Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/664018/Gau-527.inp" -scrdir="/scratch/webmo-13362/664018/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 528. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Nov-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ----------- C9H8O3 endo ----------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 C 4 B8 3 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 O 11 B11 10 A10 1 D9 0 C 9 B12 4 A11 3 D10 0 O 13 B13 9 A12 4 D11 0 O 11 B14 10 A13 1 D12 0 H 10 B15 1 A14 2 D13 0 H 9 B16 4 A15 3 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51112 B2 1.33873 B3 1.51112 B4 1.54674 B5 1.11725 B6 1.11618 B7 1.11547 B8 1.54157 B9 1.54157 B10 1.51061 B11 1.36515 B12 1.51061 B13 1.21049 B14 1.21049 B15 1.11671 B16 1.11671 B17 1.10203 B18 1.10203 B19 1.11547 A1 107.69369 A2 107.69369 A3 98.5627 A4 113.21445 A5 113.54316 A6 115.48143 A7 107.66678 A8 107.66678 A9 115.76975 A10 108.62139 A11 115.76975 A12 126.02628 A13 126.02628 A14 111.78027 A15 111.78027 A16 127.09655 A17 127.09655 A18 115.48143 D1 0. D2 34.65516 D3 64.84053 D4 -170.10581 D5 158.13515 D6 -69.08344 D7 69.08344 D8 46.85639 D9 -120.89122 D10 -46.85639 D11 -58.93718 D12 58.93718 D13 173.10978 D14 -173.10978 D15 -177.79546 D16 177.79546 D17 -158.13515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 estimate D2E/DX2 ! ! R2 R(1,5) 1.5467 estimate D2E/DX2 ! ! R3 R(1,10) 1.5416 estimate D2E/DX2 ! ! R4 R(1,20) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.3387 estimate D2E/DX2 ! ! R6 R(2,19) 1.102 estimate D2E/DX2 ! ! R7 R(3,4) 1.5111 estimate D2E/DX2 ! ! R8 R(3,18) 1.102 estimate D2E/DX2 ! ! R9 R(4,5) 1.5467 estimate D2E/DX2 ! ! R10 R(4,8) 1.1155 estimate D2E/DX2 ! ! R11 R(4,9) 1.5416 estimate D2E/DX2 ! ! R12 R(5,6) 1.1172 estimate D2E/DX2 ! ! R13 R(5,7) 1.1162 estimate D2E/DX2 ! ! R14 R(9,10) 1.5425 estimate D2E/DX2 ! ! R15 R(9,13) 1.5106 estimate D2E/DX2 ! ! R16 R(9,17) 1.1167 estimate D2E/DX2 ! ! R17 R(10,11) 1.5106 estimate D2E/DX2 ! ! R18 R(10,16) 1.1167 estimate D2E/DX2 ! ! R19 R(11,12) 1.3651 estimate D2E/DX2 ! ! R20 R(11,15) 1.2105 estimate D2E/DX2 ! ! R21 R(12,13) 1.3651 estimate D2E/DX2 ! ! R22 R(13,14) 1.2105 estimate D2E/DX2 ! ! A1 A(2,1,5) 98.5627 estimate D2E/DX2 ! ! A2 A(2,1,10) 107.6668 estimate D2E/DX2 ! ! A3 A(2,1,20) 115.4814 estimate D2E/DX2 ! ! A4 A(5,1,10) 100.2873 estimate D2E/DX2 ! ! A5 A(5,1,20) 115.3646 estimate D2E/DX2 ! ! A6 A(10,1,20) 116.9783 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.6937 estimate D2E/DX2 ! ! A8 A(1,2,19) 125.1703 estimate D2E/DX2 ! ! A9 A(3,2,19) 127.0966 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.6937 estimate D2E/DX2 ! ! A11 A(2,3,18) 127.0966 estimate D2E/DX2 ! ! A12 A(4,3,18) 125.1703 estimate D2E/DX2 ! ! A13 A(3,4,5) 98.5627 estimate D2E/DX2 ! ! A14 A(3,4,8) 115.4814 estimate D2E/DX2 ! ! A15 A(3,4,9) 107.6668 estimate D2E/DX2 ! ! A16 A(5,4,8) 115.3646 estimate D2E/DX2 ! ! A17 A(5,4,9) 100.2873 estimate D2E/DX2 ! ! A18 A(8,4,9) 116.9783 estimate D2E/DX2 ! ! A19 A(1,5,4) 93.7207 estimate D2E/DX2 ! ! A20 A(1,5,6) 113.2144 estimate D2E/DX2 ! ! A21 A(1,5,7) 113.5432 estimate D2E/DX2 ! ! A22 A(4,5,6) 113.2144 estimate D2E/DX2 ! ! A23 A(4,5,7) 113.5432 estimate D2E/DX2 ! ! A24 A(6,5,7) 109.0538 estimate D2E/DX2 ! ! A25 A(4,9,10) 103.4056 estimate D2E/DX2 ! ! A26 A(4,9,13) 115.7697 estimate D2E/DX2 ! ! A27 A(4,9,17) 111.7803 estimate D2E/DX2 ! ! A28 A(10,9,13) 104.0072 estimate D2E/DX2 ! ! A29 A(10,9,17) 112.0399 estimate D2E/DX2 ! ! A30 A(13,9,17) 109.464 estimate D2E/DX2 ! ! A31 A(1,10,9) 103.4056 estimate D2E/DX2 ! ! A32 A(1,10,11) 115.7697 estimate D2E/DX2 ! ! A33 A(1,10,16) 111.7803 estimate D2E/DX2 ! ! A34 A(9,10,11) 104.0072 estimate D2E/DX2 ! ! A35 A(9,10,16) 112.0399 estimate D2E/DX2 ! ! A36 A(11,10,16) 109.464 estimate D2E/DX2 ! ! A37 A(10,11,12) 108.6214 estimate D2E/DX2 ! ! A38 A(10,11,15) 126.0263 estimate D2E/DX2 ! ! A39 A(12,11,15) 125.3521 estimate D2E/DX2 ! ! A40 A(11,12,13) 112.7714 estimate D2E/DX2 ! ! A41 A(9,13,12) 108.6214 estimate D2E/DX2 ! ! A42 A(9,13,14) 126.0263 estimate D2E/DX2 ! ! A43 A(12,13,14) 125.3521 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -34.6552 estimate D2E/DX2 ! ! D2 D(5,1,2,19) 147.4959 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 69.0834 estimate D2E/DX2 ! ! D4 D(10,1,2,19) -108.7655 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -158.1352 estimate D2E/DX2 ! ! D6 D(20,1,2,19) 24.0159 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 52.398 estimate D2E/DX2 ! ! D8 D(2,1,5,6) -64.8405 estimate D2E/DX2 ! ! D9 D(2,1,5,7) 170.1058 estimate D2E/DX2 ! ! D10 D(10,1,5,4) -57.4328 estimate D2E/DX2 ! ! D11 D(10,1,5,6) -174.6714 estimate D2E/DX2 ! ! D12 D(10,1,5,7) 60.275 estimate D2E/DX2 ! ! D13 D(20,1,5,4) 175.9618 estimate D2E/DX2 ! ! D14 D(20,1,5,6) 58.7233 estimate D2E/DX2 ! ! D15 D(20,1,5,7) -66.3304 estimate D2E/DX2 ! ! D16 D(2,1,10,9) -66.183 estimate D2E/DX2 ! ! D17 D(2,1,10,11) 46.8564 estimate D2E/DX2 ! ! D18 D(2,1,10,16) 173.1098 estimate D2E/DX2 ! ! D19 D(5,1,10,9) 36.3277 estimate D2E/DX2 ! ! D20 D(5,1,10,11) 149.3671 estimate D2E/DX2 ! ! D21 D(5,1,10,16) -84.3795 estimate D2E/DX2 ! ! D22 D(20,1,10,9) 161.844 estimate D2E/DX2 ! ! D23 D(20,1,10,11) -85.1166 estimate D2E/DX2 ! ! D24 D(20,1,10,16) 41.1368 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,18) -177.7955 estimate D2E/DX2 ! ! D27 D(19,2,3,4) 177.7955 estimate D2E/DX2 ! ! D28 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 34.6552 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 158.1352 estimate D2E/DX2 ! ! D31 D(2,3,4,9) -69.0834 estimate D2E/DX2 ! ! D32 D(18,3,4,5) -147.4959 estimate D2E/DX2 ! ! D33 D(18,3,4,8) -24.0159 estimate D2E/DX2 ! ! D34 D(18,3,4,9) 108.7655 estimate D2E/DX2 ! ! D35 D(3,4,5,1) -52.398 estimate D2E/DX2 ! ! D36 D(3,4,5,6) 64.8405 estimate D2E/DX2 ! ! D37 D(3,4,5,7) -170.1058 estimate D2E/DX2 ! ! D38 D(8,4,5,1) -175.9618 estimate D2E/DX2 ! ! D39 D(8,4,5,6) -58.7233 estimate D2E/DX2 ! ! D40 D(8,4,5,7) 66.3304 estimate D2E/DX2 ! ! D41 D(9,4,5,1) 57.4328 estimate D2E/DX2 ! ! D42 D(9,4,5,6) 174.6714 estimate D2E/DX2 ! ! D43 D(9,4,5,7) -60.275 estimate D2E/DX2 ! ! D44 D(3,4,9,10) 66.183 estimate D2E/DX2 ! ! D45 D(3,4,9,13) -46.8564 estimate D2E/DX2 ! ! D46 D(3,4,9,17) -173.1098 estimate D2E/DX2 ! ! D47 D(5,4,9,10) -36.3277 estimate D2E/DX2 ! ! D48 D(5,4,9,13) -149.3671 estimate D2E/DX2 ! ! D49 D(5,4,9,17) 84.3795 estimate D2E/DX2 ! ! D50 D(8,4,9,10) -161.844 estimate D2E/DX2 ! ! D51 D(8,4,9,13) 85.1166 estimate D2E/DX2 ! ! D52 D(8,4,9,17) -41.1368 estimate D2E/DX2 ! ! D53 D(4,9,10,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,9,10,11) -121.338 estimate D2E/DX2 ! ! D55 D(4,9,10,16) 120.5308 estimate D2E/DX2 ! ! D56 D(13,9,10,1) 121.338 estimate D2E/DX2 ! ! D57 D(13,9,10,11) 0.0 estimate D2E/DX2 ! ! D58 D(13,9,10,16) -118.1312 estimate D2E/DX2 ! ! D59 D(17,9,10,1) -120.5308 estimate D2E/DX2 ! ! D60 D(17,9,10,11) 118.1312 estimate D2E/DX2 ! ! D61 D(17,9,10,16) 0.0 estimate D2E/DX2 ! ! D62 D(4,9,13,12) 120.8912 estimate D2E/DX2 ! ! D63 D(4,9,13,14) -58.9372 estimate D2E/DX2 ! ! D64 D(10,9,13,12) 8.1998 estimate D2E/DX2 ! ! D65 D(10,9,13,14) -171.6286 estimate D2E/DX2 ! ! D66 D(17,9,13,12) -111.6916 estimate D2E/DX2 ! ! D67 D(17,9,13,14) 68.48 estimate D2E/DX2 ! ! D68 D(1,10,11,12) -120.8912 estimate D2E/DX2 ! ! D69 D(1,10,11,15) 58.9372 estimate D2E/DX2 ! ! D70 D(9,10,11,12) -8.1998 estimate D2E/DX2 ! ! D71 D(9,10,11,15) 171.6286 estimate D2E/DX2 ! ! D72 D(16,10,11,12) 111.6916 estimate D2E/DX2 ! ! D73 D(16,10,11,15) -68.48 estimate D2E/DX2 ! ! D74 D(10,11,12,13) 14.4759 estimate D2E/DX2 ! ! D75 D(15,11,12,13) -165.354 estimate D2E/DX2 ! ! D76 D(11,12,13,9) -14.4759 estimate D2E/DX2 ! ! D77 D(11,12,13,14) 165.354 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= 120 maximum allowed number of steps= 120. 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 1.511121 3 6 0 1.275401 0.000000 1.917999 4 6 0 2.150494 0.000000 0.686049 5 6 0 1.258147 0.869726 -0.230296 6 1 0 1.141356 1.918811 0.135797 7 1 0 1.597327 0.890445 -1.293492 8 1 0 3.190283 0.375012 0.835997 9 6 0 1.993902 -1.372067 0.000965 10 6 0 0.524396 -1.372067 -0.467836 11 6 0 -0.078589 -2.574681 0.219249 12 8 0 0.923189 -3.281484 0.819665 13 6 0 2.087596 -2.574681 0.910304 14 8 0 3.032239 -2.867650 1.608240 15 8 0 -1.252890 -2.867650 0.241201 16 1 0 0.437598 -1.493429 -1.574529 17 1 0 2.705552 -1.493429 -0.851008 18 1 0 1.641703 -0.033812 2.956821 19 1 0 -0.900213 -0.033812 2.145901 20 1 0 -0.934529 0.375012 -0.479897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511121 0.000000 3 C 2.303338 1.338730 0.000000 4 C 2.257274 2.303338 1.511121 0.000000 5 C 1.546737 2.317734 2.317734 1.546737 0.000000 6 H 2.236732 2.622222 2.622222 2.236732 1.117248 7 H 2.239971 3.348164 3.348164 2.239971 1.116180 8 H 3.319252 3.282428 2.231173 1.115473 2.261608 9 C 2.420374 2.852855 2.464514 1.541567 2.370750 10 C 1.541567 2.464514 2.852855 2.420374 2.370750 11 C 2.585194 2.881682 3.368682 3.437396 3.721948 12 O 3.506033 3.478294 3.478294 3.506033 4.295016 13 C 3.437396 3.368682 2.881682 2.585194 3.721948 14 O 4.472619 4.174604 3.377254 3.138682 4.527206 15 O 3.138682 3.377254 4.174604 4.472619 4.527206 16 H 2.213812 3.455873 3.889729 3.205394 2.839853 17 H 3.205394 3.889729 3.455873 2.213812 2.839853 18 H 3.382177 2.187779 1.102031 2.327320 3.334848 19 H 2.327320 1.102031 2.187779 3.382177 3.334848 20 H 1.115473 2.231173 3.282428 3.319252 2.261608 6 7 8 9 10 6 H 0.000000 7 H 1.818877 0.000000 8 H 2.659266 2.708857 0.000000 9 C 3.402189 2.636636 2.276158 0.000000 10 C 3.402189 2.636636 3.443722 1.542472 0.000000 11 C 4.656898 4.135719 4.445963 2.406064 1.510614 12 O 5.249604 4.724922 4.302319 2.337214 2.337214 13 C 4.656898 4.135719 3.149941 1.510614 2.406064 14 O 5.352918 4.960070 3.337093 2.428630 3.582755 15 O 5.352918 4.960070 5.532669 3.582755 2.428630 16 H 3.881220 2.665859 4.108404 2.217880 1.116706 17 H 3.881220 2.665859 2.563596 1.116706 2.217880 18 H 3.467169 4.349871 2.657655 3.263748 3.842860 19 H 3.467169 4.349871 4.314527 3.842860 3.263748 20 H 2.659266 2.708857 4.329625 3.443722 2.276158 11 12 13 14 15 11 C 0.000000 12 O 1.365148 0.000000 13 C 2.273744 1.365148 0.000000 14 O 3.419411 2.289367 1.210494 0.000000 15 O 1.210494 2.289367 3.419411 4.497902 0.000000 16 H 2.157127 3.027393 3.172695 4.330203 2.836037 17 H 3.172695 3.027393 2.157127 2.836037 4.330203 18 H 4.112142 3.953614 3.292881 3.432622 4.876873 19 H 3.292881 3.953614 4.112142 4.876873 3.432622 20 H 3.149941 4.302319 4.445963 5.532669 3.337093 16 17 18 19 20 16 H 0.000000 17 H 2.380566 0.000000 18 H 4.910548 4.214477 0.000000 19 H 4.214477 4.910548 2.668131 0.000000 20 H 2.563596 4.108404 4.314527 2.657655 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.157610 1.338315 1.128637 2 6 0 1.278059 1.231495 0.669365 3 6 0 1.278059 1.231495 -0.669365 4 6 0 -0.157610 1.338315 -1.128637 5 6 0 -0.693207 2.250296 0.000000 6 1 0 -0.232154 3.267976 0.000000 7 1 0 -1.804581 2.353762 0.000000 8 1 0 -0.302474 1.725142 -2.164813 9 6 0 -0.862832 0.014927 -0.771236 10 6 0 -0.862832 0.014927 0.771236 11 6 0 -0.116528 -1.246540 1.136872 12 8 0 0.097836 -1.971246 -0.000000 13 6 0 -0.116528 -1.246540 -1.136872 14 8 0 0.238509 -1.566734 -2.248951 15 8 0 0.238509 -1.566734 2.248951 16 1 0 -1.896964 -0.029827 1.190283 17 1 0 -1.896964 -0.029827 -1.190283 18 1 0 2.151480 1.132603 -1.334066 19 1 0 2.151480 1.132603 1.334066 20 1 0 -0.302474 1.725142 2.164813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4434902 1.1804973 0.8331191 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 724.3387055054 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 8.18D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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') 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=279620064. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.414995787 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0090 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23122 -19.16168 -19.16168 -10.34055 -10.34053 Alpha occ. eigenvalues -- -10.22779 -10.22759 -10.22139 -10.22138 -10.20995 Alpha occ. eigenvalues -- -10.20304 -10.20218 -1.15470 -1.06727 -1.03755 Alpha occ. eigenvalues -- -0.91979 -0.79841 -0.75849 -0.72737 -0.69694 Alpha occ. eigenvalues -- -0.62743 -0.59907 -0.57028 -0.54349 -0.54329 Alpha occ. eigenvalues -- -0.51297 -0.48371 -0.46807 -0.45716 -0.43856 Alpha occ. eigenvalues -- -0.42726 -0.42301 -0.42109 -0.38571 -0.38533 Alpha occ. eigenvalues -- -0.37004 -0.35812 -0.35400 -0.33692 -0.33341 Alpha occ. eigenvalues -- -0.29658 -0.28084 -0.26355 Alpha virt. eigenvalues -- -0.03421 -0.00928 -0.00474 0.06652 0.11085 Alpha virt. eigenvalues -- 0.11261 0.12731 0.13622 0.14307 0.15160 Alpha virt. eigenvalues -- 0.15392 0.16492 0.16735 0.17231 0.20958 Alpha virt. eigenvalues -- 0.22013 0.22133 0.25402 0.26935 0.30235 Alpha virt. eigenvalues -- 0.31689 0.34252 0.35871 0.37301 0.41696 Alpha virt. eigenvalues -- 0.43937 0.49015 0.50171 0.54559 0.54815 Alpha virt. eigenvalues -- 0.57002 0.57699 0.57937 0.59785 0.60217 Alpha virt. eigenvalues -- 0.60732 0.61252 0.62521 0.64298 0.65039 Alpha virt. eigenvalues -- 0.67317 0.68369 0.70237 0.70282 0.75561 Alpha virt. eigenvalues -- 0.77328 0.78412 0.79884 0.80091 0.81193 Alpha virt. eigenvalues -- 0.81825 0.82586 0.84187 0.85820 0.86081 Alpha virt. eigenvalues -- 0.89501 0.90926 0.91861 0.92425 0.92521 Alpha virt. eigenvalues -- 0.96714 0.97851 0.99078 1.02736 1.03587 Alpha virt. eigenvalues -- 1.05572 1.08517 1.13035 1.17090 1.18095 Alpha virt. eigenvalues -- 1.20457 1.25762 1.34233 1.34991 1.39408 Alpha virt. eigenvalues -- 1.39576 1.41392 1.44805 1.46518 1.51711 Alpha virt. eigenvalues -- 1.58811 1.59260 1.61536 1.61590 1.66625 Alpha virt. eigenvalues -- 1.69471 1.69734 1.73692 1.74521 1.74975 Alpha virt. eigenvalues -- 1.75812 1.78385 1.79737 1.80920 1.83552 Alpha virt. eigenvalues -- 1.84276 1.85253 1.86667 1.89945 1.89952 Alpha virt. eigenvalues -- 1.93221 1.98502 2.00657 2.03158 2.03884 Alpha virt. eigenvalues -- 2.04966 2.08297 2.13377 2.13729 2.16402 Alpha virt. eigenvalues -- 2.17276 2.21739 2.22104 2.27206 2.30679 Alpha virt. eigenvalues -- 2.30700 2.38030 2.41365 2.42033 2.44073 Alpha virt. eigenvalues -- 2.46474 2.47513 2.50837 2.54494 2.58843 Alpha virt. eigenvalues -- 2.61237 2.63946 2.65795 2.70154 2.70209 Alpha virt. eigenvalues -- 2.73602 2.74505 2.78349 2.85002 2.85635 Alpha virt. eigenvalues -- 2.86542 2.91481 2.96261 2.97887 3.14076 Alpha virt. eigenvalues -- 3.21401 4.00946 4.06969 4.17465 4.25092 Alpha virt. eigenvalues -- 4.39456 4.42787 4.45242 4.49711 4.55032 Alpha virt. eigenvalues -- 4.68013 4.74432 4.89933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987843 0.384786 -0.071360 -0.032648 0.357185 -0.029007 2 C 0.384786 4.981093 0.659481 -0.071360 -0.073237 -0.000242 3 C -0.071360 0.659481 4.981093 0.384786 -0.073237 -0.000242 4 C -0.032648 -0.071360 0.384786 4.987843 0.357185 -0.029007 5 C 0.357185 -0.073237 -0.073237 0.357185 5.175271 0.365170 6 H -0.029007 -0.000242 -0.000242 -0.029007 0.365170 0.558509 7 H -0.039414 0.007062 0.007062 -0.039414 0.355234 -0.029949 8 H 0.004948 0.006673 -0.035738 0.370901 -0.032979 -0.001183 9 C -0.068333 -0.035373 -0.031820 0.335952 -0.073273 0.005723 10 C 0.335952 -0.031820 -0.035373 -0.068333 -0.073273 0.005723 11 C -0.029673 0.001844 0.002686 0.001307 0.004898 -0.000086 12 O 0.001127 -0.000966 -0.000966 0.001127 -0.000175 0.000004 13 C 0.001307 0.002686 0.001844 -0.029673 0.004898 -0.000086 14 O -0.000044 -0.000087 -0.000679 0.002865 0.000075 0.000000 15 O 0.002865 -0.000679 -0.000087 -0.000044 0.000075 0.000000 16 H -0.020711 0.003963 0.000993 0.002485 -0.002542 -0.000062 17 H 0.002485 0.000993 0.003963 -0.020711 -0.002542 -0.000062 18 H 0.006160 -0.042684 0.367692 -0.041517 0.004723 0.000045 19 H -0.041517 0.367692 -0.042684 0.006160 0.004723 0.000045 20 H 0.370901 -0.035738 0.006673 0.004948 -0.032979 -0.001183 7 8 9 10 11 12 1 C -0.039414 0.004948 -0.068333 0.335952 -0.029673 0.001127 2 C 0.007062 0.006673 -0.035373 -0.031820 0.001844 -0.000966 3 C 0.007062 -0.035738 -0.031820 -0.035373 0.002686 -0.000966 4 C -0.039414 0.370901 0.335952 -0.068333 0.001307 0.001127 5 C 0.355234 -0.032979 -0.073273 -0.073273 0.004898 -0.000175 6 H -0.029949 -0.001183 0.005723 0.005723 -0.000086 0.000004 7 H 0.610212 -0.001684 0.000317 0.000317 0.000146 0.000004 8 H -0.001684 0.577466 -0.034432 0.006074 -0.000067 -0.000028 9 C 0.000317 -0.034432 5.477425 0.251974 -0.044906 -0.100635 10 C 0.000317 0.006074 0.251974 5.477425 0.301584 -0.100635 11 C 0.000146 -0.000067 -0.044906 0.301584 4.345273 0.221420 12 O 0.000004 -0.000028 -0.100635 -0.100635 0.221420 8.294933 13 C 0.000146 -0.000966 0.301584 -0.044906 -0.019352 0.221420 14 O 0.000000 0.000942 -0.082714 0.003549 -0.000315 -0.056245 15 O 0.000000 0.000001 0.003549 -0.082714 0.596034 -0.056245 16 H 0.000887 -0.000096 -0.025883 0.346688 -0.023410 0.001249 17 H 0.000887 -0.002987 0.346688 -0.025883 0.003283 0.001249 18 H -0.000112 -0.002550 0.001374 -0.000384 -0.000086 0.000004 19 H -0.000112 -0.000112 -0.000384 0.001374 0.001513 0.000004 20 H -0.001684 -0.000146 0.006074 -0.034432 -0.000966 -0.000028 13 14 15 16 17 18 1 C 0.001307 -0.000044 0.002865 -0.020711 0.002485 0.006160 2 C 0.002686 -0.000087 -0.000679 0.003963 0.000993 -0.042684 3 C 0.001844 -0.000679 -0.000087 0.000993 0.003963 0.367692 4 C -0.029673 0.002865 -0.000044 0.002485 -0.020711 -0.041517 5 C 0.004898 0.000075 0.000075 -0.002542 -0.002542 0.004723 6 H -0.000086 0.000000 0.000000 -0.000062 -0.000062 0.000045 7 H 0.000146 0.000000 0.000000 0.000887 0.000887 -0.000112 8 H -0.000966 0.000942 0.000001 -0.000096 -0.002987 -0.002550 9 C 0.301584 -0.082714 0.003549 -0.025883 0.346688 0.001374 10 C -0.044906 0.003549 -0.082714 0.346688 -0.025883 -0.000384 11 C -0.019352 -0.000315 0.596034 -0.023410 0.003283 -0.000086 12 O 0.221420 -0.056245 -0.056245 0.001249 0.001249 0.000004 13 C 4.345273 0.596034 -0.000315 0.003283 -0.023410 0.001513 14 O 0.596034 7.977410 -0.000018 -0.000055 -0.001021 -0.000112 15 O -0.000315 -0.000018 7.977410 -0.001021 -0.000055 -0.000000 16 H 0.003283 -0.000055 -0.001021 0.539325 -0.005703 0.000017 17 H -0.023410 -0.001021 -0.000055 -0.005703 0.539325 -0.000128 18 H 0.001513 -0.000112 -0.000000 0.000017 -0.000128 0.556318 19 H -0.000086 -0.000000 -0.000112 -0.000128 0.000017 -0.003962 20 H -0.000067 0.000001 0.000942 -0.002987 -0.000096 -0.000112 19 20 1 C -0.041517 0.370901 2 C 0.367692 -0.035738 3 C -0.042684 0.006673 4 C 0.006160 0.004948 5 C 0.004723 -0.032979 6 H 0.000045 -0.001183 7 H -0.000112 -0.001684 8 H -0.000112 -0.000146 9 C -0.000384 0.006074 10 C 0.001374 -0.034432 11 C 0.001513 -0.000966 12 O 0.000004 -0.000028 13 C -0.000086 -0.000067 14 O -0.000000 0.000001 15 O -0.000112 0.000942 16 H -0.000128 -0.002987 17 H 0.000017 -0.000096 18 H -0.003962 -0.000112 19 H 0.556318 -0.002550 20 H -0.002550 0.577466 Mulliken charges: 1 1 C -0.122851 2 C -0.124087 3 C -0.124087 4 C -0.122851 5 C -0.265200 6 H 0.155885 7 H 0.130096 8 H 0.145964 9 C -0.232906 10 C -0.232906 11 C 0.638874 12 O -0.426615 13 C 0.638874 14 O -0.439587 15 O -0.439587 16 H 0.183708 17 H 0.183708 18 H 0.153802 19 H 0.153802 20 H 0.145964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023113 2 C 0.029714 3 C 0.029714 4 C 0.023113 5 C 0.020781 9 C -0.049198 10 C -0.049198 11 C 0.638874 12 O -0.426615 13 C 0.638874 14 O -0.439587 15 O -0.439587 Electronic spatial extent (au): = 1503.1145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9962 Y= 3.9103 Z= 0.0000 Tot= 4.3904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5242 YY= -72.9580 ZZ= -77.1857 XY= 2.7873 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3651 YY= -2.0687 ZZ= -6.2964 XY= 2.7873 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4008 YYY= -3.7627 ZZZ= -0.0000 XYY= -6.4085 XXY= -6.1658 XXZ= 0.0000 XZZ= -3.5066 YZZ= 20.0083 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0762 YYYY= -924.7220 ZZZZ= -747.5193 XXXY= 1.1156 XXXZ= 0.0000 YYYX= 1.3972 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -204.6415 XXZZ= -152.9825 YYZZ= -291.0683 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.6461 N-N= 7.243387055054D+02 E-N=-2.785105296285D+03 KE= 5.682743472705D+02 Symmetry A' KE= 3.398465317371D+02 Symmetry A" KE= 2.284278155334D+02 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 -0.018638981 0.022638116 -0.006565643 2 6 -0.013020122 -0.000435911 0.016366539 3 6 0.001136837 -0.000435911 0.020882883 4 6 0.018997705 0.022638116 0.005441186 5 6 0.005063581 0.012149219 -0.015872335 6 1 0.001366702 -0.014320022 -0.004284072 7 1 -0.003137400 -0.000127823 0.009834514 8 1 -0.012072147 -0.010022058 -0.002511564 9 6 0.008351980 -0.004652424 -0.018447924 10 6 0.003874224 -0.004652424 -0.019876415 11 6 -0.029967215 0.014957224 -0.017887671 12 8 -0.007076664 -0.028804951 0.022182557 13 6 0.034789712 0.014957224 0.002771039 14 8 -0.021744020 -0.006367675 -0.008912068 15 8 0.022887922 -0.006367675 0.005326383 16 1 -0.001734828 0.000839982 0.013046837 17 1 -0.006141116 0.000839982 0.011641147 18 1 -0.003316948 -0.001405464 -0.011017553 19 1 0.009084441 -0.001405464 -0.007061271 20 1 0.011296334 -0.010022058 0.004943432 ------------------------------------------------------------------- Cartesian Forces: Max 0.034789712 RMS 0.013456153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020565704 RMS 0.005597591 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00480 0.00951 0.01008 0.01201 0.01582 Eigenvalues --- 0.01611 0.01645 0.01893 0.02841 0.02920 Eigenvalues --- 0.04026 0.04077 0.04281 0.04690 0.05055 Eigenvalues --- 0.05361 0.05371 0.05574 0.05827 0.06790 Eigenvalues --- 0.06995 0.07289 0.07475 0.09346 0.11380 Eigenvalues --- 0.12914 0.15942 0.15985 0.16190 0.19803 Eigenvalues --- 0.23521 0.23823 0.24159 0.25000 0.25000 Eigenvalues --- 0.25775 0.27869 0.28290 0.29759 0.30737 Eigenvalues --- 0.31134 0.31845 0.31900 0.31900 0.31954 Eigenvalues --- 0.32027 0.32027 0.33459 0.33459 0.46731 Eigenvalues --- 0.50105 0.50704 0.99722 0.99722 RFO step: Lambda=-1.44214203D-02 EMin= 4.79836472D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02284436 RMS(Int)= 0.00066108 Iteration 2 RMS(Cart)= 0.00065843 RMS(Int)= 0.00028969 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00028969 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85561 0.01040 0.00000 0.03129 0.03125 2.88686 R2 2.92291 0.00470 0.00000 0.01568 0.01582 2.93873 R3 2.91314 0.01075 0.00000 0.03657 0.03656 2.94970 R4 2.10794 -0.01496 0.00000 -0.04470 -0.04470 2.06324 R5 2.52983 0.00359 0.00000 0.00515 0.00502 2.53485 R6 2.08254 -0.01145 0.00000 -0.03279 -0.03279 2.04974 R7 2.85561 0.01040 0.00000 0.03129 0.03125 2.88686 R8 2.08254 -0.01145 0.00000 -0.03279 -0.03279 2.04974 R9 2.92291 0.00470 0.00000 0.01568 0.01582 2.93873 R10 2.10794 -0.01496 0.00000 -0.04470 -0.04470 2.06324 R11 2.91314 0.01075 0.00000 0.03657 0.03656 2.94970 R12 2.11129 -0.01499 0.00000 -0.04504 -0.04504 2.06625 R13 2.10927 -0.01032 0.00000 -0.03091 -0.03091 2.07836 R14 2.91485 0.00572 0.00000 0.01664 0.01645 2.93130 R15 2.85465 0.00693 0.00000 0.02008 0.02005 2.87470 R16 2.11027 -0.01289 0.00000 -0.03865 -0.03865 2.07162 R17 2.85465 0.00693 0.00000 0.02008 0.02005 2.87470 R18 2.11027 -0.01289 0.00000 -0.03865 -0.03865 2.07162 R19 2.57976 0.01411 0.00000 0.02873 0.02884 2.60860 R20 2.28750 -0.02057 0.00000 -0.02033 -0.02033 2.26717 R21 2.57976 0.01411 0.00000 0.02873 0.02884 2.60860 R22 2.28750 -0.02057 0.00000 -0.02033 -0.02033 2.26717 A1 1.72024 0.00165 0.00000 0.02540 0.02515 1.74539 A2 1.87914 0.00006 0.00000 -0.00574 -0.00553 1.87361 A3 2.01553 0.00048 0.00000 0.00975 0.00854 2.02407 A4 1.75034 -0.00151 0.00000 -0.01954 -0.01973 1.73061 A5 2.01349 0.00202 0.00000 0.02836 0.02779 2.04128 A6 2.04166 -0.00231 0.00000 -0.03281 -0.03241 2.00925 A7 1.87961 -0.00028 0.00000 -0.00063 -0.00068 1.87893 A8 2.18463 -0.00045 0.00000 -0.00345 -0.00365 2.18099 A9 2.21825 0.00070 0.00000 0.00296 0.00276 2.22101 A10 1.87961 -0.00028 0.00000 -0.00063 -0.00068 1.87893 A11 2.21825 0.00070 0.00000 0.00296 0.00276 2.22101 A12 2.18463 -0.00045 0.00000 -0.00345 -0.00365 2.18099 A13 1.72024 0.00165 0.00000 0.02540 0.02515 1.74539 A14 2.01553 0.00048 0.00000 0.00975 0.00854 2.02407 A15 1.87914 0.00006 0.00000 -0.00574 -0.00553 1.87361 A16 2.01349 0.00202 0.00000 0.02836 0.02779 2.04128 A17 1.75034 -0.00151 0.00000 -0.01954 -0.01973 1.73061 A18 2.04166 -0.00231 0.00000 -0.03281 -0.03241 2.00925 A19 1.63573 0.00077 0.00000 -0.00107 -0.00140 1.63434 A20 1.97596 -0.00125 0.00000 -0.00808 -0.00795 1.96801 A21 1.98170 0.00069 0.00000 0.00700 0.00699 1.98869 A22 1.97596 -0.00125 0.00000 -0.00808 -0.00795 1.96801 A23 1.98170 0.00069 0.00000 0.00700 0.00699 1.98869 A24 1.90335 0.00034 0.00000 0.00254 0.00252 1.90587 A25 1.80477 -0.00041 0.00000 -0.00227 -0.00229 1.80248 A26 2.02056 0.00064 0.00000 0.00528 0.00554 2.02610 A27 1.95093 -0.00025 0.00000 -0.00192 -0.00197 1.94897 A28 1.81527 0.00017 0.00000 -0.00181 -0.00207 1.81320 A29 1.95547 0.00116 0.00000 0.01580 0.01579 1.97126 A30 1.91051 -0.00113 0.00000 -0.01297 -0.01292 1.89759 A31 1.80477 -0.00041 0.00000 -0.00227 -0.00229 1.80248 A32 2.02056 0.00064 0.00000 0.00528 0.00554 2.02610 A33 1.95093 -0.00025 0.00000 -0.00192 -0.00197 1.94897 A34 1.81527 0.00017 0.00000 -0.00181 -0.00207 1.81320 A35 1.95547 0.00116 0.00000 0.01580 0.01579 1.97126 A36 1.91051 -0.00113 0.00000 -0.01297 -0.01292 1.89759 A37 1.89580 0.00483 0.00000 0.02251 0.02181 1.91761 A38 2.19957 0.01236 0.00000 0.04460 0.04485 2.24442 A39 2.18781 -0.01719 0.00000 -0.06717 -0.06692 2.12089 A40 1.96823 -0.00945 0.00000 -0.02205 -0.02293 1.94530 A41 1.89580 0.00483 0.00000 0.02251 0.02181 1.91761 A42 2.19957 0.01236 0.00000 0.04460 0.04485 2.24442 A43 2.18781 -0.01719 0.00000 -0.06717 -0.06692 2.12089 D1 -0.60485 0.00157 0.00000 0.01864 0.01893 -0.58592 D2 2.57429 0.00233 0.00000 0.04898 0.04918 2.62347 D3 1.20573 0.00057 0.00000 0.00555 0.00547 1.21121 D4 -1.89832 0.00132 0.00000 0.03590 0.03573 -1.86259 D5 -2.75998 -0.00223 0.00000 -0.03765 -0.03766 -2.79764 D6 0.41916 -0.00147 0.00000 -0.00731 -0.00741 0.41175 D7 0.91452 -0.00231 0.00000 -0.03549 -0.03564 0.87888 D8 -1.13168 -0.00093 0.00000 -0.02345 -0.02371 -1.15539 D9 2.96891 -0.00092 0.00000 -0.02601 -0.02631 2.94260 D10 -1.00239 -0.00244 0.00000 -0.03138 -0.03129 -1.03368 D11 -3.04859 -0.00105 0.00000 -0.01934 -0.01936 -3.06795 D12 1.05200 -0.00105 0.00000 -0.02190 -0.02196 1.03003 D13 3.07111 0.00038 0.00000 0.00736 0.00787 3.07898 D14 1.02491 0.00176 0.00000 0.01940 0.01980 1.04471 D15 -1.15768 0.00176 0.00000 0.01684 0.01720 -1.14049 D16 -1.15511 -0.00047 0.00000 -0.00404 -0.00399 -1.15910 D17 0.81780 -0.00023 0.00000 -0.00518 -0.00534 0.81246 D18 3.02134 -0.00148 0.00000 -0.02053 -0.02044 3.00089 D19 0.63404 0.00077 0.00000 0.01476 0.01457 0.64860 D20 2.60695 0.00102 0.00000 0.01362 0.01321 2.62016 D21 -1.47270 -0.00024 0.00000 -0.00173 -0.00189 -1.47459 D22 2.82471 0.00084 0.00000 0.01668 0.01676 2.84147 D23 -1.48557 0.00108 0.00000 0.01554 0.01541 -1.47016 D24 0.71797 -0.00017 0.00000 0.00018 0.00031 0.71828 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 -3.10312 0.00080 0.00000 0.03128 0.03133 -3.07178 D27 3.10312 -0.00080 0.00000 -0.03128 -0.03133 3.07178 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.60485 -0.00157 0.00000 -0.01864 -0.01893 0.58592 D30 2.75998 0.00223 0.00000 0.03765 0.03766 2.79764 D31 -1.20573 -0.00057 0.00000 -0.00555 -0.00547 -1.21121 D32 -2.57429 -0.00233 0.00000 -0.04898 -0.04918 -2.62347 D33 -0.41916 0.00147 0.00000 0.00731 0.00741 -0.41175 D34 1.89832 -0.00132 0.00000 -0.03590 -0.03573 1.86259 D35 -0.91452 0.00231 0.00000 0.03549 0.03564 -0.87888 D36 1.13168 0.00093 0.00000 0.02345 0.02371 1.15539 D37 -2.96891 0.00092 0.00000 0.02601 0.02631 -2.94260 D38 -3.07111 -0.00038 0.00000 -0.00736 -0.00787 -3.07898 D39 -1.02491 -0.00176 0.00000 -0.01940 -0.01980 -1.04471 D40 1.15768 -0.00176 0.00000 -0.01684 -0.01720 1.14049 D41 1.00239 0.00244 0.00000 0.03138 0.03129 1.03368 D42 3.04859 0.00105 0.00000 0.01934 0.01936 3.06795 D43 -1.05200 0.00105 0.00000 0.02190 0.02196 -1.03003 D44 1.15511 0.00047 0.00000 0.00404 0.00399 1.15910 D45 -0.81780 0.00023 0.00000 0.00518 0.00534 -0.81246 D46 -3.02134 0.00148 0.00000 0.02053 0.02044 -3.00089 D47 -0.63404 -0.00077 0.00000 -0.01476 -0.01457 -0.64860 D48 -2.60695 -0.00102 0.00000 -0.01362 -0.01321 -2.62016 D49 1.47270 0.00024 0.00000 0.00173 0.00189 1.47459 D50 -2.82471 -0.00084 0.00000 -0.01668 -0.01676 -2.84147 D51 1.48557 -0.00108 0.00000 -0.01554 -0.01541 1.47016 D52 -0.71797 0.00017 0.00000 -0.00018 -0.00031 -0.71828 D53 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D54 -2.11775 -0.00061 0.00000 -0.00413 -0.00430 -2.12205 D55 2.10366 0.00005 0.00000 0.00447 0.00444 2.10810 D56 2.11775 0.00061 0.00000 0.00413 0.00430 2.12205 D57 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D58 -2.06178 0.00066 0.00000 0.00859 0.00874 -2.05304 D59 -2.10366 -0.00005 0.00000 -0.00447 -0.00444 -2.10810 D60 2.06178 -0.00066 0.00000 -0.00859 -0.00874 2.05304 D61 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D62 2.10995 -0.00058 0.00000 -0.03945 -0.03994 2.07001 D63 -1.02865 -0.00005 0.00000 -0.01826 -0.01825 -1.04690 D64 0.14311 -0.00050 0.00000 -0.03807 -0.03849 0.10463 D65 -2.99548 0.00003 0.00000 -0.01689 -0.01680 -3.01228 D66 -1.94939 -0.00139 0.00000 -0.04918 -0.04946 -1.99884 D67 1.19520 -0.00086 0.00000 -0.02799 -0.02777 1.16743 D68 -2.10995 0.00058 0.00000 0.03945 0.03994 -2.07001 D69 1.02865 0.00005 0.00000 0.01826 0.01825 1.04690 D70 -0.14311 0.00050 0.00000 0.03807 0.03849 -0.10463 D71 2.99548 -0.00003 0.00000 0.01689 0.01680 3.01228 D72 1.94939 0.00139 0.00000 0.04918 0.04946 1.99884 D73 -1.19520 0.00086 0.00000 0.02799 0.02777 -1.16743 D74 0.25265 -0.00273 0.00000 -0.07238 -0.07163 0.18102 D75 -2.88597 -0.00228 0.00000 -0.05161 -0.05196 -2.93794 D76 -0.25265 0.00273 0.00000 0.07238 0.07163 -0.18102 D77 2.88597 0.00228 0.00000 0.05161 0.05196 2.93794 Item Value Threshold Converged? Maximum Force 0.020566 0.000450 NO RMS Force 0.005598 0.000300 NO Maximum Displacement 0.102023 0.001800 NO RMS Displacement 0.022885 0.001200 NO Predicted change in Energy=-7.935628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006725 0.031753 0.003430 2 6 0 -0.007734 0.014771 1.530996 3 6 0 1.270197 0.014771 1.938680 4 6 0 2.153990 0.031753 0.692740 5 6 0 1.266469 0.886059 -0.256380 6 1 0 1.158421 1.920064 0.082306 7 1 0 1.600733 0.881745 -1.304168 8 1 0 3.183149 0.364770 0.841072 9 6 0 2.000599 -1.355722 -0.005708 10 6 0 0.522800 -1.355722 -0.477154 11 6 0 -0.078522 -2.574501 0.206301 12 8 0 0.910907 -3.282762 0.858165 13 6 0 2.095040 -2.574501 0.899709 14 8 0 3.009438 -2.921638 1.594503 15 8 0 -1.226347 -2.921638 0.243206 16 1 0 0.420341 -1.474369 -1.562142 17 1 0 2.712447 -1.474369 -0.830916 18 1 0 1.634229 -0.055494 2.958027 19 1 0 -0.894818 -0.055494 2.151212 20 1 0 -0.931652 0.364770 -0.471629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527660 0.000000 3 C 2.318623 