Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385120/Gau-106504.inp" -scrdir="/scratch/webmo-1704971/385120/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 106505. 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 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C9H10O3 2-(p-tolyloxy)acetic acid Cs ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 O 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 O 12 B14 11 A13 10 D12 0 H 11 B15 12 A14 13 D13 0 H 11 B16 12 A15 13 D14 0 H 4 B17 3 A16 2 D15 0 H 3 B18 2 A17 7 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50815 B2 1.40106 B3 1.3832 B4 1.39676 B5 1.39079 B6 1.39659 B7 1.0846 B8 1.08124 B9 1.37218 B10 1.40673 B11 1.51467 B12 1.34191 B13 0.97094 B14 1.20464 B15 1.09617 B16 1.09617 B17 1.08286 B18 1.08499 B19 1.09101 B20 1.09344 B21 1.09344 A1 120.85023 A2 121.57314 A3 120.00684 A4 119.58005 A5 119.43995 A6 118.56622 A7 121.47083 A8 115.56852 A9 117.92906 A10 111.85758 A11 114.67294 A12 106.50288 A13 121.56214 A14 106.81553 A15 106.81553 A16 121.2752 A17 119.48464 A18 111.27831 A19 111.40787 A20 111.40787 D1 -180. D2 0. D3 0. D4 0. D5 -180. D6 180. D7 180. D8 -180. D9 -180. D10 0. D11 -180. D12 -180. D13 -122.52787 D14 122.52787 D15 180. D16 -180. D17 180. D18 -59.49484 D19 59.49484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 estimate D2E/DX2 ! ! R2 R(1,20) 1.091 estimate D2E/DX2 ! ! R3 R(1,21) 1.0934 estimate D2E/DX2 ! ! R4 R(1,22) 1.0934 estimate D2E/DX2 ! ! R5 R(2,3) 1.4011 estimate D2E/DX2 ! ! R6 R(2,7) 1.3896 estimate D2E/DX2 ! ! R7 R(3,4) 1.3832 estimate D2E/DX2 ! ! R8 R(3,19) 1.085 estimate D2E/DX2 ! ! R9 R(4,5) 1.3968 estimate D2E/DX2 ! ! R10 R(4,18) 1.0829 estimate D2E/DX2 ! ! R11 R(5,6) 1.3908 estimate D2E/DX2 ! ! R12 R(5,10) 1.3722 estimate D2E/DX2 ! ! R13 R(6,7) 1.3966 estimate D2E/DX2 ! ! R14 R(6,9) 1.0812 estimate D2E/DX2 ! ! R15 R(7,8) 1.0846 estimate D2E/DX2 ! ! R16 R(10,11) 1.4067 estimate D2E/DX2 ! ! R17 R(11,12) 1.5147 estimate D2E/DX2 ! ! R18 R(11,16) 1.0962 estimate D2E/DX2 ! ! R19 R(11,17) 1.0962 estimate D2E/DX2 ! ! R20 R(12,13) 1.3419 estimate D2E/DX2 ! ! R21 R(12,15) 1.2046 estimate D2E/DX2 ! ! R22 R(13,14) 0.9709 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.2783 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.4079 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.4079 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.9337 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.9337 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.6697 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8502 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.6835 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.4663 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5731 estimate D2E/DX2 ! ! A11 A(2,3,19) 119.4846 estimate D2E/DX2 ! ! A12 A(4,3,19) 118.9422 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0068 estimate D2E/DX2 ! ! A14 A(3,4,18) 121.2752 estimate D2E/DX2 ! ! A15 A(5,4,18) 118.718 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.58 estimate D2E/DX2 ! ! A17 A(4,5,10) 115.5685 estimate D2E/DX2 ! ! A18 A(6,5,10) 124.8514 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.4399 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.4708 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.0892 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.9338 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.5 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.5662 estimate D2E/DX2 ! ! A25 A(5,10,11) 117.9291 estimate D2E/DX2 ! ! A26 A(10,11,12) 111.8576 estimate D2E/DX2 ! ! A27 A(10,11,16) 111.7164 estimate D2E/DX2 ! ! A28 A(10,11,17) 111.7164 estimate D2E/DX2 ! ! A29 A(12,11,16) 106.8155 estimate D2E/DX2 ! ! A30 A(12,11,17) 106.8155 estimate D2E/DX2 ! ! A31 A(16,11,17) 107.623 estimate D2E/DX2 ! ! A32 A(11,12,13) 114.6729 estimate D2E/DX2 ! ! A33 A(11,12,15) 121.5621 estimate D2E/DX2 ! ! A34 A(13,12,15) 123.7649 estimate D2E/DX2 ! ! A35 A(12,13,14) 106.5029 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -59.4948 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 120.5052 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 59.4948 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -120.5052 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,19) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,19) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,18) 180.0 estimate D2E/DX2 ! ! D17 D(19,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(19,3,4,18) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(18,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(18,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,10,11) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,8) -180.0 estimate D2E/DX2 ! ! D31 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D32 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D33 D(5,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(5,10,11,16) -60.3121 estimate D2E/DX2 ! ! D35 D(5,10,11,17) 60.3121 estimate D2E/DX2 ! ! D36 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D38 D(16,11,12,13) -122.5279 estimate D2E/DX2 ! ! D39 D(16,11,12,15) 57.4721 estimate D2E/DX2 ! ! D40 D(17,11,12,13) 122.5279 estimate D2E/DX2 ! ! D41 D(17,11,12,15) -57.4721 estimate D2E/DX2 ! ! D42 D(11,12,13,14) -180.0 estimate D2E/DX2 ! ! D43 D(15,12,13,14) 0.0 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= 110 maximum allowed number of steps= 132. 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 1.508147 3 6 0 1.202829 0.000000 2.226607 4 6 0 1.220281 0.000000 3.609697 5 6 0 0.019642 0.000000 4.323427 6 6 0 -1.188562 0.000000 3.634554 7 6 0 -1.182462 0.000000 2.237979 8 1 0 -2.132751 0.000000 1.715198 9 1 0 -2.135706 0.000000 4.156090 10 8 0 0.143080 0.000000 5.690040 11 6 0 -1.035493 0.000000 6.458057 12 6 0 -0.740444 0.000000 7.943710 13 8 0 0.564716 0.000000 8.255612 14 1 0 0.616591 -0.000000 9.225164 15 8 0 -1.624399 0.000000 8.762112 16 1 0 -1.650673 0.884694 6.256926 17 1 0 -1.650673 -0.884694 6.256926 18 1 0 2.152801 0.000000 4.160140 19 1 0 2.145609 0.000000 1.689615 20 1 0 -1.016638 -0.000000 -0.395927 21 1 0 0.516753 0.877091 -0.399111 22 1 0 0.516753 -0.877091 -0.399111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508147 0.000000 3 C 2.530726 1.401065 0.000000 4 C 3.810380 2.430144 1.383200 0.000000 5 C 4.323472 2.815349 2.407611 1.396763 0.000000 6 C 3.823959 2.436039 2.775080 2.408971 1.390792 7 C 2.531159 1.389558 2.385318 2.766727 2.407103 8 H 2.736883 2.142777 3.374556 3.851227 3.381665 9 H 4.672721 3.401888 3.855998 3.400175 2.161834 10 O 5.691838 4.184340 3.621938 2.342688 1.372176 11 C 6.540546 5.057060 4.786988 3.633410 2.381166 12 C 7.978144 6.478019 6.038343 4.756901 3.699213 13 O 8.274904 6.771055 6.062680 4.691939 3.969783 14 H 9.245747 7.741611 7.023068 5.647823 4.937952 15 O 8.911413 7.433619 7.120818 5.885540 4.733370 16 H 6.531196 5.104734 5.016835 4.004108 2.703896 17 H 6.531196 5.104734 5.016835 4.004108 2.703896 18 H 4.684156 3.415790 2.154298 1.082859 2.139400 19 H 2.731014 2.153269 1.084986 2.131419 3.384776 20 H 1.091013 2.158483 3.435653 4.587900 4.831789 21 H 1.093440 2.161933 2.852084 4.163506 4.828952 22 H 1.093440 2.161933 2.852084 4.163506 4.828952 6 7 8 9 10 6 C 0.000000 7 C 1.396588 0.000000 8 H 2.139024 1.084597 0.000000 9 H 1.081241 2.141920 2.440894 0.000000 10 O 2.449141 3.697808 4.580259 2.746974 0.000000 11 C 2.827649 4.222636 4.868130 2.551376 1.406729 12 C 4.332393 5.722826 6.382232 4.036436 2.420670 13 O 4.942485 6.266142 7.074839 4.909008 2.599988 14 H 5.874819 7.215077 7.997404 5.768071 3.566695 15 O 5.146048 6.539084 7.065227 4.634315 3.544236 16 H 2.805898 4.141719 4.652137 2.330547 2.078845 17 H 2.805898 4.141719 4.652137 2.330547 2.078845 18 H 3.382447 3.849504 4.933933 4.288509 2.525781 19 H 3.859985 3.372945 4.278436 4.940967 4.473647 20 H 4.034146 2.639121 2.388002 4.687555 6.195477 21 H 4.466300 3.257432 3.501351 5.343658 6.163333 22 H 4.466300 3.257432 3.501351 5.343658 6.163333 11 12 13 14 15 11 C 0.000000 12 C 1.514668 0.000000 13 O 2.406631 1.341912 0.000000 14 H 3.222772 1.866459 0.970939 0.000000 15 O 2.378126 1.204640 2.246946 2.288329 0.000000 16 H 1.096168 2.111028 3.112134 3.838438 2.656940 17 H 1.096168 2.111028 3.112134 3.838438 2.656940 18 H 3.930094 4.763010 4.392596 5.292863 5.953602 19 H 5.732142 6.887889 6.753632 7.689109 8.014561 20 H 6.854010 8.344209 8.794874 9.758731 9.178184 21 H 7.085161 8.482481 8.699185 9.664674 9.448906 22 H 7.085161 8.482481 8.699185 9.664674 9.448906 16 17 18 19 20 16 H 0.000000 17 H 1.769387 0.000000 18 H 4.432337 4.432337 0.000000 19 H 6.004563 6.004563 2.470536 0.000000 20 H 6.741301 6.741301 5.550053 3.788045 0.000000 21 H 7.000044 7.218341 4.922674 2.790204 1.766518 22 H 7.218341 7.000044 4.922674 2.790204 1.766518 21 22 21 H 0.000000 22 H 1.754183 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857748 3.623215 0.000000 2 6 0 -1.866038 2.486985 0.000000 3 6 0 -0.487396 2.736644 0.000000 4 6 0 0.435228 1.706106 0.000000 5 6 0 -0.000000 0.378883 0.000000 6 6 0 -1.363235 0.103400 0.000000 7 6 0 -2.276983 1.159583 0.000000 8 1 0 -3.336691 0.928564 0.000000 9 1 0 -1.733863 -0.912335 0.000000 10 8 0 0.991639 -0.569546 0.000000 11 6 0 0.608733 -1.923159 0.000000 12 6 0 1.807939 -2.848427 0.000000 13 8 0 2.996337 -2.225180 0.000000 14 1 0 3.672967 -2.921524 0.000000 15 8 0 1.680129 -4.046267 0.000000 16 1 0 0.013002 -2.176151 0.884694 17 1 0 0.013002 -2.176151 -0.884694 18 1 0 1.499739 1.904601 0.000000 19 1 0 -0.130220 3.761153 0.000000 20 1 0 -3.884026 3.252995 0.000000 21 1 0 -2.730872 4.263703 0.877091 22 1 0 -2.730872 4.263703 -0.877091 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5309301 0.3750306 0.3404509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.3861265422 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 384 RedAO= T EigKep= 1.77D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 8.70D-07 NBFU= 269 114 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. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. 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) = -574.837088742 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0039 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18992 -19.16809 -19.12988 -10.32465 -10.25646 Alpha occ. eigenvalues -- -10.24041 -10.18183 -10.17962 -10.17823 -10.17746 Alpha occ. eigenvalues -- -10.17529 -10.16997 -1.13318 -1.08449 -1.04149 Alpha occ. eigenvalues -- -0.86714 -0.79555 -0.76088 -0.75125 -0.68412 Alpha occ. eigenvalues -- -0.64648 -0.61823 -0.59617 -0.55471 -0.51971 Alpha occ. eigenvalues -- -0.51580 -0.50087 -0.47624 -0.47349 -0.44857 Alpha occ. eigenvalues -- -0.44781 -0.43063 -0.42503 -0.41765 -0.39922 Alpha occ. eigenvalues -- -0.38613 -0.37440 -0.36623 -0.34512 -0.34274 Alpha occ. eigenvalues -- -0.32477 -0.30227 -0.26365 -0.22959 Alpha virt. eigenvalues -- -0.02547 -0.01393 -0.00740 -0.00618 0.00358 Alpha virt. eigenvalues -- 0.01373 0.02302 0.03154 0.03729 0.04133 Alpha virt. eigenvalues -- 0.05249 0.05537 0.05943 0.07073 0.07338 Alpha virt. eigenvalues -- 0.08215 0.08294 0.08539 0.10790 0.10889 Alpha virt. eigenvalues -- 0.11553 0.12160 0.12463 0.12957 0.13653 Alpha virt. eigenvalues -- 0.14136 0.14434 0.14689 0.15818 0.16055 Alpha virt. eigenvalues -- 0.16476 0.17215 0.18186 0.18221 0.18453 Alpha virt. eigenvalues -- 0.19399 0.20479 0.20494 0.20864 0.21184 Alpha virt. eigenvalues -- 0.21318 0.21864 0.22280 0.22432 0.22540 Alpha virt. eigenvalues -- 0.23239 0.23942 0.24749 0.25107 0.26184 Alpha virt. eigenvalues -- 0.26835 0.27457 0.27808 0.28325 0.28986 Alpha virt. eigenvalues -- 0.29642 0.29944 0.30635 0.31315 0.32431 Alpha virt. eigenvalues -- 0.32611 0.33981 0.34291 0.35802 0.37479 Alpha virt. eigenvalues -- 0.37862 0.38149 0.40556 0.40919 0.42470 Alpha virt. eigenvalues -- 0.44708 0.45540 0.46166 0.47005 0.47706 Alpha virt. eigenvalues -- 0.50190 0.50395 0.51010 0.52000 0.52950 Alpha virt. eigenvalues -- 0.53215 0.53944 0.54263 0.54611 0.54996 Alpha virt. eigenvalues -- 0.56763 0.57773 0.58041 0.59500 0.60406 Alpha virt. eigenvalues -- 0.61442 0.62126 0.62329 0.63585 0.63609 Alpha virt. eigenvalues -- 0.65974 0.66295 0.66344 0.67375 0.67888 Alpha virt. eigenvalues -- 0.68333 0.68759 0.69466 0.71005 0.71329 Alpha virt. eigenvalues -- 0.74045 0.74608 0.76030 0.76693 0.78246 Alpha virt. eigenvalues -- 0.78611 0.81000 0.81028 0.81932 0.83902 Alpha virt. eigenvalues -- 0.84699 0.85308 0.85881 0.87139 0.88385 Alpha virt. eigenvalues -- 0.88926 0.89932 0.91478 0.94063 0.95841 Alpha virt. eigenvalues -- 0.95989 0.98497 1.01116 1.01727 1.02145 Alpha virt. eigenvalues -- 1.02165 1.03872 1.06735 1.07847 1.08202 Alpha virt. eigenvalues -- 1.10604 1.11081 1.13259 1.13642 1.14542 Alpha virt. eigenvalues -- 1.16091 1.17960 1.18491 1.20690 1.22338 Alpha virt. eigenvalues -- 1.22916 1.24191 1.24296 1.25390 1.27532 Alpha virt. eigenvalues -- 1.28267 1.28510 1.29935 1.31333 1.34240 Alpha virt. eigenvalues -- 1.34279 1.34741 1.37777 1.39581 1.40886 Alpha virt. eigenvalues -- 1.42839 1.45432 1.46373 1.48592 1.51309 Alpha virt. eigenvalues -- 1.51514 1.52493 1.54231 1.55655 1.57572 Alpha virt. eigenvalues -- 1.60632 1.61608 1.63210 1.64657 1.66181 Alpha virt. eigenvalues -- 1.68727 1.70984 1.72426 1.76579 1.77418 Alpha virt. eigenvalues -- 1.78571 1.78947 1.79504 1.80365 1.84707 Alpha virt. eigenvalues -- 1.87201 1.90519 1.94551 1.94780 1.95054 Alpha virt. eigenvalues -- 2.00085 2.00492 2.01339 2.03054 2.13626 Alpha virt. eigenvalues -- 2.13964 2.17174 2.17942 2.19880 2.20442 Alpha virt. eigenvalues -- 2.26294 2.28634 2.30208 2.32006 2.34507 Alpha virt. eigenvalues -- 2.34882 2.36337 2.37959 2.41534 2.42936 Alpha virt. eigenvalues -- 2.43673 2.47976 2.51330 2.53419 2.60229 Alpha virt. eigenvalues -- 2.62225 2.63957 2.64415 2.65221 2.67840 Alpha virt. eigenvalues -- 2.71192 2.72360 2.74295 2.74578 2.76466 Alpha virt. eigenvalues -- 2.77956 2.80133 2.81397 2.85497 2.86473 Alpha virt. eigenvalues -- 2.87922 2.89633 2.91328 2.92675 2.97042 Alpha virt. eigenvalues -- 2.99329 3.04518 3.06672 3.09682 3.11165 Alpha virt. eigenvalues -- 3.12452 3.12729 3.17075 3.18293 3.20931 Alpha virt. eigenvalues -- 3.23247 3.23930 3.29542 3.30715 3.31080 Alpha virt. eigenvalues -- 3.32397 3.33937 3.36184 3.36447 3.36912 Alpha virt. eigenvalues -- 3.38310 3.40011 3.41394 3.43637 3.44965 Alpha virt. eigenvalues -- 3.46309 3.46883 3.48201 3.48831 3.51081 Alpha virt. eigenvalues -- 3.54484 3.55666 3.59310 3.59329 3.61640 Alpha virt. eigenvalues -- 3.61646 3.63276 3.63511 3.65361 3.68823 Alpha virt. eigenvalues -- 3.71769 3.72009 3.73148 3.78213 3.79193 Alpha virt. eigenvalues -- 3.81932 3.83168 3.84754 3.89464 3.94377 Alpha virt. eigenvalues -- 3.95612 3.97396 4.01875 4.05858 4.08898 Alpha virt. eigenvalues -- 4.09707 4.14816 4.16534 4.19505 4.21266 Alpha virt. eigenvalues -- 4.32684 4.35268 4.48916 4.55329 4.67994 Alpha virt. eigenvalues -- 4.82449 4.87832 4.93989 5.02913 5.04903 Alpha virt. eigenvalues -- 5.21432 5.28198 5.42846 5.54816 5.72873 Alpha virt. eigenvalues -- 6.02099 6.11428 6.73729 6.79637 6.84718 Alpha virt. eigenvalues -- 6.93582 6.97781 6.98835 7.02554 7.06865 Alpha virt. eigenvalues -- 7.10871 7.13530 7.20928 7.27658 7.34835 Alpha virt. eigenvalues -- 7.46054 7.56675 23.68743 23.94336 23.95494 Alpha virt. eigenvalues -- 24.02241 24.04017 24.09930 24.13903 24.18132 Alpha virt. eigenvalues -- 24.22674 49.90584 49.99634 50.06404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.635426 -0.224895 -0.233182 0.182164 -0.165525 0.014846 2 C -0.224895 5.803478 0.154369 0.656953 -0.807872 -0.399904 3 C -0.233182 0.154369 6.789911 -1.006936 0.275279 0.070500 4 C 0.182164 0.656953 -1.006936 11.860473 -0.451849 -3.644774 5 C -0.165525 -0.807872 0.275279 -0.451849 8.186858 -0.354255 6 C 0.014846 -0.399904 0.070500 -3.644774 -0.354255 8.356101 7 C -0.036940 0.659856 -0.213144 -0.845759 -0.808816 1.392020 8 H -0.002074 -0.078654 0.025236 -0.016488 0.018519 0.001403 9 H 0.006322 0.020995 -0.013257 0.029729 -0.080109 0.405973 10 O 0.004984 -0.009819 -0.033555 -0.607569 0.343714 0.140517 11 C -0.021029 -0.136727 0.205623 -0.701927 -0.392186 0.400693 12 C 0.000890 -0.006234 0.016305 0.201415 0.124025 -0.283170 13 O 0.000013 -0.001914 -0.001097 -0.096752 -0.032107 0.071149 14 H 0.000012 0.000301 -0.000082 0.011743 0.017361 -0.012209 15 O -0.000011 0.000173 -0.000279 0.002030 0.016306 0.007971 16 H -0.000313 -0.001871 0.000686 -0.029904 -0.076948 0.062614 17 H -0.000313 -0.001871 0.000686 -0.029904 -0.076948 0.062614 18 H 0.003653 0.025796 -0.103876 0.451399 -0.058139 0.028585 19 H 0.004022 -0.034585 0.370712 -0.029905 -0.006877 0.000040 20 H 0.455517 -0.110524 0.021019 0.002993 0.000524 0.001374 21 H 0.398935 -0.005149 -0.044355 -0.003811 -0.001350 0.003130 22 H 0.398935 -0.005149 -0.044355 -0.003811 -0.001350 0.003130 7 8 9 10 11 12 1 C -0.036940 -0.002074 0.006322 0.004984 -0.021029 0.000890 2 C 0.659856 -0.078654 0.020995 -0.009819 -0.136727 -0.006234 3 C -0.213144 0.025236 -0.013257 -0.033555 0.205623 0.016305 4 C -0.845759 -0.016488 0.029729 -0.607569 -0.701927 0.201415 5 C -0.808816 0.018519 -0.080109 0.343714 -0.392186 0.124025 6 C 1.392020 0.001403 0.405973 0.140517 0.400693 -0.283170 7 C 5.697204 0.379924 -0.020553 0.018822 0.071806 -0.021494 8 H 0.379924 0.595676 -0.006590 -0.000377 0.000830 -0.000244 9 H -0.020553 -0.006590 0.587026 -0.008875 -0.009850 0.002314 10 O 0.018822 -0.000377 -0.008875 8.472198 0.233656 -0.123892 11 C 0.071806 0.000830 -0.009850 0.233656 5.377221 0.074881 12 C -0.021494 -0.000244 0.002314 -0.123892 0.074881 5.116326 13 O 0.003132 0.000001 0.000120 0.040148 0.066166 0.249850 14 H -0.000626 -0.000000 0.000009 -0.004109 -0.044051 0.031567 15 O -0.001484 0.000001 0.000118 0.003196 0.076117 0.251756 16 H 0.012326 0.000055 -0.001159 -0.033232 0.440958 -0.034262 17 H 0.012326 0.000055 -0.001159 -0.033232 0.440958 -0.034262 18 H 0.001580 0.000103 -0.000397 0.003467 -0.002473 -0.003394 19 H 0.026582 -0.000485 0.000115 -0.000548 -0.000004 0.000141 20 H -0.003061 0.005428 -0.000070 -0.000006 -0.000269 -0.000014 21 H 0.012189 0.000081 0.000018 -0.000004 0.000003 0.000004 22 H 0.012189 0.000081 0.000018 -0.000004 0.000003 0.000004 13 14 15 16 17 18 1 C 0.000013 0.000012 -0.000011 -0.000313 -0.000313 0.003653 2 C -0.001914 0.000301 0.000173 -0.001871 -0.001871 0.025796 3 C -0.001097 -0.000082 -0.000279 0.000686 0.000686 -0.103876 4 C -0.096752 0.011743 0.002030 -0.029904 -0.029904 0.451399 5 C -0.032107 0.017361 0.016306 -0.076948 -0.076948 -0.058139 6 C 0.071149 -0.012209 0.007971 0.062614 0.062614 0.028585 7 C 0.003132 -0.000626 -0.001484 0.012326 0.012326 0.001580 8 H 0.000001 -0.000000 0.000001 0.000055 0.000055 0.000103 9 H 0.000120 0.000009 0.000118 -0.001159 -0.001159 -0.000397 10 O 0.040148 -0.004109 0.003196 -0.033232 -0.033232 0.003467 11 C 0.066166 -0.044051 0.076117 0.440958 0.440958 -0.002473 12 C 0.249850 0.031567 0.251756 -0.034262 -0.034262 -0.003394 13 O 7.950201 0.213335 -0.075409 0.001195 0.001195 0.000075 14 H 0.213335 0.465434 0.019439 -0.000212 -0.000212 0.000005 15 O -0.075409 0.019439 8.155533 0.003130 0.003130 -0.000001 16 H 0.001195 -0.000212 0.003130 0.555844 -0.049760 0.000124 17 H 0.001195 -0.000212 0.003130 -0.049760 0.555844 0.000124 18 H 0.000075 0.000005 -0.000001 0.000124 0.000124 0.566005 19 H 0.000003 0.000000 0.000000 -0.000001 -0.000001 -0.006928 20 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000020 21 H 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000011 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000011 19 20 21 22 1 C 0.004022 0.455517 0.398935 0.398935 2 C -0.034585 -0.110524 -0.005149 -0.005149 3 C 0.370712 0.021019 -0.044355 -0.044355 4 C -0.029905 0.002993 -0.003811 -0.003811 5 C -0.006877 0.000524 -0.001350 -0.001350 6 C 0.000040 0.001374 0.003130 0.003130 7 C 0.026582 -0.003061 0.012189 0.012189 8 H -0.000485 0.005428 0.000081 0.000081 9 H 0.000115 -0.000070 0.000018 0.000018 10 O -0.000548 -0.000006 -0.000004 -0.000004 11 C -0.000004 -0.000269 0.000003 0.000003 12 C 0.000141 -0.000014 0.000004 0.000004 13 O 0.000003 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 15 O 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000001 0.000000 0.000001 -0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 18 H -0.006928 0.000020 -0.000011 -0.000011 19 H 0.592657 -0.000097 0.001579 0.001579 20 H -0.000097 0.563013 -0.025282 -0.025282 21 H 0.001579 -0.025282 0.571776 -0.040973 22 H 0.001579 -0.025282 -0.040973 0.571776 Mulliken charges: 1 1 C -0.421436 2 C 0.503247 3 C -0.236206 4 C 0.070492 5 C 0.331746 6 C -0.328347 7 C -0.348081 8 H 0.077521 9 H 0.089265 10 O -0.405479 11 C -0.080398 12 C 0.437488 13 O -0.389304 14 H 0.302295 15 O -0.461717 16 H 0.150731 17 H 0.150731 18 H 0.094291 19 H 0.082002 20 H 0.114718 21 H 0.133220 22 H 0.133220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040279 2 C 0.503247 3 C -0.154204 4 C 0.164783 5 C 0.331746 6 C -0.239081 7 C -0.270560 10 O -0.405479 11 C 0.221065 12 C 0.437488 13 O -0.087009 15 O -0.461717 Electronic spatial extent (au): = 3075.2702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4768 Y= 1.3135 Z= -0.0000 Tot= 1.3974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2643 YY= -75.4404 ZZ= -72.7001 XY= -2.1908 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5373 YY= -5.6388 ZZ= -2.8985 XY= -2.1908 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.1112 YYY= 61.8955 ZZZ= -0.0000 XYY= 2.1919 XXY= -29.8236 XXZ= 0.0000 XZZ= 11.8988 YZZ= -16.5215 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.9887 YYYY= -2804.4718 ZZZZ= -91.9285 XXXY= 557.8616 XXXZ= -0.0000 YYYX= 754.8339 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -564.2498 XXZZ= -268.2173 YYZZ= -431.5005 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 238.1208 N-N= 6.543861265422D+02 E-N=-2.651634509513D+03 KE= 5.726038365742D+02 Symmetry A' KE= 5.489885866167D+02 Symmetry A" KE= 2.361524995754D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000667691 -0.000000000 0.000074861 2 6 0.000008536 -0.000000000 -0.000029828 3 6 0.000006792 -0.000000000 0.000036031 4 6 0.000005325 0.000000000 -0.000025950 5 6 -0.000044642 0.000000000 -0.000014941 6 6 0.000029903 -0.000000000 0.000029567 7 6 0.000016996 -0.000000000 -0.000035373 8 1 -0.000002953 0.000000000 0.000001808 9 1 -0.000004050 0.000000000 -0.000004101 10 8 0.000052495 -0.000000000 0.000008385 11 6 -0.000024818 0.000000000 -0.000018165 12 6 -0.000109829 0.000000000 -0.000017188 13 8 0.000031882 -0.000000000 -0.000014623 14 1 0.000010487 -0.000000000 0.000022263 15 8 0.000042851 -0.000000000 0.000011268 16 1 0.000007453 0.000005849 0.000002611 17 1 0.000007453 -0.000005849 0.000002611 18 1 -0.000001134 0.000000000 0.000000451 19 1 0.000001990 -0.000000000 0.000000633 20 1 0.000220818 -0.000000000 -0.000193038 21 1 -0.000461623 0.000596260 0.000081360 22 1 -0.000461623 -0.000596260 0.000081360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667691 RMS 0.000161275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658916 RMS 0.000110386 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00572 0.00658 0.01062 0.01534 0.01603 Eigenvalues --- 0.02060 0.02128 0.02148 0.02170 0.02175 Eigenvalues --- 0.02185 0.02197 0.02216 0.02243 0.02460 Eigenvalues --- 0.06149 0.07074 0.07129 0.07660 0.11492 Eigenvalues --- 0.14084 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22102 0.22965 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30886 0.31537 Eigenvalues --- 0.34110 0.34110 0.34418 0.34418 0.34696 Eigenvalues --- 0.35399 0.35445 0.35651 0.35845 0.42243 Eigenvalues --- 0.42583 0.44523 0.45903 0.46660 0.47013 Eigenvalues --- 0.48026 0.50561 0.53186 0.56779 1.02526 RFO step: Lambda=-1.20977324D-05 EMin= 5.71922967D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00116323 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84998 -0.00004 0.00000 -0.00014 -0.00014 2.84984 R2 2.06172 -0.00014 0.00000 -0.00039 -0.00039 2.06132 R3 2.06630 0.00023 0.00000 0.00067 0.00067 2.06697 R4 2.06630 0.00023 0.00000 0.00067 0.00067 2.06697 R5 2.64763 0.00002 0.00000 0.00004 0.00004 2.64766 R6 2.62588 -0.00003 0.00000 -0.00006 -0.00006 2.62582 R7 2.61387 -0.00002 0.00000 -0.00004 -0.00004 2.61383 R8 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R9 2.63950 0.00001 0.00000 0.00002 0.00002 2.63952 R10 2.04631 -0.00000 0.00000 -0.00000 -0.00000 2.04630 R11 2.62822 -0.00003 0.00000 -0.00007 -0.00007 2.62814 R12 2.59304 -0.00000 0.00000 -0.00000 -0.00000 2.59303 R13 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R14 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R15 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R16 2.65833 0.00003 0.00000 0.00006 0.00006 2.65839 R17 2.86231 -0.00000 0.00000 -0.00001 -0.00001 2.86230 R18 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 R19 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 R20 2.53585 0.00004 0.00000 0.00007 0.00007 2.53592 R21 2.27644 -0.00002 0.00000 -0.00002 -0.00002 2.27642 R22 1.83481 0.00002 0.00000 0.00004 0.00004 1.83485 A1 1.94217 0.00024 0.00000 -0.00005 -0.00005 1.94212 A2 1.94443 -0.00017 0.00000 -0.00029 -0.00029 1.94414 A3 1.94443 -0.00017 0.00000 -0.00029 -0.00029 1.94414 A4 1.88380 -0.00028 0.00000 -0.00317 -0.00317 1.88063 A5 1.88380 -0.00028 0.00000 -0.00317 -0.00317 1.88063 A6 1.86174 0.00066 0.00000 0.00704 0.00704 1.86878 A7 2.10923 0.00004 0.00000 0.00017 0.00017 2.10941 A8 2.12378 -0.00005 0.00000 -0.00019 -0.00019 2.12359 A9 2.05017 0.00000 0.00000 0.00001 0.00001 2.05019 A10 2.12185 -0.00001 0.00000 -0.00002 -0.00002 2.12183 A11 2.08540 0.00001 0.00000 0.00002 0.00002 2.08543 A12 2.07593 0.00000 0.00000 -0.00000 -0.00000 2.07593 A13 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A14 2.11665 0.00000 0.00000 0.00001 0.00001 2.11666 A15 2.07202 -0.00000 0.00000 -0.00001 -0.00001 2.07201 A16 2.08707 0.00000 0.00000 0.00001 0.00001 2.08708 A17 2.01705 0.00001 0.00000 0.00003 0.00003 2.01708 A18 2.17907 -0.00001 0.00000 -0.00005 -0.00005 2.17902 A19 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A20 2.12007 0.00001 0.00000 0.00004 0.00004 2.12010 A21 2.07850 -0.00001 0.00000 -0.00004 -0.00004 2.07846 A22 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A23 2.08567 0.00000 0.00000 0.00002 0.00002 2.08568 A24 2.06937 -0.00000 0.00000 -0.00002 -0.00002 2.06935 A25 2.05825 -0.00006 0.00000 -0.00023 -0.00023 2.05803 A26 1.95228 -0.00002 0.00000 -0.00010 -0.00010 1.95218 A27 1.94982 0.00000 0.00000 -0.00000 -0.00000 1.94982 A28 1.94982 0.00000 0.00000 -0.00000 -0.00000 1.94982 A29 1.86428 0.00000 0.00000 0.00000 0.00000 1.86428 A30 1.86428 0.00000 0.00000 0.00000 0.00000 1.86428 A31 1.87838 0.00001 0.00000 0.00011 0.00011 1.87849 A32 2.00142 -0.00004 0.00000 -0.00017 -0.00017 2.00126 A33 2.12166 0.00006 0.00000 0.00025 0.00025 2.12191 A34 2.16011 -0.00002 0.00000 -0.00008 -0.00008 2.16002 A35 1.85883 0.00002 0.00000 0.00010 0.00010 1.85892 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.03838 -0.00030 0.00000 -0.00426 -0.00426 -1.04264 D4 2.10321 -0.00030 0.00000 -0.00426 -0.00426 2.09895 D5 1.03838 0.00030 0.00000 0.00426 0.00426 1.04264 D6 -2.10321 0.00030 0.00000 0.00426 0.00426 -2.09895 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -1.05264 -0.00001 0.00000 -0.00007 -0.00007 -1.05271 D35 1.05264 0.00001 0.00000 0.00007 0.00007 1.05271 D36 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.13851 0.00001 0.00000 0.00006 0.00006 -2.13845 D39 1.00308 0.00001 0.00000 0.00006 0.00006 1.00314 D40 2.13851 -0.00001 0.00000 -0.00006 -0.00006 2.13845 D41 -1.00308 -0.00001 0.00000 -0.00006 -0.00006 -1.00314 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.005587 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-6.050782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000596 0.000000 0.000178 2 6 0 0.000732 0.000000 1.508249 3 6 0 1.203517 -0.000000 2.226821 4 6 0 1.220819 -0.000000 3.609892 5 6 0 0.020093 -0.000000 4.323495 6 6 0 -1.188011 0.000000 3.634524 7 6 0 -1.181772 0.000000 2.237948 8 1 0 -2.132020 0.000000 1.715087 9 1 0 -2.135227 0.000000 4.155933 10 8 0 0.143336 -0.000000 5.690122 11 6 0 -1.035547 0.000000 6.457722 12 6 0 -0.740897 -0.000000 7.943447 13 8 0 0.564269 -0.000000 8.255492 14 1 0 0.616140 -0.000000 9.225067 15 8 0 -1.624857 0.000000 8.761826 16 1 0 -1.650618 0.884730 6.256415 17 1 0 -1.650618 -0.884730 6.256415 18 1 0 2.153274 -0.000000 4.160445 19 1 0 2.146357 -0.000000 1.689931 20 1 0 -1.015904 0.000000 -0.395530 21 1 0 0.513796 0.879670 -0.398814 22 1 0 0.513796 -0.879670 -0.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508072 0.000000 3 C 2.530802 1.401083 0.000000 4 C 3.810378 2.430126 1.383180 0.000000 5 C 4.323361 2.815312 2.407599 1.396772 0.000000 6 C 3.823775 2.436012 2.775073 2.408956 1.390754 7 C 2.530931 1.389524 2.385315 2.766708 2.407069 8 H 2.736598 2.142759 3.374563 3.851209 3.381624 9 H 4.672477 3.401845 3.855993 3.400177 2.161824 10 O 5.691735 4.184304 3.621939 2.342718 1.372173 11 C 6.540142 5.056792 4.786849 3.633362 2.381029 12 C 7.977803 6.477792 6.038258 4.756893 3.699076 13 O 8.274536 6.770735 6.062468 4.691765 3.969475 14 H 9.245403 7.741318 7.022853 5.647639 4.937680 15 O 8.911149 7.433499 7.120814 5.885600 4.733354 16 H 6.530678 5.104388 5.016619 4.003995 2.703739 17 H 6.530678 5.104388 5.016619 4.003995 2.703739 18 H 4.684212 3.415783 2.154284 1.082858 2.139403 19 H 2.731219 2.153303 1.084988 2.131402 3.384769 20 H 1.090805 2.158222 3.435484 4.587628 4.831406 21 H 1.093795 2.161931 2.853681 4.164544 4.828847 22 H 1.093795 2.161931 2.853681 4.164544 4.828847 6 7 8 9 10 6 C 0.000000 7 C 1.396589 0.000000 8 H 2.139016 1.084599 0.000000 9 H 1.081243 2.141901 2.440847 0.000000 10 O 2.449075 3.697758 4.580191 2.746923 0.000000 11 C 2.827312 4.222306 4.867734 2.550986 1.406759 12 C 4.332059 5.722507 6.381825 4.036016 2.420607 13 O 4.942048 6.265740 7.074381 4.908530 2.599674 14 H 5.874448 7.214729 7.997011 5.767681 3.566424 15 O 5.145878 6.538906 7.064965 4.634083 3.544272 16 H 2.805542 4.141333 4.651683 2.330154 2.078871 17 H 2.805542 4.141333 4.651683 2.330154 2.078871 18 H 3.382422 3.849483 4.933915 4.288503 2.525820 19 H 3.859981 3.372947 4.278451 4.940965 4.473660 20 H 4.033726 2.638696 2.387555 4.687077 6.195078 21 H 4.465174 3.255962 3.498963 5.341990 6.163295 22 H 4.465174 3.255962 3.498963 5.341990 6.163295 11 12 13 14 15 11 C 0.000000 12 C 1.514661 0.000000 13 O 2.406531 1.341951 0.000000 14 H 3.222774 1.866574 0.970961 0.000000 15 O 2.378273 1.204628 2.246920 2.288375 0.000000 16 H 1.096168 2.111023 3.112038 3.838468 2.657159 17 H 1.096168 2.111023 3.112038 3.838468 2.657159 18 H 3.930147 4.763122 4.392533 5.292748 5.953736 19 H 5.732045 6.887867 6.753488 7.688943 8.014596 20 H 6.853279 8.343510 8.794153 9.758045 9.177580 21 H 7.084234 8.481828 8.699045 9.664543 9.448014 22 H 7.084234 8.481828 8.699045 9.664543 9.448014 16 17 18 19 20 16 H 0.000000 17 H 1.769460 0.000000 18 H 4.432317 4.432317 0.000000 19 H 6.004377 6.004377 2.470524 0.000000 20 H 6.740473 6.740473 5.549828 3.788013 0.000000 21 H 6.998342 7.217331 4.924282 2.793194 1.764599 22 H 7.217331 6.998342 4.924282 2.793194 1.764599 21 22 21 H 0.000000 22 H 1.759340 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859932 3.621266 -0.000000 2 6 0 -1.867341 2.485907 -0.000000 3 6 0 -0.488842 2.736458 0.000000 4 6 0 0.434409 1.706510 0.000000 5 6 0 0.000000 0.379008 0.000000 6 6 0 -1.363024 0.102670 -0.000000 7 6 0 -2.277438 1.158278 -0.000000 8 1 0 -3.336998 0.926572 -0.000000 9 1 0 -1.733048 -0.913287 -0.000000 10 8 0 0.992193 -0.568837 0.000000 11 6 0 0.609767 -1.922618 -0.000000 12 6 0 1.809395 -2.847328 0.000000 13 8 0 2.997437 -2.223318 0.000000 14 1 0 3.674586 -2.919188 0.000000 15 8 0 1.682439 -4.045248 -0.000000 16 1 0 0.014187 -2.175841 0.884730 17 1 0 0.014187 -2.175841 -0.884730 18 1 0 1.498797 1.905656 0.000000 19 1 0 -0.132300 3.761191 0.000000 20 1 0 -3.885692 3.250223 -0.000000 21 1 0 -2.736121 4.259419 0.879670 22 1 0 -2.736121 4.259419 -0.879670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5307002 0.3750586 0.3404761 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.3960101079 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 384 RedAO= T EigKep= 1.77D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 8.69D-07 NBFU= 269 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385120/Gau-106505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000312 Ang= -0.04 deg. Initial guess 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") 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') 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) = -574.837095793 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000361878 -0.000000000 -0.000040100 2 6 -0.000015285 0.000000000 0.000025176 3 6 0.000005507 -0.000000000 -0.000008557 4 6 -0.000001682 0.000000000 0.000000181 5 6 -0.000008403 0.000000000 -0.000008869 6 6 -0.000001780 -0.000000000 0.000008587 7 6 -0.000004113 0.000000000 0.000011692 8 1 0.000002782 -0.000000000 0.000001560 9 1 -0.000000090 0.000000000 -0.000004816 10 8 0.000015365 -0.000000000 0.000001398 11 6 -0.000011181 -0.000000000 0.000011057 12 6 -0.000046045 0.000000000 0.000015298 13 8 0.000030326 -0.000000000 0.000002313 14 1 -0.000002738 0.000000000 -0.000003182 15 8 0.000015477 -0.000000000 -0.000007112 16 1 0.000004514 -0.000000755 -0.000001217 17 1 0.000004514 0.000000755 -0.000001217 18 1 -0.000000163 0.000000000 0.000000466 19 1 -0.000004616 0.000000000 -0.000003566 20 1 -0.000078907 0.000000000 -0.000088728 21 1 -0.000132681 0.000019165 0.000044817 22 1 -0.000132681 -0.000019165 0.000044817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361878 RMS 0.000053959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108230 RMS 0.000024203 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.05D-06 DEPred=-6.05D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 5.0454D-01 3.5974D-02 Trust test= 1.17D+00 RLast= 1.