0.000232 4 C -1.025535 0.482548 -4.317482 -0.096984 0.012955 -0.012691 5 C 0.516844 -1.267609 -0.491684 0.037458 -0.002035 0.036884 6 C -1.453160 0.859834 -1.823577 -0.014284 0.008236 -0.076586 7 C 6.679669 -0.086852 0.852400 0.027032 -0.045904 0.437449 8 C -0.086852 6.068700 -0.042766 -0.087019 0.406398 -0.077860 9 C 0.852400 -0.042766 11.148885 0.477560 -0.042054 0.031068 10 H 0.027032 -0.087019 0.477560 0.563691 -0.005708 -0.000372 11 H -0.045904 0.406398 -0.042054 -0.005708 0.579859 -0.005110 12 H 0.437449 -0.077860 0.031068 -0.000372 -0.005110 0.576302 13 H -0.066771 0.036838 -0.016826 0.000081 -0.000400 -0.004816 14 C 0.105656 -0.071917 0.153745 0.002425 0.000559 0.002307 15 O -0.013272 0.009515 0.013532 0.000120 0.000009 0.000030 16 H 0.007123 -0.001296 0.000688 -0.000002 0.000000 -0.000002 17 O 0.123763 -0.012091 0.015763 0.000020 0.000002 -0.000043 18 O -0.001785 -0.003722 -0.108425 -0.001117 -0.000001 0.000003 19 H 0.000027 -0.000155 -0.002099 0.000008 0.000000 -0.000000 20 H -0.000045 -0.001415 -0.014516 0.000019 -0.000000 0.000000 21 H 0.000096 0.003230 0.025335 -0.000067 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000091 -0.051121 -0.028293 -0.003565 -0.000576 0.039028 2 C -0.000690 -0.070358 0.027127 0.000495 0.007719 0.449623 3 O -0.000060 0.096878 -0.011484 0.002142 0.001222 -0.105943 4 C -0.007516 -0.729218 0.033896 0.023566 -0.153142 0.211592 5 C -0.069187 0.218571 0.141847 -0.090165 0.075916 -0.043916 6 C 0.458945 -0.409713 0.038673 -0.009752 -0.096990 0.013631 7 C -0.066771 0.105656 -0.013272 0.007123 0.123763 -0.001785 8 C 0.036838 -0.071917 0.009515 -0.001296 -0.012091 -0.003722 9 C -0.016826 0.153745 0.013532 0.000688 0.015763 -0.108425 10 H 0.000081 0.002425 0.000120 -0.000002 0.000020 -0.001117 11 H -0.000400 0.000559 0.000009 0.000000 0.000002 -0.000001 12 H -0.004816 0.002307 0.000030 -0.000002 -0.000043 0.000003 13 H 0.530307 0.001696 0.000501 -0.000120 0.006629 -0.000024 14 C 0.001696 5.596358 0.009042 0.070571 0.335130 -0.066263 15 O 0.000501 0.009042 8.123555 0.212586 -0.087940 -0.003856 16 H -0.000120 0.070571 0.212586 0.452069 0.018066 -0.001430 17 O 0.006629 0.335130 -0.087940 0.018066 8.270704 -0.000114 18 O -0.000024 -0.066263 -0.003856 -0.001430 -0.000114 7.996635 19 H 0.000000 0.000117 0.000213 0.000047 -0.000005 0.000570 20 H 0.000000 0.000974 0.000717 -0.000156 0.000085 0.001165 21 H -0.000000 -0.001607 0.000008 0.000007 -0.000002 0.000337 19 20 21 1 C 0.455923 0.404812 0.383258 2 C -0.076104 -0.045240 -0.007187 3 O 0.005477 0.004815 0.001115 4 C 0.004410 -0.018921 -0.021852 5 C -0.003183 0.032317 -0.011159 6 C -0.000291 0.004323 -0.000881 7 C 0.000027 -0.000045 0.000096 8 C -0.000155 -0.001415 0.003230 9 C -0.002099 -0.014516 0.025335 10 H 0.000008 0.000019 -0.000067 11 H 0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 14 C 0.000117 0.000974 -0.001607 15 O 0.000213 0.000717 0.000008 16 H 0.000047 -0.000156 0.000007 17 O -0.000005 0.000085 -0.000002 18 O 0.000570 0.001165 0.000337 19 H 0.514646 -0.024170 -0.025107 20 H -0.024170 0.529217 -0.025922 21 H -0.025107 -0.025922 0.534888 Mulliken charges: 1 1 C -0.454920 2 C 0.441233 3 O -0.356388 4 C -0.872352 5 C 1.002785 6 C -0.578616 7 C -0.035241 8 C -0.139723 9 C 0.350029 10 H 0.098291 11 H 0.094490 12 H 0.093118 13 H 0.131505 14 C 0.806169 15 O -0.466527 16 H 0.319127 17 O -0.504119 18 O -0.375987 19 H 0.149675 20 H 0.151941 21 H 0.145509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007795 2 C 0.441233 3 O -0.356388 4 C -0.872352 5 C 1.002785 6 C -0.447111 7 C 0.057877 8 C -0.045233 9 C 0.448320 14 C 0.806169 15 O -0.147400 17 O -0.504119 18 O -0.375987 APT charges: 1 1 C -0.082593 2 C 1.236448 3 O -0.971635 4 C 0.558602 5 C -0.287666 6 C 0.014704 7 C -0.096846 8 C 0.064771 9 C -0.162058 10 H 0.055097 11 H 0.039271 12 H 0.040418 13 H 0.082530 14 C 1.321555 15 O -0.694697 16 H 0.288884 17 O -0.805360 18 O -0.687298 19 H 0.019557 20 H 0.035872 21 H 0.030442 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003277 2 C 1.236448 3 O -0.971635 4 C 0.558602 5 C -0.287666 6 C 0.097234 7 C -0.056427 8 C 0.104042 9 C -0.106961 14 C 1.321555 15 O -0.405813 17 O -0.805360 18 O -0.687298 Electronic spatial extent (au): = 2256.5010 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7584 Y= -1.9153 Z= -2.0310 Tot= 2.8928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9183 YY= -71.9534 ZZ= -81.7817 XY= -6.9918 XZ= 4.1840 YZ= -0.3189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6328 YY= -0.4022 ZZ= -10.2306 XY= -6.9918 XZ= 4.1840 YZ= -0.3189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0301 YYY= -14.5844 ZZZ= -5.2944 XYY= -23.8875 XXY= -4.5340 XXZ= -1.7405 XZZ= -2.4364 YZZ= 10.0732 YYZ= -9.4100 XYZ= -1.8066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1532.9902 YYYY= -1022.2000 ZZZZ= -220.8152 XXXY= -1.5125 XXXZ= 30.5872 YYYX= -91.7786 YYYZ= -19.3848 ZZZX= 10.1930 ZZZY= 0.1064 XXYY= -418.9863 XXZZ= -348.6401 YYZZ= -212.1050 XXYZ= -0.8475 YYXZ= 4.6252 ZZXY= 3.0802 N-N= 7.846224293515D+02 E-N=-3.087682426194D+03 KE= 6.464939426844D+02 Exact polarizability: 146.329 -6.932 131.356 7.580 4.508 79.412 Approx polarizability: 206.758 -4.665 210.255 17.733 11.912 133.234 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 --- -2.9280 -1.0010 -0.0006 0.0004 0.0008 1.7811 Low frequencies --- 22.3427 66.9905 71.2374 Diagonal vibrational polarizability: 31.9401560 50.8365291 72.3112010 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 -- 22.3398 66.9904 71.2371 Red. masses -- 9.3727 2.2530 3.2931 Frc consts -- 0.0028 0.0060 0.0098 IR Inten -- 1.3673 1.7924 0.7622 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.06 -0.00 -0.11 -0.06 0.02 0.23 -0.08 2 6 0.02 0.13 0.03 -0.02 0.04 -0.03 0.00 0.06 -0.02 3 8 0.01 -0.13 0.04 0.01 -0.02 -0.00 0.03 -0.11 0.02 4 6 0.02 -0.07 -0.02 0.00 -0.01 0.01 0.03 -0.07 0.03 5 6 -0.02 -0.05 0.01 0.00 -0.01 0.02 -0.01 -0.04 0.02 6 6 -0.02 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.01 7 6 0.03 0.01 -0.07 0.01 -0.01 -0.02 0.04 0.03 -0.03 8 6 0.07 -0.00 -0.11 0.01 -0.00 -0.03 0.08 0.01 -0.02 9 6 0.06 -0.04 -0.08 0.01 -0.00 -0.01 0.07 -0.04 0.01 10 1 0.09 -0.06 -0.09 0.01 -0.00 -0.03 0.10 -0.06 0.01 11 1 0.10 0.02 -0.17 0.01 -0.00 -0.05 0.12 0.03 -0.04 12 1 0.03 0.04 -0.09 0.01 -0.01 -0.03 0.05 0.07 -0.06 13 1 -0.05 -0.01 0.04 0.01 -0.01 -0.00 -0.03 0.03 -0.03 14 6 -0.07 -0.08 0.07 0.01 -0.00 0.03 -0.05 -0.06 0.02 15 8 0.05 -0.06 -0.32 -0.04 -0.02 0.18 -0.10 -0.12 0.15 16 1 -0.00 -0.08 -0.26 -0.03 -0.01 0.18 -0.12 -0.12 0.15 17 8 -0.19 -0.11 0.39 0.05 0.01 -0.07 -0.06 -0.03 -0.07 18 8 0.04 0.41 0.00 -0.05 0.15 -0.03 -0.03 0.10 -0.01 19 1 0.03 0.24 0.07 -0.03 0.32 -0.09 -0.00 -0.05 -0.10 20 1 0.03 -0.19 -0.19 0.08 -0.43 -0.50 0.05 0.49 0.25 21 1 -0.01 -0.18 0.32 -0.04 -0.42 0.38 0.04 0.48 -0.42 4 5 6 A A A Frequencies -- 90.6932 97.7964 137.5785 Red. masses -- 1.6727 4.8038 5.3398 Frc consts -- 0.0081 0.0271 0.0595 IR Inten -- 1.3297 2.6049 3.0056 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 0.01 0.02 -0.01 0.16 0.03 -0.00 0.06 2 6 0.02 0.01 0.01 0.08 0.03 -0.01 0.08 0.02 -0.08 3 8 0.01 -0.00 -0.01 -0.01 -0.00 -0.10 0.01 0.02 -0.15 4 6 0.01 -0.01 -0.01 -0.01 -0.00 -0.12 0.00 0.01 -0.12 5 6 -0.01 -0.01 -0.00 -0.04 -0.02 0.04 0.01 0.01 -0.20 6 6 -0.01 0.01 0.01 -0.08 -0.04 0.24 0.01 0.01 -0.20 7 6 -0.00 0.01 0.02 -0.08 -0.04 0.23 -0.04 -0.02 0.02 8 6 0.01 0.01 0.01 -0.03 -0.01 -0.04 -0.08 -0.04 0.26 9 6 0.02 -0.01 -0.01 0.01 0.01 -0.22 -0.06 -0.03 0.15 10 1 0.03 -0.01 -0.01 0.04 0.02 -0.38 -0.09 -0.04 0.29 11 1 0.02 0.01 0.01 -0.01 -0.00 -0.10 -0.13 -0.07 0.51 12 1 -0.00 0.02 0.03 -0.12 -0.05 0.41 -0.04 -0.02 0.06 13 1 -0.02 0.01 0.02 -0.11 -0.05 0.39 0.04 0.02 -0.29 14 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 -0.01 0.00 15 8 -0.02 -0.03 -0.03 -0.05 -0.02 0.03 -0.08 0.00 0.13 16 1 -0.03 -0.03 -0.03 -0.03 -0.01 -0.04 -0.12 -0.02 0.35 17 8 -0.04 -0.01 -0.00 -0.01 0.01 -0.13 -0.06 -0.04 0.14 18 8 0.04 -0.12 0.01 0.21 0.09 -0.05 0.20 0.05 -0.11 19 1 0.01 0.70 0.01 0.12 -0.12 0.25 0.12 -0.02 0.14 20 1 0.25 -0.09 -0.39 -0.11 0.03 0.25 -0.06 -0.00 0.08 21 1 -0.22 -0.09 0.42 -0.01 0.03 0.10 -0.02 -0.00 0.07 7 8 9 A A A Frequencies -- 228.8380 275.7322 310.9218 Red. masses -- 6.7319 5.3476 4.0102 Frc consts -- 0.2077 0.2395 0.2284 IR Inten -- 3.8889 1.0758 1.4349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.05 -0.01 -0.00 0.03 0.24 -0.02 -0.17 2 6 -0.05 -0.09 -0.02 0.05 -0.01 -0.13 0.11 -0.01 0.10 3 8 -0.06 -0.29 -0.02 0.02 -0.00 -0.12 0.06 -0.02 0.08 4 6 -0.05 -0.12 -0.05 -0.04 -0.03 0.17 0.01 -0.03 0.02 5 6 -0.14 -0.06 -0.07 -0.09 -0.03 0.27 -0.07 0.01 -0.01 6 6 -0.15 0.06 -0.03 -0.06 -0.01 0.12 -0.08 -0.04 -0.00 7 6 -0.02 0.15 0.04 0.00 0.02 -0.22 -0.10 -0.06 -0.02 8 6 0.11 0.09 0.04 -0.01 -0.00 -0.06 -0.06 -0.09 -0.03 9 6 0.11 -0.04 -0.01 -0.07 -0.03 0.25 -0.05 -0.06 -0.01 10 1 0.22 -0.11 0.01 -0.09 -0.04 0.32 -0.11 -0.02 -0.01 11 1 0.19 0.14 0.09 0.02 0.02 -0.22 -0.04 -0.08 -0.04 12 1 -0.03 0.28 0.10 0.07 0.06 -0.56 -0.10 -0.05 -0.02 13 1 -0.26 0.12 -0.04 -0.05 -0.02 0.11 -0.03 -0.07 0.01 14 6 0.02 0.02 -0.01 -0.04 0.01 0.09 -0.09 0.04 -0.02 15 8 0.03 0.32 0.02 0.00 0.04 -0.03 -0.10 0.19 -0.01 16 1 0.21 0.36 0.08 0.09 0.08 -0.27 0.02 0.22 0.02 17 8 0.24 -0.12 0.04 0.01 0.03 -0.06 -0.03 0.01 -0.01 18 8 -0.01 -0.00 -0.04 0.18 -0.00 -0.16 0.10 0.01 0.10 19 1 -0.03 0.13 0.10 0.09 0.01 0.13 -0.01 -0.04 -0.40 20 1 -0.02 0.06 0.07 -0.10 -0.00 0.05 0.44 -0.01 -0.21 21 1 -0.24 0.05 0.06 -0.10 -0.00 0.05 0.46 -0.00 -0.23 10 11 12 A A A Frequencies -- 360.2879 407.8585 438.8463 Red. masses -- 9.2152 5.7036 3.1308 Frc consts -- 0.7048 0.5590 0.3552 IR Inten -- 0.1621 7.9978 5.6428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 -0.10 -0.00 0.12 -0.00 -0.00 0.01 2 6 -0.01 -0.17 -0.04 -0.01 0.06 -0.08 0.00 0.01 -0.01 3 8 0.01 -0.42 0.01 0.10 0.12 -0.01 0.02 0.03 0.00 4 6 0.01 0.05 0.00 0.12 -0.06 0.04 0.01 -0.02 0.05 5 6 0.04 0.14 0.01 0.06 -0.02 -0.04 -0.05 -0.03 0.23 6 6 0.06 -0.10 -0.04 0.09 -0.11 0.03 0.03 0.01 -0.18 7 6 -0.01 -0.17 0.00 0.11 -0.13 0.03 0.00 -0.00 -0.00 8 6 -0.04 -0.14 0.00 0.16 -0.15 -0.03 -0.02 -0.03 0.17 9 6 -0.01 0.04 -0.04 0.13 -0.10 0.04 0.05 -0.00 -0.20 10 1 -0.13 0.12 -0.07 0.11 -0.09 0.03 0.10 0.02 -0.47 11 1 -0.13 -0.19 0.03 0.17 -0.15 -0.10 -0.04 -0.04 0.36 12 1 -0.02 -0.21 0.04 0.10 -0.09 0.06 0.01 0.01 -0.06 13 1 0.20 -0.16 -0.05 0.14 -0.14 0.08 0.09 0.04 -0.50 14 6 0.09 0.27 0.06 -0.12 0.03 -0.07 -0.05 -0.02 0.13 15 8 0.10 0.01 0.03 -0.17 0.26 -0.01 -0.01 0.02 -0.02 16 1 -0.13 -0.05 -0.01 0.07 0.32 0.16 0.14 0.09 -0.39 17 8 -0.14 0.43 0.02 -0.15 0.03 -0.02 -0.00 0.01 -0.04 18 8 0.00 0.02 -0.06 -0.13 -0.02 -0.04 0.00 -0.00 -0.01 19 1 0.01 0.19 0.08 0.13 -0.03 0.32 0.02 -0.01 0.03 20 1 0.10 0.10 0.07 -0.34 -0.02 0.15 -0.04 -0.01 0.01 21 1 -0.30 0.09 0.01 -0.22 -0.03 0.19 -0.01 -0.01 0.02 13 14 15 A A A Frequencies -- 518.7146 544.0513 556.5526 Red. masses -- 3.7067 4.5824 5.0790 Frc consts -- 0.5876 0.7991 0.9269 IR Inten -- 1.5659 4.3699 1.8837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.02 -0.08 -0.01 -0.08 -0.14 -0.01 -0.11 2 6 -0.01 -0.04 -0.06 -0.08 0.20 0.04 -0.13 -0.08 0.11 3 8 0.03 -0.02 0.07 -0.12 0.08 0.00 -0.18 -0.02 -0.00 4 6 -0.03 0.03 0.31 -0.09 -0.16 0.05 -0.10 0.09 -0.05 5 6 0.03 0.03 -0.01 -0.07 -0.09 -0.05 0.07 -0.02 0.03 6 6 0.06 0.04 -0.14 -0.10 -0.06 -0.08 0.16 -0.10 0.05 7 6 -0.06 -0.02 0.20 0.02 0.02 0.08 0.25 -0.07 0.00 8 6 -0.03 0.03 -0.14 0.14 -0.02 -0.03 0.05 0.04 0.04 9 6 -0.04 0.05 0.01 0.08 -0.14 0.03 0.03 0.17 0.01 10 1 -0.03 0.11 -0.28 0.22 -0.22 -0.01 0.08 0.13 0.06 11 1 0.01 0.05 -0.49 0.24 0.03 -0.13 -0.15 -0.08 0.07 12 1 -0.08 -0.09 0.31 0.00 0.15 0.15 0.26 -0.12 -0.02 13 1 0.14 0.05 -0.40 -0.18 -0.00 -0.16 0.13 -0.08 0.08 14 6 -0.01 -0.02 -0.07 0.08 0.07 0.01 -0.04 -0.07 -0.00 15 8 -0.03 0.01 -0.02 0.12 -0.02 0.03 -0.08 0.08 -0.00 16 1 -0.11 -0.04 0.33 0.01 -0.06 0.10 0.18 0.16 -0.09 17 8 0.02 -0.07 0.02 -0.07 0.17 0.01 -0.06 -0.07 -0.03 18 8 0.10 0.00 -0.09 0.14 -0.06 0.01 0.19 0.03 0.01 19 1 -0.01 