1.341385 0.000000 4 C 2.268002 2.318623 1.527660 0.000000 5 C 1.555108 2.361662 2.361662 1.555108 0.000000 6 H 2.220249 2.662473 2.662473 2.220249 1.093412 7 H 2.239692 3.372976 3.372976 2.239692 1.099823 8 H 3.314791 3.283326 2.233076 1.091820 2.269319 9 C 2.440189 2.876302 2.488450 1.560912 2.372207 10 C 1.560912 2.488450 2.876302 2.440189 2.372207 11 C 2.615124 2.909323 3.394777 3.466020 3.741464 12 O 3.543816 3.488599 3.488599 3.543816 4.329862 13 C 3.466020 3.394777 2.909323 2.615124 3.741464 14 O 4.511238 4.210684 3.430148 3.204292 4.578457 15 O 3.204292 3.430148 4.210684 4.511238 4.578457 16 H 2.214002 3.459521 3.898147 3.218452 2.827112 17 H 3.218452 3.898147 3.459521 2.214002 2.827112 18 H 3.380826 2.176556 1.084677 2.325788 3.369597 19 H 2.325788 1.084677 2.176556 3.380826 3.369597 20 H 1.091820 2.233076 3.283326 3.314791 2.269319 6 7 8 9 10 6 H 0.000000 7 H 1.787752 0.000000 8 H 2.663492 2.715393 0.000000 9 C 3.383458 2.617662 2.252899 0.000000 10 C 3.383458 2.617662 3.431512 1.551178 0.000000 11 C 4.663317 4.128808 4.436299 2.419321 1.521224 12 O 5.266177 4.742854 4.297425 2.376381 2.376381 13 C 4.663317 4.128808 3.134763 1.521224 2.419321 14 O 5.399545 4.985225 3.376139 2.455712 3.595446 15 O 5.399545 4.985225 5.531869 3.595446 2.455712 16 H 3.843325 2.647857 4.097679 2.221211 1.096254 17 H 3.843325 2.647857 2.529730 1.096254 2.221211 18 H 3.521221 4.364155 2.656553 3.257076 3.837491 19 H 3.521221 4.364155 4.303825 3.837491 3.257076 20 H 2.663492 2.715393 4.319117 3.431512 2.252899 11 12 13 14 15 11 C 0.000000 12 O 1.380409 0.000000 13 C 2.281488 1.380409 0.000000 14 O 3.403397 2.253095 1.199736 0.000000 15 O 1.199736 2.253095 3.403397 4.446108 0.000000 16 H 2.141622 3.060854 3.174212 4.331561 2.839974 17 H 3.174212 3.060854 2.141622 2.839974 4.331561 18 H 4.104986 3.917636 3.285486 3.459072 4.875236 19 H 3.285486 3.917636 4.104986 4.875236 3.459072 20 H 3.134763 4.297425 4.436299 5.531869 3.376139 16 17 18 19 20 16 H 0.000000 17 H 2.405918 0.000000 18 H 4.890670 4.187105 0.000000 19 H 4.187105 4.890670 2.654624 0.000000 20 H 2.529730 4.097679 4.303825 2.656553 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.143823 1.371102 1.134001 2 6 0 1.305814 1.238270 0.670693 3 6 0 1.305814 1.238270 -0.670693 4 6 0 -0.143823 1.371102 -1.134001 5 6 0 -0.708263 2.273216 0.000000 6 1 0 -0.271556 3.275631 0.000000 7 1 0 -1.804929 2.356489 0.000000 8 1 0 -0.288237 1.716715 -2.159558 9 6 0 -0.871124 0.037303 -0.775589 10 6 0 -0.871124 0.037303 0.775589 11 6 0 -0.136935 -1.244005 1.140744 12 8 0 0.125965 -1.975521 -0.000000 13 6 0 -0.136935 -1.244005 -1.140744 14 8 0 0.218220 -1.620616 -2.223054 15 8 0 0.218220 -1.620616 2.223054 16 1 0 -1.879911 -0.001140 1.202959 17 1 0 -1.879911 -0.001140 -1.202959 18 1 0 2.157974 1.099711 -1.327312 19 1 0 2.157974 1.099711 1.327312 20 1 0 -0.288237 1.716715 2.159558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4473828 1.1499944 0.8246095 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 721.0961759244 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 8.75D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664018/Gau-528.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.000000 -0.000000 0.003091 Ang= 0.35 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=279620064. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.423105266 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0090 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 -0.001530824 0.006736125 0.001957809 2 6 0.001663505 0.001005298 -0.000413331 3 6 -0.001116821 0.001005298 -0.001300308 4 6 0.000114243 0.006736125 0.002482617 5 6 -0.000090812 -0.001469369 0.000284660 6 1 -0.000216074 -0.000029691 0.000677306 7 1 -0.000530385 -0.001018127 0.001662548 8 1 0.000051142 -0.002303376 -0.000509007 9 6 -0.002401240 -0.005960777 -0.003702804 10 6 0.004101924 -0.005960777 -0.001628169 11 6 -0.011074883 0.005003884 -0.003916814 12 8 -0.001618413 -0.004287163 0.005073089 13 6 0.011297091 0.005003884 0.003220278 14 8 -0.001343311 -0.000977255 -0.003070071 15 8 0.002873025 -0.000977255 -0.001724978 16 1 -0.001244138 0.000786373 0.000973172 17 1 0.000450725 0.000786373 0.001513866 18 1 0.000607694 -0.000888097 -0.000431541 19 1 -0.000245520 -0.000888097 -0.000703733 20 1 0.000253073 -0.002303376 -0.000444587 ------------------------------------------------------------------- Cartesian Forces: Max 0.011297091 RMS 0.003278907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006915610 RMS 0.001250312 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.11D-03 DEPred=-7.94D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3977D-01 Trust test= 1.02D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00895 0.00966 0.01212 0.01513 Eigenvalues --- 0.01627 0.01632 0.01898 0.02907 0.02982 Eigenvalues --- 0.03893 0.04239 0.04298 0.04720 0.04752 Eigenvalues --- 0.05346 0.05356 0.05569 0.05814 0.06678 Eigenvalues --- 0.07007 0.07270 0.07591 0.09371 0.11442 Eigenvalues --- 0.12967 0.15851 0.15916 0.16289 0.19907 Eigenvalues --- 0.23344 0.23614 0.24145 0.24992 0.25816 Eigenvalues --- 0.26070 0.27400 0.27908 0.29816 0.31018 Eigenvalues --- 0.31108 0.31771 0.31900 0.31917 0.31967 Eigenvalues --- 0.32027 0.32888 0.33459 0.34177 0.45333 Eigenvalues --- 0.50157 0.50778 0.98675 0.99722 RFO step: Lambda=-1.84946706D-03 EMin= 4.81007191D-03 Quartic linear search produced a step of 0.13436. Iteration 1 RMS(Cart)= 0.01943973 RMS(Int)= 0.00076084 Iteration 2 RMS(Cart)= 0.00084981 RMS(Int)= 0.00016133 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00016132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016132 ClnCor: largest displacement from symmetrization is 5.24D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88686 -0.00117 0.00420 -0.00594 -0.00173 2.88513 R2 2.93873 -0.00151 0.00213 -0.00546 -0.00334 2.93539 R3 2.94970 0.00366 0.00491 0.01243 0.01734 2.96703 R4 2.06324 -0.00072 -0.00601 -0.00037 -0.00638 2.05687 R5 2.53485 -0.00016 0.00067 -0.00095 -0.00025 2.53460 R6 2.04974 -0.00014 -0.00441 0.00109 -0.00331 2.04643 R7 2.88686 -0.00117 0.00420 -0.00594 -0.00173 2.88513 R8 2.04974 -0.00014 -0.00441 0.00109 -0.00331 2.04643 R9 2.93873 -0.00151 0.00213 -0.00546 -0.00334 2.93539 R10 2.06324 -0.00072 -0.00601 -0.00037 -0.00638 2.05687 R11 2.94970 0.00366 0.00491 0.01243 0.01734 2.96703 R12 2.06625 0.00020 -0.00605 0.00290 -0.00316 2.06309 R13 2.07836 -0.00174 -0.00415 -0.00461 -0.00877 2.06960 R14 2.93130 0.00098 0.00221 -0.00343 -0.00128 2.93002 R15 2.87470 -0.00085 0.00269 -0.00521 -0.00252 2.87218 R16 2.07162 -0.00093 -0.00519 -0.00141 -0.00660 2.06502 R17 2.87470 -0.00085 0.00269 -0.00521 -0.00252 2.87218 R18 2.07162 -0.00093 -0.00519 -0.00141 -0.00660 2.06502 R19 2.60860 0.00692 0.00387 0.01611 0.02001 2.62860 R20 2.26717 -0.00252 -0.00273 -0.00195 -0.00468 2.26249 R21 2.60860 0.00692 0.00387 0.01611 0.02001 2.62860 R22 2.26717 -0.00252 -0.00273 -0.00195 -0.00468 2.26249 A1 1.74539 -0.00062 0.00338 -0.00467 -0.00132 1.74407 A2 1.87361 -0.00019 -0.00074 -0.00379 -0.00454 1.86908 A3 2.02407 0.00075 0.00115 0.00703 0.00780 2.03187 A4 1.73061 0.00043 -0.00265 0.00356 0.00087 1.73148 A5 2.04128 0.00070 0.00373 0.01356 0.01717 2.05845 A6 2.00925 -0.00108 -0.00435 -0.01535 -0.01958 1.98967 A7 1.87893 0.00017 -0.00009 0.00113 0.00103 1.87996 A8 2.18099 -0.00084 -0.00049 -0.00633 -0.00707 2.17392 A9 2.22101 0.00065 0.00037 0.00340 0.00349 2.22450 A10 1.87893 0.00017 -0.00009 0.00113 0.00103 1.87996 A11 2.22101 0.00065 0.00037 0.00340 0.00349 2.22450 A12 2.18099 -0.00084 -0.00049 -0.00633 -0.00707 2.17392 A13 1.74539 -0.00062 0.00338 -0.00467 -0.00132 1.74407 A14 2.02407 0.00075 0.00115 0.00703 0.00780 2.03187 A15 1.87361 -0.00019 -0.00074 -0.00379 -0.00454 1.86908 A16 2.04128 0.00070 0.00373 0.01356 0.01717 2.05845 A17 1.73061 0.00043 -0.00265 0.00356 0.00087 1.73148 A18 2.00925 -0.00108 -0.00435 -0.01535 -0.01958 1.98967 A19 1.63434 0.00112 -0.00019 0.00480 0.00460 1.63893 A20 1.96801 -0.00018 -0.00107 -0.00091 -0.00196 1.96606 A21 1.98869 -0.00076 0.00094 -0.00589 -0.00497 1.98372 A22 1.96801 -0.00018 -0.00107 -0.00091 -0.00196 1.96606 A23 1.98869 -0.00076 0.00094 -0.00589 -0.00497 1.98372 A24 1.90587 0.00071 0.00034 0.00763 0.00797 1.91384 A25 1.80248 -0.00046 -0.00031 -0.00010 -0.00040 1.80208 A26 2.02610 -0.00127 0.00074 -0.00814 -0.00735 2.01876 A27 1.94897 0.00030 -0.00026 -0.00649 -0.00676 1.94220 A28 1.81320 0.00197 -0.00028 0.00863 0.00835 1.82155 A29 1.97126 -0.00008 0.00212 0.00738 0.00944 1.98071 A30 1.89759 -0.00036 -0.00174 0.00041 -0.00146 1.89613 A31 1.80248 -0.00046 -0.00031 -0.00010 -0.00040 1.80208 A32 2.02610 -0.00127 0.00074 -0.00814 -0.00735 2.01876 A33 1.94897 0.00030 -0.00026 -0.00649 -0.00676 1.94220 A34 1.81320 0.00197 -0.00028 0.00863 0.00835 1.82155 A35 1.97126 -0.00008 0.00212 0.00738 0.00944 1.98071 A36 1.89759 -0.00036 -0.00174 0.00041 -0.00146 1.89613 A37 1.91761 -0.00196 0.00293 -0.01033 -0.00808 1.90954 A38 2.24442 0.00161 0.00603 0.00580 0.01124 2.25566 A39 2.12089 0.00036 -0.00899 0.00597 -0.00359 2.11730 A40 1.94530 0.00011 -0.00308 0.01062 0.00741 1.95271 A41 1.91761 -0.00196 0.00293 -0.01033 -0.00808 1.90954 A42 2.24442 0.00161 0.00603 0.00580 0.01124 2.25566 A43 2.12089 0.00036 -0.00899 0.00597 -0.00359 2.11730 D1 -0.58592 0.00035 0.00254 0.00014 0.00274 -0.58317 D2 2.62347 0.00061 0.00661 0.02690 0.03349 2.65696 D3 1.21121 0.00053 0.00074 0.00134 0.00207 1.21328 D4 -1.86259 0.00080 0.00480 0.02809 0.03281 -1.82977 D5 -2.79764 -0.00051 -0.00506 -0.01754 -0.02264 -2.82029 D6 0.41175 -0.00025 -0.00100 0.00921 0.00810 0.41985 D7 0.87888 0.00002 -0.00479 0.00239 -0.00243 0.87645 D8 -1.15539 -0.00029 -0.00319 0.00127 -0.00199 -1.15738 D9 2.94260 -0.00048 -0.00353 -0.00356 -0.00716 2.93544 D10 -1.03368 0.00027 -0.00420 0.00656 0.00239 -1.03129 D11 -3.06795 -0.00004 -0.00260 0.00543 0.00284 -3.06512 D12 1.03003 -0.00023 -0.00295 0.00061 -0.00234 1.02770 D13 3.07898 0.00092 0.00106 0.01574 0.01690 3.09588 D14 1.04471 0.00061 0.00266 0.01461 0.01735 1.06206 D15 -1.14049 0.00042 0.00231 0.00979 0.01217 -1.12831 D16 -1.15910 -0.00009 -0.00054 -0.00027 -0.00081 -1.15991 D17 0.81246 0.00141 -0.00072 0.00630 0.00558 0.81804 D18 3.00089 0.00012 -0.00275 -0.00564 -0.00832 2.99258 D19 0.64860 -0.00065 0.00196 -0.00492 -0.00301 0.64560 D20 2.62016 0.00085 0.00177 0.00165 0.00338 2.62354 D21 -1.47459 -0.00044 -0.00025 -0.01030 -0.01052 -1.48511 D22 2.84147 -0.00008 0.00225 0.00599 0.00816 2.84963 D23 -1.47016 0.00143 0.00207 0.01256 0.01455 -1.45561 D24 0.71828 0.00013 0.00004 0.00061 0.00065 0.71893 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.07178 0.00035 0.00421 0.02804 0.03244 -3.03935 D27 3.07178 -0.00035 -0.00421 -0.02804 -0.03244 3.03935 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.58592 -0.00035 -0.00254 -0.00014 -0.00274 0.58317 D30 2.79764 0.00051 0.00506 0.01754 0.02264 2.82029 D31 -1.21121 -0.00053 -0.00074 -0.00134 -0.00207 -1.21328 D32 -2.62347 -0.00061 -0.00661 -0.02690 -0.03349 -2.65696 D33 -0.41175 0.00025 0.00100 -0.00921 -0.00810 -0.41985 D34 1.86259 -0.00080 -0.00480 -0.02809 -0.03281 1.82977 D35 -0.87888 -0.00002 0.00479 -0.00239 0.00243 -0.87645 D36 1.15539 0.00029 0.00319 -0.00127 0.00199 1.15738 D37 -2.94260 0.00048 0.00353 0.00356 0.00716 -2.93544 D38 -3.07898 -0.00092 -0.00106 -0.01574 -0.01690 -3.09588 D39 -1.04471 -0.00061 -0.00266 -0.01461 -0.01735 -1.06206 D40 1.14049 -0.00042 -0.00231 -0.00979 -0.01217 1.12831 D41 1.03368 -0.00027 0.00420 -0.00656 -0.00239 1.03129 D42 3.06795 0.00004 0.00260 -0.00543 -0.00284 3.06512 D43 -1.03003 0.00023 0.00295 -0.00061 0.00234 -1.02770 D44 1.15910 0.00009 0.00054 0.00027 0.00081 1.15991 D45 -0.81246 -0.00141 0.00072 -0.00630 -0.00558 -0.81804 D46 -3.00089 -0.00012 0.00275 0.00564 0.00832 -2.99258 D47 -0.64860 0.00065 -0.00196 0.00492 0.00301 -0.64560 D48 -2.62016 -0.00085 -0.00177 -0.00165 -0.00338 -2.62354 D49 1.47459 0.00044 0.00025 0.01030 0.01052 1.48511 D50 -2.84147 0.00008 -0.00225 -0.00599 -0.00816 -2.84963 D51 1.47016 -0.00143 -0.00207 -0.01256 -0.01455 1.45561 D52 -0.71828 -0.00013 -0.00004 -0.00061 -0.00065 -0.71893 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D54 -2.12205 0.00077 -0.00058 0.00542 0.00479 -2.11725 D55 2.10810 0.00004 0.00060 -0.00401 -0.00344 2.10466 D56 2.12205 -0.00077 0.00058 -0.00542 -0.00479 2.11725 D57 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D58 -2.05304 -0.00073 0.00117 -0.00943 -0.00824 -2.06128 D59 -2.10810 -0.00004 -0.00060 0.00401 0.00344 -2.10466 D60 2.05304 0.00073 -0.00117 0.00943 0.00824 2.06128 D61 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 2.07001 -0.00031 -0.00537 -0.02006 -0.02556 2.04445 D63 -1.04690 -0.00069 -0.00245 -0.08791 -0.09051 -1.13741 D64 0.10463 -0.00041 -0.00517 -0.02156 -0.02684 0.07778 D65 -3.01228 -0.00080 -0.00226 -0.08941 -0.09180 -3.10408 D66 -1.99884 -0.00121 -0.00665 -0.03500 -0.04169 -2.04053 D67 1.16743 -0.00160 -0.00373 -0.10285 -0.10664 1.06079 D68 -2.07001 0.00031 0.00537 0.02006 0.02556 -2.04445 D69 1.04690 0.00069 0.00245 0.08791 0.09051 1.13741 D70 -0.10463 0.00041 0.00517 0.02156 0.02684 -0.07778 D71 3.01228 0.00080 0.00226 0.08941 0.09180 3.10408 D72 1.99884 0.00121 0.00665 0.03500 0.04169 2.04053 D73 -1.16743 0.00160 0.00373 0.10285 0.10664 -1.06079 D74 0.18102 -0.00078 -0.00962 -0.03654 -0.04621 0.13481 D75 -2.93794 -0.00116 -0.00698 -0.09877 -0.10535 -3.04328 D76 -0.18102 0.00078 0.00962 0.03654 0.04621 -0.13481 D77 2.93794 0.00116 0.00698 0.09877 0.10535 3.04328 Item Value Threshold Converged? Maximum Force 0.006916 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.099566 0.001800 NO RMS Displacement 0.019313 0.001200 NO Predicted change in Energy=-1.142340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007945 0.043800 0.003463 2 6 0 -0.007389 0.028698 1.530134 3 6 0 1.270415 0.028698 1.937778 4 6 0 2.154966 0.043800 0.693473 5 6 0 1.266480 0.893019 -0.256417 6 1 0 1.159123 1.926039 0.080104 7 1 0 1.599307 0.878164 -1.299697 8 1 0 3.188407 0.353496 0.837703 9 6 0 1.998668 -1.355760 -0.000767 10 6 0 0.521513 -1.355760 -0.472008 11 6 0 -0.094495 -2.561749 0.218061 12 8 0 0.894099 -3.252832 0.910853 13 6 0 2.101252 -2.561749 0.918546 14 8 0 3.038989 -2.954399 1.550926 15 8 0 -1.225202 -2.954399 0.190566 16 1 0 0.409018 -1.476238 -1.552267 17 1 0 2.715960 -1.476238 -0.816308 18 1 0 1.638204 -0.067921 2.951741 19 1 0 -0.894419 -0.067921 2.143785 20 1 0 -0.933988 0.353496 -0.477420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526746 0.000000 3 C 2.318622 1.341252 0.000000 4 C 2.270307 2.318622 1.526746 0.000000 5 C 1.553341 2.358295 2.358295 1.553341 0.000000 6 H 2.216020 2.657675 2.657675 2.216020 1.091742 7 H 2.231064 3.363184 3.363184 2.231064 1.095184 8 H 3.317911 3.286041 2.234805 1.088446 2.276398 9 C 2.446484 2.878306 2.490990 1.570085 2.378753 10 C 1.570085 2.490990 2.878306 2.446484 2.378753 11 C 2.615804 2.905088 3.395706 3.474906 3.743368 12 O 3.536216 3.458992 3.458992 3.536216 4.323109 13 C 3.474906 3.395706 2.905088 2.615804 3.743368 14 O 4.546169 4.263769 3.489467 3.241284 4.605530 15 O 3.241284 3.489467 4.263769 4.546169 4.605530 16 H 2.214649 3.455346 3.897082 3.225243 2.833346 17 H 3.225243 3.897082 3.455346 2.214649 2.833346 18 H 3.378555 2.176759 1.082925 2.319331 3.369549 19 H 2.319331 1.082925 2.176759 3.378555 3.369549 20 H 1.088446 2.234805 3.286041 3.317911 2.276398 6 7 8 9 10 6 H 0.000000 7 H 1.787640 0.000000 8 H 2.676722 2.714590 0.000000 9 C 3.388448 2.614790 2.245009 0.000000 10 C 3.388448 2.614790 3.427715 1.550502 0.000000 11 C 4.661633 4.123778 4.433966 2.425618 1.519891 12 O 5.251769 4.738035 4.274903 2.376974 2.376974 13 C 4.661633 4.123778 3.112409 1.519891 2.425618 14 O 5.432852 4.988714 3.387208 2.458793 3.603553 15 O 5.432852 4.988714 5.553459 3.603553 2.458793 16 H 3.847438 2.650242 4.096936 2.224557 1.092762 17 H 3.847438 2.650242 2.511351 1.092762 2.224557 18 H 3.528695 4.355607 2.655160 3.241260 3.824603 19 H 3.528695 4.355607 4.307309 3.824603 3.241260 20 H 2.676722 2.714590 4.327088 3.427715 2.245009 11 12 13 14 15 11 C 0.000000 12 O 1.390997 0.000000 13 C 2.304774 1.390997 0.000000 14 O 3.427743 2.258166 1.197259 0.000000 15 O 1.197259 2.258166 3.427743 4.475925 0.000000 16 H 2.136801 3.075475 3.185421 4.327992 2.809467 17 H 3.185421 3.075475 2.136801 2.809467 4.327992 18 H 4.085882 3.855201 3.250765 3.500891 4.914768 19 H 3.250765 3.855201 4.085882 4.914768 3.500891 20 H 3.112409 4.274903 4.433966 5.553459 3.387208 16 17 18 19 20 16 H 0.000000 17 H 2.421490 0.000000 18 H 4.876509 4.164505 0.000000 19 H 4.164505 4.876509 2.658378 0.000000 20 H 2.511351 4.096936 4.307309 2.655160 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.144385 1.380659 1.135154 2 6 0 1.304364 1.253014 0.670626 3 6 0 1.304364 1.253014 -0.670626 4 6 0 -0.144385 1.380659 -1.135154 5 6 0 -0.711654 2.276483 0.000000 6 1 0 -0.279509 3.279056 0.000000 7 1 0 -1.804601 2.346452 0.000000 8 1 0 -0.296563 1.703103 -2.163544 9 6 0 -0.864789 0.032825 -0.775251 10 6 0 -0.864789 0.032825 0.775251 11 6 0 -0.116043 -1.234934 1.152387 12 8 0 0.188934 -1.951780 -0.000000 13 6 0 -0.116043 -1.234934 -1.152387 14 8 0 0.170066 -1.650983 -2.237963 15 8 0 0.170066 -1.650983 2.237963 16 1 0 -1.866097 -0.010262 1.210745 17 1 0 -1.866097 -0.010262 -1.210745 18 1 0 2.148536 1.090554 -1.329189 19 1 0 2.148536 1.090554 1.329189 20 1 0 -0.296563 1.703103 2.163544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4390411 1.1452858 0.8171683 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.8797257531 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 8.76D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664018/Gau-528.