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00572 0.00658 0.01062 0.01534 0.01603 Eigenvalues --- 0.02060 0.02128 0.02148 0.02170 0.02175 Eigenvalues --- 0.02185 0.02197 0.02216 0.02243 0.02460 Eigenvalues --- 0.05984 0.06150 0.07093 0.07660 0.11491 Eigenvalues --- 0.14084 0.15344 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.22000 Eigenvalues --- 0.22104 0.22966 0.24002 0.24985 0.25000 Eigenvalues --- 0.25000 0.25000 0.25109 0.30887 0.31576 Eigenvalues --- 0.34109 0.34110 0.34418 0.34555 0.35398 Eigenvalues --- 0.35444 0.35651 0.35838 0.35876 0.42249 Eigenvalues --- 0.42583 0.44519 0.45903 0.46659 0.47020 Eigenvalues --- 0.48038 0.50566 0.53188 0.56768 1.02522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.51454009D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21993 -0.21993 Iteration 1 RMS(Cart)= 0.00023471 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 5.63D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84984 0.00004 -0.00003 0.00018 0.00014 2.84999 R2 2.06132 0.00011 -0.00009 0.00044 0.00035 2.06168 R3 2.06697 -0.00006 0.00015 -0.00035 -0.00021 2.06677 R4 2.06697 -0.00006 0.00015 -0.00035 -0.00021 2.06677 R5 2.64766 -0.00001 0.00001 -0.00002 -0.00002 2.64765 R6 2.62582 0.00001 -0.00001 0.00005 0.00003 2.62585 R7 2.61383 0.00000 -0.00001 0.00002 0.00001 2.61384 R8 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R9 2.63952 0.00000 0.00000 0.00000 0.00001 2.63952 R10 2.04630 0.00000 -0.00000 0.00000 0.00000 2.04631 R11 2.62814 0.00000 -0.00002 0.00002 0.00001 2.62815 R12 2.59303 0.00002 -0.00000 0.00004 0.00004 2.59307 R13 2.63917 0.00001 0.00000 0.00002 0.00002 2.63919 R14 2.04325 -0.00000 0.00000 -0.00001 -0.00001 2.04325 R15 2.04959 -0.00000 0.00000 -0.00001 -0.00001 2.04958 R16 2.65839 0.00002 0.00001 0.00003 0.00004 2.65843 R17 2.86230 0.00001 -0.00000 0.00003 0.00002 2.86232 R18 2.07146 -0.00000 0.00000 -0.00001 -0.00001 2.07145 R19 2.07146 -0.00000 0.00000 -0.00001 -0.00001 2.07145 R20 2.53592 0.00003 0.00002 0.00004 0.00005 2.53597 R21 2.27642 -0.00002 -0.00001 -0.00001 -0.00002 2.27640 R22 1.83485 -0.00000 0.00001 -0.00002 -0.00001 1.83484 A1 1.94212 0.00005 -0.00001 0.00006 0.00005 1.94217 A2 1.94414 -0.00002 -0.00006 0.00006 -0.00001 1.94414 A3 1.94414 -0.00002 -0.00006 0.00006 -0.00001 1.94414 A4 1.88063 -0.00006 -0.00070 -0.00008 -0.00078 1.87985 A5 1.88063 -0.00006 -0.00070 -0.00008 -0.00078 1.87985 A6 1.86878 0.00011 0.00155 -0.00002 0.00153 1.87031 A7 2.10941 -0.00003 0.00004 -0.00016 -0.00012 2.10929 A8 2.12359 0.00003 -0.00004 0.00019 0.00015 2.12374 A9 2.05019 -0.00001 0.00000 -0.00003 -0.00003 2.05016 A10 2.12183 0.00000 -0.00001 0.00001 0.00000 2.12183 A11 2.08543 -0.00001 0.00001 -0.00004 -0.00004 2.08539 A12 2.07593 0.00000 -0.00000 0.00004 0.00004 2.07597 A13 2.09451 0.00001 -0.00000 0.00003 0.00003 2.09454 A14 2.11666 -0.00000 0.00000 -0.00001 -0.00001 2.11665 A15 2.07201 -0.00000 -0.00000 -0.00002 -0.00002 2.07199 A16 2.08708 -0.00000 0.00000 -0.00002 -0.00002 2.08706 A17 2.01708 -0.00001 0.00001 -0.00006 -0.00005 2.01703 A18 2.17902 0.00002 -0.00001 0.00008 0.00007 2.17910 A19 2.08462 -0.00000 -0.00000 -0.00001 -0.00001 2.08461 A20 2.12010 0.00001 0.00001 0.00003 0.00004 2.12014 A21 2.07846 -0.00000 -0.00001 -0.00002 -0.00003 2.07843 A22 2.12815 0.00000 0.00000 0.00003 0.00003 2.12817 A23 2.08568 -0.00000 0.00000 -0.00002 -0.00002 2.08567 A24 2.06935 -0.00000 -0.00000 -0.00001 -0.00001 2.06934 A25 2.05803 0.00002 -0.00005 0.00012 0.00007 2.05809 A26 1.95218 0.00000 -0.00002 0.00003 0.00001 1.95219 A27 1.94982 -0.00000 -0.00000 -0.00003 -0.00003 1.94979 A28 1.94982 -0.00000 -0.00000 -0.00003 -0.00003 1.94979 A29 1.86428 0.00000 0.00000 0.00002 0.00002 1.86430 A30 1.86428 0.00000 0.00000 0.00002 0.00002 1.86430 A31 1.87849 0.00000 0.00002 0.00000 0.00003 1.87851 A32 2.00126 -0.00001 -0.00004 -0.00002 -0.00005 2.00120 A33 2.12191 0.00001 0.00005 -0.00000 0.00005 2.12196 A34 2.16002 0.00000 -0.00002 0.00002 -0.00000 2.16002 A35 1.85892 -0.00001 0.00002 -0.00007 -0.00004 1.85888 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04264 -0.00005 -0.00094 -0.00003 -0.00096 -1.04360 D4 2.09895 -0.00005 -0.00094 -0.00003 -0.00096 2.09799 D5 1.04264 0.00005 0.00094 0.00003 0.00096 1.04360 D6 -2.09895 0.00005 0.00094 0.00003 0.00096 -2.09799 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.05271 0.00000 -0.00002 0.00002 0.00000 -1.05271 D35 1.05271 -0.00000 0.00002 -0.00002 -0.00000 1.05271 D36 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -2.13845 0.00000 0.00001 0.00001 0.00002 -2.13843 D39 1.00314 0.00000 0.00001 0.00001 0.00002 1.00317 D40 2.13845 -0.00000 -0.00001 -0.00001 -0.00002 2.13843 D41 -1.00314 -0.00000 -0.00001 -0.00001 -0.00002 -1.00317 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.757320D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0908 -DE/DX = 0.0001 ! ! R3 R(1,21) 1.0938 -DE/DX = -0.0001 ! ! R4 R(1,22) 1.0938 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4011 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3895 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3832 -DE/DX = 0.0 ! ! R8 R(3,19) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3722 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0812 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4068 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5147 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0962 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0962 -DE/DX = 0.0 ! ! R20 R(12,13) 1.342 -DE/DX = 0.0 ! ! R21 R(12,15) 1.2046 -DE/DX = 0.0 ! ! R22 R(13,14) 0.971 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.2754 -DE/DX = 0.0001 ! ! A2 A(2,1,21) 111.3913 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.3913 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.7522 -DE/DX = -0.0001 ! ! A5 A(20,1,22) 107.7522 -DE/DX = -0.0001 ! ! A6 A(21,1,22) 107.0732 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 120.8603 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6727 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.467 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5718 -DE/DX = 0.0 ! ! A11 A(2,3,19) 119.4861 -DE/DX = 0.0 ! ! A12 A(4,3,19) 118.9421 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0067 -DE/DX = 0.0 ! ! A14 A(3,4,18) 121.2757 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.7176 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5808 -DE/DX = 0.0 ! ! A17 A(4,5,10) 115.5704 -DE/DX = 0.0 ! ! A18 A(6,5,10) 124.8487 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.4398 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.473 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0872 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.9338 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5009 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.5652 -DE/DX = 0.0 ! ! A25 A(5,10,11) 117.9162 -DE/DX = 0.0 ! ! A26 A(10,11,12) 111.8518 -DE/DX = 0.0 ! ! A27 A(10,11,16) 111.7163 -DE/DX = 0.0 ! ! A28 A(10,11,17) 111.7163 -DE/DX = 0.0 ! ! A29 A(12,11,16) 106.8155 -DE/DX = 0.0 ! ! A30 A(12,11,17) 106.8155 -DE/DX = 0.0 ! ! A31 A(16,11,17) 107.6294 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.6635 -DE/DX = 0.0 ! ! A33 A(11,12,15) 121.5764 -DE/DX = 0.0 ! ! A34 A(13,12,15) 123.7601 -DE/DX = 0.0 ! ! A35 A(12,13,14) 106.5084 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.7389 -DE/DX = -0.0001 ! ! D4 D(21,1,2,7) 120.2611 -DE/DX = -0.0001 ! ! D5 D(22,1,2,3) 59.7389 -DE/DX = 0.0001 ! ! D6 D(22,1,2,7) -120.2611 -DE/DX = 0.0001 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,19) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,19) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,18) 180.0 -DE/DX = 0.0 ! ! D17 D(19,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(18,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(5,10,11,16) -60.3161 -DE/DX = 0.0 ! ! D35 D(5,10,11,17) 60.3161 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,13) -122.5242 -DE/DX = 0.0 ! ! D39 D(16,11,12,15) 57.4758 -DE/DX = 0.0 ! ! D40 D(17,11,12,13) 122.5242 -DE/DX = 0.0 ! ! D41 D(17,11,12,15) -57.4758 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D43 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000596 0.000000 0.000178 2 6 0 0.000732 0.000000 1.508249 3 6 0 1.203517 -0.000000 2.226821 4 6 0 1.220819 -0.000000 3.609892 5 6 0 0.020093 -0.000000 4.323495 6 6 0 -1.188011 0.000000 3.634524 7 6 0 -1.181772 0.000000 2.237948 8 1 0 -2.132020 0.000000 1.715087 9 1 0 -2.135227 0.000000 4.155933 10 8 0 0.143336 -0.000000 5.690122 11 6 0 -1.035547 0.000000 6.457722 12 6 0 -0.740897 -0.000000 7.943447 13 8 0 0.564269 -0.000000 8.255492 14 1 0 0.616140 -0.000000 9.225067 15 8 0 -1.624857 0.000000 8.761826 16 1 0 -1.650618 0.884730 6.256415 17 1 0 -1.650618 -0.884730 6.256415 18 1 0 2.153274 -0.000000 4.160445 19 1 0 2.146357 -0.000000 1.689931 20 1 0 -1.015904 0.000000 -0.395530 21 1 0 0.513796 0.879670 -0.398814 22 1 0 0.513796 -0.879670 -0.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508072 0.000000 3 C 2.530802 1.401083 0.000000 4 C 3.810378 2.430126 1.383180 0.000000 5 C 4.323361 2.815312 2.407599 1.396772 0.000000 6 C 3.823775 2.436012 2.775073 2.408956 1.390754 7 C 2.530931 1.389524 2.385315 2.766708 2.407069 8 H 2.736598 2.142759 3.374563 3.851209 3.381624 9 H 4.672477 3.401845 3.855993 3.400177 2.161824 10 O 5.691735 4.184304 3.621939 2.342718 1.372173 11 C 6.540142 5.056792 4.786849 3.633362 2.381029 12 C 7.977803 6.477792 6.038258 4.756893 3.699076 13 O 8.274536 6.770735 6.062468 4.691765 3.969475 14 H 9.245403 7.741318 7.022853 5.647639 4.937680 15 O 8.911149 7.433499 7.120814 5.885600 4.733354 16 H 6.530678 5.104388 5.016619 4.003995 2.703739 17 H 6.530678 5.104388 5.016619 4.003995 2.703739 18 H 4.684212 3.415783 2.154284 1.082858 2.139403 19 H 2.731219 2.153303 1.084988 2.131402 3.384769 20 H 1.090805 2.158222 3.435484 4.587628 4.831406 21 H 1.093795 2.161931 2.853681 4.164544 4.828847 22 H 1.093795 2.161931 2.853681 4.164544 4.828847 6 7 8 9 10 6 C 0.000000 7 C 1.396589 0.000000 8 H 2.139016 1.084599 0.000000 9 H 1.081243 2.141901 2.440847 0.000000 10 O 2.449075 3.697758 4.580191 2.746923 0.000000 11 C 2.827312 4.222306 4.867734 2.550986 1.406759 12 C 4.332059 5.722507 6.381825 4.036016 2.420607 13 O 4.942048 6.265740 7.074381 4.908530 2.599674 14 H 5.874448 7.214729 7.997011 5.767681 3.566424 15 O 5.145878 6.538906 7.064965 4.634083 3.544272 16 H 2.805542 4.141333 4.651683 2.330154 2.078871 17 H 2.805542 4.141333 4.651683 2.330154 2.078871 18 H 3.382422 3.849483 4.933915 4.288503 2.525820 19 H 3.859981 3.372947 4.278451 4.940965 4.473660 20 H 4.033726 2.638696 2.387555 4.687077 6.195078 21 H 4.465174 3.255962 3.498963 5.341990 6.163295 22 H 4.465174 3.255962 3.498963 5.341990 6.163295 11 12 13 14 15 11 C 0.000000 12 C 1.514661 0.000000 13 O 2.406531 1.341951 0.000000 14 H 3.222774 1.866574 0.970961 0.000000 15 O 2.378273 1.204628 2.246920 2.288375 0.000000 16 H 1.096168 2.111023 3.112038 3.838468 2.657159 17 H 1.096168 2.111023 3.112038 3.838468 2.657159 18 H 3.930147 4.763122 4.392533 5.292748 5.953736 19 H 5.732045 6.887867 6.753488 7.688943 8.014596 20 H 6.853279 8.343510 8.794153 9.758045 9.177580 21 H 7.084234 8.481828 8.699045 9.664543 9.448014 22 H 7.084234 8.481828 8.699045 9.664543 9.448014 16 17 18 19 20 16 H 0.000000 17 H 1.769460 0.000000 18 H 4.432317 4.432317 0.000000 19 H 6.004377 6.004377 2.470524 0.000000 20 H 6.740473 6.740473 5.549828 3.788013 0.000000 21 H 6.998342 7.217331 4.924282 2.793194 1.764599 22 H 7.217331 6.998342 4.924282 2.793194 1.764599 21 22 21 H 0.000000 22 H 1.759340 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859932 3.621266 -0.000000 2 6 0 -1.867341 2.485907 -0.000000 3 6 0 -0.488842 2.736458 -0.000000 4 6 0 0.434409 1.706510 0.000000 5 6 0 0.000000 0.379008 0.000000 6 6 0 -1.363024 0.102670 -0.000000 7 6 0 -2.277438 1.158278 -0.000000 8 1 0 -3.336998 0.926572 -0.000000 9 1 0 -1.733048 -0.913287 -0.000000 10 8 0 0.992193 -0.568837 0.000000 11 6 0 0.609767 -1.922618 0.000000 12 6 0 1.809395 -2.847328 0.000000 13 8 0 2.997437 -2.223318 0.000000 14 1 0 3.674586 -2.919188 0.000000 15 8 0 1.682439 -4.045248 0.000000 16 1 0 0.014187 -2.175841 0.884730 17 1 0 0.014187 -2.175841 -0.884730 18 1 0 1.498797 1.905656 0.000000 19 1 0 -0.132300 3.761191 0.000000 20 1 0 -3.885692 3.250223 -0.000000 21 1 0 -2.736121 4.259419 0.879670 22 1 0 -2.736121 4.259419 -0.879670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5307002 0.3750586 0.3404761 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18990 -19.16810 -19.12989 -10.32465 -10.25647 Alpha occ. eigenvalues -- -10.24041 -10.18181 -10.17962 -10.17822 -10.17745 Alpha occ. eigenvalues -- -10.17528 -10.17000 -1.13316 -1.08450 -1.04148 Alpha occ. eigenvalues -- -0.86714 -0.79555 -0.76087 -0.75127 -0.68409 Alpha occ. eigenvalues -- -0.64646 -0.61822 -0.59616 -0.55471 -0.51969 Alpha occ. eigenvalues -- -0.51580 -0.50086 -0.47622 -0.47343 -0.44857 Alpha occ. eigenvalues -- -0.44781 -0.43061 -0.42547 -0.41758 -0.39892 Alpha occ. eigenvalues -- -0.38620 -0.37432 -0.36613 -0.34513 -0.34273 Alpha occ. eigenvalues -- -0.32482 -0.30227 -0.26365 -0.22962 Alpha virt. eigenvalues -- -0.02548 -0.01392 -0.00740 -0.00619 0.00358 Alpha virt. eigenvalues -- 0.01376 0.02302 0.03154 0.03731 0.04132 Alpha virt. eigenvalues -- 0.05244 0.05537 0.05945 0.07070 0.07338 Alpha virt. eigenvalues -- 0.08214 0.08297 0.08538 0.10794 0.10891 Alpha virt. eigenvalues -- 0.11544 0.12161 0.12465 