0.03 0.01 -0.23 -0.22 -0.22 -0.42 0.06 -0.36 20 1 -0.03 0.02 -0.00 -0.27 -0.13 -0.20 0.21 0.03 -0.13 21 1 -0.13 0.01 -0.03 0.36 -0.11 -0.02 -0.03 0.04 -0.21 16 17 18 A A A Frequencies -- 600.5888 601.8671 640.7091 Red. masses -- 3.0849 1.3250 5.2618 Frc consts -- 0.6556 0.2828 1.2726 IR Inten -- 9.4114 57.8895 25.5325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.01 2 6 0.00 0.30 -0.03 -0.00 -0.04 0.01 0.01 -0.03 0.00 3 8 0.02 -0.17 0.03 -0.01 0.03 -0.01 -0.01 0.06 -0.03 4 6 0.01 0.07 -0.00 -0.01 -0.01 0.01 -0.03 0.12 0.01 5 6 0.01 0.04 0.03 -0.02 -0.02 0.07 -0.17 0.10 -0.01 6 6 0.04 -0.00 0.04 -0.02 -0.01 0.04 -0.18 -0.19 -0.07 7 6 0.03 -0.02 -0.04 0.01 0.01 -0.05 0.03 -0.09 0.02 8 6 -0.04 0.00 0.03 -0.00 -0.01 0.06 0.18 -0.13 0.00 9 6 -0.01 0.09 -0.03 0.01 -0.01 -0.05 0.15 0.18 0.07 10 1 -0.07 0.13 -0.01 0.04 -0.01 -0.13 0.08 0.23 0.04 11 1 -0.12 -0.04 0.10 -0.00 -0.01 0.10 0.06 -0.21 -0.09 12 1 0.03 -0.06 -0.08 0.04 0.03 -0.17 0.03 0.21 0.05 13 1 0.07 -0.03 0.05 -0.01 0.00 -0.02 -0.11 -0.22 -0.11 14 6 -0.02 -0.00 -0.02 0.02 0.01 -0.06 -0.06 0.15 0.02 15 8 -0.05 0.01 -0.03 0.02 0.01 -0.06 -0.12 -0.12 -0.05 16 1 -0.14 -0.04 0.23 -0.27 -0.14 0.90 -0.55 -0.24 -0.20 17 8 0.04 -0.05 0.00 -0.00 0.01 -0.01 0.20 -0.02 0.05 18 8 0.01 -0.12 0.00 0.00 0.02 0.00 -0.02 0.01 0.01 19 1 0.04 -0.30 0.04 -0.02 0.04 -0.01 0.03 0.03 0.01 20 1 -0.53 -0.19 -0.15 0.08 0.02 0.02 0.08 0.02 0.03 21 1 0.44 -0.17 0.17 -0.05 0.02 -0.03 -0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 668.5655 721.8030 746.1945 Red. masses -- 4.7191 3.3321 2.5580 Frc consts -- 1.2428 1.0228 0.8392 IR Inten -- 16.7080 50.3180 39.4042 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.01 0.10 -0.07 -0.00 -0.02 -0.01 -0.00 -0.02 2 6 0.07 0.03 -0.01 -0.02 0.00 0.04 0.02 -0.01 -0.04 3 8 -0.08 -0.04 -0.19 -0.00 -0.01 -0.02 0.06 0.01 0.11 4 6 -0.13 0.01 -0.06 0.08 -0.00 -0.19 -0.00 0.06 0.02 5 6 -0.04 -0.09 0.09 0.02 0.02 0.13 -0.05 -0.01 -0.03 6 6 0.02 -0.09 -0.10 0.09 0.09 -0.09 -0.10 -0.07 -0.06 7 6 0.12 -0.03 0.15 -0.04 -0.00 0.09 -0.02 -0.00 -0.05 8 6 0.01 0.10 -0.07 0.02 -0.01 -0.14 0.03 -0.01 -0.05 9 6 -0.04 0.11 0.11 -0.02 -0.09 0.07 0.04 0.13 -0.02 10 1 0.07 0.06 0.02 -0.12 -0.14 0.55 -0.10 0.13 0.36 11 1 -0.08 0.05 -0.39 0.05 0.01 0.07 -0.13 -0.09 0.39 12 1 0.13 -0.02 0.06 -0.10 -0.11 0.36 -0.12 0.07 0.46 13 1 -0.03 -0.00 -0.38 0.15 0.06 -0.08 -0.20 -0.09 0.26 14 6 0.02 -0.07 0.03 -0.08 0.02 0.20 -0.00 -0.12 0.10 15 8 0.06 0.05 -0.00 -0.04 -0.00 -0.10 0.12 0.03 0.00 16 1 0.18 0.07 0.27 -0.31 -0.11 0.36 0.28 0.06 0.29 17 8 -0.09 0.01 -0.04 0.08 0.01 -0.05 -0.09 -0.03 -0.07 18 8 -0.16 -0.01 0.05 0.02 0.00 0.03 0.02 -0.00 -0.04 19 1 0.28 -0.02 0.13 -0.13 -0.01 -0.08 0.08 0.01 0.07 20 1 0.21 -0.01 0.08 -0.03 -0.00 -0.04 -0.07 0.01 0.02 21 1 0.30 -0.01 0.11 -0.03 0.00 -0.04 -0.11 -0.00 0.01 22 23 24 A A A Frequencies -- 776.0178 811.2056 839.8370 Red. masses -- 2.3821 3.0137 3.1346 Frc consts -- 0.8452 1.1684 1.3026 IR Inten -- 16.5987 0.2081 22.0394 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.03 0.00 0.00 -0.00 0.00 -0.01 -0.04 2 6 0.01 -0.00 -0.04 0.00 0.00 -0.01 0.04 -0.01 -0.07 3 8 -0.06 0.01 0.00 0.00 -0.00 0.02 0.06 0.03 0.21 4 6 -0.08 -0.08 0.13 -0.01 -0.00 0.03 -0.01 -0.04 -0.13 5 6 0.02 -0.04 -0.06 0.04 0.01 -0.21 -0.04 -0.08 -0.00 6 6 0.06 -0.01 -0.01 -0.00 -0.01 0.02 -0.04 -0.12 0.03 7 6 0.12 0.01 -0.07 0.02 -0.00 0.01 0.12 -0.00 0.11 8 6 -0.03 0.08 -0.02 -0.03 0.00 0.10 -0.08 0.14 0.00 9 6 -0.04 -0.05 -0.07 -0.02 -0.00 0.05 -0.06 -0.01 -0.05 10 1 0.05 -0.15 0.11 0.11 0.06 -0.59 -0.01 -0.13 0.37 11 1 -0.14 0.02 0.45 0.08 0.05 -0.51 -0.14 0.10 -0.16 12 1 0.01 -0.15 0.54 0.08 0.02 -0.34 0.23 0.00 -0.47 13 1 -0.09 -0.02 0.44 -0.05 -0.02 0.18 -0.10 0.00 -0.42 14 6 -0.02 0.07 0.05 -0.09 -0.04 0.30 0.01 0.04 -0.00 15 8 -0.07 -0.01 -0.04 0.02 0.01 -0.07 -0.04 -0.00 -0.01 16 1 -0.26 -0.06 -0.07 -0.07 -0.03 0.18 -0.13 -0.03 -0.05 17 8 0.07 0.04 0.01 0.02 0.02 -0.08 0.02 0.04 0.02 18 8 -0.02 -0.00 -0.04 0.00 -0.00 -0.00 0.02 -0.00 -0.07 19 1 0.14 0.01 0.06 0.02 -0.00 0.01 0.22 0.02 0.15 20 1 0.09 0.00 0.04 -0.02 -0.00 -0.00 -0.15 0.03 0.04 21 1 0.07 0.00 0.03 -0.00 -0.00 0.01 -0.21 -0.01 0.01 25 26 27 A A A Frequencies -- 892.8045 929.9462 982.4385 Red. masses -- 2.1326 4.1403 1.3913 Frc consts -- 1.0015 2.1096 0.7912 IR Inten -- 8.6348 40.8958 3.5405 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.04 0.15 0.00 0.02 0.01 -0.00 -0.01 2 6 -0.04 -0.00 -0.03 -0.05 -0.00 -0.10 -0.00 -0.00 -0.01 3 8 -0.12 0.00 0.01 -0.19 0.02 0.23 -0.01 0.00 0.02 4 6 -0.03 0.01 0.08 -0.02 0.04 -0.17 -0.00 0.00 -0.03 5 6 0.04 0.05 -0.07 -0.00 0.03 0.10 0.01 0.01 -0.03 6 6 0.02 0.06 0.09 0.07 0.10 -0.05 -0.02 -0.01 0.10 7 6 -0.07 -0.01 0.05 -0.04 0.01 -0.04 0.00 0.00 -0.01 8 6 0.06 -0.08 -0.01 0.07 -0.11 0.05 0.03 0.01 -0.11 9 6 0.05 0.01 -0.12 0.01 -0.03 0.11 -0.02 -0.01 0.09 10 1 -0.12 -0.05 0.63 0.10 0.03 -0.46 0.10 0.05 -0.51 11 1 0.08 -0.07 0.19 0.22 -0.03 -0.34 -0.11 -0.07 0.61 12 1 0.04 0.07 -0.47 -0.10 0.01 0.27 -0.01 -0.00 0.06 13 1 0.19 0.07 -0.35 0.05 0.02 0.38 0.12 0.05 -0.53 14 6 -0.02 -0.02 0.05 0.01 -0.00 -0.06 -0.01 -0.00 0.02 15 8 0.02 0.00 -0.01 0.01 -0.00 0.02 0.00 0.00 -0.00 16 1 0.04 0.01 0.02 0.04 0.01 0.01 0.00 -0.00 -0.00 17 8 -0.00 -0.01 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.00 18 8 -0.01 -0.00 -0.05 0.00 -0.02 -0.15 0.00 -0.00 -0.01 19 1 0.06 0.00 0.01 0.30 0.01 0.15 0.04 0.00 0.02 20 1 0.14 -0.00 0.02 0.09 0.02 0.06 -0.01 0.00 0.01 21 1 0.15 0.01 0.02 0.07 -0.01 0.06 -0.02 -0.00 0.01 28 29 30 A A A Frequencies -- 1004.2944 1018.8369 1058.1844 Red. masses -- 1.3364 1.9393 2.6359 Frc consts -- 0.7942 1.1861 1.7390 IR Inten -- 0.3028 59.8926 29.