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000778 Ang= -0.09 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=279620064. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.424214936 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0090 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 0.002027434 0.002211994 0.002807194 2 6 0.001451430 -0.000128045 -0.001540580 3 6 -0.000291134 -0.000128045 -0.002096492 4 6 -0.003278527 0.002211994 0.001114490 5 6 -0.000220050 -0.002197151 0.000689771 6 1 -0.000152877 0.001171946 0.000479210 7 1 0.000348077 -0.000122472 -0.001091084 8 1 0.001431435 0.000239606 -0.000070440 9 6 -0.004042950 -0.001721541 0.000734779 10 6 0.002870525 -0.001721541 0.002940312 11 6 0.000908748 -0.001869780 -0.005368505 12 8 -0.001660407 0.001589678 0.005204723 13 6 0.002368048 -0.001869780 -0.004902960 14 8 0.000080054 0.000866340 0.000892187 15 8 -0.000581931 0.000866340 0.000681001 16 1 -0.000893098 0.000353319 -0.001032018 17 1 0.001325746 0.000353319 -0.000324164 18 1 0.000442362 -0.000172893 0.001115612 19 1 -0.001006690 -0.000172893 0.000653337 20 1 -0.001126193 0.000239606 -0.000886372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005368505 RMS 0.001842398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961040 RMS 0.000618771 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-03 DEPred=-1.14D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 8.4853D-01 9.6634D-01 Trust test= 9.71D-01 RLast= 3.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00478 0.00737 0.00963 0.01219 0.01593 Eigenvalues --- 0.01628 0.01794 0.01913 0.02977 0.02997 Eigenvalues --- 0.03861 0.04323 0.04344 0.04519 0.04783 Eigenvalues --- 0.05315 0.05369 0.05539 0.05775 0.06670 Eigenvalues --- 0.06999 0.07321 0.07613 0.09349 0.11644 Eigenvalues --- 0.12997 0.15716 0.15852 0.16312 0.19864 Eigenvalues --- 0.22944 0.23600 0.24188 0.24978 0.25885 Eigenvalues --- 0.26266 0.26714 0.27912 0.29872 0.31023 Eigenvalues --- 0.31220 0.31880 0.31900 0.31967 0.32025 Eigenvalues --- 0.32027 0.33095 0.33459 0.37150 0.43911 Eigenvalues --- 0.50235 0.50916 0.98949 0.99722 RFO step: Lambda=-1.70178441D-03 EMin= 4.77806554D-03 Quartic linear search produced a step of 0.07280. Iteration 1 RMS(Cart)= 0.02277823 RMS(Int)= 0.00185418 Iteration 2 RMS(Cart)= 0.00142630 RMS(Int)= 0.00073141 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00073140 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073140 ClnCor: largest displacement from symmetrization is 8.06D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88513 -0.00109 -0.00013 -0.00303 -0.00321 2.88192 R2 2.93539 -0.00114 -0.00024 -0.00580 -0.00572 2.92967 R3 2.96703 0.00169 0.00126 0.02062 0.02182 2.98885 R4 2.05687 0.00142 -0.00046 -0.00263 -0.00310 2.05377 R5 2.53460 -0.00069 -0.00002 -0.00135 -0.00153 2.53307 R6 2.04643 0.00121 -0.00024 -0.00060 -0.00084 2.04559 R7 2.88513 -0.00109 -0.00013 -0.00303 -0.00321 2.88192 R8 2.04643 0.00121 -0.00024 -0.00060 -0.00084 2.04559 R9 2.93539 -0.00114 -0.00024 -0.00580 -0.00572 2.92967 R10 2.05687 0.00142 -0.00046 -0.00263 -0.00310 2.05377 R11 2.96703 0.00169 0.00126 0.02062 0.02182 2.98885 R12 2.06309 0.00127 -0.00023 -0.00085 -0.00108 2.06201 R13 2.06960 0.00115 -0.00064 -0.00432 -0.00496 2.06464 R14 2.93002 -0.00196 -0.00009 -0.00789 -0.00822 2.92181 R15 2.87218 -0.00078 -0.00018 -0.00348 -0.00365 2.86853 R16 2.06502 0.00107 -0.00048 -0.00351 -0.00399 2.06103 R17 2.87218 -0.00078 -0.00018 -0.00348 -0.00365 2.86853 R18 2.06502 0.00107 -0.00048 -0.00351 -0.00399 2.06103 R19 2.62860 0.00098 0.00146 0.01850 0.01991 2.64852 R20 2.26249 0.00025 -0.00034 -0.00427 -0.00461 2.25789 R21 2.62860 0.00098 0.00146 0.01850 0.01991 2.64852 R22 2.26249 0.00025 -0.00034 -0.00427 -0.00461 2.25789 A1 1.74407 0.00029 -0.00010 0.00483 0.00468 1.74874 A2 1.86908 -0.00014 -0.00033 -0.00458 -0.00484 1.86424 A3 2.03187 0.00008 0.00057 0.00704 0.00722 2.03909 A4 1.73148 0.00014 0.00006 -0.00072 -0.00083 1.73065 A5 2.05845 -0.00017 0.00125 0.01228 0.01361 2.07207 A6 1.98967 -0.00017 -0.00143 -0.01825 -0.01956 1.97012 A7 1.87996 -0.00011 0.00007 -0.00063 -0.00046 1.87950 A8 2.17392 0.00002 -0.00051 -0.00490 -0.00562 2.16830 A9 2.22450 0.00010 0.00025 0.00331 0.00331 2.22781 A10 1.87996 -0.00011 0.00007 -0.00063 -0.00046 1.87950 A11 2.22450 0.00010 0.00025 0.00331 0.00331 2.22781 A12 2.17392 0.00002 -0.00051 -0.00490 -0.00562 2.16830 A13 1.74407 0.00029 -0.00010 0.00483 0.00468 1.74874 A14 2.03187 0.00008 0.00057 0.00704 0.00722 2.03909 A15 1.86908 -0.00014 -0.00033 -0.00458 -0.00484 1.86424 A16 2.05845 -0.00017 0.00125 0.01228 0.01361 2.07207 A17 1.73148 0.00014 0.00006 -0.00072 -0.00083 1.73065 A18 1.98967 -0.00017 -0.00143 -0.01825 -0.01956 1.97012 A19 1.63893 -0.00016 0.00033 0.00092 0.00117 1.64011 A20 1.96606 -0.00001 -0.00014 -0.00173 -0.00189 1.96416 A21 1.98372 0.00006 -0.00036 -0.00290 -0.00319 1.98053 A22 1.96606 -0.00001 -0.00014 -0.00173 -0.00189 1.96416 A23 1.98372 0.00006 -0.00036 -0.00290 -0.00319 1.98053 A24 1.91384 0.00003 0.00058 0.00694 0.00751 1.92135 A25 1.80208 -0.00014 -0.00003 -0.00142 -0.00134 1.80074 A26 2.01876 -0.00024 -0.00053 -0.00749 -0.00741 2.01135 A27 1.94220 -0.00016 -0.00049 -0.01026 -0.01102 1.93119 A28 1.82155 0.00048 0.00061 0.00905 0.00859 1.83014 A29 1.98071 0.00018 0.00069 0.01402 0.01495 1.99566 A30 1.89613 -0.00007 -0.00011 -0.00165 -0.00170 1.89443 A31 1.80208 -0.00014 -0.00003 -0.00142 -0.00134 1.80074 A32 2.01876 -0.00024 -0.00053 -0.00749 -0.00741 2.01135 A33 1.94220 -0.00016 -0.00049 -0.01026 -0.01102 1.93119 A34 1.82155 0.00048 0.00061 0.00905 0.00859 1.83014 A35 1.98071 0.00018 0.00069 0.01402 0.01495 1.99566 A36 1.89613 -0.00007 -0.00011 -0.00165 -0.00170 1.89443 A37 1.90954 0.00011 -0.00059 -0.00018 -0.00557 1.90396 A38 2.25566 -0.00046 0.00082 0.00894 0.00908 2.26474 A39 2.11730 0.00041 -0.00026 -0.00451 -0.00539 2.11190 A40 1.95271 -0.00090 0.00054 0.00686 0.00316 1.95587 A41 1.90954 0.00011 -0.00059 -0.00018 -0.00557 1.90396 A42 2.25566 -0.00046 0.00082 0.00894 0.00908 2.26474 A43 2.11730 0.00041 -0.00026 -0.00451 -0.00539 2.11190 D1 -0.58317 0.00005 0.00020 0.00419 0.00439 -0.57879 D2 2.65696 0.00000 0.00244 0.02669 0.02918 2.68614 D3 1.21328 0.00027 0.00015 0.00399 0.00392 1.21720 D4 -1.82977 0.00022 0.00239 0.02649 0.02871 -1.80106 D5 -2.82029 -0.00001 -0.00165 -0.01949 -0.02136 -2.84165 D6 0.41985 -0.00006 0.00059 0.00301 0.00343 0.42328 D7 0.87645 -0.00015 -0.00018 -0.00679 -0.00704 0.86941 D8 -1.15738 -0.00006 -0.00014 -0.00482 -0.00497 -1.16235 D9 2.93544 -0.00014 -0.00052 -0.01049 -0.01103 2.92442 D10 -1.03129 -0.00011 0.00017 -0.00298 -0.00289 -1.03418 D11 -3.06512 -0.00002 0.00021 -0.00101 -0.00082 -3.06593 D12 1.02770 -0.00010 -0.00017 -0.00667 -0.00687 1.02083 D13 3.09588 0.00008 0.00123 0.01379 0.01496 3.11085 D14 1.06206 0.00017 0.00126 0.01576 0.01704 1.07910 D15 -1.12831 0.00009 0.00089 0.01010 0.01098 -1.11733 D16 -1.15991 -0.00024 -0.00006 -0.00311 -0.00297 -1.16288 D17 0.81804 0.00013 0.00041 0.00341 0.00308 0.82112 D18 2.99258 -0.00029 -0.00061 -0.01362 -0.01423 2.97835 D19 0.64560 0.00009 -0.00022 0.00072 0.00059 0.64619 D20 2.62354 0.00046 0.00025 0.00724 0.00664 2.63018 D21 -1.48511 0.00004 -0.00077 -0.00979 -0.01067 -1.49578 D22 2.84963 -0.00010 0.00059 0.00553 0.00630 2.85593 D23 -1.45561 0.00027 0.00106 0.01205 0.01235 -1.44326 D24 0.71893 -0.00015 0.00005 -0.00498 -0.00496 0.71396 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.03935 -0.00004 0.00236 0.02396 0.02655 -3.01279 D27 3.03935 0.00004 -0.00236 -0.02396 -0.02655 3.01279 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.58317 -0.00005 -0.00020 -0.00419 -0.00439 0.57879 D30 2.82029 0.00001 0.00165 0.01949 0.02136 2.84165 D31 -1.21328 -0.00027 -0.00015 -0.00399 -0.00392 -1.21720 D32 -2.65696 -0.00000 -0.00244 -0.02669 -0.02918 -2.68614 D33 -0.41985 0.00006 -0.00059 -0.00301 -0.00343 -0.42328 D34 1.82977 -0.00022 -0.00239 -0.02649 -0.02871 1.80106 D35 -0.87645 0.00015 0.00018 0.00679 0.00704 -0.86941 D36 1.15738 0.00006 0.00014 0.00482 0.00497 1.16235 D37 -2.93544 0.00014 0.00052 0.01049 0.01103 -2.92442 D38 -3.09588 -0.00008 -0.00123 -0.01379 -0.01496 -3.11085 D39 -1.06206 -0.00017 -0.00126 -0.01576 -0.01704 -1.07910 D40 1.12831 -0.00009 -0.00089 -0.01010 -0.01098 1.11733 D41 1.03129 0.00011 -0.00017 0.00298 0.00289 1.03418 D42 3.06512 0.00002 -0.00021 0.00101 0.00082 3.06593 D43 -1.02770 0.00010 0.00017 0.00667 0.00687 -1.02083 D44 1.15991 0.00024 0.00006 0.00311 0.00297 1.16288 D45 -0.81804 -0.00013 -0.00041 -0.00341 -0.00308 -0.82112 D46 -2.99258 0.00029 0.00061 0.01362 0.01423 -2.97835 D47 -0.64560 -0.00009 0.00022 -0.00072 -0.00059 -0.64619 D48 -2.62354 -0.00046 -0.00025 -0.00724 -0.00664 -2.63018 D49 1.48511 -0.00004 0.00077 0.00979 0.01067 1.49578 D50 -2.84963 0.00010 -0.00059 -0.00553 -0.00630 -2.85593 D51 1.45561 -0.00027 -0.00106 -0.01205 -0.01235 1.44326 D52 -0.71893 0.00015 -0.00005 0.00498 0.00496 -0.71396 D53 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D54 -2.11725 0.00013 0.00035 0.00511 0.00519 -2.11206 D55 2.10466 -0.00018 -0.00025 -0.00592 -0.00631 2.09834 D56 2.11725 -0.00013 -0.00035 -0.00511 -0.00519 2.11206 D57 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D58 -2.06128 -0.00031 -0.00060 -0.01103 -0.01150 -2.07278 D59 -2.10466 0.00018 0.00025 0.00592 0.00631 -2.09834 D60 2.06128 0.00031 0.00060 0.01103 0.01150 2.07278 D61 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D62 2.04445 -0.00102 -0.00186 -0.09603 -0.09815 1.94630 D63 -1.13741 0.00089 -0.00659 0.02679 0.02011 -1.11730 D64 0.07778 -0.00103 -0.00195 -0.09642 -0.09834 -0.02055 D65 -3.10408 0.00087 -0.00668 0.02640 0.01992 -3.08416 D66 -2.04053 -0.00147 -0.00303 -0.11697 -0.11984 -2.16037 D67 1.06079 0.00043 -0.00776 0.00585 -0.00158 1.05921 D68 -2.04445 0.00102 0.00186 0.09603 0.09815 -1.94630 D69 1.13741 -0.00089 0.00659 -0.02679 -0.02011 1.11730 D70 -0.07778 0.00103 0.00195 0.09642 0.09834 0.02055 D71 3.10408 -0.00087 0.00668 -0.02640 -0.01992 3.08416 D72 2.04053 0.00147 0.00303 0.11697 0.11984 2.16037 D73 -1.06079 -0.00043 0.00776 -0.00585 0.00158 -1.05921 D74 0.13481 -0.00191 -0.00336 -0.16742 -0.17038 -0.03556 D75 -3.04328 -0.00020 -0.00767 -0.05572 -0.06394 -3.10722 D76 -0.13481 0.00191 0.00336 0.16742 0.17038 0.03556 D77 3.04328 0.00020 0.00767 0.05572 0.06394 3.10722 Item Value Threshold Converged? Maximum Force 0.001961 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.175994 0.001800 NO RMS Displacement 0.022714 0.001200 NO Predicted change in Energy=-9.836918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005810 0.049198 0.002006 2 6 0 -0.005885 0.018959 1.526755 3 6 0 1.271146 0.018959 1.934152 4 6 0 2.154069 0.049198 0.691049 5 6 0 1.266216 0.897178 -0.255587 6 1 0 1.157606 1.928172 0.084861 7 1 0 1.598228 0.878715 -1.296314 8 1 0 3.191670 0.339550 0.833270 9 6 0 2.000462 -1.358463 -0.013541 10 6 0 0.527449 -1.358463 -0.483461 11 6 0 -0.099575 -2.559424 0.201181 12 8 0 0.864388 -3.184389 1.003985 13 6 0 2.115169 -2.559424 0.907727 14 8 0 3.045242 -2.941240 1.553310 15 8 0 -1.231681 -2.941240 0.188889 16 1 0 0.399341 -1.467496 -1.561059 17 1 0 2.728940 -1.467496 -0.817872 18 1 0 1.643407 -0.108800 2.942546 19 1 0 -0.893336 -0.108800 2.133277 20 1 0 -0.934081 0.339550 -0.482924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525048 0.000000 3 C 2.316186 1.340441 0.000000 4 C 2.267125 2.316186 1.525048 0.000000 5 C 1.550314 2.359291 2.359291 1.550314 0.000000 6 H 2.211549 2.660426 2.660426 2.211549 1.091169 7 H 2.224112 3.358880 3.358880 2.224112 1.092559 8 H 3.316502 3.287562 2.236769 1.086807 2.281213 9 C 2.450893 2.880144 2.494535 1.581629 2.384454 10 C 1.581629 2.494535 2.880144 2.450893 2.384454 11 C 2.617894 2.900686 3.395604 3.481923 3.744612 12 O 3.495324 3.360372 3.360372 3.495324 4.290359 13 C 3.481923 3.395604 2.900686 2.617894 3.744612 14 O 4.545127 4.251219 3.472065 3.237345 4.601141 15 O 3.237345 3.472065 4.251219 4.545127 4.601141 16 H 2.215329 3.450848 3.896934 3.232866 2.836797 17 H 3.232866 3.896934 3.450848 2.215329 2.836797 18 H 3.375153 2.177373 1.082478 2.314083 3.373770 19 H 2.314083 1.082478 2.177373 3.375153 3.373770 20 H 1.086807 2.236769 3.287562 3.316502 2.281213 6 7 8 9 10 6 H 0.000000 7 H 1.789735 0.000000 8 H 2.687239 2.713833 0.000000 9 C 3.394416 2.610031 2.240383 0.000000 10 C 3.394416 2.610031 3.422734 1.546154 0.000000 11 C 4.661819 4.116531 4.431239 2.428696 1.517959 12 O 5.202793 4.726385 4.226528 2.379082 2.379082 13 C 4.661819 4.116531 3.093291 1.517959 2.428696 14 O 5.425006 4.980589 3.362065 2.460036 3.604567 15 O 5.425006 4.980589 5.544804 3.604567 2.460036 16 H 3.848972 2.648042 4.098211 2.229414 1.090650 17 H 3.848972 2.648042 2.491146 1.090650 2.229414 18 H 3.542828 4.352605 2.654654 3.229180 3.813731 19 H 3.542828 4.352605 4.310256 3.813731 3.229180 20 H 2.687239 2.713833 4.330611 3.422734 2.240383 11 12 13 14 15 11 C 0.000000 12 O 1.401535 0.000000 13 C 2.324714 1.401535 0.000000 14 O 3.444403 2.262080 1.194822 0.000000 15 O 1.194822 2.262080 3.444403 4.489289 0.000000 16 H 2.132302 3.121449 3.198636 4.344192 2.809710 17 H 3.198636 3.121449 2.132302 2.809710 4.344192 18 H 4.069229 3.718082 3.220032 3.452222 4.885844 19 H 3.220032 3.718082 4.069229 4.885844 3.452222 20 H 3.093291 4.226528 4.431239 5.544804 3.362065 16 17 18 19 20 16 H 0.000000 17 H 2.445273 0.000000 18 H 4.865821 4.143089 0.000000 19 H 4.143089 4.865821 2.662702 0.000000 20 H 2.491146 4.098211 4.310256 2.654654 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.132935 1.380977 1.133563 2 6 0 1.311041 1.219671 0.670220 3 6 0 1.311041 1.219671 -0.670220 4 6 0 -0.132935 1.380977 -1.133563 5 6 0 -0.685781 2.282571 0.000000 6 1 0 -0.236778 3.277079 0.000000 7 1 0 -1.775388 2.362841 -0.000000 8 1 0 -0.285841 1.686387 -2.165305 9 6 0 -0.882086 0.035476 -0.773077 10 6 0 -0.882086 0.035476 0.773077 11 6 0 -0.151167 -1.236695 1.162357 12 8 0 0.262315 -1.901720 -0.000000 13 6 0 -0.151167 -1.236695 -1.162357 14 8 0 0.145360 -1.646968 -2.244645 15 8 0 0.145360 -1.646968 2.244645 16 1 0 -1.875584 0.016089 1.222636 17 1 0 -1.875584 0.016089 -1.222636 18 1 0 2.143591 1.015889 -1.331351 19 1 0 2.143591 1.015889 1.331351 20 1 0 -0.285841 1.686387 2.165305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4290954 1.1566772 0.8224294 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.3147608167 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 8.86D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664018/Gau-528.