0.12955 0.13654 Alpha virt. eigenvalues -- 0.14137 0.14431 0.14686 0.15820 0.16054 Alpha virt. eigenvalues -- 0.16481 0.17214 0.18184 0.18223 0.18453 Alpha virt. eigenvalues -- 0.19398 0.20486 0.20493 0.20866 0.21185 Alpha virt. eigenvalues -- 0.21319 0.21863 0.22293 0.22432 0.22540 Alpha virt. eigenvalues -- 0.23239 0.23938 0.24758 0.25110 0.26180 Alpha virt. eigenvalues -- 0.26835 0.27455 0.27809 0.28322 0.28979 Alpha virt. eigenvalues -- 0.29643 0.29946 0.30632 0.31320 0.32433 Alpha virt. eigenvalues -- 0.32609 0.33987 0.34292 0.35798 0.37482 Alpha virt. eigenvalues -- 0.37858 0.38138 0.40549 0.40927 0.42479 Alpha virt. eigenvalues -- 0.44712 0.45538 0.46163 0.47014 0.47709 Alpha virt. eigenvalues -- 0.50199 0.50405 0.51009 0.52000 0.52948 Alpha virt. eigenvalues -- 0.53228 0.53944 0.54240 0.54608 0.54994 Alpha virt. eigenvalues -- 0.56767 0.57768 0.58042 0.59513 0.60406 Alpha virt. eigenvalues -- 0.61438 0.62135 0.62334 0.63581 0.63608 Alpha virt. eigenvalues -- 0.65961 0.66295 0.66344 0.67384 0.67881 Alpha virt. eigenvalues -- 0.68327 0.68762 0.69472 0.71004 0.71330 Alpha virt. eigenvalues -- 0.74037 0.74585 0.76031 0.76693 0.78247 Alpha virt. eigenvalues -- 0.78609 0.81005 0.81022 0.81934 0.83902 Alpha virt. eigenvalues -- 0.84702 0.85308 0.85873 0.87138 0.88383 Alpha virt. eigenvalues -- 0.88929 0.89933 0.91482 0.94065 0.95847 Alpha virt. eigenvalues -- 0.95988 0.98500 1.01091 1.01726 1.02144 Alpha virt. eigenvalues -- 1.02167 1.03872 1.06749 1.07848 1.08206 Alpha virt. eigenvalues -- 1.10604 1.11081 1.13254 1.13642 1.14544 Alpha virt. eigenvalues -- 1.16099 1.17962 1.18480 1.20688 1.22342 Alpha virt. eigenvalues -- 1.22886 1.24195 1.24297 1.25397 1.27531 Alpha virt. eigenvalues -- 1.28267 1.28521 1.29938 1.31340 1.34243 Alpha virt. eigenvalues -- 1.34263 1.34753 1.37781 1.39607 1.40890 Alpha virt. eigenvalues -- 1.42848 1.45446 1.46343 1.48594 1.51303 Alpha virt. eigenvalues -- 1.51516 1.52500 1.54232 1.55652 1.57569 Alpha virt. eigenvalues -- 1.60637 1.61607 1.63219 1.64667 1.66177 Alpha virt. eigenvalues -- 1.68721 1.70987 1.72428 1.76584 1.77420 Alpha virt. eigenvalues -- 1.78572 1.78973 1.79505 1.80382 1.84686 Alpha virt. eigenvalues -- 1.87242 1.90524 1.94546 1.94670 1.95060 Alpha virt. eigenvalues -- 2.00030 2.00501 2.01344 2.03058 2.13634 Alpha virt. eigenvalues -- 2.13967 2.17181 2.17945 2.19917 2.20455 Alpha virt. eigenvalues -- 2.26303 2.28627 2.30214 2.32012 2.34775 Alpha virt. eigenvalues -- 2.34858 2.36350 2.37838 2.41538 2.42845 Alpha virt. eigenvalues -- 2.43587 2.47962 2.51174 2.53415 2.60227 Alpha virt. eigenvalues -- 2.62225 2.63781 2.64416 2.65226 2.67840 Alpha virt. eigenvalues -- 2.71193 2.72356 2.74402 2.74607 2.76466 Alpha virt. eigenvalues -- 2.77942 2.80135 2.81400 2.85602 2.86476 Alpha virt. eigenvalues -- 2.87911 2.89635 2.91345 2.92669 2.97036 Alpha virt. eigenvalues -- 2.99316 3.04491 3.06709 3.09722 3.11167 Alpha virt. eigenvalues -- 3.12454 3.12722 3.17057 3.18295 3.20953 Alpha virt. eigenvalues -- 3.23178 3.23941 3.29547 3.30713 3.31102 Alpha virt. eigenvalues -- 3.32395 3.33945 3.36191 3.36449 3.36919 Alpha virt. eigenvalues -- 3.38304 3.40042 3.41393 3.43636 3.44966 Alpha virt. eigenvalues -- 3.46302 3.46863 3.48174 3.48836 3.51087 Alpha virt. eigenvalues -- 3.54504 3.55669 3.59311 3.59330 3.61645 Alpha virt. eigenvalues -- 3.61651 3.63300 3.63511 3.65365 3.68830 Alpha virt. eigenvalues -- 3.71776 3.72011 3.73168 3.78220 3.79186 Alpha virt. eigenvalues -- 3.81945 3.83183 3.84751 3.89465 3.94381 Alpha virt. eigenvalues -- 3.95611 3.97398 4.01888 4.05865 4.08909 Alpha virt. eigenvalues -- 4.09692 4.14812 4.16534 4.19438 4.21294 Alpha virt. eigenvalues -- 4.32665 4.35225 4.48924 4.55327 4.67996 Alpha virt. eigenvalues -- 4.82451 4.87825 4.93989 5.02912 5.04904 Alpha virt. eigenvalues -- 5.21430 5.28202 5.42842 5.54821 5.72866 Alpha virt. eigenvalues -- 6.02098 6.11429 6.73730 6.79639 6.84717 Alpha virt. eigenvalues -- 6.93582 6.97786 6.98834 7.02552 7.06868 Alpha virt. eigenvalues -- 7.10870 7.13530 7.20928 7.27662 7.34838 Alpha virt. eigenvalues -- 7.46042 7.56676 23.68736 23.94324 23.95493 Alpha virt. eigenvalues -- 24.02240 24.04019 24.09925 24.13904 24.18132 Alpha virt. eigenvalues -- 24.22688 49.90585 49.99634 50.06404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.634522 -0.223388 -0.232459 0.181917 -0.165658 0.014494 2 C -0.223388 5.802235 0.154041 0.657067 -0.806913 -0.398768 3 C -0.232459 0.154041 6.790986 -1.009230 0.276326 0.071137 4 C 0.181917 0.657067 -1.009230 11.864277 -0.452271 -3.645787 5 C -0.165658 -0.806913 0.276326 -0.452271 8.187075 -0.355905 6 C 0.014494 -0.398768 0.071137 -3.645787 -0.355905 8.356730 7 C -0.038172 0.659424 -0.212844 -0.845692 -0.808269 1.392032 8 H -0.002020 -0.078940 0.025053 -0.016452 0.018554 0.001593 9 H 0.006333 0.020965 -0.013296 0.029779 -0.080149 0.405939 10 O 0.004991 -0.009794 -0.033587 -0.607201 0.343601 0.140359 11 C -0.021048 -0.136672 0.205883 -0.702903 -0.392774 0.401320 12 C 0.000890 -0.006194 0.016311 0.201328 0.124014 -0.283153 13 O 0.000013 -0.001913 -0.001090 -0.096764 -0.032163 0.071161 14 H 0.000012 0.000301 -0.000084 0.011748 0.017383 -0.012218 15 O -0.000011 0.000172 -0.000279 0.002031 0.016317 0.007958 16 H -0.000313 -0.001872 0.000688 -0.029903 -0.076996 0.062628 17 H -0.000313 -0.001872 0.000688 -0.029903 -0.076996 0.062628 18 H 0.003655 0.025765 -0.104020 0.451536 -0.058113 0.028604 19 H 0.004055 -0.034268 0.370731 -0.030315 -0.006943 0.000062 20 H 0.455437 -0.110613 0.021187 0.003042 0.000537 0.001360 21 H 0.398759 -0.004708 -0.044370 -0.003903 -0.001349 0.003107 22 H 0.398759 -0.004708 -0.044370 -0.003903 -0.001349 0.003107 7 8 9 10 11 12 1 C -0.038172 -0.002020 0.006333 0.004991 -0.021048 0.000890 2 C 0.659424 -0.078940 0.020965 -0.009794 -0.136672 -0.006194 3 C -0.212844 0.025053 -0.013296 -0.033587 0.205883 0.016311 4 C -0.845692 -0.016452 0.029779 -0.607201 -0.702903 0.201328 5 C -0.808269 0.018554 -0.080149 0.343601 -0.392774 0.124014 6 C 1.392032 0.001593 0.405939 0.140359 0.401320 -0.283153 7 C 5.696481 0.380078 -0.020535 0.018761 0.072069 -0.021416 8 H 0.380078 0.595646 -0.006585 -0.000377 0.000842 -0.000243 9 H -0.020535 -0.006585 0.587033 -0.008872 -0.009823 0.002341 10 O 0.018761 -0.000377 -0.008872 8.472080 0.233622 -0.123857 11 C 0.072069 0.000842 -0.009823 0.233622 5.377938 0.074484 12 C -0.021416 -0.000243 0.002341 -0.123857 0.074484 5.116762 13 O 0.003128 0.000001 0.000120 0.040173 0.066247 0.249782 14 H -0.000626 -0.000000 0.000009 -0.004111 -0.044103 0.031615 15 O -0.001489 0.000001 0.000118 0.003195 0.076151 0.251741 16 H 0.012331 0.000055 -0.001164 -0.033222 0.440977 -0.034264 17 H 0.012331 0.000055 -0.001164 -0.033222 0.440977 -0.034264 18 H 0.001571 0.000103 -0.000397 0.003465 -0.002472 -0.003393 19 H 0.026691 -0.000485 0.000115 -0.000548 -0.000000 0.000142 20 H -0.003152 0.005417 -0.000070 -0.000006 -0.000270 -0.000014 21 H 0.011969 0.000082 0.000018 -0.000004 0.000004 0.000004 22 H 0.011969 0.000082 0.000018 -0.000004 0.000004 0.000004 13 14 15 16 17 18 1 C 0.000013 0.000012 -0.000011 -0.000313 -0.000313 0.003655 2 C -0.001913 0.000301 0.000172 -0.001872 -0.001872 0.025765 3 C -0.001090 -0.000084 -0.000279 0.000688 0.000688 -0.104020 4 C -0.096764 0.011748 0.002031 -0.029903 -0.029903 0.451536 5 C -0.032163 0.017383 0.016317 -0.076996 -0.076996 -0.058113 6 C 0.071161 -0.012218 0.007958 0.062628 0.062628 0.028604 7 C 0.003128 -0.000626 -0.001489 0.012331 0.012331 0.001571 8 H 0.000001 -0.000000 0.000001 0.000055 0.000055 0.000103 9 H 0.000120 0.000009 0.000118 -0.001164 -0.001164 -0.000397 10 O 0.040173 -0.004111 0.003195 -0.033222 -0.033222 0.003465 11 C 0.066247 -0.044103 0.076151 0.440977 0.440977 -0.002472 12 C 0.249782 0.031615 0.251741 -0.034264 -0.034264 -0.003393 13 O 7.950304 0.213298 -0.075398 0.001194 0.001194 0.000075 14 H 0.213298 0.465464 0.019426 -0.000212 -0.000212 0.000005 15 O -0.075398 0.019426 8.155522 0.003131 0.003131 -0.000001 16 H 0.001194 -0.000212 0.003131 0.555832 -0.049756 0.000124 17 H 0.001194 -0.000212 0.003131 -0.049756 0.555832 0.000124 18 H 0.000075 0.000005 -0.000001 0.000124 0.000124 0.566005 19 H 0.000003 0.000000 0.000000 -0.000001 -0.000001 -0.006928 20 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000020 21 H 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000011 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000011 19 20 21 22 1 C 0.004055 0.455437 0.398759 0.398759 2 C -0.034268 -0.110613 -0.004708 -0.004708 3 C 0.370731 0.021187 -0.044370 -0.044370 4 C -0.030315 0.003042 -0.003903 -0.003903 5 C -0.006943 0.000537 -0.001349 -0.001349 6 C 0.000062 0.001360 0.003107 0.003107 7 C 0.026691 -0.003152 0.011969 0.011969 8 H -0.000485 0.005417 0.000082 0.000082 9 H 0.000115 -0.000070 0.000018 0.000018 10 O -0.000548 -0.000006 -0.000004 -0.000004 11 C -0.000000 -0.000270 0.000004 0.000004 12 C 0.000142 -0.000014 0.000004 0.000004 13 O 0.000003 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 15 O 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000001 0.000000 0.000001 -0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 18 H -0.006928 0.000020 -0.000011 -0.000011 19 H 0.592570 -0.000100 0.001574 0.001574 20 H -0.000100 0.563482 -0.025524 -0.025524 21 H 0.001574 -0.025524 0.571490 -0.040403 22 H 0.001574 -0.025524 -0.040403 0.571490 Mulliken charges: 1 1 C -0.420454 2 C 0.500653 3 C -0.237402 4 C 0.071502 5 C 0.332040 6 C -0.328389 7 C -0.346640 8 H 0.077539 9 H 0.089268 10 O -0.405443 11 C -0.080453 12 C 0.437382 13 O -0.389365 14 H 0.302304 15 O -0.461715 16 H 0.150743 17 H 0.150743 18 H 0.094293 19 H 0.082072 20 H 0.114793 21 H 0.133264 22 H 0.133264 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039134 2 C 0.500653 3 C -0.155329 4 C 0.165795 5 C 0.332040 6 C -0.239120 7 C -0.269101 10 O -0.405443 11 C 0.221033 12 C 0.437382 13 O -0.087061 15 O -0.461715 Electronic spatial extent (au): = 3075.0698 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4800 Y= 1.3107 Z= -0.0000 Tot= 1.3958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2559 YY= -75.4730 ZZ= -72.6872 XY= -2.1851 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5495 YY= -5.6677 ZZ= -2.8818 XY= -2.1851 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.1425 YYY= 61.6827 ZZZ= -0.0000 XYY= 2.1334 XXY= -29.7526 XXZ= 0.0000 XZZ= 11.8671 YZZ= -16.4665 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1226.3416 YYYY= -2803.8035 ZZZZ= -91.9367 XXXY= 557.9746 XXXZ= -0.0000 YYYX= 755.7332 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -564.3446 XXZZ= -268.3797 YYZZ= -430.9917 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 238.0434 N-N= 6.543960101079D+02 E-N=-2.651654480668D+03 KE= 5.726035414659D+02 Symmetry A' KE= 5.489892450805D+02 Symmetry A" KE= 2.361429638542D+01 B after Tr= -0.001227 -0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000053 -0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 C,11,B11,10,A10,5,D9,0 O,12,B12,11,A11,10,D10,0 H,13,B13,12,A12,11,D11,0 O,12,B14,11,A13,10,D12,0 H,11,B15,12,A14,13,D13,0 H,11,B16,12,A15,13,D14,0 H,4,B17,3,A16,2,D15,0 H,3,B18,2,A17,7,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50807154 B2=1.40108345 B3=1.38317955 B4=1.39677162 B5=1.39075387 B6=1.39658914 B7=1.08459895 B8=1.08124296 B9=1.37217332 B10=1.40675925 B11=1.51466129 B12=1.34195056 B13=0.9709615 B14=1.20462789 B15=1.09616806 B16=1.09616806 B17=1.08285767 B18=1.08498825 B19=1.09080546 B20=1.09379511 B21=1.09379511 A1=120.86025342 A2=121.57179938 A3=120.00669725 A4=119.58084679 A5=119.43977613 A6=118.56523563 A7=121.4730425 A8=115.57042195 A9=117.91615042 A10=111.85178452 A11=114.66348292 A12=106.50843833 A13=121.5764446 A14=106.81552867 A15=106.81552867 A16=121.27574497 A17=119.48605658 A18=111.2753519 A19=111.39129375 A20=111.39129375 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=180. D13=-122.5242101 D14=122.5242101 D15=180. D16=180. D17=180. D18=-59.73894821 D19=59.73894821 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C9H10O3\ESSELMAN\16-May -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10O3 2-(p-tolyloxy)acetic acid Cs\\0,1\C,0.0005961559,0.0000000004,0.0001778541\C,0.0007323963, 0.0000000001,1.5082493896\C,1.2035166978,-0.0000000007,2.226820716\C,1 .2208186617,-0.0000000009,3.6098920455\C,0.020092995,-0.0000000003,4.3 234947527\C,-1.1880109443,0.0000000005,3.634523646\C,-1.1817719756,0.0 000000007,2.2379484463\H,-2.1320199388,0.0000000014,1.7150873928\H,-2. 1352273693,0.000000001,4.1559326831\O,0.1433355322,-0.0000000006,5.690 1223165\C,-1.0355465212,0.,6.4577216167\C,-0.7408970101,-0.0000000004, 7.9434471946\O,0.5642693725,-0.0000000012,8.2554921046\H,0.6161401757, -0.0000000014,9.225067086\O,-1.6248569189,0.,8.7618256134\H,-1.6506180 44,0.8847299344,6.2564149398\H,-1.6506180451,-0.8847299335,6.256414939 5\H,2.1532737542,-0.0000000015,4.1604447092\H,2.146357369,-0.000000001 2,1.689930631\H,-1.0159038339,0.000000001,-0.3955295035\H,0.5137958538 ,0.8796699064,-0.3988142001\H,0.5137958528,-0.8796699062,-0.3988142004 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-574.8370958\RMSD=5.296e-09\R MSF=5.396e-05\Dipole=0.1971996,0.,-0.5125363\Quadrupole=0.1682146,-2.1 425596,1.974345,0.,5.4548638,0.\PG=CS [SG(C9H6O3),X(H4)]\\@ The archive entry for this job was punched. UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 18 minutes 2.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.3 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:49:04 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385120/Gau-106505.chk" ------------------------------------ C9H10O3 2-(p-tolyloxy)acetic acid Cs ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0005961559,0.0000000004,0.0001778541 C,0,0.0007323963,0.0000000001,1.5082493896 C,0,1.2035166978,-0.0000000007,2.226820716 C,0,1.2208186617,-0.0000000009,3.6098920455 C,0,0.020092995,-0.0000000003,4.3234947527 C,0,-1.1880109443,0.0000000005,3.634523646 C,0,-1.1817719756,0.0000000007,2.2379484463 H,0,-2.1320199388,0.0000000014,1.7150873928 H,0,-2.1352273693,0.000000001,4.1559326831 O,0,0.1433355322,-0.0000000006,5.6901223165 C,0,-1.0355465212,0.,6.4577216167 C,0,-0.7408970101,-0.0000000004,7.9434471946 O,0,0.5642693725,-0.0000000012,8.2554921046 H,0,0.6161401757,-0.0000000014,9.225067086 O,0,-1.6248569189,0.,8.7618256134 H,0,-1.650618044,0.8847299344,6.2564149398 H,0,-1.6506180451,-0.8847299335,6.2564149395 H,0,2.1532737542,-0.0000000015,4.1604447092 H,0,2.146357369,-0.0000000012,1.689930631 H,0,-1.0159038339,0.000000001,-0.3955295035 H,0,0.5137958538,0.8796699064,-0.3988142001 H,0,0.5137958528,-0.8796699062,-0.3988142004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4011 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3895 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3832 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.085 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0829 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3908 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3722 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3966 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4068 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5147 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.342 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.2046 calculate D2E/DX2 analytically ! ! R22 R(13,14) 0.971 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 111.2754 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.3913 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.3913 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.7522 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.7522 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.0732 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8603 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.6727 