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.00 0.18 -0.01 0.03 0.03 2 6 0.00 -0.00 0.00 -0.13 0.01 -0.01 0.00 -0.03 -0.00 3 8 -0.00 -0.00 -0.00 0.09 0.00 0.03 0.02 -0.00 -0.00 4 6 0.00 0.00 -0.01 0.04 0.00 -0.02 0.02 0.04 0.01 5 6 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.08 0.06 -0.01 6 6 -0.02 -0.01 0.09 -0.02 -0.05 -0.00 -0.03 0.09 0.01 7 6 0.02 0.01 -0.11 -0.01 0.00 -0.01 0.23 0.05 0.05 8 6 -0.01 -0.01 0.08 -0.03 0.04 -0.00 0.03 -0.15 -0.01 9 6 0.01 0.00 -0.03 0.00 -0.01 0.01 -0.14 -0.09 -0.04 10 1 -0.03 -0.02 0.17 0.03 -0.01 -0.03 -0.56 0.15 -0.08 11 1 0.09 0.05 -0.44 -0.02 0.05 -0.01 -0.14 -0.26 -0.06 12 1 -0.12 -0.06 0.62 -0.02 -0.00 0.02 0.24 0.25 0.08 13 1 0.13 0.05 -0.57 -0.01 -0.05 -0.04 -0.38 0.31 -0.06 14 6 -0.01 -0.00 0.01 0.02 -0.00 0.00 -0.06 0.02 -0.02 15 8 0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.07 -0.00 0.02 16 1 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.04 -0.03 -0.02 17 8 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.11 -0.00 0.00 -0.01 19 1 0.01 0.00 0.01 -0.52 -0.01 -0.30 -0.11 -0.06 -0.06 20 1 -0.01 0.00 0.00 0.52 -0.06 -0.04 -0.02 -0.04 -0.07 21 1 -0.01 -0.00 0.00 0.51 0.09 -0.06 0.15 -0.00 0.03 31 32 33 A A A Frequencies -- 1065.2926 1104.5479 1128.4322 Red. masses -- 1.7825 4.1471 1.8951 Frc consts -- 1.1918 2.9810 1.4218 IR Inten -- 4.6013 22.2010 102.7235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.17 0.00 0.00 -0.02 0.01 0.01 0.01 -0.02 2 6 0.00 0.19 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.01 3 8 0.00 -0.02 -0.00 -0.08 -0.01 -0.01 -0.03 -0.01 -0.01 4 6 -0.01 0.00 0.00 0.10 0.06 0.03 0.03 0.06 0.01 5 6 -0.00 -0.00 -0.00 -0.09 0.25 0.01 0.08 0.04 0.02 6 6 -0.00 0.02 0.00 -0.00 -0.14 -0.02 -0.03 -0.13 -0.02 7 6 0.02 0.01 0.01 0.05 -0.03 0.01 -0.00 0.07 0.01 8 6 0.01 -0.03 -0.00 -0.03 0.15 0.01 0.05 0.03 0.01 9 6 -0.02 -0.00 -0.00 -0.01 -0.16 -0.02 -0.10 -0.07 -0.03 10 1 -0.09 0.04 -0.02 0.24 -0.31 0.00 -0.42 0.12 -0.07 11 1 -0.01 -0.04 -0.01 0.21 0.30 0.08 0.42 0.24 0.11 12 1 0.02 0.06 0.01 0.05 -0.12 -0.01 -0.02 0.54 0.05 13 1 -0.05 0.05 -0.01 0.45 -0.40 0.08 0.16 -0.25 0.01 14 6 0.02 -0.01 0.00 -0.19 0.06 -0.05 0.09 -0.04 0.03 15 8 -0.01 -0.00 -0.00 0.19 0.00 0.06 -0.09 -0.01 -0.03 16 1 0.01 0.00 0.01 -0.14 -0.08 -0.05 0.25 0.08 0.09 17 8 0.00 0.00 0.00 -0.04 -0.11 -0.03 0.01 0.02 0.01 18 8 0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 19 1 -0.01 0.36 -0.01 -0.04 0.06 -0.03 0.07 -0.02 0.04 20 1 0.53 0.16 0.29 0.09 0.01 0.03 -0.05 0.01 0.00 21 1 -0.53 0.14 -0.30 -0.06 0.04 -0.07 -0.01 -0.02 0.03 34 35 36 A A A Frequencies -- 1180.8742 1201.9288 1218.9666 Red. masses -- 1.2887 2.3156 2.0800 Frc consts -- 1.0588 1.9709 1.8209 IR Inten -- 42.2504 192.4571 478.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.06 0.00 0.04 -0.03 0.00 0.02 2 6 -0.05 -0.00 0.02 0.19 -0.00 -0.08 0.11 -0.00 -0.05 3 8 0.04 -0.00 -0.01 -0.12 -0.00 0.02 -0.10 -0.00 0.01 4 6 -0.05 0.02 -0.01 0.11 -0.03 0.02 0.11 0.02 0.03 5 6 -0.03 0.05 -0.00 0.10 -0.11 0.01 -0.01 0.12 0.01 6 6 0.03 0.00 0.00 0.01 -0.04 -0.00 -0.08 0.01 -0.01 7 6 0.02 0.06 0.01 -0.05 0.05 -0.00 0.04 -0.04 0.00 8 6 -0.05 -0.04 -0.01 -0.03 -0.00 -0.01 -0.03 0.02 -0.00 9 6 0.02 -0.04 -0.00 0.01 0.05 0.01 0.03 -0.04 0.00 10 1 0.39 -0.27 0.05 -0.03 0.08 -0.01 0.27 -0.19 0.02 11 1 -0.47 -0.29 -0.12 -0.37 -0.19 -0.09 -0.23 -0.09 -0.05 12 1 0.01 0.51 0.05 -0.06 0.60 0.05 0.04 -0.30 -0.02 13 1 0.31 -0.16 0.05 0.06 -0.08 0.00 -0.37 0.18 -0.06 14 6 0.02 -0.02 0.01 -0.03 0.03 -0.01 0.07 -0.05 0.02 15 8 -0.02 -0.01 -0.01 0.03 0.03 0.02 -0.09 -0.05 -0.03 16 1 0.16 0.04 0.06 -0.36 -0.08 -0.13 0.60 0.15 0.20 17 8 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.01 18 8 0.01 0.00 -0.00 -0.03 -0.00 0.01 -0.02 0.00 0.01 19 1 0.09 0.00 0.05 -0.31 -0.01 -0.19 -0.16 -0.01 -0.10 20 1 -0.02 0.02 0.03 0.04 -0.08 -0.10 0.01 -0.04 -0.06 21 1 -0.01 -0.02 0.03 0.04 0.08 -0.10 0.02 0.04 -0.05 37 38 39 A A A Frequencies -- 1232.6048 1294.2122 1330.3767 Red. masses -- 3.2016 1.5771 7.2216 Frc consts -- 2.8659 1.5564 7.5307 IR Inten -- 69.5372 35.9371 8.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.26 -0.01 -0.07 -0.01 0.00 0.00 -0.02 -0.00 0.01 3 8 0.06 0.01 0.05 -0.02 0.02 0.00 0.06 -0.00 0.01 4 6 -0.26 0.01 -0.04 0.07 -0.15 -0.01 -0.09 -0.28 -0.05 5 6 -0.12 0.03 -0.02 -0.10 0.00 -0.02 0.31 0.20 0.08 6 6 0.08 0.06 0.02 -0.02 0.05 0.00 -0.23 0.14 -0.03 7 6 0.01 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.28 -0.03 8 6 0.07 -0.05 0.01 0.02 0.05 0.01 0.23 0.10 0.06 9 6 -0.06 0.00 -0.01 0.03 0.04 0.01 -0.27 0.15 -0.04 10 1 0.07 -0.09 0.01 -0.48 0.36 -0.06 0.36 -0.24 0.04 11 1 0.40 0.13 0.09 -0.27 -0.11 -0.07 -0.16 -0.13 -0.04 12 1 0.02 -0.08 -0.01 0.02 -0.14 -0.01 -0.01 0.45 0.04 13 1 0.47 -0.16 0.08 0.55 -0.27 0.09 0.01 0.01 0.01 14 6 0.04 -0.02 0.01 -0.02 0.01 -0.01 -0.06 0.03 -0.01 15 8 -0.02 -0.01 -0.01 -0.01 -0.03 -0.01 0.02 0.01 0.01 16 1 0.17 0.04 0.05 0.29 0.06 0.10 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.02 0.01 -0.00 -0.05 -0.01 18 8 -0.04 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.43 -0.03 -0.25 0.02 0.01 0.01 0.01 0.01 0.01 20 1 0.00 -0.12 -0.15 0.01 0.01 0.01 0.01 0.01 0.02 21 1 0.03 0.10 -0.13 0.01 -0.01 0.01 0.01 -0.00 0.00 40 41 42 A A A Frequencies -- 1379.4462 1399.7821 1472.2388 Red. masses -- 2.3340 1.3122 1.0497 Frc consts -- 2.6167 1.5149 1.3406 IR Inten -- 113.7987 46.5899 16.5509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.14 0.00 -0.06 0.03 0.00 -0.04 2 6 0.01 -0.01 -0.00 0.05 0.00 -0.02 0.02 0.00 0.00 3 8 -0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 4 6 0.03 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.04 0.09 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 6 -0.07 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.03 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 10 1 -0.06 -0.00 -0.01 0.02 -0.01 0.00 0.01 -0.00 0.00 11 1 -0.18 -0.10 -0.05 0.03 0.01 0.01 0.02 0.01 0.00 12 1 0.04 -0.28 -0.02 -0.00 0.02 0.00 0.00 0.02 0.00 13 1 0.21 -0.12 0.03 -0.00 0.01 -0.00 0.00 0.00 0.00 14 6 0.25 -0.11 0.06 -0.01 0.01 -0.00 0.00 0.00 0.00 15 8 -0.03 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.77 -0.15 -0.27 0.04 0.01 0.01 -0.00 -0.00 0.00 17 8 -0.07 -0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 19 1 0.03 -0.03 0.03 0.33 -0.03 0.36 -0.32 -0.03 -0.34 20 1 0.06 