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.000000 -0.000000 0.003773 Ang= 0.43 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=279620064. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.424094240 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0090 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 0.002318884 -0.003101963 0.003149915 2 6 0.000460313 0.000034165 -0.002157542 3 6 0.000874164 0.000034165 -0.002025516 4 6 -0.003714603 -0.003101963 0.001225116 5 6 -0.000387801 -0.003074550 0.001215605 6 1 -0.000078094 0.001606395 0.000244793 7 1 0.000812251 0.000658190 -0.002546086 8 1 0.001973679 0.001956886 0.000295540 9 6 -0.001139677 -0.002015026 -0.001401184 10 6 0.001740556 -0.002015026 -0.000482334 11 6 0.007284054 0.004346978 0.011208488 12 8 0.001825538 0.000008682 -0.005722343 13 6 -0.012429217 0.004346978 0.004919574 14 8 0.004571994 -0.002146060 -0.001159218 15 8 -0.003056038 -0.002146060 -0.003592708 16 1 0.000428737 0.001019685 -0.002693648 17 1 0.001210366 0.001019685 -0.002444293 18 1 0.000095767 0.000305976 0.001610419 19 1 -0.001010671 0.000305976 0.001257444 20 1 -0.001780200 0.001956886 -0.000902020 ------------------------------------------------------------------- Cartesian Forces: Max 0.012429217 RMS 0.003210537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004092101 RMS 0.001141617 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.21D-04 DEPred=-9.84D-04 R=-1.23D-01 Trust test=-1.23D-01 RLast= 3.86D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00795 0.00964 0.01252 0.01627 Eigenvalues --- 0.01634 0.01929 0.02999 0.03013 0.03724 Eigenvalues --- 0.03811 0.04377 0.04378 0.04547 0.04831 Eigenvalues --- 0.05269 0.05366 0.05491 0.05777 0.06644 Eigenvalues --- 0.07134 0.07395 0.07548 0.09364 0.11800 Eigenvalues --- 0.12989 0.15581 0.15825 0.16314 0.19825 Eigenvalues --- 0.23247 0.23562 0.24210 0.24920 0.25187 Eigenvalues --- 0.26265 0.26814 0.27913 0.29931 0.30970 Eigenvalues --- 0.31184 0.31895 0.31900 0.31954 0.32023 Eigenvalues --- 0.32027 0.32737 0.33459 0.33923 0.45062 Eigenvalues --- 0.50321 0.50861 0.98875 0.99722 RFO step: Lambda=-3.47316170D-04 EMin= 4.75897187D-03 Quartic linear search produced a step of -0.53460. Iteration 1 RMS(Cart)= 0.01071111 RMS(Int)= 0.00040130 Iteration 2 RMS(Cart)= 0.00019847 RMS(Int)= 0.00032252 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00032252 ClnCor: largest displacement from symmetrization is 6.59D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88192 -0.00087 0.00171 -0.00375 -0.00202 2.87990 R2 2.92967 -0.00044 0.00306 -0.00411 -0.00124 2.92843 R3 2.98885 -0.00077 -0.01166 0.00539 -0.00622 2.98263 R4 2.05377 0.00245 0.00166 0.00558 0.00723 2.06100 R5 2.53307 0.00012 0.00082 -0.00116 -0.00029 2.53277 R6 2.04559 0.00150 0.00045 0.00395 0.00440 2.04999 R7 2.88192 -0.00087 0.00171 -0.00375 -0.00202 2.87990 R8 2.04559 0.00150 0.00045 0.00395 0.00440 2.04999 R9 2.92967 -0.00044 0.00306 -0.00411 -0.00124 2.92843 R10 2.05377 0.00245 0.00166 0.00558 0.00723 2.06100 R11 2.98885 -0.00077 -0.01166 0.00539 -0.00622 2.98263 R12 2.06201 0.00160 0.00058 0.00430 0.00488 2.06689 R13 2.06464 0.00266 0.00265 0.00530 0.00796 2.07259 R14 2.92181 -0.00364 0.00439 -0.00920 -0.00462 2.91718 R15 2.86853 -0.00077 0.00195 -0.00277 -0.00083 2.86770 R16 2.06103 0.00251 0.00213 0.00498 0.00711 2.06814 R17 2.86853 -0.00077 0.00195 -0.00277 -0.00083 2.86770 R18 2.06103 0.00251 0.00213 0.00498 0.00711 2.06814 R19 2.64852 -0.00409 -0.01065 -0.00036 -0.01098 2.63754 R20 2.25789 0.00362 0.00246 0.00120 0.00366 2.26155 R21 2.64852 -0.00409 -0.01065 -0.00036 -0.01098 2.63754 R22 2.25789 0.00362 0.00246 0.00120 0.00366 2.26155 A1 1.74874 0.00031 -0.00250 0.00444 0.00199 1.75073 A2 1.86424 0.00051 0.00259 0.00193 0.00449 1.86873 A3 2.03909 -0.00039 -0.00386 0.00076 -0.00300 2.03609 A4 1.73065 -0.00080 0.00045 -0.00349 -0.00294 1.72771 A5 2.07207 -0.00034 -0.00728 -0.00323 -0.01054 2.06152 A6 1.97012 0.00068 0.01045 -0.00033 0.01004 1.98016 A7 1.87950 -0.00016 0.00025 -0.00108 -0.00088 1.87861 A8 2.16830 0.00058 0.00301 0.00140 0.00445 2.17275 A9 2.22781 -0.00041 -0.00177 0.00000 -0.00171 2.22610 A10 1.87950 -0.00016 0.00025 -0.00108 -0.00088 1.87861 A11 2.22781 -0.00041 -0.00177 0.00000 -0.00171 2.22610 A12 2.16830 0.00058 0.00301 0.00140 0.00445 2.17275 A13 1.74874 0.00031 -0.00250 0.00444 0.00199 1.75073 A14 2.03909 -0.00039 -0.00386 0.00076 -0.00300 2.03609 A15 1.86424 0.00051 0.00259 0.00193 0.00449 1.86873 A16 2.07207 -0.00034 -0.00728 -0.00323 -0.01054 2.06152 A17 1.73065 -0.00080 0.00045 -0.00349 -0.00294 1.72771 A18 1.97012 0.00068 0.01045 -0.00033 0.01004 1.98016 A19 1.64011 -0.00031 -0.00063 -0.00168 -0.00228 1.63782 A20 1.96416 -0.00006 0.00101 -0.00047 0.00056 1.96472 A21 1.98053 0.00041 0.00171 0.00145 0.00314 1.98367 A22 1.96416 -0.00006 0.00101 -0.00047 0.00056 1.96472 A23 1.98053 0.00041 0.00171 0.00145 0.00314 1.98367 A24 1.92135 -0.00034 -0.00401 -0.00038 -0.00439 1.91696 A25 1.80074 0.00047 0.00072 -0.00045 0.00019 1.80092 A26 2.01135 -0.00029 0.00396 -0.00448 -0.00088 2.01046 A27 1.93119 -0.00025 0.00589 -0.00528 0.00071 1.93190 A28 1.83014 -0.00079 -0.00459 0.00025 -0.00378 1.82637 A29 1.99566 -0.00031 -0.00799 0.00335 -0.00472 1.99094 A30 1.89443 0.00107 0.00091 0.00656 0.00744 1.90188 A31 1.80074 0.00047 0.00072 -0.00045 0.00019 1.80092 A32 2.01135 -0.00029 0.00396 -0.00448 -0.00088 2.01046 A33 1.93119 -0.00025 0.00589 -0.00528 0.00071 1.93190 A34 1.83014 -0.00079 -0.00459 0.00025 -0.00378 1.82637 A35 1.99566 -0.00031 -0.00799 0.00335 -0.00472 1.99094 A36 1.89443 0.00107 0.00091 0.00656 0.00744 1.90188 A37 1.90396 0.00139 0.00298 0.00191 0.00668 1.91064 A38 2.26474 -0.00206 -0.00485 -0.00323 -0.00848 2.25626 A39 2.11190 0.00086 0.00288 0.00188 0.00436 2.11627 A40 1.95587 -0.00112 -0.00169 -0.00583 -0.00527 1.95060 A41 1.90396 0.00139 0.00298 0.00191 0.00668 1.91064 A42 2.26474 -0.00206 -0.00485 -0.00323 -0.00848 2.25626 A43 2.11190 0.00086 0.00288 0.00188 0.00436 2.11627 D1 -0.57879 -0.00007 -0.00235 0.00182 -0.00053 -0.57932 D2 2.68614 -0.00015 -0.01560 -0.00080 -0.01645 2.66969 D3 1.21720 -0.00070 -0.00210 0.00011 -0.00185 1.21535 D4 -1.80106 -0.00078 -0.01535 -0.00250 -0.01777 -1.81883 D5 -2.84165 0.00038 0.01142 0.00193 0.01344 -2.82820 D6 0.42328 0.00029 -0.00183 -0.00068 -0.00247 0.42080 D7 0.86941 -0.00001 0.00377 -0.00395 -0.00015 0.86926 D8 -1.16235 0.00023 0.00266 -0.00246 0.00021 -1.16214 D9 2.92442 0.00041 0.00589 -0.00275 0.00316 2.92758 D10 -1.03418 -0.00042 0.00155 -0.00614 -0.00456 -1.03874 D11 -3.06593 -0.00017 0.00044 -0.00465 -0.00420 -3.07014 D12 1.02083 0.00001 0.00367 -0.00494 -0.00125 1.01958 D13 3.11085 -0.00049 -0.00800 -0.00135 -0.00934 3.10151 D14 1.07910 -0.00024 -0.00911 0.00014 -0.00898 1.07011 D15 -1.11733 -0.00006 -0.00587 -0.00015 -0.00603 -1.12336 D16 -1.16288 0.00023 0.00159 -0.00065 0.00083 -1.16205 D17 0.82112 -0.00057 -0.00165 -0.00270 -0.00398 0.81714 D18 2.97835 0.00044 0.00761 -0.00162 0.00595 2.98430 D19 0.64619 0.00040 -0.00032 0.00335 0.00300 0.64919 D20 2.63018 -0.00040 -0.00355 0.00130 -0.00181 2.62837 D21 -1.49578 0.00061 0.00570 0.00238 0.00812 -1.48765 D22 2.85593 -0.00018 -0.00337 -0.00295 -0.00644 2.84949 D23 -1.44326 -0.00098 -0.00660 -0.00500 -0.01125 -1.45451 D24 0.71396 0.00003 0.00265 -0.00392 -0.00131 0.71265 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.01279 -0.00018 -0.01420 -0.00286 -0.01712 -3.02991 D27 3.01279 0.00018 0.01420 0.00286 0.01712 3.02991 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.57879 0.00007 0.00235 -0.00182 0.00053 0.57932 D30 2.84165 -0.00038 -0.01142 -0.00193 -0.01344 2.82820 D31 -1.21720 0.00070 0.00210 -0.00011 0.00185 -1.21535 D32 -2.68614 0.00015 0.01560 0.00080 0.01645 -2.66969 D33 -0.42328 -0.00029 0.00183 0.00068 0.00247 -0.42080 D34 1.80106 0.00078 0.01535 0.00250 0.01777 1.81883 D35 -0.86941 0.00001 -0.00377 0.00395 0.00015 -0.86926 D36 1.16235 -0.00023 -0.00266 0.00246 -0.00021 1.16214 D37 -2.92442 -0.00041 -0.00589 0.00275 -0.00316 -2.92758 D38 -3.11085 0.00049 0.00800 0.00135 0.00934 -3.10151 D39 -1.07910 0.00024 0.00911 -0.00014 0.00898 -1.07011 D40 1.11733 0.00006 0.00587 0.00015 0.00603 1.12336 D41 1.03418 0.00042 -0.00155 0.00614 0.00456 1.03874 D42 3.06593 0.00017 -0.00044 0.00465 0.00420 3.07014 D43 -1.02083 -0.00001 -0.00367 0.00494 0.00125 -1.01958 D44 1.16288 -0.00023 -0.00159 0.00065 -0.00083 1.16205 D45 -0.82112 0.00057 0.00165 0.00270 0.00398 -0.81714 D46 -2.97835 -0.00044 -0.00761 0.00162 -0.00595 -2.98430 D47 -0.64619 -0.00040 0.00032 -0.00335 -0.00300 -0.64919 D48 -2.63018 0.00040 0.00355 -0.00130 0.00181 -2.62837 D49 1.49578 -0.00061 -0.00570 -0.00238 -0.00812 1.48765 D50 -2.85593 0.00018 0.00337 0.00295 0.00644 -2.84949 D51 1.44326 0.00098 0.00660 0.00500 0.01125 1.45451 D52 -0.71396 -0.00003 -0.00265 0.00392 0.00131 -0.71265 D53 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D54 -2.11206 0.00046 -0.00277 0.00512 0.00253 -2.10953 D55 2.09834 -0.00016 0.00338 -0.00495 -0.00152 2.09682 D56 2.11206 -0.00046 0.00277 -0.00512 -0.00253 2.10953 D57 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D58 -2.07278 -0.00062 0.00615 -0.01007 -0.00405 -2.07683 D59 -2.09834 0.00016 -0.00338 0.00495 0.00152 -2.09682 D60 2.07278 0.00062 -0.00615 0.01007 0.00405 2.07683 D61 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D62 1.94630 0.00097 0.05247 -0.02513 0.02759 1.97389 D63 -1.11730 -0.00194 -0.01075 -0.03366 -0.04424 -1.16154 D64 -0.02055 0.00104 0.05257 -0.02257 0.03013 0.00957 D65 -3.08416 -0.00187 -0.01065 -0.03110 -0.04170 -3.12586 D66 -2.16037 0.00129 0.06407 -0.03014 0.03392 -2.12645 D67 1.05921 -0.00162 0.00084 -0.03868 -0.03791 1.02131 D68 -1.94630 -0.00097 -0.05247 0.02513 -0.02759 -1.97389 D69 1.11730 0.00194 0.01075 0.03366 0.04424 1.16154 D70 0.02055 -0.00104 -0.05257 0.02257 -0.03013 -0.00957 D71 3.08416 0.00187 0.01065 0.03110 0.04170 3.12586 D72 2.16037 -0.00129 -0.06407 0.03014 -0.03392 2.12645 D73 -1.05921 0.00162 -0.00084 0.03868 0.03791 -1.02131 D74 -0.03556 0.00182 0.09108 -0.03890 0.05208 0.01652 D75 -3.10722 -0.00063 0.03418 -0.04628 -0.01227 -3.11950 D76 0.03556 -0.00182 -0.09108 0.03890 -0.05208 -0.01652 D77 3.10722 0.00063 -0.03418 0.04628 0.01227 3.11950 Item Value Threshold Converged? Maximum Force 0.004092 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.043308 0.001800 NO RMS Displacement 0.010705 0.001200 NO Predicted change in Energy=-5.690144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005549 0.046013 0.006738 2 6 0 -0.007014 0.023320 1.530548 3 6 0 1.269869 0.023320 1.937898 4 6 0 2.151116 0.046013 0.694756 5 6 0 1.266612 0.890751 -0.256828 6 1 0 1.159711 1.926406 0.078263 7 1 0 1.599892 0.870175 -1.301531 8 1 0 3.189122 0.349353 0.836218 9 6 0 1.997365 -1.358923 -0.007858 10 6 0 0.526682 -1.358923 -0.477034 11 6 0 -0.096216 -2.558229 0.213277 12 8 0 0.870490 -3.204906 0.984857 13 6 0 2.105425 -2.558229 0.915643 14 8 0 3.050653 -2.957262 1.531721 15 8 0 -1.223590 -2.957262 0.168155 16 1 0 0.403295 -1.467480 -1.559036 17 1 0 2.724546 -1.467480 -0.818512 18 1 0 1.640384 -0.085883 2.951607 19 1 0 -0.896118 -0.085883 2.142414 20 1 0 -0.933710 0.349353 -0.479045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523980 0.000000 3 C 2.314430 1.340285 0.000000 4 C 2.263752 2.314430 1.523980 0.000000 5 C 1.549659 2.359930 2.359930 1.549659 0.000000 6 H 2.213329 2.663102 2.663102 2.213329 1.093753 7 H 2.228958 3.364518 3.364518 2.228958 1.096769 8 H 3.314509 3.286894 2.236857 1.090634 2.276819 9 C 2.446573 2.880073 2.495158 1.578337 2.378448 10 C 1.578337 2.495158 2.880073 2.446573 2.378448 11 C 2.613992 2.899578 3.391887 3.473384 3.738149 12 O 3.506085 3.389577 3.389577 3.506085 4.298034 13 C 3.473384 3.391887 2.899578 2.613992 3.738149 14 O 4.548143 4.270035 3.495718 3.244894 4.603142 15 O 3.244894 3.495718 4.270035 4.548143 4.603142 16 H 2.215730 3.454905 3.898972 3.228795 2.828836 17 H 3.228795 3.898972 3.454905 2.215730 2.828836 18 H 3.376202 2.178360 1.084809 2.317675 3.374548 19 H 2.317675 1.084809 2.178360 3.376202 3.374548 20 H 1.090634 2.236857 3.286894 3.314509 2.276819 6 7 8 9 10 6 H 0.000000 7 H 1.792544 0.000000 8 H 2.679570 2.714199 0.000000 9 C 3.391528 2.607768 2.247433 0.000000 10 C 3.391528 2.607768 3.425116 1.543708 0.000000 11 C 4.659134 4.114046 4.431200 2.422873 1.517520 12 O 5.218805 4.729258 4.246281 2.379702 2.379702 13 C 4.659134 4.114046 3.103988 1.517520 2.422873 14 O 5.434925 4.978082 3.381805 2.456503 3.600030 15 O 5.434925 4.978082 5.554461 3.600030 2.456503 16 H 3.843355 2.638709 4.098653 2.226881 1.094412 17 H 3.843355 2.638709 2.500969 1.094412 2.226881 18 H 3.540685 4.359457 2.657610 3.241373 3.823158 19 H 3.540685 4.359457 4.311004 3.823158 3.241373 20 H 2.679570 2.714199 4.327546 3.425116 2.247433 11 12 13 14 15 11 C 0.000000 12 O 1.395724 0.000000 13 C 2.310961 1.395724 0.000000 14 O 3.435157 2.261305 1.196761 0.000000 15 O 1.196761 2.261305 3.435157 4.486476 0.000000 16 H 2.140173 3.115817 3.195469 4.333675 2.801677 17 H 3.195469 3.115817 2.140173 2.801677 4.333675 18 H 4.077588 3.766848 3.236342 3.499965 4.918818 19 H 3.236342 3.766848 4.077588 4.918818 3.499965 20 H 3.103988 4.246281 4.431200 5.554461 3.381805 16 17 18 19 20 16 H 0.000000 17 H 2.436510 0.000000 18 H 4.876997 4.159088 0.000000 19 H 4.159088 4.876997 2.662449 0.000000 20 H 2.500969 4.098653 4.311004 2.657610 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.136834 1.380573 1.131876 2 6 0 1.308512 1.238125 0.670142 3 6 0 1.308512 1.238125 -0.670142 4 6 0 -0.136834 1.380573 -1.131876 5 6 0 -0.702695 2.275057 0.000000 6 1 0 -0.266702 3.278155 0.000000 7 1 0 -1.797229 2.345041 0.000000 8 1 0 -0.291895 1.697792 -2.163773 9 6 0 -0.873292 0.031810 -0.771854 10 6 0 -0.873292 0.031810 0.771854 11 6 0 -0.128176 -1.233298 1.155480 12 8 0 0.258227 -1.914183 -0.000000 13 6 0 -0.128176 -1.233298 -1.155480 14 8 0 0.137527 -1.655697 -2.243238 15 8 0 0.137527 -1.655697 2.243238 16 1 0 -1.872180 0.005592 1.218255 17 1 0 -1.872180 0.005592 -1.218255 18 1 0 2.149736 1.058893 -1.331225 19 1 0 2.149736 1.058893 1.331225 20 1 0 -0.291895 1.697792 2.163773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4336058 1.1515573 0.8203788 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.2585493879 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 8.63D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/664018/Gau-528.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 0.001456 Ang= 0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002315 Ang= -0.27 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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=279620064. 