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.467 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5718 calculate D2E/DX2 analytically ! ! A11 A(2,3,19) 119.4861 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 118.9421 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0067 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 121.2757 calculate D2E/DX2 analytically ! ! A15 A(5,4,18) 118.7176 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5808 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 115.5704 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 124.8487 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.4398 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.473 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.0872 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.9338 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5009 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.5652 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 117.9162 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 111.8518 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 111.7163 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 111.7163 calculate D2E/DX2 analytically ! ! A29 A(12,11,16) 106.8155 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 106.8155 calculate D2E/DX2 analytically ! ! A31 A(16,11,17) 107.6294 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 114.6635 calculate D2E/DX2 analytically ! ! A33 A(11,12,15) 121.5764 calculate D2E/DX2 analytically ! ! A34 A(13,12,15) 123.7601 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 106.5084 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -59.7389 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 120.2611 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 59.7389 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -120.2611 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,19) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,19) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,18) 180.0 calculate D2E/DX2 analytically ! ! D17 D(19,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(19,3,4,18) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D21 D(18,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(18,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(5,10,11,16) -60.3161 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,17) 60.3161 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D38 D(16,11,12,13) -122.5242 calculate D2E/DX2 analytically ! ! D39 D(16,11,12,15) 57.4758 calculate D2E/DX2 analytically ! ! D40 D(17,11,12,13) 122.5242 calculate D2E/DX2 analytically ! ! D41 D(17,11,12,15) -57.4758 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D43 D(15,12,13,14) 0.0 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 0.000596 0.000000 0.000178 2 6 0 0.000732 0.000000 1.508249 3 6 0 1.203517 -0.000000 2.226821 4 6 0 1.220819 -0.000000 3.609892 5 6 0 0.020093 -0.000000 4.323495 6 6 0 -1.188011 0.000000 3.634524 7 6 0 -1.181772 0.000000 2.237948 8 1 0 -2.132020 0.000000 1.715087 9 1 0 -2.135227 0.000000 4.155933 10 8 0 0.143336 -0.000000 5.690122 11 6 0 -1.035547 0.000000 6.457722 12 6 0 -0.740897 -0.000000 7.943447 13 8 0 0.564269 -0.000000 8.255492 14 1 0 0.616140 -0.000000 9.225067 15 8 0 -1.624857 0.000000 8.761826 16 1 0 -1.650618 0.884730 6.256415 17 1 0 -1.650618 -0.884730 6.256415 18 1 0 2.153274 -0.000000 4.160445 19 1 0 2.146357 -0.000000 1.689931 20 1 0 -1.015904 0.000000 -0.395530 21 1 0 0.513796 0.879670 -0.398814 22 1 0 0.513796 -0.879670 -0.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508072 0.000000 3 C 2.530802 1.401083 0.000000 4 C 3.810378 2.430126 1.383180 0.000000 5 C 4.323361 2.815312 2.407599 1.396772 0.000000 6 C 3.823775 2.436012 2.775073 2.408956 1.390754 7 C 2.530931 1.389524 2.385315 2.766708 2.407069 8 H 2.736598 2.142759 3.374563 3.851209 3.381624 9 H 4.672477 3.401845 3.855993 3.400177 2.161824 10 O 5.691735 4.184304 3.621939 2.342718 1.372173 11 C 6.540142 5.056792 4.786849 3.633362 2.381029 12 C 7.977803 6.477792 6.038258 4.756893 3.699076 13 O 8.274536 6.770735 6.062468 4.691765 3.969475 14 H 9.245403 7.741318 7.022853 5.647639 4.937680 15 O 8.911149 7.433499 7.120814 5.885600 4.733354 16 H 6.530678 5.104388 5.016619 4.003995 2.703739 17 H 6.530678 5.104388 5.016619 4.003995 2.703739 18 H 4.684212 3.415783 2.154284 1.082858 2.139403 19 H 2.731219 2.153303 1.084988 2.131402 3.384769 20 H 1.090805 2.158222 3.435484 4.587628 4.831406 21 H 1.093795 2.161931 2.853681 4.164544 4.828847 22 H 1.093795 2.161931 2.853681 4.164544 4.828847 6 7 8 9 10 6 C 0.000000 7 C 1.396589 0.000000 8 H 2.139016 1.084599 0.000000 9 H 1.081243 2.141901 2.440847 0.000000 10 O 2.449075 3.697758 4.580191 2.746923 0.000000 11 C 2.827312 4.222306 4.867734 2.550986 1.406759 12 C 4.332059 5.722507 6.381825 4.036016 2.420607 13 O 4.942048 6.265740 7.074381 4.908530 2.599674 14 H 5.874448 7.214729 7.997011 5.767681 3.566424 15 O 5.145878 6.538906 7.064965 4.634083 3.544272 16 H 2.805542 4.141333 4.651683 2.330154 2.078871 17 H 2.805542 4.141333 4.651683 2.330154 2.078871 18 H 3.382422 3.849483 4.933915 4.288503 2.525820 19 H 3.859981 3.372947 4.278451 4.940965 4.473660 20 H 4.033726 2.638696 2.387555 4.687077 6.195078 21 H 4.465174 3.255962 3.498963 5.341990 6.163295 22 H 4.465174 3.255962 3.498963 5.341990 6.163295 11 12 13 14 15 11 C 0.000000 12 C 1.514661 0.000000 13 O 2.406531 1.341951 0.000000 14 H 3.222774 1.866574 0.970961 0.000000 15 O 2.378273 1.204628 2.246920 2.288375 0.000000 16 H 1.096168 2.111023 3.112038 3.838468 2.657159 17 H 1.096168 2.111023 3.112038 3.838468 2.657159 18 H 3.930147 4.763122 4.392533 5.292748 5.953736 19 H 5.732045 6.887867 6.753488 7.688943 8.014596 20 H 6.853279 8.343510 8.794153 9.758045 9.177580 21 H 7.084234 8.481828 8.699045 9.664543 9.448014 22 H 7.084234 8.481828 8.699045 9.664543 9.448014 16 17 18 19 20 16 H 0.000000 17 H 1.769460 0.000000 18 H 4.432317 4.432317 0.000000 19 H 6.004377 6.004377 2.470524 0.000000 20 H 6.740473 6.740473 5.549828 3.788013 0.000000 21 H 6.998342 7.217331 4.924282 2.793194 1.764599 22 H 7.217331 6.998342 4.924282 2.793194 1.764599 21 22 21 H 0.000000 22 H 1.759340 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859932 3.621266 -0.000000 2 6 0 -1.867341 2.485907 0.000000 3 6 0 -0.488842 2.736458 0.000000 4 6 0 0.434409 1.706510 0.000000 5 6 0 0.000000 0.379008 0.000000 6 6 0 -1.363024 0.102670 -0.000000 7 6 0 -2.277438 1.158278 -0.000000 8 1 0 -3.336998 0.926572 -0.000000 9 1 0 -1.733048 -0.913287 -0.000000 10 8 0 0.992193 -0.568837 0.000000 11 6 0 0.609767 -1.922618 -0.000000 12 6 0 1.809395 -2.847328 -0.000000 13 8 0 2.997437 -2.223318 0.000000 14 1 0 3.674586 -2.919188 0.000000 15 8 0 1.682439 -4.045248 -0.000000 16 1 0 0.014187 -2.175841 0.884730 17 1 0 0.014187 -2.175841 -0.884730 18 1 0 1.498797 1.905656 0.000000 19 1 0 -0.132300 3.761191 0.000000 20 1 0 -3.885692 3.250223 -0.000000 21 1 0 -2.736121 4.259419 0.879670 22 1 0 -2.736121 4.259419 -0.879670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5307002 0.3750586 0.3404761 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.3960101079 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 384 RedAO= T EigKep= 1.77D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 8.69D-07 NBFU= 269 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385120/Gau-106505.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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') 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) = -574.837095793 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 383 NBasis= 384 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 383 NOA= 44 NOB= 44 NVA= 339 NVB= 339 **** Warning!!: The largest alpha MO coefficient is 0.16977836D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4136557702. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 2.37D-14 1.59D-09 XBig12= 1.51D+02 5.71D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.37D-14 1.59D-09 XBig12= 4.31D+01 1.09D+00. 63 vectors produced by pass 2 Test12= 2.37D-14 1.59D-09 XBig12= 4.77D-01 9.49D-02. 63 vectors produced by pass 3 Test12= 2.37D-14 1.59D-09 XBig12= 2.40D-03 5.54D-03. 63 vectors produced by pass 4 Test12= 2.37D-14 1.59D-09 XBig12= 7.90D-06 3.10D-04. 58 vectors produced by pass 5 Test12= 2.37D-14 1.59D-09 XBig12= 1.25D-08 1.34D-05. 26 vectors produced by pass 6 Test12= 2.37D-14 1.59D-09 XBig12= 1.86D-11 4.66D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.59D-09 XBig12= 2.55D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-15 Solved reduced A of dimension 402 with 63 vectors. Isotropic polarizability for W= 0.000000 119.40 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18990 -19.16810 -19.12989 -10.32465 -10.25647 Alpha occ. eigenvalues -- -10.24041 -10.18181 -10.17962 -10.17822 -10.17745 Alpha occ. eigenvalues -- -10.17528 -10.17000 -1.13316 -1.08450 -1.04148 Alpha occ. eigenvalues -- -0.86714 -0.79555 -0.76087 -0.75127 -0.68409 Alpha occ. eigenvalues -- -0.64646 -0.61822 -0.59616 -0.55471 -0.51969 Alpha occ. eigenvalues -- -0.51580 -0.50086 -0.47622 -0.47343 -0.44857 Alpha occ. eigenvalues -- -0.44781 -0.43061 -0.42547 -0.41758 -0.39892 Alpha occ. eigenvalues -- -0.38620 -0.37432 -0.36613 -0.34513 -0.34273 Alpha occ. eigenvalues -- -0.32482 -0.30227 -0.26365 -0.22962 Alpha virt. eigenvalues -- -0.02548 -0.01392 -0.00739 -0.00619 0.00358 Alpha virt. eigenvalues -- 0.01376 0.02302 0.03154 0.03731 0.04132 Alpha virt. eigenvalues -- 0.05244 0.05537 0.05945 0.07070 0.07338 Alpha virt. eigenvalues -- 0.08214 0.08297 0.08538 0.10794 0.10891 Alpha virt. eigenvalues -- 0.11544 0.12161 0.12465 0.12955 0.13654 Alpha virt. eigenvalues -- 0.14137 0.14431 0.14686 0.15820 0.16054 Alpha virt. eigenvalues -- 0.16481 0.17214 0.18184 0.18223 0.18453 Alpha virt. eigenvalues -- 0.19398 0.20486 0.20493 0.20866 0.21185 Alpha virt. eigenvalues -- 0.21319 0.21863 0.22293 0.22432 0.22540 Alpha virt. eigenvalues -- 0.23239 0.23938 0.24758 0.25110 0.26180 Alpha virt. eigenvalues -- 0.26835 0.27455 0.27809 0.28322 0.28979 Alpha virt. eigenvalues -- 0.29643 0.29946 0.30632 0.31320 0.32433 Alpha virt. eigenvalues -- 0.32609 0.33987 0.34292 0.35798 0.37482 Alpha virt. eigenvalues -- 0.37858 0.38138 0.40549 0.40927 0.42479 Alpha virt. eigenvalues -- 0.44712 0.45538 0.46163 0.47014 0.47709 Alpha virt. eigenvalues -- 0.50199 0.50405 0.51009 0.52000 0.52948 Alpha virt. eigenvalues -- 0.53228 0.53944 0.54240 0.54608 0.54994 Alpha virt. eigenvalues -- 0.56767 0.57768 0.58042 0.59513 0.60406 Alpha virt. eigenvalues -- 0.61438 0.62135 0.62334 0.63581 0.63608 Alpha virt. eigenvalues -- 0.65961 0.66295 0.66344 0.67384 0.67881 Alpha virt. eigenvalues -- 0.68327 0.68762 0.69472 0.71004 0.71330 Alpha virt. eigenvalues -- 0.74037 0.74585 0.76031 0.76693 0.78247 Alpha virt. eigenvalues -- 0.78609 0.81005 0.81022 0.81934 0.83902 Alpha virt. eigenvalues -- 0.84702 0.85308 0.85873 0.87138 0.88383 Alpha virt. eigenvalues -- 0.88929 0.89933 0.91482 0.94065 0.95847 Alpha virt. eigenvalues -- 0.95988 0.98500 1.01091 1.01726 1.02144 Alpha virt. eigenvalues -- 1.02167 1.03872 1.06749 1.07848 1.08206 Alpha virt. eigenvalues -- 1.10604 1.11081 1.13254 1.13642 1.14544 Alpha virt. eigenvalues -- 1.16099 1.17962 1.18480 1.20688 1.22342 Alpha virt. eigenvalues -- 1.22886 1.24195 1.24297 1.25397 1.27531 Alpha virt. eigenvalues -- 1.28267 1.28521 1.29938 1.31340 1.34243 Alpha virt. eigenvalues -- 1.34263 1.34753 1.37781 1.39607 1.40890 Alpha virt. eigenvalues -- 1.42848 1.45446 1.46343 1.48594 1.51303 Alpha virt. eigenvalues -- 1.51516 1.52500 1.54232 1.55652 1.57569 Alpha virt. eigenvalues -- 1.60637 1.61607 1.63219 1.64667 1.66177 Alpha virt. eigenvalues -- 1.68721 1.70987 1.72428 1.76584 1.77420 Alpha virt. eigenvalues -- 1.78572 1.78973 1.79505 1.80382 1.84686 Alpha virt. eigenvalues -- 1.87242 1.90524 1.94546 1.94670 1.95060 Alpha virt. eigenvalues -- 2.00030 2.00501 2.01344 2.03058 2.13634 Alpha virt. eigenvalues -- 2.13967 2.17181 2.17945 2.19917 2.20455 Alpha virt. eigenvalues -- 2.26303 2.28627 2.30214 2.32012 2.34775 Alpha virt. eigenvalues -- 2.34858 2.36350 2.37838 2.41538 2.42845 Alpha virt. eigenvalues -- 2.43587 2.47962 2.51174 2.53415 2.60227 Alpha virt. eigenvalues -- 2.62225 2.63781 2.64416 2.65226 2.67840 Alpha virt. eigenvalues -- 2.71193 2.72356 2.74402 2.74607 2.76466 Alpha virt. eigenvalues -- 2.77942 2.80135 2.81400 2.85602 2.86476 Alpha virt. eigenvalues -- 2.87911 2.89635 2.91345 2.92669 2.97036 Alpha virt. eigenvalues -- 2.99316 3.04491 3.06709 3.09722 3.11167 Alpha virt. eigenvalues -- 3.12454 3.12722 3.17057 3.18295 3.20953 Alpha virt. eigenvalues -- 3.23178 3.23941 3.29547 3.30713 3.31102 Alpha virt. eigenvalues -- 3.32395 3.33945 3.36191 3.36449 3.36919 Alpha virt. eigenvalues -- 3.38304 3.40042 3.41393 3.43636 3.44966 Alpha virt. eigenvalues -- 3.46302 3.46863 3.48174 3.48836 3.51087 Alpha virt. eigenvalues -- 3.54504 3.55669 3.59311 3.59330 3.61645 Alpha virt. eigenvalues -- 3.61651 3.63300 3.63511 3.65365 3.68830 Alpha virt. eigenvalues -- 3.71776 3.72011 3.73168 3.78220 3.79186 Alpha virt. eigenvalues -- 3.81945 3.83183 3.84751 3.89465 3.94381 Alpha virt. eigenvalues -- 3.95611 3.97398 4.01888 4.05865 4.08909 Alpha virt. eigenvalues -- 4.09692 4.14812 4.16534 4.19438 4.21294 Alpha virt. eigenvalues -- 4.32665 4.35225 4.48924 4.55327 4.67996 Alpha virt. eigenvalues -- 4.82451 4.87825 4.93989 5.02912 5.04904 Alpha virt. eigenvalues -- 5.21430 5.28202 5.42842 5.54821 5.72866 Alpha virt. eigenvalues -- 6.02098 6.11429 6.73730 6.79639 6.84717 Alpha virt. eigenvalues -- 6.93582 6.97786 6.98834 7.02552 7.06868 Alpha virt. eigenvalues -- 7.10870 7.13530 7.20928 7.27662 7.34838 Alpha virt. eigenvalues -- 7.46042 7.56677 23.68736 23.94324 23.95493 Alpha virt. eigenvalues -- 24.02240 24.04019 24.09925 24.13904 24.18132 Alpha virt. eigenvalues -- 24.22688 49.90585 49.99634 50.06404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.634523 -0.223388 -0.232459 0.181917 -0.165658 0.014494 2 C -0.223388 5.802235 0.154041 0.657067 -0.806913 -0.398769 3 C -0.232459 0.154041 6.790987 -1.009231 0.276326 0.071138 4 C 0.181917 0.657067 -1.009231 11.864278 -0.452271 -3.645787 5 C -0.165658 -0.806913 0.276326 -0.452271 8.187076 -0.355905 6 C 0.014494 -0.398769 0.071138 -3.645787 -0.355905 8.356730 7 C -0.038172 0.659424 -0.212844 -0.845692 -0.808269 1.392032 8 H -0.002020 -0.078940 0.025053 -0.016452 0.018554 0.001593 9 H 0.006333 0.020965 -0.013296 0.029779 -0.080149 0.405939 10 O 0.004991 -0.009794 -0.033587 -0.607201 0.343601 0.140359 11 C -0.021048 -0.136672 0.205883 -0.702903 -0.392774 0.401320 12 C 0.000890 -0.006194 0.016311 0.201328 0.124014 -0.283153 13 O 0.000013 -0.001913 -0.001090 -0.096764 -0.032163 0.071161 14 H 0.000012 0.000301 -0.000084 0.011748 0.017383 -0.012218 15 O -0.000011 0.000172 -0.000279 0.002031 0.016317 0.007958 16 H -0.000313 -0.001872 0.000688 -0.029903 -0.076996 0.062628 17 H -0.000313 -0.001872 0.000688 -0.029903 -0.076996 0.062628 18 H 0.003655 0.025765 -0.104020 0.451536 -0.058113 0.028604 19 H 0.004055 -0.034268 0.370731 -0.030315 -0.006943 0.000062 20 H 0.455437 -0.110613 0.021187 0.003042 0.000537 0.001360 21 H 0.398759 -0.004708 -0.044370 -0.003903 -0.001349 0.003107 22 H 0.398759 -0.004708 -0.044370 -0.003903 -0.001349 0.003107 7 8 9 10 11 12 1 C -0.038172 -0.002020 0.006333 0.004991 -0.021048 0.000890 2 C 0.659424 -0.078940 0.020965 -0.009794 -0.136672 -0.006194 3 C -0.212844 0.025053 -0.013296 -0.033587 0.205883 0.016311 4 C -0.845692 -0.016452 0.029779 -0.607201 -0.702903 0.201328 5 C -0.808269 0.018554 -0.080149 0.343601 -0.392774 0.124014 6 C 1.392032 0.001593 0.405939 0.140359 0.401320 -0.283153 7 C 5.696481 0.380078 -0.020535 0.018761 0.072069 -0.021416 8 H 0.380078 0.595646 -0.006585 -0.000377 0.000842 -0.000243 9 H -0.020535 -0.006585 0.587033 -0.008872 -0.009823 0.002341 10 O 0.018761 -0.000377 -0.008872 8.472079 0.233622 -0.123857 11 C 0.072069 0.000842 -0.009823 0.233622 5.377938 0.074484 12 C -0.021416 -0.000243 0.002341 -0.123857 0.074484 5.116762 13 O 0.003128 0.000001 0.000120 0.040173 0.066247 0.249782 14 H -0.000626 -0.000000 0.000009 -0.004111 -0.044103 0.031615 15 O -0.001489 0.000001 0.000118 0.003195 0.076151 0.251741 16 H 0.012331 0.000055 -0.001164 -0.033222 0.440977 -0.034264 17 H 0.012331 0.000055 -0.001164 -0.033222 0.440977 -0.034264 18 H 0.001571 0.000103 -0.000397 0.003465 -0.002472 -0.003393 19 H 0.026691 -0.000485 0.000115 -0.000548 -0.000000 0.000142 20 H -0.003152 0.005417 -0.000070 -0.000006 -0.000270 -0.000014 21 H 0.011969 0.000082 0.000018 -0.000004 0.000004 0.000004 22 H 0.011969 0.000082 0.000018 -0.000004 0.000004 0.000004 13 14 15 16 17 18 1 C 0.000013 0.000012 -0.000011 -0.000313 -0.000313 0.003655 2 C -0.001913 0.000301 0.000172 -0.001872 -0.001872 0.025765 3 C -0.001090 -0.000084 -0.000279 0.000688 0.000688 -0.104020 4 C -0.096764 0.011748 0.002031 -0.029903 -0.029903 0.451536 5 C -0.032163 0.017383 0.016317 -0.076996 -0.076996 -0.058113 6 C 0.071161 -0.012218 0.007958 0.062628 0.062628 0.028604 7 C 0.003128 -0.000626 -0.001489 0.012331 0.012331 0.001571 8 H 0.000001 -0.000000 0.000001 0.000055 0.000055 0.000103 9 H 0.000120 0.000009 0.000118 -0.001164 -0.001164 -0.000397 10 O 0.040173 -0.004111 0.003195 -0.033222 -0.033222 0.003465 11 C 0.066247 -0.044103 0.076151 0.440977 0.440977 -0.002472 12 C 0.249782 0.031615 0.251741 -0.034264 -0.034264 -0.003393 13 O 7.950304 0.213298 -0.075398 0.001194 0.001194 0.000075 14 H 0.213298 0.465464 0.019426 -0.000212 -0.000212 0.000005 15 O -0.075398 0.019426 8.155522 0.003131 0.003131 -0.000001 16 H 0.001194 -0.000212 0.003131 0.555832 -0.049756 0.000124 17 H 0.001194 -0.000212 0.003131 -0.049756 0.555832 0.000124 18 H 0.000075 0.000005 -0.000001 0.000124 0.000124 0.566005 19 H 0.000003 0.000000 0.000000 -0.000001 -0.000001 -0.006928 20 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000020 21 H 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000011 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000011 19 20 21 22 1 C 0.004055 0.455437 0.398759 0.398759 2 C -0.034268 -0.110613 -0.004708 -0.004708 3 C 0.370731 0.021187 -0.044370 -0.044370 4 C -0.030315 0.003042 -0.003903 -0.003903 5 C -0.006943 0.000537 -0.001349 -0.001349 6 C 0.000062 0.001360 0.003107 0.003107 7 C 0.026691 -0.003152 0.011969 0.011969 8 H -0.000485 0.005417 0.000082 0.000082 9 H 0.000115 -0.000070 0.000018 0.000018 10 O -0.000548 -0.000006 -0.000004 -0.000004 11 C -0.000000 -0.000270 0.000004 0.000004 12 C 0.000142 -0.000014 0.000004 0.000004 13 O 0.000003 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 15 O 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000001 0.000000 0.000001 -0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 18 H -0.006928 0.000020 -0.000011 -0.000011 19 H 0.592570 -0.000100 0.001574 0.001574 20 H -0.000100 0.563482 -0.025524 -0.025524 21 H 0.001574 -0.025524 0.571489 -0.040403 22 H 0.001574 -0.025524 -0.040403 0.571489 Mulliken charges: 1 1 C -0.420455 2 C 0.500654 3 C -0.237402 4 C 0.071502 5 C 0.332041 6 C -0.328389 7 C -0.346640 8 H 0.077539 9 H 0.089268 10 O -0.405443 11 C -0.080453 12 C 0.437382 13 O -0.389365 14 H 0.302304 15 O -0.461715 16 H 0.150743 17 H 0.150743 18 H 0.094293 19 H 0.082072 20 H 0.114793 21 H 0.133264 22 H 0.133264 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039134 2 C 0.500654 3 C -0.155330 4 C 0.165795 5 C 0.332041 6 C -0.239120 7 C -0.269101 10 O -0.405443 11 C 0.221033 12 C 0.437382 13 O -0.087061 15 O -0.461715 APT charges: 1 1 C 0.092599 2 C -0.017476 3 C 0.017066 4 C -0.143448 5 C 0.630756 6 C -0.166083 7 C 0.007172 8 H 0.024068 9 H 0.050063 10 O -0.936273 11 C 0.456230 12 C 1.219274 13 O -0.691527 14 H 0.293814 15 O -0.819349 16 H -0.013963 17 H -0.013963 18 H 0.055197 19 H 0.025801 20 H -0.012432 21 H -0.028763 22 H -0.028763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022642 2 C -0.017476 3 C 0.042867 4 C -0.088251 5 C 0.630756 6 C -0.116021 7 C 0.031240 10 O -0.936273 11 C 0.428304 12 C 1.219274 13 O -0.397713 15 O -0.819349 Electronic spatial extent (au): = 3075.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4800 Y= 1.3107 Z= 0.0000 Tot= 1.3958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2559 YY= -75.4730 ZZ= -72.6872 XY= -2.1851 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5495 YY= -5.6677 ZZ= -2.8818 XY= -2.1851 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.1425 YYY= 61.6828 ZZZ= -0.0000 XYY= 2.1334 XXY= -29.7526 XXZ= 0.0000 XZZ= 11.8671 YZZ= -16.4665 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1226.3417 YYYY= -2803.8033 ZZZZ= -91.9367 XXXY= 557.9746 XXXZ= -0.0000 YYYX= 755.7332 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -564.3446 XXZZ= -268.3797 YYZZ= -430.9916 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 238.0434 N-N= 6.543960101079D+02 E-N=-2.651654480236D+03 KE= 5.726035413361D+02 Symmetry A' KE= 5.489892450796D+02 Symmetry A" KE= 2.361429625648D+01 Exact polarizability: 132.452 -22.377 153.327 -0.000 0.000 72.425 Approx polarizability: 200.923 -6.082 216.363 -0.000 -0.000 113.345 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3163 0.0003 0.0004 0.0010 1.3408 4.0335 Low frequencies --- 22.2428 36.4169 41.9531 Diagonal vibrational polarizability: 15.6773785 13.8009594 176.2313179 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 -- 22.2382 36.4106 41.9458 Red. masses -- 6.6206 3.1312 1.2414 Frc consts -- 0.0019 0.0024 0.0013 IR Inten -- 2.7762 0.1002 0.0684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.08 -0.00 -0.00 -0.20 0.00 0.00 0.02 2 6 0.00 0.00 0.03 -0.00 -0.00 -0.05 0.00 0.00 0.03 3 6 0.00 0.00 -0.15 -0.00 0.00 -0.03 0.00 -0.00 0.05 4 6 -0.00 -0.00 -0.20 -0.00 0.00 0.06 -0.00 -0.00 0.02 5 6 -0.00 -0.00 -0.07 0.00 0.00 0.13 -0.00 -0.00 -0.04 6 6 -0.00 0.00 0.10 0.00 0.00 0.13 -0.00 -0.00 -0.06 7 6 -0.00 0.00 0.15 0.00 -0.00 0.04 -0.00 0.00 -0.02 8 1 -0.00 0.00 0.29 0.00 -0.00 0.04 -0.00 0.00 -0.02 9 1 -0.00 0.00 0.20 0.00 0.00 0.20 -0.00 -0.00 -0.09 10 8 -0.00 0.00 -0.12 0.00 0.00 0.20 -0.00 -0.00 -0.06 11 6 0.00 0.00 -0.01 0.00 0.00 0.08 -0.00 -0.00 -0.04 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.00 -0.00 0.01 13 8 0.00 -0.00 0.43 0.00 -0.00 -0.06 -0.00 0.00 0.01 14 1 0.00 -0.00 0.42 -0.00 -0.00 -0.16 0.00 0.00 0.05 15 8 0.00 -0.00 -0.30 -0.00 -0.00 -0.18 0.00 -0.00 0.06 16 1 0.05 0.07 0.05 0.04 -0.09 0.08 -0.02 0.02 -0.05 17 1 -0.05 -0.07 0.05 -0.04 0.09 0.08 0.02 -0.02 -0.05 18 1 -0.00 -0.00 -0.33 -0.00 0.00 0.07 -0.00 -0.00 0.04 19 1 0.00 0.00 -0.25 -0.00 0.00 -0.08 0.00 -0.00 0.10 20 1 -0.00 -0.00 0.25 -0.00 -0.00 0.18 0.00 0.00 0.58 21 1 0.12 0.07 0.01 0.22 0.31 -0.45 0.36 0.33 -0.27 22 1 -0.12 -0.07 0.01 -0.22 -0.31 -0.45 -0.36 -0.33 -0.27 4 5 6 A' A" A" Frequencies -- 99.1150 111.3214 150.0119 Red. masses -- 5.7217 2.3890 4.1239 Frc consts -- 0.0331 0.0174 0.0547 IR Inten -- 0.1331 4.1140 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.15 -0.00 0.00 0.00 0.04 -0.00 -0.00 0.26 2 6 0.05 0.05 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.07 3 6 0.07 -0.06 -0.00 0.00 -0.00 0.04 -0.00 0.00 -0.17 4 6 -0.02 -0.14 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.14 5 6 -0.13 -0.10 0.00 -0.00 -0.00 -0.05 0.00 0.00 -0.01 6 6 -0.15 -0.00 0.00 -0.00 0.00 -0.10 0.00 0.00 -0.13 7 6 -0.06 0.08 0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.15 8 1 -0.08 0.17 0.00 -0.00 0.00 -0.13 -0.00 -0.00 -0.15 9 1 -0.22 0.02 0.00 -0.00 0.00 -0.14 0.00 0.00 -0.11 10 8 -0.17 -0.13 0.00 -0.00 -0.00 -0.07 0.00 0.00 0.30 11 6 -0.09 -0.15 -0.00 -0.00 -0.00 0.29 0.00 0.00 0.03 12 6 0.06 0.02 -0.00 0.00 0.00 0.03 0.00 -0.00 0.01 13 8 -0.05 0.23 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.01 14 1 0.07 0.35 -0.00 0.00 0.00 -0.18 -0.00 -0.00 -0.05 15 8 0.28 -0.00 -0.00 0.00 -0.00 -0.09 -0.00 -0.00 -0.02 16 1 -0.06 -0.21 0.00 0.28 0.17 0.53 -0.11 -0.15 -0.09 17 1 -0.06 -0.21 -0.00 -0.28 -0.17 0.53 0.11 0.15 -0.09 18 1 -0.00 -0.24 -0.00 -0.00 -0.00 0.06 -0.00 0.00 -0.14 19 1 0.16 -0.09 -0.00 0.00 -0.00 0.11 -0.00 0.00 -0.19 20 1 0.13 0.26 0.00 0.00 0.00 0.07 -0.00 -0.00 0.53 21 1 0.24 0.14 -0.00 0.03 -0.00 0.03 0.25 -0.08 0.28 22 1 0.24 0.14 0.00 -0.03 0.00 0.03 -0.25 0.08 0.28 7 8 9 A' A' A" Frequencies -- 220.5114 300.3817 331.6376 Red. masses -- 6.2649 4.1900 4.2465 Frc consts -- 0.1795 0.2227 0.2752 IR Inten -- 0.2759 1.1274 3.4713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.21 -0.00 0.25 0.07 0.00 0.00 -0.00 -0.11 2 6 -0.11 0.11 0.00 -0.03 -0.15 -0.00 -0.00 -0.00 0.29 3 6 -0.09 0.04 0.00 -0.05 -0.13 -0.00 0.00 -0.00 0.14 4 6 -0.13 0.00 0.00 -0.04 -0.08 0.00 0.00 -0.00 -0.22 5 6 -0.13 -0.00 -0.00 -0.05 -0.05 0.00 0.00 -0.00 -0.19 6 6 -0.15 0.06 -0.00 -0.04 -0.13 -0.00 0.00 -0.00 -0.18 7 6 -0.13 0.11 0.00 -0.08 -0.14 -0.00 -0.00 -0.00 0.12 8 1 -0.14 0.13 -0.00 -0.08 -0.14 0.00 -0.00 -0.00 0.12 9 1 -0.19 0.07 -0.00 -0.00 -0.15 -0.00 -0.00 -0.00 -0.26 10 8 -0.04 0.04 -0.00 0.04 0.08 -0.00 0.00 0.00 0.17 11 6 0.17 -0.03 0.00 0.05 0.12 0.00 -0.00 0.00 0.04 12 6 0.18 -0.09 0.00 -0.01 0.13 0.00 -0.00 0.00 0.02 13 8 0.29 -0.28 -0.00 0.05 0.03 0.00 -0.00 0.00 -0.01 14 1 0.16 -0.41 -0.00 -0.01 -0.03 -0.00 -0.00 0.00 -0.06 15 8 0.04 -0.08 0.00 -0.16 0.15 -0.00 -0.00 0.00 -0.01 16 1 0.19 -0.10 -0.00 0.05 0.12 -0.00 -0.08 -0.07 -0.03 17 1 0.19 -0.10 0.00 0.05 0.12 0.00 0.08 0.07 -0.03 18 1 -0.13 -0.01 0.00 -0.04 -0.10 0.00 0.00 -0.00 -0.35 19 1 -0.04 0.02 0.00 -0.10 -0.11 -0.00 -0.00 -0.00 0.17 20 1 -0.05 0.33 -0.00 0.13 0.40 0.00 0.00 -0.00 -0.36 21 1 0.08 0.20 -0.00 0.47 0.03 -0.00 -0.27 0.20 -0.22 22 1 0.08 0.20 0.00 0.47 0.03 0.00 0.27 -0.20 -0.22 10 11 12 A' A" A' Frequencies -- 375.8141 424.4672 507.1267 Red. masses -- 3.9090 2.9798 5.4152 Frc consts -- 0.3253 0.3163 0.8205 IR Inten -- 2.5828 0.1467 2.3417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.17 -0.00 0.00 -0.00 0.00 -0.13 0.11 0.00 2 6 0.16 0.05 0.00 -0.00 -0.00 -0.02 -0.00 0.13 -0.00 3 6 0.18 -0.00 -0.00 -0.00 0.00 0.21 0.04 -0.06 0.00 4 6 0.03 -0.12 0.00 0.00 0.00 -0.20 -0.12 -0.20 0.00 5 6 -0.12 -0.06 0.00 0.00 0.00 0.00 -0.02 -0.19 -0.00 6 6 -0.12 -0.02 0.00 0.00 -0.00 0.22 -0.08 -0.09 0.00 7 6 0.04 0.09 -0.00 -0.00 -0.00 -0.21 0.04 0.10 -0.00 8 1 0.01 0.26 -0.00 0.00 -0.00 -0.45 0.03 0.14 -0.00 9 1 -0.21 0.01 -0.00 0.00 -0.00 0.48 -0.30 -0.01 0.00 10 8 -0.10 0.01 0.00 -0.00 0.00 -0.00 0.29 0.08 -0.00 11 6 0.01 0.03 -0.00 -0.00 0.00 -0.01 0.19 0.10 -0.00 12 6 0.04 0.12 -0.00 -0.00 0.00 -0.01 -0.03 -0.09 0.00 13 8 0.14 -0.02 -0.00 0.00 -0.00 0.00 -0.14 0.10 -0.00 14 1 0.03 -0.13 0.00 -0.00 -0.00 0.04 0.07 0.31 -0.00 15 8 -0.12 0.15 0.00 -0.00 0.00 0.01 -0.05 -0.09 0.00 16 1 0.04 -0.04 -0.00 0.03 -0.01 0.00 0.13 0.23 -0.01 17 1 0.04 -0.04 0.00 -0.03 0.01 0.00 0.13 0.23 0.01 18 1 0.06 -0.32 -0.00 -0.00 -0.00 -0.40 -0.11 -0.27 0.00 19 1 0.28 -0.04 -0.00 -0.00 0.00 0.47 0.26 -0.13 0.00 20 1 0.05 -0.50 -0.00 -0.00 0.00 0.03 -0.08 -0.02 -0.00 21 1 -0.28 -0.14 0.00 0.03 -0.03 0.02 -0.21 0.13 0.00 22 1 -0.28 -0.14 -0.00 -0.03 0.03 0.02 -0.21 0.13 -0.00 13 14 15 A" A' A" Frequencies -- 518.3086 527.3431 534.6377 Red. masses -- 2.3375 6.7457 1.5387 Frc consts -- 0.3700 1.1053 0.2591 IR Inten -- 11.8137 2.4786 33.4723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.18 -0.22 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.20 0.14 -0.10 -0.00 -0.00 0.00 -0.01 3 6 -0.00 0.00 -0.08 0.08 0.11 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.02 -0.04 0.08 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.25 -0.19 0.12 -0.00 0.00 -0.00 -0.03 6 6 -0.00 -0.00 -0.01 -0.17 -0.05 -0.00 0.00 0.00 -0.02 7 6 -0.00 0.00 -0.10 -0.07 -0.01 0.00 -0.00 0.00 0.01 8 1 -0.00 0.00 -0.48 -0.12 0.20 0.00 -0.00 -0.00 0.07 9 1 -0.00 -0.00 -0.38 -0.12 -0.06 0.00 0.00 0.00 0.05 10 8 0.00 0.00 -0.05 -0.02 0.27 0.00 0.00 -0.00 0.04 11 6 0.00 0.00 -0.01 0.03 0.20 -0.00 0.00 -0.00 -0.01 12 6 -0.00 -0.00 -0.04 -0.06 -0.12 -0.00 0.00 0.00 -0.20 13 8 -0.00 0.00 -0.00 -0.13 -0.09 -0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.14 -0.10 -0.07 0.00 0.00 0.00 0.81 15 8 0.00 -0.00 0.01 0.22 -0.17 0.00 -0.00 0.00 0.06 16 1 0.07 0.03 0.04 -0.02 0.29 -0.01 0.32 -0.07 0.19 17 1 -0.07 -0.03 0.04 -0.02 0.29 0.01 -0.32 0.07 0.19 18 1 -0.00 0.00 -0.42 -0.00 -0.13 0.00 -0.00 0.00 0.06 19 1 -0.00 -0.00 -0.47 -0.02 0.14 0.00 0.00 -0.00 0.04 20 1 0.00 -0.00 -0.06 0.20 -0.26 -0.00 -0.00 0.00 -0.00 21 1 -0.10 0.13 -0.07 0.15 -0.22 -0.00 0.00 -0.01 0.00 22 1 0.10 -0.13 -0.07 0.15 -0.22 0.00 -0.00 0.01 0.00 16 17 18 A' A' A" Frequencies -- 621.5076 656.7639 685.9603 Red. masses -- 3.8471 6.8464 1.6744 Frc consts -- 0.8756 1.7399 0.4642 IR Inten -- 66.5135 0.3130 91.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.09 -0.00 0.04 0.04 -0.00 0.00 -0.00 -0.00 2 6 -0.03 0.04 0.00 0.07 0.07 -0.00 0.00 0.00 -0.01 3 6 0.01 -0.09 -0.00 -0.05 0.35 -0.00 -0.00 0.00 0.01 4 6 0.00 -0.10 -0.00 -0.33 0.10 -0.00 -0.00 0.00 -0.00 5 6 0.04 -0.06 0.00 -0.07 -0.08 0.00 -0.00 -0.00 0.01 6 6 0.03 -0.04 -0.00 0.06 -0.33 -0.00 0.00 -0.00 0.01 7 6 0.05 -0.00 0.00 0.36 -0.08 0.00 0.00 -0.00 0.01 8 1 0.06 -0.06 -0.00 0.34 -0.00 0.00 0.00 0.00 -0.02 9 1 -0.04 -0.01 -0.00 -0.06 -0.28 -0.00 -0.00 -0.00 -0.07 10 8 0.06 0.00 0.00 -0.05 -0.04 0.00 0.00 -0.00 -0.02 11 6 -0.19 0.11 -0.00 -0.05 -0.06 -0.00 -0.00 -0.00 0.05 12 6 -0.13 0.14 -0.00 0.00 0.02 -0.00 -0.00 0.00 0.18 13 8 -0.00 -0.17 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.11 14 1 -0.42 -0.58 0.00 -0.02 -0.05 -0.00 -0.00 -0.00 0.89 15 8 0.22 0.11 0.00 -0.00 0.03 0.00 0.00 0.00 -0.08 16 1 -0.22 0.21 0.01 -0.03 -0.09 0.00 -0.25 0.06 -0.11 17 1 -0.22 0.21 -0.01 -0.03 -0.09 -0.00 0.25 -0.06 -0.11 18 1 -0.00 -0.09 -0.00 -0.31 0.01 0.00 -0.00 -0.00 -0.02 19 1 0.10 -0.12 -0.00 0.04 0.32 0.00 -0.00 0.00 0.01 20 1 -0.07 0.07 0.00 0.01 0.13 -0.00 0.00 0.00 0.01 21 1 -0.09 0.09 0.00 0.11 0.03 -0.00 0.01 -0.01 0.01 22 1 -0.09 0.09 -0.00 0.11 0.03 0.00 -0.01 0.01 0.01 19 20 21 A" A' A" Frequencies -- 719.9893 767.4227 812.4242 Red. masses -- 2.9308 4.8790 1.3607 Frc consts -- 0.8951 1.6930 0.5291 IR Inten -- 2.0868 22.6665 22.4187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.19 -0.23 -0.00 0.00 -0.00 0.01 2 6 -0.00 -0.00 -0.21 0.00 0.02 -0.00 0.00 0.00 0.02 3 6 -0.00 -0.00 0.16 -0.14 0.06 0.00 -0.00 0.00 0.02 4 6 0.00 -0.00 -0.12 -0.20 0.02 0.00 -0.00 -0.00 0.02 5 6 0.00 0.00 0.22 0.07 -0.08 -0.00 0.00 -0.00 0.08 6 6 -0.00 0.00 -0.12 -0.05 0.19 0.00 -0.00 -0.00 -0.13 7 6 -0.00 -0.00 0.16 -0.07 0.16 0.00 -0.00 0.00 -0.08 8 1 -0.00 -0.00 0.25 -0.08 0.23 -0.00 -0.00 0.00 0.56 9 1 0.00 0.00 -0.55 -0.25 0.26 -0.00 -0.00 0.00 0.76 10 8 -0.00 0.00 -0.01 0.22 -0.14 -0.00 0.00 -0.00 -0.02 11 6 0.00 -0.00 -0.00 -0.03 -0.10 -0.00 -0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.02 -0.04 0.07 -0.00 -0.00 -0.00 0.02 13 8 0.00 0.00 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.01 14 1 0.00 0.00 -0.05 -0.15 -0.16 -0.00 0.00 0.00 0.02 15 8 -0.00 -0.00 0.01 0.01 0.08 0.00 -0.00 -0.00 -0.01 16 1 0.02 0.02 0.02 -0.04 -0.04 0.01 0.01 -0.00 -0.00 17 1 -0.02 -0.02 0.02 -0.04 -0.04 -0.01 -0.01 0.00 -0.00 18 1 0.00 -0.00 -0.52 -0.25 0.23 -0.00 -0.00 -0.00 -0.23 19 1 -0.00 0.00 0.23 -0.14 0.06 -0.00 -0.00 0.00 -0.10 20 1 0.00 -0.00 0.09 0.20 -0.24 0.00 -0.00 0.00 -0.05 21 1 0.16 -0.18 0.08 0.20 -0.23 -0.00 -0.05 0.06 -0.03 22 1 -0.16 0.18 0.08 0.20 -0.23 0.00 0.05 -0.06 -0.03 22 23 24 A" A' A' Frequencies -- 835.7923 853.5847 884.8435 Red. masses -- 1.4802 5.4997 4.4288 Frc consts -- 0.6092 2.3609 2.0430 IR Inten -- 35.0524 15.4730 14.