0.02 0.00 0.54 0.25 0.14 -0.07 0.36 0.49 21 1 0.04 -0.03 0.03 0.51 -0.24 0.17 -0.09 -0.35 0.52 43 44 45 A A A Frequencies -- 1476.6343 1487.0151 1516.6343 Red. masses -- 1.0473 2.3488 2.5527 Frc consts -- 1.3455 3.0600 3.4594 IR Inten -- 7.8346 55.9243 21.5957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 2 6 0.00 -0.02 0.00 -0.02 0.00 -0.00 0.03 -0.00 0.00 3 8 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.02 0.01 0.01 4 6 0.00 -0.00 0.00 0.11 -0.08 0.01 -0.13 -0.10 -0.03 5 6 -0.01 0.00 -0.00 -0.15 0.01 -0.03 -0.00 0.17 0.02 6 6 0.00 0.00 0.00 0.07 0.07 0.02 0.14 -0.08 0.02 7 6 0.00 -0.00 0.00 0.06 -0.16 -0.01 -0.07 -0.07 -0.02 8 6 -0.00 -0.00 -0.00 -0.14 -0.03 -0.03 -0.02 0.10 0.01 9 6 -0.00 0.00 0.00 -0.01 0.10 0.01 0.16 -0.08 0.02 10 1 0.01 -0.00 0.00 0.23 -0.02 0.04 -0.48 0.30 -0.06 11 1 0.02 0.01 0.00 0.49 0.35 0.13 -0.24 -0.01 -0.05 12 1 0.00 0.02 0.00 0.05 0.63 0.07 -0.10 0.33 0.02 13 1 0.00 0.00 0.00 -0.04 0.15 0.01 -0.51 0.30 -0.07 14 6 0.01 -0.00 0.00 0.06 -0.04 0.01 0.02 -0.01 0.01 15 8 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 16 1 -0.01 -0.00 -0.00 -0.09 -0.02 -0.03 -0.05 -0.01 -0.02 17 8 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.01 18 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 19 1 -0.01 0.72 -0.01 0.02 -0.05 0.01 -0.01 0.00 -0.00 20 1 -0.41 0.07 0.24 0.02 -0.03 -0.05 0.01 0.01 0.01 21 1 0.45 0.04 -0.20 -0.04 0.02 -0.02 0.01 -0.01 0.00 46 47 48 A A A Frequencies -- 1612.4264 1644.3377 1770.3785 Red. masses -- 6.0599 6.0012 9.2517 Frc consts -- 9.2827 9.5603 17.0847 IR Inten -- 3.8654 57.5789 380.7203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 2 6 -0.03 -0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.01 -0.04 3 8 0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 4 6 0.10 0.23 0.04 0.13 -0.24 -0.00 0.03 -0.01 0.00 5 6 -0.22 -0.17 -0.06 -0.13 0.15 -0.01 -0.06 -0.08 -0.02 6 6 0.16 0.05 0.04 0.25 -0.23 0.03 0.05 0.00 0.01 7 6 -0.13 -0.23 -0.05 -0.11 0.27 0.01 -0.02 -0.00 -0.00 8 6 0.32 0.22 0.08 0.14 -0.10 0.02 0.02 0.00 0.00 9 6 -0.17 -0.10 -0.04 -0.26 0.20 -0.03 -0.03 0.01 -0.00 10 1 -0.03 -0.20 -0.03 0.36 -0.17 0.05 0.03 -0.02 0.00 11 1 -0.52 -0.25 -0.13 0.00 -0.20 -0.02 -0.02 -0.02 -0.01 12 1 -0.16 0.27 -0.01 -0.11 -0.35 -0.06 -0.02 0.04 -0.00 13 1 -0.10 0.21 -0.00 -0.42 0.14 -0.07 -0.05 0.08 -0.01 14 6 -0.00 -0.05 -0.01 0.01 -0.04 -0.00 0.29 0.60 0.17 15 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.04 -0.05 -0.02 16 1 -0.02 -0.01 -0.00 -0.06 -0.02 -0.02 0.51 0.11 0.17 17 8 0.02 0.05 0.01 0.00 0.01 0.00 -0.20 -0.36 -0.11 18 8 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 19 1 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 20 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 1817.9882 3052.0744 3110.8917 Red. masses -- 11.6413 1.0361 1.0997 Frc consts -- 22.6692 5.6864 6.2706 IR Inten -- 233.5486 1.6346 3.1749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.05 0.04 -0.00 0.03 -0.00 -0.09 0.00 2 6 0.28 0.06 0.72 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 8 -0.04 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.04 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 15 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.03 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 8 -0.13 -0.04 -0.48 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.16 0.01 0.18 -0.28 0.00 0.32 0.02 -0.02 -0.02 20 1 -0.08 -0.08 -0.12 -0.09 0.52 -0.38 -0.10 0.55 -0.42 21 1 -0.10 0.07 -0.13 -0.07 -0.52 -0.35 0.08 0.57 0.41 52 53 54 A A A Frequencies -- 3155.6465 3172.8002 3187.0902 Red. masses -- 1.1033 1.0870 1.0909 Frc consts -- 6.4733 6.4469 6.5289 IR Inten -- 5.6124 2.3159 8.8836 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.08 -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 8 -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 0.01 0.01 0.00 0.01 0.02 0.00 7 6 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 -0.00 -0.01 8 6 0.00 -0.00 -0.00 0.03 -0.06 0.00 -0.01 0.03 0.00 9 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.03 -0.01 10 1 -0.00 -0.00 -0.00 -0.14 -0.24 -0.05 0.22 0.38 0.08 11 1 -0.00 0.00 -0.00 -0.39 0.69 -0.01 0.18 -0.33 0.00 12 1 0.00 0.00 0.00 0.51 -0.00 0.10 0.74 0.00 0.15 13 1 -0.00 -0.00 -0.00 -0.06 -0.11 -0.02 -0.13 -0.24 -0.05 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 8 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 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.60 0.00 0.67 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.05 -0.23 0.15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.04 0.25 0.16 -0.00 -0.00 -0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3196.6506 3206.0278 3748.1503 Red. masses -- 1.0945 1.0937 1.0641 Frc consts -- 6.5896 6.6232 8.8075 IR Inten -- 3.3722 4.1785 92.2820 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 8 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 -0.01 -0.02 -0.00 -0.04 -0.07 -0.01 0.00 -0.00 0.00 7 6 0.02 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 8 6 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 9 6 -0.04 -0.06 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 10 1 0.42 0.71 0.15 -0.06 -0.10 -0.02 -0.00 0.00 0.00 11 1 -0.23 0.39 -0.00 0.06 -0.11 0.00 -0.00 0.00 0.00 12 1 -0.17 -0.00 -0.03 0.34 -0.00 0.07 -0.00 -0.00 -0.00 13 1 0.11 0.21 0.04 0.43 0.79 0.16 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 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.06 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.30 0.95 0.06 17 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 8 -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 1 0.00 0.00 0.00 -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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 180.04226 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1604.351117 2402.203924 3608.632322 X 0.999804 -0.015998 0.011695 Y 0.015948 0.999863 0.004329 Z -0.011763 -0.004142 0.999922 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05399 0.03606 0.02400 Rotational constants (GHZ): 1.12490 0.75129 0.50012 Zero-point vibrational energy 410230.5 (Joules/Mol) 98.04744 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.14 96.38 102.49 130.49 140.71 (Kelvin) 197.94 329.25 396.72 447.35 518.37 586.82 631.40 746.31 782.77 800.76 864.11 865.95 921.84 961.92 1038.51 1073.61 1116.52 1167.14 1208.34 1284.55 1337.99 1413.51 1444.96 1465.88 1522.49 1532.72 1589.20 1623.56 1699.01 1729.31 1753.82 1773.44 1862.08 1914.12 1984.72 2013.97 2118.22 2124.55 2139.48 2182.10 2319.92 2365.84 2547.18 2615.68 4391.25 4475.88 4540.27 4564.95 4585.51 4599.27 4612.76 5392.75 Zero-point correction= 0.156249 (Hartree/Particle) Thermal correction to Energy= 0.168074 Thermal correction to Enthalpy= 0.169018 Thermal correction to Gibbs Free Energy= 0.116507 Sum of electronic and zero-point Energies= -648.747287 Sum of electronic and thermal Energies= -648.735462 Sum of electronic and thermal Enthalpies= -648.734518 Sum of electronic and thermal Free Energies= -648.787029 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.468 43.114 110.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 31.009 Vibrational 103.690 37.153 38.039 Vibration 1 0.593 1.985 6.415 Vibration 2 0.598 1.970 4.240 Vibration 3 0.598 1.968 4.119 Vibration 4 0.602 1.956 3.645 Vibration 5 0.603 1.951 3.498 Vibration 6 0.614 1.916 2.837 Vibration 7 0.652 1.797 1.888 Vibration 8 0.677 1.718 1.560 Vibration 9 0.700 1.653 1.357 Vibration 10 0.735 1.554 1.121 Vibration 11 0.772 1.453 0.934 Vibration 12 0.799 1.385 0.830 Vibration 13 0.874 1.209 0.613 Vibration 14 0.899 1.153 0.557 Vibration 15 0.912 1.125 0.531 Vibration 16 0.959 1.031 0.449 Vibration 17 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.257424D-53 -53.589350 -123.394039 Total V=0 0.190513D+19 18.279926 42.091084 Vib (Bot) 0.203078D-67 -67.692337 -155.867367 Vib (Bot) 1 0.927152D+01 0.967151 2.226948 Vib (Bot) 2 0.307992D+01 0.488540 1.124904 Vib (Bot) 3 0.289467D+01 0.461598 1.062870 Vib (Bot) 4 0.226676D+01 0.355406 0.818353 Vib (Bot) 5 0.209940D+01 0.322096 0.741653 Vib (Bot) 6 0.147892D+01 0.169944 0.391310 Vib (Bot) 7 0.861125D+00 -0.064934 -0.149516 Vib (Bot) 8 0.698837D+00 -0.155624 -0.358338 Vib (Bot) 9 0.607842D+00 -0.216209 -0.497840 Vib (Bot) 10 0.508636D+00 -0.293593 -0.676024 Vib (Bot) 11 0.434477D+00 -0.362034 -0.833613 Vib (Bot) 12 0.394283D+00 -0.404192 -0.930687 Vib (Bot) 13 0.311547D+00 -0.506477 -1.166207 Vib (Bot) 14 0.290096D+00 -0.537459 -1.237544 Vib (Bot) 15 0.280196D+00 -0.552539 -1.272268 Vib (Bot) 16 0.248471D+00 -0.604724 -1.392428 Vib (Bot) 17 0.247617D+00 -0.606219 -1.395871 Vib (V=0) 0.150293D+05 4.176939 9.617757 Vib (V=0) 1 0.978499D+01 0.990561 2.280850 Vib (V=0) 2 0.362024D+01 0.558738 1.286541 Vib (V=0) 3 0.343753D+01 0.536247 1.234754 Vib (V=0) 4 0.282125D+01 0.450442 1.037181 Vib (V=0) 5 0.265812D+01 0.424575 0.977620 Vib (V=0) 6 0.206115D+01 0.314110 0.723265 Vib (V=0) 7 0.149576D+01 0.174862 0.402634 Vib (V=0) 8 0.135929D+01 0.133311 0.306960 Vib (V=0) 9 0.128707D+01 0.109601 0.252365 Vib (V=0) 10 0.121324D+01 0.083946 0.193294 Vib (V=0) 11 0.116240D+01 0.065355 0.150484 Vib (V=0) 12 0.113676D+01 0.055667 0.128179 Vib (V=0) 13 0.108912D+01 0.037075 0.085369 Vib (V=0) 14 0.107806D+01 0.032644 0.075165 Vib (V=0) 15 0.107316D+01 0.030663 0.070605 Vib (V=0) 16 0.105833D+01 0.024623 0.056697 Vib (V=0) 17 0.105796D+01 0.024467 0.056338 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949545D+08 7.977516 18.368908 Rotational 0.133497D+07 6.125472 14.104420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004853 0.000002022 -0.000000850 2 6 0.000041977 -0.000002662 -0.000002508 3 8 -0.000027946 0.000001451 -0.000003989 4 6 0.000007205 -0.000012648 0.000004161 5 6 -0.000007505 0.000030409 0.000003462 6 6 0.000000946 -0.000003589 0.000001341 7 6 0.000000710 -0.000003697 -0.000002796 8 6 -0.000000565 0.000003665 0.000007186 9 6 -0.000003547 0.000003940 -0.000009899 10 1 -0.000000548 -0.000000236 0.000002189 11 1 -0.000000425 0.000000499 0.000000050 12 1 -0.000000851 0.000001187 -0.000000039 13 1 -0.000000068 0.000000734 -0.000001678 14 6 0.000012119 -0.000049229 -0.000022628 15 8 -0.000001194 0.000005807 0.000003565 16 1 0.000001748 -0.000001464 0.000000471 17 8 -0.000004745 0.000026172 0.000014707 18 8 -0.000013257 0.000001168 0.000006470 19 1 0.000001367 -0.000000759 0.000001309 20 1 0.000000572 -0.000001718 -0.000000386 21 1 -0.000001141 -0.000001052 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049229 RMS 0.000011515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030574 RMS 0.000005289 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 --- 0.00042 0.00102 0.00718 0.01589 0.01733 Eigenvalues --- 0.01764 0.01965 0.02118 0.02239 0.02473 Eigenvalues --- 0.02697 0.02768 0.02957 0.03027 0.04711 Eigenvalues --- 0.05500 0.05575 0.06900 0.10894 0.11391 Eigenvalues --- 0.12269 0.12365 0.12386 0.13070 0.13894 Eigenvalues --- 0.15292 0.17256 0.18675 0.19409 0.19462 Eigenvalues --- 0.20399 0.20653 0.21949 0.24036 0.24983 Eigenvalues --- 0.26677 0.32136 0.33685 0.33773 0.34369 Eigenvalues --- 0.34821 0.35128 0.35671 0.35855 0.36038 Eigenvalues --- 0.36946 0.37365 0.39450 0.41246 0.44063 Eigenvalues --- 0.45276 0.46348 0.50821 0.50992 0.55122 Eigenvalues --- 0.84610 0.88612 Angle between quadratic step and forces= 83.