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.07 -0.08 -0.00 0.02 -0.02 -0.00 2 6 -0.00 0.00 0.04 -0.04 0.05 -0.00 -0.02 0.02 0.00 3 6 -0.00 -0.00 -0.09 -0.14 -0.23 0.00 -0.05 -0.08 0.00 4 6 -0.00 -0.00 -0.13 -0.18 -0.14 0.00 -0.04 -0.03 -0.00 5 6 0.00 -0.00 0.12 0.02 -0.02 -0.00 -0.02 0.01 0.00 6 6 -0.00 0.00 -0.02 0.17 0.17 0.00 0.08 0.08 -0.00 7 6 -0.00 0.00 -0.01 0.25 0.10 -0.00 0.11 0.03 -0.00 8 1 -0.00 0.00 0.11 0.31 -0.11 0.00 0.14 -0.08 0.00 9 1 -0.00 0.00 -0.01 0.02 0.24 -0.00 0.13 0.06 0.00 10 8 0.00 -0.00 -0.02 -0.17 0.12 0.00 -0.15 0.03 -0.00 11 6 -0.00 -0.00 -0.00 -0.12 0.15 -0.00 0.33 -0.05 0.00 12 6 -0.00 0.00 0.00 0.04 -0.09 0.00 -0.01 0.09 -0.00 13 8 0.00 0.00 -0.00 0.11 0.05 0.00 -0.25 -0.11 -0.00 14 1 -0.00 -0.00 0.00 0.28 0.22 -0.00 -0.34 -0.20 0.00 15 8 -0.00 0.00 -0.00 -0.02 -0.11 0.00 0.05 0.11 0.00 16 1 0.00 0.01 -0.00 -0.14 0.21 -0.00 0.40 -0.30 -0.02 17 1 -0.00 -0.01 -0.00 -0.14 0.21 0.00 0.40 -0.30 0.02 18 1 -0.00 0.00 0.68 -0.22 0.02 0.00 -0.06 0.03 -0.00 19 1 -0.00 -0.00 0.66 0.06 -0.31 -0.00 0.00 -0.10 -0.00 20 1 0.00 -0.00 -0.07 0.08 -0.10 0.00 0.02 -0.02 -0.00 21 1 -0.09 0.10 -0.04 0.09 -0.08 0.00 0.04 -0.03 -0.00 22 1 0.09 -0.10 -0.04 0.09 -0.08 -0.00 0.04 -0.03 0.00 25 26 27 A" A" A' Frequencies -- 933.9496 967.6642 1006.3236 Red. masses -- 1.3295 1.3371 1.4412 Frc consts -- 0.6833 0.7377 0.8599 IR Inten -- 0.1667 0.3089 5.0255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 -0.00 -0.00 0.01 -0.11 -0.09 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.00 3 6 0.00 -0.00 -0.02 0.00 -0.00 -0.12 0.07 0.06 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.11 0.01 -0.03 -0.00 5 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 6 6 -0.00 -0.00 0.10 -0.00 -0.00 -0.03 0.02 0.06 0.00 7 6 -0.00 0.00 -0.12 0.00 0.00 0.05 0.02 0.03 0.00 8 1 -0.00 0.00 0.74 0.00 0.00 -0.26 0.03 -0.00 0.00 9 1 -0.00 -0.00 -0.54 -0.00 0.00 0.13 -0.06 0.08 -0.00 10 8 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 0.00 12 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 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 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 17 1 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 18 1 0.00 0.00 -0.24 0.00 0.00 -0.61 0.05 -0.22 0.00 19 1 -0.00 0.00 0.17 0.00 -0.00 0.71 0.13 0.05 -0.00 20 1 0.00 -0.00 -0.08 -0.00 0.00 -0.02 -0.36 0.61 -0.00 21 1 -0.08 0.11 -0.04 -0.03 0.04 -0.02 0.42 -0.11 -0.06 22 1 0.08 -0.11 -0.04 0.03 -0.04 -0.02 0.42 -0.11 0.06 28 29 30 A' A" A" Frequencies -- 1033.8604 1035.1544 1065.7120 Red. masses -- 2.5701 2.0097 1.5088 Frc consts -- 1.6185 1.2688 1.0096 IR Inten -- 2.4831 0.1546 2.7252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.15 2 6 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.14 3 6 -0.10 -0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 4 6 0.17 0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 6 6 -0.13 -0.13 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 7 6 0.15 0.11 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 8 1 0.09 0.40 0.00 0.00 0.00 -0.01 0.00 0.00 -0.19 9 1 -0.50 -0.00 -0.00 -0.00 -0.00 0.06 0.00 -0.00 0.01 10 8 0.00 -0.01 0.00 0.00 -0.00 -0.06 0.00 0.00 0.00 11 6 0.01 0.00 -0.00 0.00 0.00 0.22 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.19 -0.00 0.00 -0.00 13 8 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.00 14 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 15 8 -0.00 0.00 -0.00 0.00 0.00 0.04 0.00 0.00 0.00 16 1 -0.00 0.02 -0.00 -0.59 -0.19 -0.25 -0.00 -0.00 -0.00 17 1 -0.00 0.02 0.00 0.59 0.19 -0.25 0.00 0.00 -0.00 18 1 0.11 0.46 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 -0.37 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.15 20 1 -0.09 0.15 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.32 21 1 0.14 -0.05 -0.02 0.01 -0.01 0.00 -0.33 0.51 -0.18 22 1 0.14 -0.05 0.02 -0.01 0.01 0.00 0.33 -0.51 -0.18 31 32 33 A' A' A' Frequencies -- 1099.3590 1140.7063 1189.1532 Red. masses -- 6.0242 1.3039 2.1664 Frc consts -- 4.2897 0.9996 1.8050 IR Inten -- 61.9570 17.2917 277.0448 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.00 -0.02 -0.03 0.00 0.00 -0.00 0.00 2 6 -0.02 0.02 -0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.00 3 6 -0.01 0.14 -0.00 0.05 -0.05 0.00 0.01 0.02 -0.00 4 6 0.04 0.02 -0.00 -0.06 0.04 -0.00 0.00 -0.00 0.00 5 6 0.11 -0.18 0.00 0.03 -0.00 0.00 0.05 -0.04 0.00 6 6 0.01 -0.01 0.00 0.03 -0.07 -0.00 -0.01 0.00 -0.00 7 6 -0.09 -0.01 -0.00 -0.07 0.04 0.00 -0.01 -0.02 -0.00 8 1 -0.08 -0.07 -0.00 -0.15 0.37 -0.00 0.01 -0.12 0.00 9 1 -0.13 0.04 0.00 0.36 -0.19 0.00 -0.23 0.08 0.00 10 8 -0.17 -0.31 0.00 -0.02 0.00 0.00 -0.00 0.03 -0.00 11 6 0.16 0.42 -0.00 -0.00 0.01 -0.00 -0.09 -0.00 0.00 12 6 -0.04 -0.02 0.00 0.01 -0.00 0.00 0.18 0.01 -0.00 13 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.12 -0.15 0.00 14 1 0.10 0.10 -0.00 0.02 0.02 -0.00 0.64 0.63 -0.00 15 8 0.02 -0.04 -0.00 0.00 0.00 -0.00 0.01 0.09 0.00 16 1 0.06 0.43 -0.04 0.00 -0.00 0.00 -0.07 0.08 0.03 17 1 0.06 0.43 0.04 0.00 -0.00 -0.00 -0.07 0.08 -0.03 18 1 0.01 0.27 0.00 -0.16 0.55 0.00 -0.01 0.09 0.00 19 1 -0.15 0.19 0.00 0.49 -0.21 -0.00 0.04 0.01 0.00 20 1 0.09 -0.13 -0.00 -0.07 0.09 -0.00 0.00 0.00 -0.00 21 1 -0.06 -0.00 0.02 0.08 -0.02 -0.02 -0.01 0.00 -0.00 22 1 -0.06 -0.00 -0.02 0.08 -0.02 0.02 -0.01 0.00 0.00 34 35 36 A' A' A' Frequencies -- 1204.3633 1227.8090 1264.6807 Red. masses -- 1.1816 3.5246 3.9404 Frc consts -- 1.0098 3.1306 3.7132 IR Inten -- 21.1551 3.3552 314.0169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.11 0.10 -0.00 -0.01 -0.02 0.00 2 6 0.01 0.00 -0.00 0.29 -0.25 0.00 0.02 0.08 -0.00 3 6 -0.05 -0.01 0.00 0.01 -0.05 -0.00 -0.06 -0.08 0.00 4 6 0.00 -0.03 0.00 -0.13 -0.01 -0.00 -0.02 0.01 -0.00 5 6 -0.01 0.03 -0.00 0.01 0.04 0.00 -0.16 0.30 0.00 6 6 0.05 -0.03 0.00 -0.05 0.14 -0.00 -0.13 0.03 -0.00 7 6 -0.01 0.06 -0.00 0.05 -0.08 0.00 0.10 -0.07 -0.00 8 1 -0.11 0.54 -0.00 -0.04 0.42 0.00 0.17 -0.36 -0.00 9 1 0.49 -0.19 -0.00 -0.17 0.19 0.00 0.25 -0.10 0.00 10 8 0.01 -0.03 -0.00 0.01 -0.05 0.00 0.11 -0.21 0.00 11 6 -0.02 0.03 0.00 0.01 0.03 -0.00 -0.00 0.12 -0.00 12 6 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 13 8 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 0.00 14 1 0.12 0.11 0.00 0.01 0.01 -0.00 0.24 0.22 0.00 15 8 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 16 1 0.00 -0.00 0.01 0.01 0.01 -0.01 0.05 -0.12 -0.01 17 1 0.00 -0.00 -0.01 0.01 0.01 0.01 0.05 -0.12 0.01 18 1 0.08 -0.45 -0.00 -0.21 0.36 -0.00 -0.00 -0.14 0.00 19 1 -0.39 0.11 -0.00 -0.37 0.06 0.00 0.51 -0.29 0.00 20 1 -0.01 0.01 -0.00 -0.19 0.30 -0.00 -0.01 -0.00 -0.00 21 1 0.01 -0.01 0.00 -0.14 0.15 -0.03 0.10 -0.02 -0.01 22 1 0.01 -0.01 -0.00 -0.14 0.15 0.03 0.10 -0.02 0.01 37 38 39 A" A' A' Frequencies -- 1267.0575 1326.4326 1344.9520 Red. masses -- 1.0791 5.9086 1.3741 Frc consts -- 1.0207 6.1250 1.4644 IR Inten -- 2.4222 28.9335 1.6839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 -0.07 0.00 0.03 0.03 0.00 2 6 -0.00 -0.00 0.00 0.16 0.23 0.00 -0.09 -0.10 0.00 3 6 0.00 0.00 -0.00 -0.23 0.09 -0.00 -0.01 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.03 -0.22 0.00 -0.02 0.07 0.00 5 6 0.00 -0.00 0.00 0.37 0.13 -0.00 0.04 0.05 -0.00 6 6 0.00 -0.00 -0.00 -0.16 -0.03 0.00 0.05 -0.01 0.00 7 6 -0.00 0.00 -0.00 -0.05 -0.21 -0.00 0.02 -0.02 -0.00 8 1 -0.00 0.00 -0.00 -0.18 0.32 -0.00 -0.09 0.49 0.00 9 1 -0.00 0.00 0.04 -0.29 -0.01 -0.00 -0.45 0.17 -0.00 10 8 -0.00 0.00 0.04 -0.08 0.08 -0.00 -0.01 -0.02 -0.00 11 6 -0.00 -0.00 -0.02 -0.02 0.01 0.00 0.02 0.00 0.00 12 6 0.00 -0.00 -0.06 0.04 0.00 -0.00 0.01 -0.00 -0.00 13 8 0.00 0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.02 -0.19 -0.16 -0.00 -0.03 -0.02 0.00 15 8 -0.00 -0.00 0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 16 1 -0.18 0.68 0.03 0.10 -0.16 0.02 -0.02 0.03 -0.02 17 1 0.18 -0.68 0.03 0.10 -0.16 -0.02 -0.02 0.03 0.02 18 1 0.00 0.00 0.00 0.03 -0.19 -0.00 0.07 -0.42 -0.00 19 1 -0.00 0.00 0.00 0.22 -0.06 0.00 0.48 -0.17 -0.00 20 1 0.00 -0.00 -0.00 -0.10 0.16 -0.00 0.05 -0.06 0.00 21 1 -0.00 0.00 -0.00 0.18 0.02 -0.09 -0.11 -0.02 0.05 22 1 0.00 -0.00 -0.00 0.18 0.02 0.09 -0.11 -0.02 -0.05 40 41 42 A' A' A' Frequencies -- 1376.6232 1409.8079 1418.5432 Red. masses -- 1.6378 2.1209 1.2459 Frc consts -- 1.8287 2.4836 1.4771 IR Inten -- 46.0802 38.0750 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.09 -0.11 -0.00 2 6 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.02 0.02 0.00 3 6 -0.01 -0.01 -0.00 0.04 -0.01 -0.00 0.00 -0.01 0.00 4 6 -0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 5 6 -0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 6 6 -0.02 0.01 -0.00 0.03 -0.02 -0.00 0.01 -0.01 -0.00 7 6 0.01 -0.01 0.00 -0.02 0.04 -0.00 -0.00 0.01 0.00 8 1 0.03 -0.05 -0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 9 1 0.14 -0.05 0.00 -0.11 0.03 0.00 0.00 -0.01 -0.00 10 8 -0.01 -0.04 -0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 11 6 0.01 -0.06 0.00 -0.14 0.16 0.00 -0.01 0.01 0.00 12 6 0.20 -0.00 -0.00 0.20 0.02 -0.00 0.01 0.00 -0.00 13 8 -0.06 0.03 0.00 -0.06 0.03 0.00 -0.00 0.00 0.00 14 1 -0.40 -0.34 -0.00 -0.36 -0.30 0.00 -0.01 -0.01 0.00 15 8 -0.03 -0.01 0.00 -0.03 -0.06 0.00 -0.00 -0.00 0.00 16 1 -0.20 0.53 0.01 0.28 -0.48 0.11 0.02 -0.02 0.01 17 1 -0.20 0.53 -0.01 0.28 -0.48 -0.11 0.02 -0.02 -0.01 18 1 0.00 -0.03 -0.00 -0.02 0.02 0.00 0.01 -0.03 0.00 19 1 0.02 -0.03 -0.00 -0.09 0.04 0.00 0.00 -0.01 -0.00 20 1 -0.00 0.00 -0.00 0.02 -0.04 0.00 -0.15 0.51 -0.00 21 1 0.02 0.00 -0.01 0.02 -0.04 0.03 -0.39 0.36 -0.25 22 1 0.02 0.00 0.01 0.02 -0.04 -0.03 -0.39 0.36 0.25 43 44 45 A' A' A" Frequencies -- 1446.6654 1483.0302 1486.5395 Red. masses -- 2.5168 1.0956 1.0429 Frc consts -- 3.1034 1.4197 1.3579 IR Inten -- 4.1847 36.5254 6.4141 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.05 2 6 -0.12 -0.07 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 3 6 -0.06 0.13 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.12 -0.12 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 5 6 -0.07 -0.09 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.10 0.13 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.12 -0.09 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 8 1 0.03 0.40 0.00 0.01 -0.04 0.00 -0.00 0.00 0.01 9 1 0.43 -0.05 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 10 8 0.02 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.04 0.00 0.00 -0.05 -0.04 -0.00 0.00 0.00 -0.00 12 6 0.01 0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 13 8 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.02 -0.02 0.00 0.04 0.03 -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 0.11 -0.01 0.09 0.49 0.26 0.42 -0.00 0.00 -0.00 17 1 0.11 -0.01 -0.09 0.49 0.26 -0.42 0.00 -0.00 -0.00 18 1 0.03 0.40 -0.00 0.01 -0.08 0.00 -0.00 0.00 -0.00 19 1 0.31 0.02 0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.01 20 1 0.02 0.11 0.00 0.01 -0.04 0.00 -0.00 0.00 0.71 21 1 -0.22 -0.16 0.17 0.04 0.04 -0.04 -0.49 -0.01 0.05 22 1 -0.22 -0.16 -0.17 0.04 0.04 0.04 0.49 0.01 0.05 46 47 48 A' A' A' Frequencies -- 1500.1535 1547.0703 1617.7298 Red. masses -- 1.1277 2.4524 5.8893 Frc consts -- 1.4953 3.4582 9.0809 IR Inten -- 9.4375 133.7824 14.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.00 -0.02 0.02 -0.00 0.02 0.02 0.00 2 6 0.03 0.02 0.00 0.11 -0.11 0.00 -0.24 -0.20 0.00 3 6 0.02 -0.02 -0.00 -0.14 -0.00 0.00 0.25 0.02 -0.00 4 6 -0.03 0.00 -0.00 0.02 0.15 -0.00 -0.13 -0.12 0.00 5 6 0.04 0.04 0.00 0.09 -0.15 -0.00 0.31 0.19 0.00 6 6 -0.00 -0.03 -0.00 -0.13 0.02 -0.00 -0.28 -0.04 0.00 7 6 -0.02 0.04 0.00 0.02 0.11 0.00 0.11 0.17 -0.00 8 1 0.02 -0.15 0.00 0.14 -0.38 0.00 0.20 -0.22 0.00 9 1 -0.04 -0.03 -0.00 0.44 -0.20 -0.00 0.32 -0.28 -0.00 10 8 -0.01 -0.01 0.00 -0.01 0.03 -0.00 -0.04 -0.01 -0.00 11 6 0.00 -0.01 0.00 -0.00 0.02 0.00 0.02 -0.01 -0.00 12 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 13 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 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 0.04 0.03 -0.05 -0.11 -0.07 -0.02 0.02 -0.02 17 1 0.03 0.04 -0.03 -0.05 -0.11 0.07 -0.02 0.02 0.02 18 1 -0.02 -0.04 0.00 0.15 -0.42 0.00 -0.18 0.06 -0.00 19 1 -0.08 0.01 -0.00 0.43 -0.21 -0.00 -0.28 0.20 -0.00 20 1 -0.13 0.44 -0.00 -0.03 0.03 -0.00 0.10 -0.23 -0.00 21 1 -0.26 -0.42 0.35 -0.02 0.02 0.00 0.00 0.15 -0.09 22 1 -0.26 -0.42 -0.35 -0.02 0.02 -0.00 0.00 0.15 0.09 49 50 51 A' A' A' Frequencies -- 1654.1161 1802.7767 3006.0649 Red. masses -- 5.7108 9.7818 1.0554 Frc consts -- 9.2062 18.7307 5.6189 IR Inten -- 30.8966 386.7124 33.0695 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 -0.00 0.00 0.00 2 6 0.09 -0.22 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.22 0.18 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.12 -0.29 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.07 0.17 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.17 -0.16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.09 0.30 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.07 -0.41 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.27 0.00 -0.00 0.02 -0.01 -0.00 0.01 0.03 0.00 10 8 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 11 6 0.01 -0.02 -0.00 0.03 -0.07 0.00 0.06 0.02 -0.00 12 6 0.00 0.00 0.00 0.01 0.71 -0.00 0.00 0.00 0.00 13 8 -0.00 -0.00 -0.00 -0.01 -0.07 0.00 -0.00 -0.00 -0.00 14 1 0.01 0.01 0.00 0.36 0.32 -0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 -0.00 -0.03 -0.45 0.00 -0.00 -0.00 -0.00 16 1 0.01 0.07 0.03 -0.05 0.13 -0.01 -0.37 -0.15 0.58 17 1 0.01 0.07 -0.03 -0.05 0.13 0.01 -0.37 -0.15 -0.58 18 1 -0.00 0.37 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 19 1 0.39 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 0.01 -0.05 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 1 -0.03 0.09 -0.05 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 22 1 -0.03 0.09 0.05 -0.00 0.00 0.00 -0.00 -0.01 0.01 52 53 54 A' A" A" Frequencies -- 3020.5670 3040.1277 3063.9628 Red. masses -- 1.0375 1.1050 1.1004 Frc consts -- 5.5769 6.0172 6.0865 IR Inten -- 37.9106 10.3394 16.7726 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 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 -0.01 -0.00 0.01 -0.40 -0.15 0.56 -0.00 -0.00 0.00 17 1 -0.01 -0.00 -0.01 0.40 0.15 0.56 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.38 -0.15 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 21 1 0.08 0.36 0.52 -0.00 -0.00 -0.00 0.09 0.42 0.56 22 1 0.08 0.36 -0.52 0.00 0.00 -0.00 -0.09 -0.42 0.56 55 56 57 A' A' A' Frequencies -- 3098.2052 3155.6797 3159.0621 Red. masses -- 1.0996 1.0888 1.0890 Frc consts -- 6.2190 6.3880 6.4032 IR Inten -- 16.5053 13.5881 15.8892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 -0.08 -0.00 0.00 0.01 -0.00 4 6 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 7 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.08 -0.02 0.00 8 1 -0.04 -0.01 0.00 0.09 0.02 0.00 0.95 0.21 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.18 -0.00 10 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 -0.23 -0.05 -0.00 0.05 0.01 0.00 19 1 -0.00 -0.01 0.00 0.32 0.91 -0.00 -0.03 -0.08 -0.00 20 1 0.85 0.32 -0.00 0.01 0.00 -0.00 0.04 0.01 -0.00 21 1 0.02 0.15 0.24 -0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.02 0.15 -0.24 -0.00 0.01 -0.01 0.00 0.00 -0.00 58 59 60 A' A' A' Frequencies -- 3188.8551 3199.4379 3742.2999 Red. masses -- 1.0928 1.0911 1.0641 Frc consts -- 6.5475 6.5807 8.7803 IR Inten -- 3.8184 7.9443 84.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.08 -0.02 -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 -0.03 -0.08 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.03 -0.01 -0.00 0.19 0.04 -0.00 0.00 0.00 -0.00 9 1 0.00 0.01 0.00 0.33 0.92 0.00 -0.00 0.00 0.00 10 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.04 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.72 -0.70 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 0.01 0.00 -0.02 -0.00 -0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.00 -0.00 -0.00 18 1 0.95 0.18 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 19 1 0.08 0.23 0.00 -0.01 -0.02 -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 22 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 166.