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030399 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83684 0.00000 0.00000 0.00001 0.00001 2.83684 R2 2.05385 -0.00000 0.00000 -0.00001 -0.00001 2.05385 R3 2.06276 -0.00000 0.00000 -0.00001 -0.00001 2.06275 R4 2.06198 -0.00000 0.00000 0.00001 0.00001 2.06199 R5 2.59651 -0.00002 0.00000 -0.00011 -0.00011 2.59641 R6 2.26325 0.00001 0.00000 0.00003 0.00003 2.26328 R7 2.62592 0.00000 0.00000 0.00001 0.00001 2.62593 R8 2.64810 0.00001 0.00000 0.00003 0.00003 2.64813 R9 2.62216 -0.00001 0.00000 -0.00003 -0.00003 2.62213 R10 2.64685 -0.00000 0.00000 -0.00001 -0.00001 2.64684 R11 2.81561 -0.00002 0.00000 -0.00008 -0.00008 2.81553 R12 2.61615 0.00000 0.00000 0.00001 0.00001 2.61616 R13 2.04412 -0.00000 0.00000 -0.00000 -0.00000 2.04412 R14 2.62954 -0.00000 0.00000 -0.00002 -0.00002 2.62952 R15 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R16 2.62220 0.00000 0.00000 0.00002 0.00002 2.62221 R17 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 R18 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R19 2.55917 -0.00001 0.00000 -0.00002 -0.00002 2.55914 R20 2.28307 0.00003 0.00000 0.00005 0.00005 2.28312 R21 1.83378 -0.00000 0.00000 -0.00000 -0.00000 1.83378 A1 1.91063 -0.00000 0.00000 -0.00002 -0.00002 1.91060 A2 1.90592 0.00000 0.00000 0.00006 0.00006 1.90599 A3 1.92497 0.00000 0.00000 -0.00003 -0.00003 1.92494 A4 1.92083 0.00000 0.00000 0.00005 0.00005 1.92088 A5 1.92454 -0.00000 0.00000 -0.00005 -0.00005 1.92449 A6 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A7 1.92067 0.00001 0.00000 0.00005 0.00005 1.92072 A8 2.20984 -0.00001 0.00000 -0.00006 -0.00006 2.20978 A9 2.15266 -0.00000 0.00000 0.00001 0.00001 2.15267 A10 2.06441 0.00000 0.00000 0.00004 0.00004 2.06445 A11 2.14084 -0.00000 0.00000 -0.00002 -0.00002 2.14082 A12 2.03360 0.00000 0.00000 -0.00000 -0.00000 2.03360 A13 2.10726 0.00000 0.00000 0.00002 0.00002 2.10729 A14 2.05861 -0.00000 0.00000 -0.00002 -0.00002 2.05859 A15 2.20399 -0.00000 0.00000 -0.00003 -0.00003 2.20396 A16 2.02058 0.00001 0.00000 0.00005 0.00005 2.02063 A17 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 A18 2.05126 -0.00000 0.00000 -0.00001 -0.00001 2.05125 A19 2.11125 0.00000 0.00000 0.00001 0.00001 2.11126 A20 2.08733 0.00000 0.00000 0.00001 0.00001 2.08734 A21 2.09429 -0.00000 0.00000 -0.00001 -0.00001 2.09428 A22 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A23 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A24 2.10132 0.00000 0.00000 0.00001 0.00001 2.10133 A25 2.08882 -0.00000 0.00000 -0.00001 -0.00001 2.08881 A26 2.09940 -0.00000 0.00000 -0.00001 -0.00001 2.09939 A27 2.06817 0.00000 0.00000 0.00002 0.00002 2.06819 A28 2.11561 -0.00000 0.00000 -0.00001 -0.00001 2.11560 A29 2.01037 0.00001 0.00000 0.00005 0.00005 2.01042 A30 2.15644 -0.00000 0.00000 -0.00002 -0.00002 2.15642 A31 2.11626 -0.00001 0.00000 -0.00003 -0.00003 2.11623 A32 1.84100 -0.00000 0.00000 -0.00002 -0.00002 1.84098 D1 3.06965 0.00000 0.00000 0.00070 0.00070 3.07035 D2 -0.06608 -0.00000 0.00000 0.00071 0.00071 -0.06537 D3 -1.10954 0.00000 0.00000 0.00078 0.00078 -1.10877 D4 2.03791 -0.00000 0.00000 0.00079 0.00079 2.03870 D5 0.94912 0.00000 0.00000 0.00079 0.00079 0.94991 D6 -2.18662 0.00000 0.00000 0.00080 0.00080 -2.18581 D7 3.10049 -0.00000 0.00000 0.00008 0.00008 3.10057 D8 -0.04673 0.00000 0.00000 0.00007 0.00007 -0.04666 D9 -1.39746 0.00000 0.00000 0.00010 0.00010 -1.39736 D10 1.80223 0.00000 0.00000 0.00008 0.00008 1.80231 D11 -3.09055 -0.00000 0.00000 -0.00004 -0.00004 -3.09059 D12 0.04972 -0.00000 0.00000 -0.00006 -0.00006 0.04966 D13 -0.00945 -0.00000 0.00000 -0.00002 -0.00002 -0.00946 D14 3.13082 -0.00000 0.00000 -0.00003 -0.00003 3.13079 D15 3.08804 0.00000 0.00000 0.00002 0.00002 3.08807 D16 -0.05442 0.00000 0.00000 0.00002 0.00002 -0.05440 D17 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D18 -3.13911 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D19 0.00927 0.00000 0.00000 0.00002 0.00002 0.00928 D20 -3.13405 0.00000 0.00000 0.00001 0.00001 -3.13404 D21 -3.13114 0.00000 0.00000 0.00003 0.00003 -3.13111 D22 0.00872 0.00000 0.00000 0.00002 0.00002 0.00875 D23 -0.11400 0.00000 0.00000 -0.00016 -0.00016 -0.11415 D24 3.04355 -0.00000 0.00000 -0.00014 -0.00014 3.04341 D25 3.02630 0.00000 0.00000 -0.00017 -0.00017 3.02613 D26 -0.09934 -0.00000 0.00000 -0.00015 -0.00015 -0.09949 D27 -0.00290 -0.00000 0.00000 -0.00001 -0.00001 -0.00291 D28 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D29 3.14048 -0.00000 0.00000 0.00000 0.00000 3.14048 D30 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00166 D31 -0.00350 -0.00000 0.00000 -0.00001 -0.00001 -0.00351 D32 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 D33 3.13865 -0.00000 0.00000 -0.00001 -0.00001 3.13863 D34 0.00054 -0.00000 0.00000 -0.00002 -0.00002 0.00052 D35 0.00327 0.00000 0.00000 0.00001 0.00001 0.00328 D36 -3.13743 0.00000 0.00000 0.00002 0.00002 -3.13741 D37 3.14141 0.00000 0.00000 0.00002 0.00002 3.14142 D38 0.00071 0.00000 0.00000 0.00002 0.00002 0.00073 D39 3.13080 0.00000 0.00000 0.00002 0.00002 3.13082 D40 -0.02635 0.00000 0.00000 0.00001 0.00001 -0.02634 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-5.628884D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5012 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.374 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1977 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3896 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3876 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4007 -DE/DX = 0.0 ! ! R11 R(5,14) 1.49 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3844 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0817 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3915 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0826 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3876 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0833 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0824 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3543 -DE/DX = 0.0 ! ! R20 R(14,17) 1.2081 -DE/DX = 0.0 ! ! R21 R(15,16) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.4708 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2014 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.2926 -DE/DX = 0.0 ! ! A4 A(19,1,20) 110.0555 -DE/DX = 0.0 ! ! A5 A(19,1,21) 110.2681 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.5251 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0461 -DE/DX = 0.0 ! ! A8 A(1,2,18) 126.6147 -DE/DX = 0.0 ! ! A9 A(3,2,18) 123.3383 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2822 