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 511.156735 4811.891836 5300.640191 X -0.574919 0.818210 0.000000 Y 0.818210 0.574919 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16945 0.01800 0.01634 Rotational constants (GHZ): 3.53070 0.37506 0.34048 Zero-point vibrational energy 457954.7 (Joules/Mol) 109.45381 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.00 52.39 60.35 142.60 160.17 (Kelvin) 215.83 317.27 432.18 477.15 540.71 610.71 729.64 745.73 758.73 769.22 894.21 944.94 986.94 1035.90 1104.15 1168.90 1202.52 1228.12 1273.09 1343.75 1392.25 1447.88 1487.49 1489.36 1533.32 1581.73 1641.22 1710.93 1732.81 1766.54 1819.59 1823.01 1908.44 1935.09 1980.65 2028.40 2040.97 2081.43 2133.75 2138.80 2158.39 2225.89 2327.55 2379.90 2593.79 4325.06 4345.92 4374.07 4408.36 4457.63 4540.32 4545.19 4588.05 4603.28 5384.33 Zero-point correction= 0.174426 (Hartree/Particle) Thermal correction to Energy= 0.186016 Thermal correction to Enthalpy= 0.186960 Thermal correction to Gibbs Free Energy= 0.134258 Sum of electronic and zero-point Energies= -574.662670 Sum of electronic and thermal Energies= -574.651080 Sum of electronic and thermal Enthalpies= -574.650136 Sum of electronic and thermal Free Energies= -574.702838 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.727 41.885 110.920 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.230 Rotational 0.889 2.981 30.945 Vibrational 114.949 35.924 38.746 Vibration 1 0.593 1.985 6.424 Vibration 2 0.594 1.982 5.445 Vibration 3 0.595 1.980 5.165 Vibration 4 0.604 1.950 3.472 Vibration 5 0.607 1.940 3.246 Vibration 6 0.618 1.903 2.672 Vibration 7 0.647 1.810 1.955 Vibration 8 0.693 1.673 1.415 Vibration 9 0.714 1.612 1.252 Vibration 10 0.747 1.522 1.056 Vibration 11 0.786 1.417 0.877 Vibration 12 0.862 1.234 0.641 Vibration 13 0.873 1.209 0.614 Vibration 14 0.882 1.189 0.593 Vibration 15 0.890 1.173 0.577 Q Log10(Q) Ln(Q) Total Bot 0.176043D-61 -61.754382 -142.194719 Total V=0 0.299105D+19 18.475824 42.542156 Vib (Bot) 0.161924D-75 -75.790690 -174.514512 Vib (Bot) 1 0.931394D+01 0.969133 2.231512 Vib (Bot) 2 0.568401D+01 0.754655 1.737656 Vib (Bot) 3 0.493187D+01 0.693011 1.595718 Vib (Bot) 4 0.207095D+01 0.316170 0.728008 Vib (Bot) 5 0.183930D+01 0.264653 0.609387 Vib (Bot) 6 0.135168D+01 0.130874 0.301348 Vib (Bot) 7 0.896829D+00 -0.047290 -0.108890 Vib (Bot) 8 0.632980D+00 -0.198610 -0.457316 Vib (Bot) 9 0.562836D+00 -0.249618 -0.574767 Vib (Bot) 10 0.482506D+00 -0.316497 -0.728762 Vib (Bot) 11 0.412253D+00 -0.384836 -0.886118 Vib (Bot) 12 0.322031D+00 -0.492103 -1.133108 Vib (Bot) 13 0.311906D+00 -0.505976 -1.165052 Vib (Bot) 14 0.304022D+00 -0.517094 -1.190654 Vib (Bot) 15 0.297841D+00 -0.526016 -1.211196 Vib (V=0) 0.275116D+05 4.439516 10.222363 Vib (V=0) 1 0.982735D+01 0.992436 2.285169 Vib (V=0) 2 0.620596D+01 0.792809 1.825509 Vib (V=0) 3 0.545715D+01 0.736966 1.696926 Vib (V=0) 4 0.263046D+01 0.420031 0.967157 Vib (V=0) 5 0.240605D+01 0.381305 0.877987 Vib (V=0) 6 0.194119D+01 0.288069 0.663303 Vib (V=0) 7 0.152679D+01 0.183780 0.423169 Vib (V=0) 8 0.130664D+01 0.116155 0.267457 Vib (V=0) 9 0.125285D+01 0.097899 0.225422 Vib (V=0) 10 0.119485D+01 0.077312 0.178018 Vib (V=0) 11 0.114804D+01 0.059956 0.138054 Vib (V=0) 12 0.109473D+01 0.039307 0.090508 Vib (V=0) 13 0.108931D+01 0.037151 0.085544 Vib (V=0) 14 0.108517D+01 0.035500 0.081741 Vib (V=0) 15 0.108199D+01 0.034222 0.078799 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.841130D+08 7.924863 18.247672 Rotational 0.129254D+07 6.111445 14.072122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361921 -0.000000000 -0.000040086 2 6 -0.000015265 0.000000000 0.000025166 3 6 0.000005509 -0.000000000 -0.000008549 4 6 -0.000001701 0.000000000 0.000000178 5 6 -0.000008378 0.000000000 -0.000008886 6 6 -0.000001753 -0.000000000 0.000008630 7 6 -0.000004104 0.000000000 0.000011720 8 1 0.000002750 -0.000000000 0.000001545 9 1 -0.000000096 0.000000000 -0.000004816 10 8 0.000015365 -0.000000000 0.000001397 11 6 -0.000011181 0.000000000 0.000011042 12 6 -0.000045993 0.000000000 0.000015286 13 8 0.000030323 -0.000000000 0.000002309 14 1 -0.000002746 0.000000000 -0.000003191 15 8 0.000015437 -0.000000000 -0.000007078 16 1 0.000004512 -0.000000756 -0.000001215 17 1 0.000004512 0.000000756 -0.000001215 18 1 -0.000000187 0.000000000 0.000000450 19 1 -0.000004620 0.000000000 -0.000003568 20 1 -0.000078949 0.000000000 -0.000088744 21 1 -0.000132678 0.000019168 0.000044812 22 1 -0.000132678 -0.000019168 0.000044812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361921 RMS 0.000053963 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108225 RMS 0.000024204 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 --- 0.00010 0.00037 0.00287 0.01184 0.01550 Eigenvalues --- 0.01663 0.01739 0.01962 0.02046 0.02149 Eigenvalues --- 0.02497 0.02654 0.02803 0.02989 0.04723 Eigenvalues --- 0.05716 0.05869 0.05883 0.06666 0.10369 Eigenvalues --- 0.10977 0.11603 0.11917 0.12064 0.12726 Eigenvalues --- 0.13709 0.14014 0.14638 0.15144 0.17779 Eigenvalues --- 0.18912 0.19268 0.19471 0.19629 0.21351 Eigenvalues --- 0.22874 0.25158 0.26884 0.30494 0.31946 Eigenvalues --- 0.32081 0.32669 0.32725 0.33316 0.34006 Eigenvalues --- 0.34258 0.35073 0.35454 0.35545 0.36048 Eigenvalues --- 0.37475 0.39372 0.40370 0.40817 0.44959 Eigenvalues --- 0.46337 0.48749 0.50981 0.52294 0.86693 Angle between quadratic step and forces= 32.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021586 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.05D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84984 0.00004 0.00000 0.00016 0.00016 2.85000 R2 2.06132 0.00011 0.00000 0.00040 0.00040 2.06173 R3 2.06697 -0.00006 0.00000 -0.00025 -0.00025 2.06673 R4 2.06697 -0.00006 0.00000 -0.00025 -0.00025 2.06673 R5 2.64766 -0.00001 0.00000 -0.00000 -0.00000 2.64766 R6 2.62582 0.00001 0.00000 0.00001 0.00001 2.62583 R7 2.61383 0.00000 0.00000 0.00001 0.00001 2.61384 R8 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R9 2.63952 0.00000 0.00000 0.00001 0.00001 2.63952 R10 2.04630 0.00000 0.00000 0.00000 0.00000 2.04631 R11 2.62814 0.00000 0.00000 0.00000 0.00000 2.62814 R12 2.59303 0.00002 0.00000 0.00003 0.00003 2.59306 R13 2.63917 0.00001 0.00000 0.00002 0.00002 2.63919 R14 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R15 2.04959 -0.00000 0.00000 -0.00001 -0.00001 2.04959 R16 2.65839 0.00002 0.00000 0.00005 0.00005 2.65844 R17 2.86230 0.00001 0.00000 0.00002 0.00002 2.86231 R18 2.07146 -0.00000 0.00000 -0.00001 -0.00001 2.07145 R19 2.07146 -0.00000 0.00000 -0.00001 -0.00001 2.07145 R20 2.53592 0.00003 0.00000 0.00008 0.00008 2.53600 R21 2.27642 -0.00002 0.00000 -0.00003 -0.00003 2.27638 R22 1.83485 -0.00000 0.00000 -0.00001 -0.00001 1.83485 A1 1.94212 0.00005 0.00000 0.00002 0.00002 1.94215 A2 1.94414 -0.00002 0.00000 -0.00002 -0.00002 1.94412 A3 1.94414 -0.00002 0.00000 -0.00002 -0.00002 1.94412 A4 1.88063 -0.00006 0.00000 -0.00077 -0.00077 1.87986 A5 1.88063 -0.00006 0.00000 -0.00077 -0.00077 1.87986 A6 1.86878 0.00011 0.00000 0.00158 0.00158 1.87035 A7 2.10941 -0.00003 0.00000 -0.00022 -0.00022 2.10919 A8 2.12359 0.00003 0.00000 0.00022 0.00022 2.12381 A9 2.05019 -0.00001 0.00000 -0.00000 -0.00000 2.05018 A10 2.12183 0.00000 0.00000 -0.00000 -0.00000 2.12183 A11 2.08543 -0.00001 0.00000 -0.00004 -0.00004 2.08538 A12 2.07593 0.00000 0.00000 0.00005 0.00005 2.07598 A13 2.09451 0.00001 0.00000 0.00001 0.00001 2.09452 A14 2.11666 -0.00000 0.00000 0.00001 0.00001 2.11667 A15 2.07201 -0.00000 0.00000 -0.00002 -0.00002 2.07199 A16 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08708 A17 2.01708 -0.00001 0.00000 -0.00004 -0.00004 2.01704 A18 2.17902 0.00002 0.00000 0.00005 0.00005 2.17907 A19 2.08462 -0.00000 0.00000 -0.00001 -0.00001 2.08461 A20 2.12010 0.00001 0.00000 0.00004 0.00004 2.12015 A21 2.07846 -0.00000 0.00000 -0.00004 -0.00004 2.07843 A22 2.12815 0.00000 0.00000 0.00001 0.00001 2.12815 A23 2.08568 -0.00000 0.00000 -0.00001 -0.00001 2.08568 A24 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A25 2.05803 0.00002 0.00000 0.00001 0.00001 2.05804 A26 1.95218 0.00000 0.00000 -0.00000 -0.00000 1.95218 A27 1.94982 -0.00000 0.00000 -0.00004 -0.00004 1.94978 A28 1.94982 -0.00000 0.00000 -0.00004 -0.00004 1.94978 A29 1.86428 0.00000 0.00000 0.00002 0.00002 1.86431 A30 1.86428 0.00000 0.00000 0.00002 0.00002 1.86431 A31 1.87849 0.00000 0.00000 0.00003 0.00003 1.87852 A32 2.00126 -0.00001 0.00000 -0.00006 -0.00006 2.00120 A33 2.12191 0.00001 0.00000 0.00007 0.00007 2.12198 A34 2.16002 0.00000 0.00000 -0.00001 -0.00001 2.16001 A35 1.85892 -0.00001 0.00000 -0.00005 -0.00005 1.85887 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04264 -0.00005 0.00000 -0.00098 -0.00098 -1.04362 D4 2.09895 -0.00005 0.00000 -0.00098 -0.00098 2.09797 D5 1.04264 0.00005 0.00000 0.00098 0.00098 1.04362 D6 -2.09895 0.00005 0.00000 0.00098 0.00098 -2.09797 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.05271 0.00000 0.00000 0.00000 0.00000 -1.05271 D35 1.05271 -0.00000 0.00000 -0.00000 -0.00000 1.05271 D36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.13845 0.00000 0.00000 0.00003 0.00003 -2.13842 D39 1.00314 0.00000 0.00000 0.00003 0.00003 1.00317 D40 2.13845 -0.00000 0.00000 -0.00003 -0.00003 2.13842 D41 -1.00314 -0.00000 0.00000 -0.00003 -0.00003 -1.00317 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.869338D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0908 -DE/DX = 0.0001 ! ! R3 R(1,21) 1.0938 -DE/DX = -0.0001 ! ! R4 R(1,22) 1.0938 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4011 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3895 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3832 -DE/DX = 0.0 ! ! R8 R(3,19) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3722 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0812 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4068 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5147 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0962 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0962 -DE/DX = 0.0 ! ! R20 R(12,13) 1.342 -DE/DX = 0.0 ! ! R21 R(12,15) 1.2046 -DE/DX = 0.0 ! ! R22 R(13,14) 0.971 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.2754 -DE/DX = 0.0001 ! ! A2 A(2,1,21) 111.3913 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.3913 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.7522 -DE/DX = -0.0001 ! ! A5 A(20,1,22) 107.7522 -DE/DX = -0.0001 ! ! A6 A(21,1,22) 107.0732 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 120.8603 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6727 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.467 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5718 -DE/DX = 0.0 ! ! A11 A(2,3,19) 119.4861 -DE/DX = 0.0 ! ! A12 A(4,3,19) 118.9421 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0067 -DE/DX = 0.0 ! ! A14 A(3,4,18) 121.2757 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.7176 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5808 -DE/DX = 0.0 ! ! A17 A(4,5,10) 115.5704 -DE/DX = 0.0 ! ! A18 A(6,5,10) 124.8487 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.4398 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.473 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0872 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.9338 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5009 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.5652 -DE/DX = 0.0 ! ! A25 A(5,10,11) 117.9162 -DE/DX = 0.0 ! ! A26 A(10,11,12) 111.8518 -DE/DX = 0.0 ! ! A27 A(10,11,16) 111.7163 -DE/DX = 0.0 ! ! A28 A(10,11,17) 111.7163 -DE/DX = 0.0 ! ! A29 A(12,11,16) 106.8155 -DE/DX = 0.0 ! ! A30 A(12,11,17) 106.8155 -DE/DX = 0.0 ! ! A31 A(16,11,17) 107.6294 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.6635 -DE/DX = 0.0 ! ! A33 A(11,12,15) 121.5764 -DE/DX = 0.0 ! ! A34 A(13,12,15) 123.7601 -DE/DX = 0.0 ! ! A35 A(12,13,14) 106.5084 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.7389 -DE/DX = -0.0001 ! ! D4 D(21,1,2,7) 120.2611 -DE/DX = -0.0001 ! ! D5 D(22,1,2,3) 59.7389 -DE/DX = 0.0001 ! ! D6 D(22,1,2,7) -120.2611 -DE/DX = 0.0001 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,19) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,19) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,18) 180.0 -DE/DX = 0.0 ! ! D17 D(19,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(18,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(5,10,11,16) -60.3161 -DE/DX = 0.0 ! ! D35 D(5,10,11,17) 60.3161 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,13) -122.5242 -DE/DX = 0.0 ! ! D39 D(16,11,12,15) 57.4758 -DE/DX = 0.0 ! ! D40 D(17,11,12,13) 122.5242 -DE/DX = 0.0 ! ! D41 D(17,11,12,15) -57.4758 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D43 D(15,12,13,14) 0.0 -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 0.549164D+00 0.139584D+01 0.465601D+01 x 0.197201D+00 0.501235D+00 0.167194D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.512536D+00 -0.130274D+01 -0.434546D+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 0.119401D+03 0.176934D+02 0.196866D+02 aniso 0.824266D+02 0.122144D+02 0.135903D+02 xx 0.119317D+03 0.176810D+02 0.196728D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.724255D+02 0.107323D+02 0.119413D+02 zx -0.735050D+01 -0.108923D+01 -0.121193D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.166461D+03 0.246670D+02 0.274457D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00117212 -0.00000000 0.00009087 6 1.02477177 -0.00000000 -2.65957909 6 3.63371774 0.00000000 -3.11071712 6 4.60276866 0.00000000 -5.53827770 6 2.96930969 0.00000000 -7.61164586 6 0.37106791 -0.00000000 -7.21632311 6 -0.56562780 -0.00000000 -4.74897138 1 -2.59637269 -0.00000000 -4.47163637 1 -0.94570108 -0.00000000 -8.77869393 8 4.11404781 0.00000000 -9.93831481 6 2.55575552 0.00000000 -12.09209310 6 4.08361996 0.00000000 -14.51249865 8 6.59727165 0.00000000 -14.17717708 1 7.34669740 0.00000000 -15.85200254 8 3.07993540 0.00000000 -16.55570464 1 1.33435910 -1.67189727 -12.15443184 1 1.33435910 1.67189727 -12.15443184 1 6.62092373 0.00000000 -5.87652599 1 4.93226402 0.00000000 -1.52401196 1 -2.06013546 -0.00000000 0.00820903 1 0.63554323 -1.66233520 1.05203817 1 0.63554323 1.66233520 1.05203817 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.549164D+00 0.139584D+01 0.465601D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.549164D+00 0.139584D+01 0.465601D+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 0.119401D+03 0.176934D+02 0.196866D+02 aniso 0.824266D+02 0.122144D+02 0.135903D+02 xx 0.120469D+03 0.178517D+02 0.198627D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.724255D+02 0.107323D+02 0.119413D+02 zx -0.103451D+02 -0.153299D+01 -0.170568D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.165309D+03 0.244963D+02 0.272558D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C9H10O3\ESSELMAN\16-May -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H10O3 2-(p-tolyloxy)acetic acid Cs\\0,1\C,0.0005961559 ,0.0000000004,0.0001778541\C,0.0007323963,0.0000000001,1.5082493896\C, 1.2035166978,-0.0000000007,2.226820716\C,1.2208186617,-0.0000000009,3. 6098920455\C,0.020092995,-0.0000000003,4.3234947527\C,-1.1880109443,0. 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When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 1 hours 5 minutes 39.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 8.1 seconds. File lengths (MBytes): RWF= 259 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:53:12 2026.