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.6611 -DE/DX = 0.0 ! ! A12 A(3,4,9) 116.5168 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.7373 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.9499 -DE/DX = 0.0 ! ! A15 A(4,5,14) 126.2792 -DE/DX = 0.0 ! ! A16 A(6,5,14) 115.7708 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.5059 -DE/DX = 0.0 ! ! A18 A(5,6,13) 117.5284 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.9657 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.5952 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.994 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.4108 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.9222 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.3969 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.6805 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.287 -DE/DX = 0.0 ! ! A27 A(4,9,10) 118.4973 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.2157 -DE/DX = 0.0 ! ! A29 A(5,14,15) 115.1857 -DE/DX = 0.0 ! ! A30 A(5,14,17) 123.5551 -DE/DX = 0.0 ! ! A31 A(15,14,17) 121.2528 -DE/DX = 0.0 ! ! A32 A(14,15,16) 105.4817 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 175.8782 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) -3.786 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -63.5721 -DE/DX = 0.0 ! ! D4 D(20,1,2,18) 116.7636 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 54.3803 -DE/DX = 0.0 ! ! D6 D(21,1,2,18) -125.284 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.645 -DE/DX = 0.0 ! ! D8 D(18,2,3,4) -2.6776 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -80.0686 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 103.2603 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -177.0756 -DE/DX = 0.0 ! ! D12 D(3,4,5,14) 2.8485 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -0.5413 -DE/DX = 0.0 ! ! D14 D(9,4,5,14) 179.3828 -DE/DX = 0.0 ! ! D15 D(3,4,9,8) 176.9318 -DE/DX = 0.0 ! ! D16 D(3,4,9,10) -3.118 -DE/DX = 0.0 ! ! D17 D(5,4,9,8) 0.1923 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -179.8575 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 0.5309 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) -179.5681 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) -179.4012 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) 0.4998 -DE/DX = 0.0 ! ! D23 D(4,5,14,15) -6.5315 -DE/DX = 0.0 ! ! D24 D(4,5,14,17) 174.3828 -DE/DX = 0.0 ! ! D25 D(6,5,14,15) 173.3941 -DE/DX = 0.0 ! ! D26 D(6,5,14,17) -5.6916 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.1661 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 179.8022 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.9362 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) -0.0954 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.2006 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 179.9989 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 179.8312 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0307 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.1874 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -179.7615 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.9894 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 0.0405 -DE/DX = 0.0 ! ! D39 D(5,14,15,16) 179.3815 -DE/DX = 0.0 ! ! D40 D(17,14,15,16) -1.5098 -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 0.113813D+01 0.289283D+01 0.964945D+01 x 0.706488D+00 0.179571D+01 0.598986D+01 y -0.662135D+00 -0.168298D+01 -0.561381D+01 z -0.598154D+00 -0.152036D+01 -0.507136D+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 0.119032D+03 0.176388D+02 0.196258D+02 aniso 0.638569D+02 0.946262D+01 0.105286D+02 xx 0.867120D+02 0.128494D+02 0.142969D+02 yx -0.127604D+02 -0.189090D+01 -0.210391D+01 yy 0.128990D+03 0.191143D+02 0.212675D+02 zx 0.192045D+02 0.284581D+01 0.316639D+01 zy -0.237957D+01 -0.352616D+00 -0.392338D+00 zz 0.141396D+03 0.209527D+02 0.233130D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01751439 0.05916768 0.03556696 6 1.77472697 1.66775343 -1.46375515 8 4.16630538 1.50242774 -0.46630689 6 6.10826025 2.79771834 -1.66899830 6 7.31576135 1.87210767 -3.83639889 6 9.32999715 3.27367305 -4.82850112 6 10.13285724 5.49624502 -3.70607758 6 8.91640523 6.37351071 -1.54618691 6 6.90700463 5.02421064 -0.53741610 1 5.92788910 5.67391350 1.13670557 1 9.52438032 8.10968019 -0.64786384 1 11.69889078 6.53978254 -4.50874876 1 10.24401383 2.55441615 -6.50947973 6 6.67116753 -0.49333578 -5.22088818 8 4.90228366 -1.96398475 -4.09947499 1 4.67756067 -3.39901906 -5.21882232 8 7.65232859 -1.11179937 -7.18741817 8 1.26309749 2.94042609 -3.26398699 1 -1.92576127 0.30956705 -0.68152016 1 0.54608282 -1.91829721 -0.12867640 1 0.06718539 0.56512407 2.03271362 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113813D+01 0.289283D+01 0.964945D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113813D+01 0.289283D+01 0.964945D+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 0.119032D+03 0.176388D+02 0.196258D+02 aniso 0.638569D+02 0.946262D+01 0.105286D+02 xx 0.122757D+03 0.181908D+02 0.202400D+02 yx 0.264473D+02 0.391909D+01 0.436057D+01 yy 0.122983D+03 0.182242D+02 0.202772D+02 zx -0.189772D+02 -0.281214D+01 -0.312892D+01 zy 0.159824D+02 0.236835D+01 0.263514D+01 zz 0.111357D+03 0.165013D+02 0.183602D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C9H8O4\BESSELMAN\25-Dec -2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H8O4 UW-Bootcamp aspirin\\0,1\C,-0.0026558882,-0.03750 73915,0.0025706074\C,0.0121987526,-0.013784954,1.5034991305\O,1.306466 9301,0.0468040122,1.9607937378\C,1.5172204349,0.1269660559,3.331951983 9\C,1.3988006954,1.3266298565,4.0464213988\C,1.6940050279,1.3072528573 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IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 4 hours 4 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 20 minutes 22.2 seconds. File lengths (MBytes): RWF= 292 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 14:13:03 2021.