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. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.424820702 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0090 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 -0.000521230 -0.000273794 0.000381266 2 6 -0.000629049 0.000178066 -0.000714407 3 6 0.000926550 0.000178066 -0.000218141 4 6 0.000204144 -0.000273794 0.000612674 5 6 -0.000170876 -0.000094000 0.000535628 6 1 0.000043064 0.000090870 -0.000134988 7 1 -0.000020890 0.000231114 0.000065483 8 1 -0.000073450 0.000160068 0.000012031 9 6 -0.000195637 -0.000918285 -0.000571244 10 6 0.000490302 -0.000918285 -0.000352417 11 6 0.002187632 -0.000501210 0.001250995 12 8 0.000251633 0.001935458 -0.000788772 13 6 -0.002507932 -0.000501210 -0.000246980 14 8 0.000988011 -0.000123347 0.000150845 15 8 -0.000892836 -0.000123347 -0.000449182 16 1 -0.000201496 0.000281439 0.000195170 17 1 0.000051247 0.000281439 0.000275800 18 1 -0.000133423 0.000115340 -0.000073471 19 1 0.000151321 0.000115340 0.000017368 20 1 0.000052913 0.000160068 0.000052343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507932 RMS 0.000655762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394728 RMS 0.000261003 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 DE= -6.06D-04 DEPred=-5.69D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 7.1352D-01 8.6841D-01 Trust test= 1.06D+00 RLast= 2.89D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00673 0.00958 0.01242 0.01627 Eigenvalues --- 0.01646 0.01920 0.02982 0.03013 0.03726 Eigenvalues --- 0.03821 0.04378 0.04454 0.04592 0.04808 Eigenvalues --- 0.05261 0.05356 0.05471 0.05747 0.06650 Eigenvalues --- 0.07141 0.07370 0.07633 0.09368 0.11720 Eigenvalues --- 0.12965 0.15668 0.15860 0.16300 0.19886 Eigenvalues --- 0.23391 0.23563 0.24172 0.24999 0.25171 Eigenvalues --- 0.25615 0.26933 0.27912 0.29915 0.30749 Eigenvalues --- 0.31146 0.31876 0.31900 0.31955 0.32022 Eigenvalues --- 0.32027 0.32737 0.33459 0.34072 0.45900 Eigenvalues --- 0.50297 0.50976 0.98333 0.99722 RFO step: Lambda=-5.55846739D-05 EMin= 4.76903005D-03 Quartic linear search produced a step of 0.07250. Iteration 1 RMS(Cart)= 0.00398574 RMS(Int)= 0.00004620 Iteration 2 RMS(Cart)= 0.00003883 RMS(Int)= 0.00003576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003576 ClnCor: largest displacement from symmetrization is 6.67D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87990 -0.00055 -0.00038 -0.00194 -0.00232 2.87759 R2 2.92843 0.00012 -0.00050 0.00013 -0.00036 2.92807 R3 2.98263 0.00043 0.00113 0.00209 0.00322 2.98584 R4 2.06100 -0.00002 0.00030 -0.00008 0.00022 2.06122 R5 2.53277 0.00050 -0.00013 0.00131 0.00117 2.53395 R6 2.04999 -0.00013 0.00026 -0.00042 -0.00016 2.04983 R7 2.87990 -0.00055 -0.00038 -0.00194 -0.00232 2.87759 R8 2.04999 -0.00013 0.00026 -0.00042 -0.00016 2.04983 R9 2.92843 0.00012 -0.00050 0.00013 -0.00036 2.92807 R10 2.06100 -0.00002 0.00030 -0.00008 0.00022 2.06122 R11 2.98263 0.00043 0.00113 0.00209 0.00322 2.98584 R12 2.06689 0.00004 0.00028 0.00015 0.00042 2.06732 R13 2.07259 -0.00007 0.00022 -0.00025 -0.00004 2.07256 R14 2.91718 -0.00045 -0.00093 -0.00155 -0.00250 2.91469 R15 2.86770 -0.00042 -0.00032 -0.00143 -0.00175 2.86594 R16 2.06814 -0.00020 0.00023 -0.00072 -0.00050 2.06764 R17 2.86770 -0.00042 -0.00032 -0.00143 -0.00175 2.86594 R18 2.06814 -0.00020 0.00023 -0.00072 -0.00050 2.06764 R19 2.63754 -0.00139 0.00065 -0.00331 -0.00267 2.63487 R20 2.26155 0.00090 -0.00007 0.00102 0.00095 2.26250 R21 2.63754 -0.00139 0.00065 -0.00331 -0.00267 2.63487 R22 2.26155 0.00090 -0.00007 0.00102 0.00095 2.26250 A1 1.75073 -0.00018 0.00048 -0.00339 -0.00291 1.74782 A2 1.86873 0.00020 -0.00003 0.00241 0.00239 1.87112 A3 2.03609 -0.00007 0.00031 -0.00015 0.00014 2.03624 A4 1.72771 -0.00010 -0.00027 0.00063 0.00034 1.72805 A5 2.06152 0.00005 0.00022 -0.00091 -0.00068 2.06084 A6 1.98016 0.00009 -0.00069 0.00135 0.00067 1.98083 A7 1.87861 0.00003 -0.00010 0.00039 0.00029 1.87890 A8 2.17275 0.00010 -0.00008 0.00068 0.00059 2.17334 A9 2.22610 -0.00012 0.00012 -0.00072 -0.00061 2.22549 A10 1.87861 0.00003 -0.00010 0.00039 0.00029 1.87890 A11 2.22610 -0.00012 0.00012 -0.00072 -0.00061 2.22549 A12 2.17275 0.00010 -0.00008 0.00068 0.00059 2.17334 A13 1.75073 -0.00018 0.00048 -0.00339 -0.00291 1.74782 A14 2.03609 -0.00007 0.00031 -0.00015 0.00014 2.03624 A15 1.86873 0.00020 -0.00003 0.00241 0.00239 1.87112 A16 2.06152 0.00005 0.00022 -0.00091 -0.00068 2.06084 A17 1.72771 -0.00010 -0.00027 0.00063 0.00034 1.72805 A18 1.98016 0.00009 -0.00069 0.00135 0.00067 1.98083 A19 1.63782 0.00007 -0.00008 0.00103 0.00094 1.63877 A20 1.96472 0.00006 -0.00010 0.00024 0.00014 1.96486 A21 1.98367 -0.00003 -0.00000 0.00065 0.00065 1.98432 A22 1.96472 0.00006 -0.00010 0.00024 0.00014 1.96486 A23 1.98367 -0.00003 -0.00000 0.00065 0.00065 1.98432 A24 1.91696 -0.00010 0.00023 -0.00225 -0.00202 1.91494 A25 1.80092 0.00010 -0.00008 0.00049 0.00041 1.80134 A26 2.01046 0.00001 -0.00060 -0.00181 -0.00237 2.00809 A27 1.93190 -0.00015 -0.00075 -0.00240 -0.00316 1.92874 A28 1.82637 -0.00020 0.00035 -0.00045 -0.00016 1.82620 A29 1.99094 0.00009 0.00074 0.00267 0.00341 1.99435 A30 1.90188 0.00015 0.00042 0.00166 0.00207 1.90395 A31 1.80092 0.00010 -0.00008 0.00049 0.00041 1.80134 A32 2.01046 0.00001 -0.00060 -0.00181 -0.00237 2.00809 A33 1.93190 -0.00015 -0.00075 -0.00240 -0.00316 1.92874 A34 1.82637 -0.00020 0.00035 -0.00045 -0.00016 1.82620 A35 1.99094 0.00009 0.00074 0.00267 0.00341 1.99435 A36 1.90188 0.00015 0.00042 0.00166 0.00207 1.90395 A37 1.91064 0.00002 0.00008 0.00030 0.00019 1.91084 A38 2.25626 -0.00046 0.00004 -0.00215 -0.00204 2.25422 A39 2.11627 0.00044 -0.00007 0.00187 0.00185 2.11812 A40 1.95060 0.00037 -0.00015 0.00049 0.00008 1.95069 A41 1.91064 0.00002 0.00008 0.00030 0.00019 1.91084 A42 2.25626 -0.00046 0.00004 -0.00215 -0.00204 2.25422 A43 2.11627 0.00044 -0.00007 0.00187 0.00185 2.11812 D1 -0.57932 -0.00009 0.00028 -0.00191 -0.00162 -0.58094 D2 2.66969 -0.00006 0.00092 -0.00506 -0.00412 2.66556 D3 1.21535 -0.00021 0.00015 -0.00182 -0.00169 1.21367 D4 -1.81883 -0.00018 0.00079 -0.00497 -0.00419 -1.82301 D5 -2.82820 0.00003 -0.00057 0.00204 0.00146 -2.82675 D6 0.42080 0.00006 0.00007 -0.00111 -0.00104 0.41976 D7 0.86926 0.00019 -0.00052 0.00396 0.00343 0.87269 D8 -1.16214 0.00008 -0.00035 0.00312 0.00277 -1.15937 D9 2.92758 0.00019 -0.00057 0.00545 0.00488 2.93246 D10 -1.03874 0.00006 -0.00054 0.00207 0.00153 -1.03721 D11 -3.07014 -0.00006 -0.00036 0.00123 0.00087 -3.06927 D12 1.01958 0.00005 -0.00059 0.00357 0.00298 1.02255 D13 3.10151 -0.00001 0.00041 0.00040 0.00081 3.10232 D14 1.07011 -0.00012 0.00058 -0.00044 0.00014 1.07025 D15 -1.12336 -0.00001 0.00036 0.00189 0.00225 -1.12111 D16 -1.16205 0.00015 -0.00016 0.00158 0.00144 -1.16061 D17 0.81714 -0.00003 -0.00007 0.00051 0.00041 0.81755 D18 2.98430 0.00006 -0.00060 -0.00063 -0.00123 2.98307 D19 0.64919 -0.00003 0.00026 -0.00126 -0.00099 0.64819 D20 2.62837 -0.00021 0.00035 -0.00233 -0.00203 2.62634 D21 -1.48765 -0.00012 -0.00018 -0.00347 -0.00366 -1.49131 D22 2.84949 0.00001 -0.00001 -0.00125 -0.00125 2.84824 D23 -1.45451 -0.00016 0.00008 -0.00232 -0.00228 -1.45680 D24 0.71265 -0.00008 -0.00046 -0.00347 -0.00392 0.70873 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.02991 0.00001 0.00068 -0.00339 -0.00270 -3.03261 D27 3.02991 -0.00001 -0.00068 0.00339 0.00270 3.03261 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.57932 0.00009 -0.00028 0.00191 0.00162 0.58094 D30 2.82820 -0.00003 0.00057 -0.00204 -0.00146 2.82675 D31 -1.21535 0.00021 -0.00015 0.00182 0.00169 -1.21367 D32 -2.66969 0.00006 -0.00092 0.00506 0.00412 -2.66556 D33 -0.42080 -0.00006 -0.00007 0.00111 0.00104 -0.41976 D34 1.81883 0.00018 -0.00079 0.00497 0.00419 1.82301 D35 -0.86926 -0.00019 0.00052 -0.00396 -0.00343 -0.87269 D36 1.16214 -0.00008 0.00035 -0.00312 -0.00277 1.15937 D37 -2.92758 -0.00019 0.00057 -0.00545 -0.00488 -2.93246 D38 -3.10151 0.00001 -0.00041 -0.00040 -0.00081 -3.10232 D39 -1.07011 0.00012 -0.00058 0.00044 -0.00014 -1.07025 D40 1.12336 0.00001 -0.00036 -0.00189 -0.00225 1.12111 D41 1.03874 -0.00006 0.00054 -0.00207 -0.00153 1.03721 D42 3.07014 0.00006 0.00036 -0.00123 -0.00087 3.06927 D43 -1.01958 -0.00005 0.00059 -0.00357 -0.00298 -1.02255 D44 1.16205 -0.00015 0.00016 -0.00158 -0.00144 1.16061 D45 -0.81714 0.00003 0.00007 -0.00051 -0.00041 -0.81755 D46 -2.98430 -0.00006 0.00060 0.00063 0.00123 -2.98307 D47 -0.64919 0.00003 -0.00026 0.00126 0.00099 -0.64819 D48 -2.62837 0.00021 -0.00035 0.00233 0.00203 -2.62634 D49 1.48765 0.00012 0.00018 0.00347 0.00366 1.49131 D50 -2.84949 -0.00001 0.00001 0.00125 0.00125 -2.84824 D51 1.45451 0.00016 -0.00008 0.00232 0.00228 1.45680 D52 -0.71265 0.00008 0.00046 0.00347 0.00392 -0.70873 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -2.10953 0.00003 0.00056 0.00200 0.00254 -2.10699 D55 2.09682 -0.00007 -0.00057 -0.00119 -0.00176 2.09506 D56 2.10953 -0.00003 -0.00056 -0.00200 -0.00254 2.10699 D57 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D58 -2.07683 -0.00010 -0.00113 -0.00319 -0.00431 -2.08113 D59 -2.09682 0.00007 0.00057 0.00119 0.00176 -2.09506 D60 2.07683 0.00010 0.00113 0.00319 0.00431 2.08113 D61 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 1.97389 -0.00006 -0.00512 -0.00682 -0.01197 1.96192 D63 -1.16154 -0.00007 -0.00175 -0.01088 -0.01265 -1.17419 D64 0.00957 -0.00006 -0.00495 -0.00627 -0.01123 -0.00165 D65 -3.12586 -0.00007 -0.00158 -0.01033 -0.01191 -3.13777 D66 -2.12645 -0.00013 -0.00623 -0.01004 -0.01627 -2.14272 D67 1.02131 -0.00014 -0.00286 -0.01410 -0.01696 1.00435 D68 -1.97389 0.00006 0.00512 0.00682 0.01197 -1.96192 D69 1.16154 0.00007 0.00175 0.01088 0.01265 1.17419 D70 -0.00957 0.00006 0.00495 0.00627 0.01123 0.00165 D71 3.12586 0.00007 0.00158 0.01033 0.01191 3.13777 D72 2.12645 0.00013 0.00623 0.01004 0.01627 2.14272 D73 -1.02131 0.00014 0.00286 0.01410 0.01696 -1.00435 D74 0.01652 -0.00010 -0.00858 -0.01081 -0.01937 -0.00285 D75 -3.11950 -0.00010 -0.00553 -0.01447 -0.01998 -3.13947 D76 -0.01652 0.00010 0.00858 0.01081 0.01937 0.00285 D77 3.11950 0.00010 0.00553 0.01447 0.01998 3.13947 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.023318 0.001800 NO RMS Displacement 0.003986 0.001200 NO Predicted change in Energy=-3.051491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005987 0.044057 0.006919 2 6 0 -0.007020 0.024553 1.529547 3 6 0 1.270454 0.024553 1.937086 4 6 0 2.151368 0.044057 0.695157 5 6 0 1.265797 0.889754 -0.254274 6 1 0 1.158318 1.924999 0.082630 7 1 0 1.599092 0.873334 -1.299024 8 1 0 3.189310 0.348366 0.835917 9 6 0 1.997166 -1.361765 -0.009410 10 6 0 0.527742 -1.361765 -0.478185 11 6 0 -0.095194 -2.558906 0.213810 12 8 0 0.866553 -3.195661 0.997197 13 6 0 2.104283 -2.558906 0.915486 14 8 0 3.053788 -2.962273 1.523085 15 8 0 -1.221144 -2.962273 0.159299 16 1 0 0.400759 -1.467596 -1.559775 17 1 0 2.727041 -1.467596 -0.817646 18 1 0 1.640160 -0.080527 2.951432 19 1 0 -0.895834 -0.080527 2.142400 20 1 0 -0.933690 0.348366 -0.479399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522753 0.000000 3 C 2.314136 1.340906 0.000000 4 C 2.264476 2.314136 1.522753 0.000000 5 C 1.549470 2.355982 2.355982 1.549470 0.000000 6 H 2.213431 2.657682 2.657682 2.213431 1.093978 7 H 2.229230 3.361672 3.361672 2.229230 1.096749 8 H 3.315082 3.286717 2.235942 1.090753 2.276296 9 C 2.447290 2.882192 2.497766 1.580041 2.379958 10 C 1.580041 2.497766 2.882192 2.447290 2.379958 11 C 2.612696 2.900551 3.392481 3.471909 3.736931 12 O 3.498250 3.378803 3.378803 3.498250 4.291410 13 C 3.471909 3.392481 2.900551 2.612696 3.736931 14 O 4.549615 4.276647 3.503256 3.246205 4.603697 15 O 3.246205 3.503256 4.276647 4.549615 4.603697 16 H 2.214739 3.454953 3.900117 3.230240 2.830146 17 H 3.230240 3.900117 3.454953 2.214739 2.830146 18 H 3.375719 2.178532 1.084722 2.316815 3.370184 19 H 2.316815 1.084722 2.178532 3.375719 3.370184 20 H 1.090753 2.235942 3.286717 3.315082 2.276296 6 7 8 9 10 6 H 0.000000 7 H 1.791438 0.000000 8 H 2.679206 2.713367 0.000000 9 C 3.393369 2.610984 2.249519 0.000000 10 C 3.393369 2.610984 3.425691 1.542387 0.000000 11 C 4.657671 4.115767 4.430261 2.420938 1.516592 12 O 5.209868 4.729267 4.240441 2.377965 2.377965 13 C 4.657671 4.115767 3.104165 1.516592 2.420938 14 O 5.436280 4.979188 3.383917 2.454916 3.598278 15 O 5.436280 4.979188 5.556100 3.598278 2.454916 16 H 3.844619 2.642716 4.100376 2.227858 1.094149 17 H 3.844619 2.642716 2.499136 1.094149 2.227858 18 H 3.533317 4.356365 2.656919 3.245860 3.826397 19 H 3.533317 4.356365 4.310366 3.826397 3.245860 20 H 2.679206 2.713367 4.327723 3.425691 2.249519 11 12 13 14 15 11 C 0.000000 12 O 1.394313 0.000000 13 C 2.308689 1.394313 0.000000 14 O 3.434092 2.261641 1.197264 0.000000 15 O 1.197264 2.261641 3.434092 4.487198 0.000000 16 H 2.140684 3.121102 3.196853 4.333202 2.796398 17 H 3.196853 3.121102 2.140684 2.796398 4.333202 18 H 4.080243 3.757867 3.240809 3.513257 4.928237 19 H 3.240809 3.757867 4.080243 4.928237 3.513257 20 H 3.104165 4.240441 4.430261 5.556100 3.383917 16 17 18 19 20 16 H 0.000000 17 H 2.441792 0.000000 18 H 4.879658 4.160675 0.000000 19 H 4.160675 4.879658 2.661916 0.000000 20 H 2.499136 4.100376 4.310366 2.656919 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.137923 1.378993 1.132238 2 6 0 1.306611 1.241693 0.670453 3 6 0 1.306611 1.241693 -0.670453 4 6 0 -0.137923 1.378993 -1.132238 5 6 0 -0.702495 2.273507 -0.000000 6 1 0 -0.265936 3.276604 -0.000000 7 1 0 -1.796831 2.346221 -0.000000 8 1 0 -0.293963 1.697028 -2.163862 9 6 0 -0.874428 0.028535 -0.771193 10 6 0 -0.874428 0.028535 0.771193 11 6 0 -0.125890 -1.233581 1.154345 12 8 0 0.274912 -1.905114 0.000000 13 6 0 -0.125890 -1.233581 -1.154345 14 8 0 0.130661 -1.659195 -2.243599 15 8 0 0.130661 -1.659195 2.243599 16 1 0 -1.871579 0.003621 1.220896 17 1 0 -1.871579 0.003621 -1.220896 18 1 0 2.149252 1.067589 -1.330958 19 1 0 2.149252 1.067589 1.330958 20 1 0 -0.293963 1.697028 2.163862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4336048 1.1518954 0.8205336 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.3614775284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 8.55D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664018/Gau-528.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000643 Ang= -0.07 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=279620064. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.424854850 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0090 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 -0.000157063 -0.000029269 0.000217226 2 6 -0.000216618 -0.000088918 0.000046803 3 6 0.000149495 -0.000088918 0.000163600 4 6 0.000002251 -0.000029269 0.000268051 5 6 0.000138027 0.000103152 -0.000432661 6 1 0.000021570 -0.000108617 -0.000067613 7 1 0.000016215 0.000072180 -0.000050827 8 1 -0.000123330 -0.000016542 -0.000020170 9 6 0.000215320 0.000023362 -0.000309866 10 6 0.000003903 0.000023362 -0.000377313 11 6 0.000807713 -0.000373120 0.000622607 12 8 0.000156732 0.000797094 -0.000491295 13 6 -0.001019045 -0.000373120 0.000039836 14 8 0.000193643 -0.000066001 0.000085622 15 8 -0.000207452 -0.000066001 -0.000042335 16 1 -0.000041180 0.000081467 0.000117668 17 1 -0.000034570 0.000081467 0.000119777 18 1 -0.000121390 0.000037117 -0.000007924 19 1 0.000103553 0.000037117 0.000063837 20 1 0.000112226 -0.000016542 0.000054977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019045 RMS 0.000266263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739113 RMS 0.000113210 Search for a local minimum. Step number 6 out of a maximum of 120 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 4 3 5 6 DE= -3.41D-05 DEPred=-3.05D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 1.2000D+00 1.9769D-01 Trust test= 1.12D+00 RLast= 6.59D-02 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00477 0.00623 0.00960 0.01230 0.01629 Eigenvalues --- 0.01684 0.01919 0.02955 0.03012 0.03719 Eigenvalues --- 0.03829 0.04380 0.04471 0.04688 0.04793 Eigenvalues --- 0.05253 0.05363 0.05366 0.05713 0.06664 Eigenvalues --- 0.07153 0.07382 0.08039 0.09220 0.11761 Eigenvalues --- 0.12961 0.15682 0.15709 0.16299 0.19887 Eigenvalues --- 0.22710 0.23552 0.24173 0.25000 0.25179 Eigenvalues --- 0.26083 0.27080 0.27912 0.29914 0.31042 Eigenvalues --- 0.31428 0.31848 0.31900 0.31960 0.32027 Eigenvalues --- 0.32384 0.33030 0.33459 0.34457 0.42042 Eigenvalues --- 0.50297 0.51126 0.97697 0.99722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-8.66066128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21097 -0.21097 Iteration 1 RMS(Cart)= 0.00116914 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87759 0.00011 -0.00049 0.00038 -0.00011 2.87748 R2 2.92807 0.00019 -0.00008 0.00060 0.00052 2.92860 R3 2.98584 -0.00002 0.00068 -0.00024 0.00043 2.98628 R4 2.06122 -0.00012 0.00005 -0.00029 -0.00024 2.06098 R5 2.53395 0.00000 0.00025 -0.00028 -0.00003 2.53391 R6 2.04983 -0.00005 -0.00003 -0.00003 -0.00006 2.04976 R7 2.87759 0.00011 -0.00049 0.00038 -0.00011 2.87748 R8 2.04983 -0.00005 -0.00003 -0.00003 -0.00006 2.04976 R9 2.92807 0.00019 -0.00008 0.00060 0.00052 2.92860 R10 2.06122 -0.00012 0.00005 -0.00029 -0.00024 2.06098 R11 2.98584 -0.00002 0.00068 -0.00024 0.00043 2.98628 R12 2.06732 -0.00013 0.00009 -0.00031 -0.00022 2.06710 R13 2.07256 0.00005 -0.00001 0.00031 0.00030 2.07286 R14 2.91469 -0.00011 -0.00053 0.00052 -0.00000 2.91468 R15 2.86594 0.00005 -0.00037 0.00034 -0.00003 2.86591 R16 2.06764 -0.00012 -0.00010 -0.00024 -0.00034 2.06730 R17 2.86594 0.00005 -0.00037 0.00034 -0.00003 2.86591 R18 2.06764 -0.00012 -0.00010 -0.00024 -0.00034 2.06730 R19 2.63487 -0.00074 -0.00056 -0.00158 -0.00214 2.63273 R20 2.26250 0.00022 0.00020 0.00022 0.00042 2.26292 R21 2.63487 -0.00074 -0.00056 -0.00158 -0.00214 2.63273 R22 2.26250 0.00022 0.00020 0.00022 0.00042 2.26292 A1 1.74782 0.00010 -0.00061 0.00183 0.00122 1.74904 A2 1.87112 0.00005 0.00050 0.00038 0.00089 1.87201 A3 2.03624 -0.00005 0.00003 -0.00023 -0.00020 2.03604 A4 1.72805 -0.00010 0.00007 -0.00136 -0.00129 1.72676 A5 2.06084 -0.00001 -0.00014 -0.00040 -0.00055 2.06029 A6 1.98083 0.00001 0.00014 -0.00016 -0.00002 1.98081 A7 1.87890 -0.00000 0.00006 -0.00015 -0.00009 1.87882 A8 2.17334 0.00012 0.00012 0.00088 0.00100 2.17434 A9 2.22549 -0.00011 -0.00013 -0.00061 -0.00074 2.22475 A10 1.87890 -0.00000 0.00006 -0.00015 -0.00009 1.87882 A11 2.22549 -0.00011 -0.00013 -0.00061 -0.00074 2.22475 A12 2.17334 0.00012 0.00012 0.00088 0.00100 2.17434 A13 1.74782 0.00010 -0.00061 0.00183 0.00122 1.74904 A14 2.03624 -0.00005 0.00003 -0.00023 -0.00020 2.03604 A15 1.87112 0.00005 0.00050 0.00038 0.00089 1.87201 A16 2.06084 -0.00001 -0.00014 -0.00040 -0.00055 2.06029 A17 1.72805 -0.00010 0.00007 -0.00136 -0.00129 1.72676 A18 1.98083 0.00001 0.00014 -0.00016 -0.00002 1.98081 A19 1.63877 -0.00011 0.00020 -0.00087 -0.00068 1.63809 A20 1.96486 -0.00002 0.00003 -0.00002 0.00000 1.96486 A21 1.98432 0.00010 0.00014 0.00054 0.00068 1.98500 A22 1.96486 -0.00002 0.00003 -0.00002 0.00000 1.96486 A23 1.98432 0.00010 0.00014 0.00054 0.00068 1.98500 A24 1.91494 -0.00005 -0.00043 -0.00020 -0.00063 1.91431 A25 1.80134 0.00003 0.00009 -0.00022 -0.00013 1.80120 A26 2.00809 0.00003 -0.00050 -0.00045 -0.00095 2.00714 A27 1.92874 -0.00005 -0.00067 -0.00014 -0.00080 1.92794 A28 1.82620 -0.00015 -0.00003 -0.00046 -0.00050 1.82570 A29 1.99435 0.00006 0.00072 0.00064 0.00136 1.99571 A30 1.90395 0.00007 0.00044 0.00059 0.00103 1.90498 A31 1.80134 0.00003 0.00009 -0.00022 -0.00013 1.80120 A32 2.00809 0.00003 -0.00050 -0.00045 -0.00095 2.00714 A33 1.92874 -0.00005 -0.00067 -0.00014 -0.00080 1.92794 A34 1.82620 -0.00015 -0.00003 -0.00046 -0.00050 1.82570 A35 1.99435 0.00006 0.00072 0.00064 0.00136 1.99571 A36 1.90395 0.00007 0.00044 0.00059 0.00103 1.90498 A37 1.91084 0.00004 0.00004 0.00022 0.00025 1.91108 A38 2.25422 -0.00005 -0.00043 -0.00024 -0.00067 2.25355 A39 2.11812 0.00001 0.00039 0.00003 0.00042 2.11854 A40 1.95069 0.00022 0.00002 0.00050 0.00050 1.95118 A41 1.91084 0.00004 0.00004 0.00022 0.00025 1.91108 A42 2.25422 -0.00005 -0.00043 -0.00024 -0.00067 2.25355 A43 2.11812 0.00001 0.00039 0.00003 0.00042 2.11854 D1 -0.58094 0.00000 -0.00034 0.00086 0.00052 -0.58043 D2 2.66556 0.00001 -0.00087 -0.00019 -0.00106 2.66450 D3 1.21367 -0.00005 -0.00036 0.00015 -0.00021 1.21346 D4 -1.82301 -0.00004 -0.00088 -0.00091 -0.00179 -1.82480 D5 -2.82675 -0.00003 0.00031 0.00008 0.00039 -2.82636 D6 0.41976 -0.00002 -0.00022 -0.00097 -0.00119 0.41857 D7 0.87269 -0.00008 0.00072 -0.00206 -0.00134 0.87136 D8 -1.15937 0.00000 0.00058 -0.00159 -0.00101 -1.16037 D9 2.93246 0.00001 0.00103 -0.00174 -0.00071 2.93174 D10 -1.03721 -0.00013 0.00032 -0.00255 -0.00222 -1.03943 D11 -3.06927 -0.00004 0.00018 -0.00208 -0.00189 -3.07117 D12 1.02255 -0.00004 0.00063 -0.00223 -0.00160 1.02095 D13 3.10232 -0.00007 0.00017 -0.00113 -0.00096 3.10136 D14 1.07025 0.00002 0.00003 -0.00066 -0.00063 1.06963 D15 -1.12111 0.00002 0.00048 -0.00081 -0.00033 -1.12144 D16 -1.16061 0.00003 0.00030 -0.00012 0.00019 -1.16042 D17 0.81755 -0.00011 0.00009 -0.00101 -0.00093 0.81662 D18 2.98307 -0.00004 -0.00026 -0.00067 -0.00093 2.98215 D19 0.64819 0.00011 -0.00021 0.00145 0.00124 0.64943 D20 2.62634 -0.00004 -0.00043 0.00056 0.00013 2.62647 D21 -1.49131 0.00004 -0.00077 0.00090 0.00013 -1.49118 D22 2.84824 0.00004 -0.00026 -0.00000 -0.00027 2.84797 D23 -1.45680 -0.00010 -0.00048 -0.00090 -0.00139 -1.45818 D24 0.70873 -0.00003 -0.00083 -0.00056 -0.00138 0.70735 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.03261 -0.00001 -0.00057 -0.00121 -0.00178 -3.03438 D27 3.03261 0.00001 0.00057 0.00121 0.00178 3.03438 D28 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D29 0.58094 -0.00000 0.00034 -0.00086 -0.00052 0.58043 D30 2.82675 0.00003 -0.00031 -0.00008 -0.00039 2.82636 D31 -1.21367 0.00005 0.00036 -0.00015 0.00021 -1.21346 D32 -2.66556 -0.00001 0.00087 0.00019 0.00106 -2.66450 D33 -0.41976 0.00002 0.00022 0.00097 0.00119 -0.41857 D34 1.82301 0.00004 0.00088 0.00091 0.00179 1.82480 D35 -0.87269 0.00008 -0.00072 0.00206 0.00134 -0.87136 D36 1.15937 -0.00000 -0.00058 0.00159 0.00101 1.16037 D37 -2.93246 -0.00001 -0.00103 0.00174 0.00071 -2.93174 D38 -3.10232 0.00007 -0.00017 0.00113 0.00096 -3.10136 D39 -1.07025 -0.00002 -0.00003 0.00066 0.00063 -1.06963 D40 1.12111 -0.00002 -0.00048 0.00081 0.00033 1.12144 D41 1.03721 0.00013 -0.00032 0.00255 0.00222 1.03943 D42 3.06927 0.00004 -0.00018 0.00208 0.00189 3.07117 D43 -1.02255 0.00004 -0.00063 0.00223 0.00160 -1.02095 D44 1.16061 -0.00003 -0.00030 0.00012 -0.00019 1.16042 D45 -0.81755 0.00011 -0.00009 0.00101 0.00093 -0.81662 D46 -2.98307 0.00004 0.00026 0.00067 0.00093 -2.98215 D47 -0.64819 -0.00011 0.00021 -0.00145 -0.00124 -0.64943 D48 -2.62634 0.00004 0.00043 -0.00056 -0.00013 -2.62647 D49 1.49131 -0.00004 0.00077 -0.00090 -0.00013 1.49118 D50 -2.84824 -0.00004 0.00026 0.00000 0.00027 -2.84797 D51 1.45680 0.00010 0.00048 0.00090 0.00139 1.45818 D52 -0.70873 0.00003 0.00083 0.00056 0.00138 -0.70735 D53 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10699 0.00001 0.00054 0.00080 0.00133 -2.10566 D55 2.09506 -0.00001 -0.00037 0.00003 -0.00035 2.09472 D56 2.10699 -0.00001 -0.00054 -0.00080 -0.00133 2.10566 D57 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D58 -2.08113 -0.00002 -0.00091 -0.00077 -0.00168 -2.08281 D59 -2.09506 0.00001 0.00037 -0.00003 0.00035 -2.09472 D60 2.08113 0.00002 0.00091 0.00077 0.00168 2.08281 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.96192 -0.00004 -0.00252 -0.00066 -0.00319 1.95873 D63 -1.17419 -0.00003 -0.00267 -0.00051 -0.00318 -1.17737 D64 -0.00165 0.00000 -0.00237 0.00010 -0.00227 -0.00392 D65 -3.13777 0.00001 -0.00251 0.00026 -0.00225 -3.14002 D66 -2.14272 -0.00002 -0.00343 -0.00070 -0.00413 -2.14685 D67 1.00435 -0.00002 -0.00358 -0.00054 -0.00412 1.00023 D68 -1.96192 0.00004 0.00252 0.00066 0.00319 -1.95873 D69 1.17419 0.00003 0.00267 0.00051 0.00318 1.17737 D70 0.00165 -0.00000 0.00237 -0.00010 0.00227 0.00392 D71 3.13777 -0.00001 0.00251 -0.00026 0.00225 3.14002 D72 2.14272 0.00002 0.00343 0.00070 0.00413 2.14685 D73 -1.00435 0.00002 0.00358 0.00054 0.00412 -1.00023 D74 -0.00285 0.00000 -0.00409 0.00017 -0.00391 -0.00677 D75 -3.13947 0.00001 -0.00421 0.00032 -0.00390 3.13981 D76 0.00285 -0.00000 0.00409 -0.00017 0.00391 0.00677 D77 3.13947 -0.00001 0.00421 -0.00032 0.00390 -3.13981 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.005180 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-4.329373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006093 0.043655 0.007762 2 6 0 -0.007261 0.023982 1.530331 3 6 0 1.270197 0.023982 1.937865 4 6 0 2.150966 0.043655 0.695906 5 6 0 1.266072 0.888757 -0.255136 6 1 0 1.159049 1.924391 0.080337 7 1 0 1.599412 0.871469 -1.300025 8 1 0 3.188654 0.348340 0.836739 9 6 0 1.997379 -1.361782 -0.010080 10 6 0 0.527957 -1.361782 -0.478854 11 6 0 -0.094417 -2.558795 0.213828 12 8 0 0.865985 -3.192920 0.998977 13 6 0 2.103640 -2.558795 0.915050 14 8 0 3.053915 -2.963208 1.521186 15 8 0 -1.220148 -2.963208 0.157677 16 1 0 0.399565 -1.466182 -1.560235 17 1 0 2.728281 -1.466182 -0.817329 18 1 0 1.639085 -0.079735 2.952613 19 1 0 -0.895642 -0.079735 2.143986 20 1 0 -0.933631 0.348340 -0.478349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522696 0.000000 3 C 2.314000 1.340889 0.000000 4 C 2.264164 2.314000 1.522696 0.000000 5 C 1.549747 2.357352 2.357352 1.549747 0.000000 6 H 2.213592 2.659759 2.659759 2.213592 1.093861 7 H 2.230074 3.363116 3.363116 2.230074 1.096908 8 H 3.314581 3.286359 2.235658 1.090626 2.276086 9 C 2.447339 2.883018 2.498725 1.580271 2.379031 10 C 1.580271 2.498725 2.883018 2.447339 2.379031 11 C 2.612089 2.900261 3.391933 3.470863 3.735836 12 O 3.495489 3.375404 3.375404 3.495489 4.288701 13 C 3.470863 3.391933 2.900261 2.612089 3.735836 14 O 4.549211 4.277170 3.504080 3.246171 4.603188 15 O 3.246171 3.504080 4.277170 4.549211 4.603188 16 H 2.214222 3.455097 3.900678 3.230663 2.828401 17 H 3.230663 3.900678 3.455097 2.214222 2.828401 18 H 3.375497 2.178095 1.084688 2.317321 3.371464 19 H 2.317321 1.084688 2.178095 3.375497 3.371464 20 H 1.090626 2.235658 3.286359 3.314581 2.276086 6 7 8 9 10 6 H 0.000000 7 H 1.791079 0.000000 8 H 2.678690 2.713876 0.000000 9 C 3.392625 2.609549 2.249613 0.000000 10 C 3.392625 2.609549 3.425582 1.542384 0.000000 11 C 4.657033 4.114307 4.429223 2.420452 1.516575 12 O 5.207365 4.726795 4.238117 2.377250 2.377250 13 C 4.657033 4.114307 3.104001 1.516575 2.420452 14 O 5.436467 4.977907 3.384224 2.454712 3.597942 15 O 5.436467 4.977907 5.555629 3.597942 2.454712 16 H 3.842431 2.640446 4.100853 2.228652 1.093969 17 H 3.842431 2.640446 2.498075 1.093969 2.228652 18 H 3.535098 4.357900 2.657317 3.248010 3.827952 19 H 3.535098 4.357900 4.309712 3.827952 3.248010 20 H 2.678690 2.713876 4.326973 3.425582 2.249613 11 12 13 14 15 11 C 0.000000 12 O 1.393179 0.000000 13 C 2.307199 1.393179 0.000000 14 O 3.432890 2.261085 1.197486 0.000000 15 O 1.197486 2.261085 3.432890 4.486287 0.000000 16 H 2.141289 3.122297 3.197610 4.333799 2.795671 17 H 3.197610 3.122297 2.141289 2.795671 4.333799 18 H 4.080651 3.755835 3.242408 3.516411 4.929634 19 H 3.242408 3.755835 4.080651 4.929634 3.516411 20 H 3.104001 4.238117 4.429223 5.555629 3.384224 16 17 18 19 20 16 H 0.000000 17 H 2.444346 0.000000 18 H 4.881028 4.161856 0.000000 19 H 4.161856 4.881028 2.660585 0.000000 20 H 2.498075 4.100853 4.309712 2.657317 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.137290 1.378575 1.132082 2 6 0 1.307245 1.241412 0.670444 3 6 0 1.307245 1.241412 -0.670444 4 6 0 -0.137290 1.378575 -1.132082 5 6 0 -0.703831 2.272519 -0.000000 6 1 0 -0.268949 3.276217 0.000000 7 1 0 -1.798398 2.344150 -0.000000 8 1 0 -0.293219 1.696940 -2.163487 9 6 0 -0.875013 0.028471 -0.771192 10 6 0 -0.875013 0.028471 0.771192 11 6 0 -0.125718 -1.233400 1.153600 12 8 0 0.277519 -1.902396 0.000000 13 6 0 -0.125718 -1.233400 -1.153600 14 8 0 0.129214 -1.659870 -2.243144 15 8 0 0.129214 -1.659870 2.243144 16 1 0 -1.871417 0.004724 1.222173 17 1 0 -1.871417 0.004724 -1.222173 18 1 0 2.150662 1.068792 -1.330293 19 1 0 2.150662 1.068792 1.330293 20 1 0 -0.293219 1.696940 2.163487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4336290 1.1521605 0.8209695 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.4362276056 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 8.53D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664018/Gau-528.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000043 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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=279620064. 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) = -573.424859032 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0090 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 -0.000068900 -0.000008715 -0.000052821 2 6 -0.000052955 0.000043635 -0.000026749 3 6 0.000058663 0.000043635 0.000008859 4 6 0.000086759 -0.000008715 -0.000003162 5 6 -0.000013148 0.000188408 0.000041213 6 1 -0.000001264 -0.000012618 0.000003963 7 1 -0.000028228 -0.000027606 0.000088483 8 1 -0.000019371 -0.000043968 -0.000007224 9 6 0.000147513 0.000054311 -0.000062117 10 6 -0.000084288 0.000054311 -0.000136066 11 6 0.000102573 -0.000173573 0.000121793 12 8 0.000040008 0.000155263 -0.000125410 13 6 -0.000154154 -0.000173573 0.000039892 14 8 -0.000044062 -0.000013518 0.000024892 15 8 0.000021507 -0.000013518 0.000045809 16 1 0.000007337 -0.000006012 0.000048128 17 1 -0.000033853 -0.000006012 0.000034987 18 1 -0.000016957 -0.000003884 -0.000032843 19 1 0.000032844 -0.000003884 -0.000016956 20 1 0.000019976 -0.000043968 0.000005329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188408 RMS 0.000070749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173955 RMS 0.000036768 Search for a local minimum. Step number 7 out of a maximum of 120 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 4 3 5 6 7 DE= -4.18D-06 DEPred=-4.33D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.2000D+00 5.1950D-02 Trust test= 9.66D-01 RLast= 1.73D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00477 0.00664 0.00960 0.01226 0.01629 Eigenvalues --- 0.01733 0.01917 0.02952 0.03014 0.03754 Eigenvalues --- 0.03823 0.04380 0.04506 0.04698 0.04794 Eigenvalues --- 0.05250 0.05362 0.05364 0.05772 0.06662 Eigenvalues --- 0.07109 0.07384 0.08621 0.09383 0.11799 Eigenvalues --- 0.12955 0.15499 0.15690 0.16297 0.19830 Eigenvalues --- 0.22600 0.23551 0.24164 0.25000 0.25120 Eigenvalues --- 0.26212 0.27162 0.27914 0.29912 0.30864 Eigenvalues --- 0.31511 0.31900 0.31931 0.31956 0.32027 Eigenvalues --- 0.32578 0.32954 0.33459 0.34464 0.36163 Eigenvalues --- 0.50297 0.51226 0.98027 0.99722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-9.17801245D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83087 0.17762 -0.00849 Iteration 1 RMS(Cart)= 0.00035526 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 6.91D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87748 -0.00004 -0.00000 -0.00004 -0.00004 2.87743 R2 2.92860 0.00006 -0.00009 0.00034 0.00025 2.92885 R3 2.98628 0.00005 -0.00005 0.00009 0.00004 2.98632 R4 2.06098 -0.00003 0.00004 -0.00011 -0.00007 2.06092 R5 2.53391 0.00003 0.00002 0.00008 0.00010 2.53401 R6 2.04976 -0.00004 0.00001 -0.00008 -0.00007 2.04969 R7 2.87748 -0.00004 -0.00000 -0.00004 -0.00004 2.87743 R8 2.04976 -0.00004 0.00001 -0.00008 -0.00007 2.04969 R9 2.92860 0.00006 -0.00009 0.00034 0.00025 2.92885 R10 2.06098 -0.00003 0.00004 -0.00011 -0.00007 2.06092 R11 2.98628 0.00005 -0.00005 0.00009 0.00004 2.98632 R12 2.06710 -0.00001 0.00004 -0.00006 -0.00002 2.06708 R13 2.07286 -0.00009 -0.00005 -0.00014 -0.00019 2.07266 R14 2.91468 0.00007 -0.00002 0.00029 0.00027 2.91496 R15 2.86591 0.00011 -0.00001 0.00041 0.00040 2.86631 R16 2.06730 -0.00005 0.00005 -0.00016 -0.00011 2.06719 R17 2.86591 0.00011 -0.00001 0.00041 0.00040 2.86631 R18 2.06730 -0.00005 0.00005 -0.00016 -0.00011 2.06719 R19 2.63273 -0.00017 0.00034 -0.00094 -0.00060 2.63213 R20 2.26292 -0.00002 -0.00006 0.00009 0.00003 2.26295 R21 2.63273 -0.00017 0.00034 -0.00094 -0.00060 2.63213 R22 2.26292 -0.00002 -0.00006 0.00009 0.00003 2.26295 A1 1.74904 -0.00005 -0.00023 -0.00023 -0.00046 1.74858 A2 1.87201 0.00001 -0.00013 0.00027 0.00014 1.87214 A3 2.03604 0.00001 0.00003 -0.00002 0.00002 2.03605 A4 1.72676 0.00002 0.00022 0.00019 0.00041 1.72717 A5 2.06029 0.00002 0.00009 0.00003 0.00012 2.06040 A6 1.98081 -0.00002 0.00001 -0.00019 -0.00018 1.98063 A7 1.87882 0.00002 0.00002 0.00002 0.00004 1.87885 A8 2.17434 -0.00000 -0.00016 0.00025 0.00009 2.17442 A9 2.22475 -0.00001 0.00012 -0.00025 -0.00013 2.22462 A10 1.87882 0.00002 0.00002 0.00002 0.00004 1.87885 A11 2.22475 -0.00001 0.00012 -0.00025 -0.00013 2.22462 A12 2.17434 -0.00000 -0.00016 0.00025 0.00009 2.17442 A13 1.74904 -0.00005 -0.00023 -0.00023 -0.00046 1.74858 A14 2.03604 0.00001 0.00003 -0.00002 0.00002 2.03605 A15 1.87201 0.00001 -0.00013 0.00027 0.00014 1.87214 A16 2.06029 0.00002 0.00009 0.00003 0.00012 2.06040 A17 1.72676 0.00002 0.00022 0.00019 0.00041 1.72717 A18 1.98081 -0.00002 0.00001 -0.00019 -0.00018 1.98063 A19 1.63809 0.00000 0.00012 -0.00017 -0.00004 1.63805 A20 1.96486 0.00002 0.00000 0.00009 0.00009 1.96496 A21 1.98500 -0.00003 -0.00011 -0.00003 -0.00014 1.98486 A22 1.96486 0.00002 0.00000 0.00009 0.00009 1.96496 A23 1.98500 -0.00003 -0.00011 -0.00003 -0.00014 1.98486 A24 1.91431 0.00001 0.00009 0.00002 0.00011 1.91442 A25 1.80120 0.00000 0.00003 -0.00003 -0.00000 1.80120 A26 2.00714 0.00004 0.00014 -0.00008 0.00006 2.00721 A27 1.92794 -0.00001 0.00011 -0.00002 0.00008 1.92803 A28 1.82570 -0.00005 0.00008 -0.00030 -0.00022 1.82548 A29 1.99571 0.00001 -0.00020 0.00022 0.00002 1.99573 A30 1.90498 0.00001 -0.00016 0.00020 0.00004 1.90502 A31 1.80120 0.00000 0.00003 -0.00003 -0.00000 1.80120 A32 2.00714 0.00004 0.00014 -0.00008 0.00006 2.00721 A33 1.92794 -0.00001 0.00011 -0.00002 0.00008 1.92803 A34 1.82570 -0.00005 0.00008 -0.00030 -0.00022 1.82548 A35 1.99571 0.00001 -0.00020 0.00022 0.00002 1.99573 A36 1.90498 0.00001 -0.00016 0.00020 0.00004 1.90502 A37 1.91108 0.00001 -0.00004 0.00018 0.00014 1.91123 A38 2.25355 0.00004 0.00010 -0.00005 0.00005 2.25360 A39 2.11854 -0.00006 -0.00006 -0.00014 -0.00019 2.11835 A40 1.95118 0.00008 -0.00008 0.00025 0.00016 1.95135 A41 1.91108 0.00001 -0.00004 0.00018 0.00014 1.91123 A42 2.25355 0.00004 0.00010 -0.00005 0.00005 2.25360 A43 2.11854 -0.00006 -0.00006 -0.00014 -0.00019 2.11835 D1 -0.58043 -0.00003 -0.00010 -0.00029 -0.00039 -0.58082 D2 2.66450 -0.00001 0.00014 -0.00044 -0.00030 2.66420 D3 1.21346 -0.00001 0.00002 -0.00010 -0.00008 1.21338 D4 -1.82480 0.00000 0.00027 -0.00025 0.00002 -1.82478 D5 -2.82636 -0.00002 -0.00005 -0.00013 -0.00019 -2.82654 D6 0.41857 -0.00000 0.00019 -0.00029 -0.00009 0.41848 D7 0.87136 0.00004 0.00025 0.00041 0.00067 0.87203 D8 -1.16037 0.00001 0.00019 0.00036 0.00056 -1.15982 D9 2.93174 0.00000 0.00016 0.00028 0.00044 2.93219 D10 -1.03943 0.00004 0.00039 0.00014 0.00053 -1.03890 D11 -3.07117 0.00001 0.00033 0.00009 0.00042 -3.07075 D12 1.02095 -0.00000 0.00030 0.00001 0.00031 1.02126 D13 3.10136 0.00003 0.00017 0.00022 0.00039 3.10175 D14 1.06963 -0.00000 0.00011 0.00017 0.00028 1.06991 D15 -1.12144 -0.00001 0.00008 0.00009 0.00016 -1.12128 D16 -1.16042 0.00002 -0.00002 0.00011 0.00009 -1.16033 D17 0.81662 -0.00002 0.00016 -0.00030 -0.00014 0.81647 D18 2.98215 0.00001 0.00015 -0.00011 0.00003 2.98218 D19 0.64943 -0.00002 -0.00022 -0.00000 -0.00022 0.64922 D20 2.62647 -0.00006 -0.00004 -0.00042 -0.00046 2.62602 D21 -1.49118 -0.00003 -0.00005 -0.00023 -0.00028 -1.49146 D22 2.84797 0.00002 0.00003 0.00006 0.00010 2.84806 D23 -1.45818 -0.00003 0.00021 -0.00035 -0.00014 -1.45832 D24 0.70735 0.00001 0.00020 -0.00016 0.00004 0.70739 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.03438 0.00002 0.00028 -0.00020 0.00008 -3.03430 D27 3.03438 -0.00002 -0.00028 0.00020 -0.00008 3.03430 D28 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D29 0.58043 0.00003 0.00010 0.00029 0.00039 0.58082 D30 2.82636 0.00002 0.00005 0.00013 0.00019 2.82654 D31 -1.21346 0.00001 -0.00002 0.00010 0.00008 -1.21338 D32 -2.66450 0.00001 -0.00014 0.00044 0.00030 -2.66420 D33 -0.41857 0.00000 -0.00019 0.00029 0.00009 -0.41848 D34 1.82480 -0.00000 -0.00027 0.00025 -0.00002 1.82478 D35 -0.87136 -0.00004 -0.00025 -0.00041 -0.00067 -0.87203 D36 1.16037 -0.00001 -0.00019 -0.00036 -0.00056 1.15982 D37 -2.93174 -0.00000 -0.00016 -0.00028 -0.00044 -2.93219 D38 -3.10136 -0.00003 -0.00017 -0.00022 -0.00039 -3.10175 D39 -1.06963 0.00000 -0.00011 -0.00017 -0.00028 -1.06991 D40 1.12144 0.00001 -0.00008 -0.00009 -0.00016 1.12128 D41 1.03943 -0.00004 -0.00039 -0.00014 -0.00053 1.03890 D42 3.07117 -0.00001 -0.00033 -0.00009 -0.00042 3.07075 D43 -1.02095 0.00000 -0.00030 -0.00001 -0.00031 -1.02126 D44 1.16042 -0.00002 0.00002 -0.00011 -0.00009 1.16033 D45 -0.81662 0.00002 -0.00016 0.00030 0.00014 -0.81647 D46 -2.98215 -0.00001 -0.00015 0.00011 -0.00003 -2.98218 D47 -0.64943 0.00002 0.00022 0.00000 0.00022 -0.64922 D48 -2.62647 0.00006 0.00004 0.00042 0.00046 -2.62602 D49 1.49118 0.00003 0.00005 0.00023 0.00028 1.49146 D50 -2.84797 -0.00002 -0.00003 -0.00006 -0.00010 -2.84806 D51 1.45818 0.00003 -0.00021 0.00035 0.00014 1.45832 D52 -0.70735 -0.00001 -0.00020 0.00016 -0.00004 -0.70739 D53 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D54 -2.10566 -0.00002 -0.00020 0.00023 0.00003 -2.10563 D55 2.09472 -0.00000 0.00004 0.00007 0.00011 2.09483 D56 2.10566 0.00002 0.00020 -0.00023 -0.00003 2.10563 D57 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D58 -2.08281 0.00002 0.00025 -0.00016 0.00009 -2.08273 D59 -2.09472 0.00000 -0.00004 -0.00007 -0.00011 -2.09483 D60 2.08281 -0.00002 -0.00025 0.00016 -0.00009 2.08273 D61 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 1.95873 -0.00001 0.00044 -0.00008 0.00036 1.95909 D63 -1.17737 -0.00000 0.00043 0.00005 0.00048 -1.17689 D64 -0.00392 0.00000 0.00029 0.00018 0.00047 -0.00345 D65 -3.14002 0.00001 0.00028 0.00031 0.00059 -3.13943 D66 -2.14685 0.00001 0.00056 -0.00001 0.00055 -2.14630 D67 1.00023 0.00002 0.00055 0.00012 0.00068 1.00091 D68 -1.95873 0.00001 -0.00044 0.00008 -0.00036 -1.95909 D69 1.17737 0.00000 -0.00043 -0.00005 -0.00048 1.17689 D70 0.00392 -0.00000 -0.00029 -0.00018 -0.00047 0.00345 D71 3.14002 -0.00001 -0.00028 -0.00031 -0.00059 3.13943 D72 2.14685 -0.00001 -0.00056 0.00001 -0.00055 2.14630 D73 -1.00023 -0.00002 -0.00055 -0.00012 -0.00068 -1.00091 D74 -0.00677 0.00000 0.00050 0.00031 0.00081 -0.00596 D75 3.13981 0.00001 0.00049 0.00043 0.00092 3.14073 D76 0.00677 -0.00000 -0.00050 -0.00031 -0.00081 0.00596 D77 -3.13981 -0.00001 -0.00049 -0.00043 -0.00092 -3.14073 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-4.588508D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5497 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.5803 -DE/DX = 0.0001 ! ! R4 R(1,20) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3409 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0847 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5227 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5497 -DE/DX = 0.0001 ! ! R10 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5803 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0969 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.5424 -DE/DX = 0.0001 ! ! R15 R(9,13) 1.5166 -DE/DX = 0.0001 ! ! R16 R(9,17) 1.094 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5166 -DE/DX = 0.0001 ! ! R18 R(10,16) 1.094 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3932 -DE/DX = -0.0002 ! ! R20 R(11,15) 1.1975 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3932 -DE/DX = -0.0002 ! ! R22 R(13,14) 1.1975 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.2126 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.258 -DE/DX = 0.0 ! ! A3 A(2,1,20) 116.6563 -DE/DX = 0.0 ! ! A4 A(5,1,10) 98.936 -DE/DX = 0.0 ! ! A5 A(5,1,20) 118.0459 -DE/DX = 0.0 ! ! A6 A(10,1,20) 113.492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6482 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.5802 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.4688 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.6482 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.4688 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.5802 -DE/DX = 0.0 ! ! A13 A(3,4,5) 100.2126 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.6563 -DE/DX = 0.0 ! ! A15 A(3,4,9) 107.258 -DE/DX = 0.0 ! ! A16 A(5,4,8) 118.0459 -DE/DX = 0.0 ! ! A17 A(5,4,9) 98.936 -DE/DX = 0.0 ! ! A18 A(8,4,9) 113.492 -DE/DX = 0.0 ! ! A19 A(1,5,4) 93.8558 -DE/DX = 0.0 ! ! A20 A(1,5,6) 112.5784 -DE/DX = 0.0 ! ! A21 A(1,5,7) 113.732 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5784 -DE/DX = 0.0 ! ! A23 A(4,5,7) 113.732 -DE/DX = 0.0 ! ! A24 A(6,5,7) 109.6819 -DE/DX = 0.0 ! ! A25 A(4,9,10) 103.2013 -DE/DX = 0.0 ! ! A26 A(4,9,13) 115.0008 -DE/DX = 0.0 ! ! A27 A(4,9,17) 110.4629 -DE/DX = 0.0 ! ! A28 A(10,9,13) 104.6049 -DE/DX = -0.0001 ! ! A29 A(10,9,17) 114.3458 -DE/DX = 0.0 ! ! A30 A(13,9,17) 109.1473 -DE/DX = 0.0 ! ! A31 A(1,10,9) 103.2013 -DE/DX = 0.0 ! ! A32 A(1,10,11) 115.0008 -DE/DX = 0.0 ! ! A33 A(1,10,16) 110.4629 -DE/DX = 0.0 ! ! A34 A(9,10,11) 104.6049 -DE/DX = -0.0001 ! ! A35 A(9,10,16) 114.3458 -DE/DX = 0.0 ! ! A36 A(11,10,16) 109.1473 -DE/DX = 0.0 ! ! A37 A(10,11,12) 109.4971 -DE/DX = 0.0 ! ! A38 A(10,11,15) 129.1188 -DE/DX = 0.0 ! ! A39 A(12,11,15) 121.3834 -DE/DX = -0.0001 ! ! A40 A(11,12,13) 111.7946 -DE/DX = 0.0001 ! ! A41 A(9,13,12) 109.4971 -DE/DX = 0.0 ! ! A42 A(9,13,14) 129.1188 -DE/DX = 0.0 ! ! A43 A(12,13,14) 121.3834 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) -33.256 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) 152.6647 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 69.5259 -DE/DX = 0.0 ! ! D4 D(10,1,2,19) -104.5535 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -161.9382 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) 23.9824 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 49.9251 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) -66.4845 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) 167.9766 -DE/DX = 0.0 ! ! D10 D(10,1,5,4) -59.5552 -DE/DX = 0.0 ! ! D11 D(10,1,5,6) -175.9648 -DE/DX = 0.0 ! ! D12 D(10,1,5,7) 58.4963 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) 177.6948 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 61.2851 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -64.2538 -DE/DX = 0.0 ! ! D16 D(2,1,10,9) -66.4872 -DE/DX = 0.0 ! ! D17 D(2,1,10,11) 46.7887 -DE/DX = 0.0 ! ! D18 D(2,1,10,16) 170.8645 -DE/DX = 0.0 ! ! D19 D(5,1,10,9) 37.2099 -DE/DX = 0.0 ! ! D20 D(5,1,10,11) 150.4858 -DE/DX = -0.0001 ! ! D21 D(5,1,10,16) -85.4384 -DE/DX = 0.0 ! ! D22 D(20,1,10,9) 163.1765 -DE/DX = 0.0 ! ! D23 D(20,1,10,11) -83.5477 -DE/DX = 0.0 ! ! D24 D(20,1,10,16) 40.5282 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) -173.8573 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) 173.8573 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 33.256 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 161.9382 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) -69.5259 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -152.6647 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -23.9824 -DE/DX = 0.0 ! ! D34 D(18,3,4,9) 104.5535 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) -49.9251 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 66.4845 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) -167.9766 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -177.6948 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -61.2851 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 64.2538 -DE/DX = 0.0 ! ! D41 D(9,4,5,1) 59.5552 -DE/DX = 0.0 ! ! D42 D(9,4,5,6) 175.9648 -DE/DX = 0.0 ! ! D43 D(9,4,5,7) -58.4963 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) 66.4872 -DE/DX = 0.0 ! ! D45 D(3,4,9,13) -46.7887 -DE/DX = 0.0 ! ! D46 D(3,4,9,17) -170.8645 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) -37.2099 -DE/DX = 0.0 ! ! D48 D(5,4,9,13) -150.4858 -DE/DX = 0.0001 ! ! D49 D(5,4,9,17) 85.4384 -DE/DX = 0.0 ! ! D50 D(8,4,9,10) -163.1765 -DE/DX = 0.0 ! ! D51 D(8,4,9,13) 83.5477 -DE/DX = 0.0 ! ! D52 D(8,4,9,17) -40.5282 -DE/DX = 0.0 ! ! D53 D(4,9,10,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,10,11) -120.6452 -DE/DX = 0.0 ! ! D55 D(4,9,10,16) 120.0184 -DE/DX = 0.0 ! ! D56 D(13,9,10,1) 120.6452 -DE/DX = 0.0 ! ! D57 D(13,9,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(13,9,10,16) -119.3364 -DE/DX = 0.0 ! ! D59 D(17,9,10,1) -120.0184 -DE/DX = 0.0 ! ! D60 D(17,9,10,11) 119.3364 -DE/DX = 0.0 ! ! D61 D(17,9,10,16) 0.0 -DE/DX = 0.0 ! ! D62 D(4,9,13,12) 112.2272 -DE/DX = 0.0 ! ! D63 D(4,9,13,14) -67.4582 -DE/DX = 0.0 ! ! D64 D(10,9,13,12) -0.2247 -DE/DX = 0.0 ! ! D65 D(10,9,13,14) -179.9101 -DE/DX = 0.0 ! ! D66 D(17,9,13,12) -123.0056 -DE/DX = 0.0 ! ! D67 D(17,9,13,14) 57.309 -DE/DX = 0.0 ! ! D68 D(1,10,11,12) -112.2272 -DE/DX = 0.0 ! ! D69 D(1,10,11,15) 67.4582 -DE/DX = 0.0 ! ! D70 D(9,10,11,12) 0.2247 -DE/DX = 0.0 ! ! D71 D(9,10,11,15) 179.9101 -DE/DX = 0.0 ! ! D72 D(16,10,11,12) 123.0056 -DE/DX = 0.0 ! ! D73 D(16,10,11,15) -57.309 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) -0.3878 -DE/DX = 0.0 ! ! D75 D(15,11,12,13) 179.8981 -DE/DX = 0.0 ! ! D76 D(11,12,13,9) 0.3878 -DE/DX = 0.0 ! ! D77 D(11,12,13,14) -179.8981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006093 0.043655 0.007762 2 6 0 -0.007261 0.023982 1.530331 3 6 0 1.270197 0.023982 1.937865 4 6 0 2.150966 0.043655 0.695906 5 6 0 1.266072 0.888757 -0.255136 6 1 0 1.159049 1.924391 0.080337 7 1 0 1.599412 0.871469 -1.300025 8 1 0 3.188654 0.348340 0.836739 9 6 0 1.997379 -1.361782 -0.010080 10 6 0 0.527957 -1.361782 -0.478854 11 6 0 -0.094417 -2.558795 0.213828 12 8 0 0.865985 -3.192920 0.998977 13 6 0 2.103640 -2.558795 0.915050 14 8 0 3.053915 -2.963208 1.521186 15 8 0 -1.220148 -2.963208 0.157677 16 1 0 0.399565 -1.466182 -1.560235 17 1 0 2.728281 -1.466182 -0.817329 18 1 0 1.639085 -0.079735 2.952613 19 1 0 -0.895642 -0.079735 2.143986 20 1 0 -0.933631 0.348340 -0.478349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522696 0.000000 3 C 2.314000 1.340889 0.000000 4 C 2.264164 2.314000 1.522696 0.000000 5 C 1.549747 2.357352 2.357352 1.549747 0.000000 6 H 2.213592 2.659759 2.659759 2.213592 1.093861 7 H 2.230074 3.363116 3.363116 2.230074 1.096908 8 H 3.314581 3.286359 2.235658 1.090626 2.276086 9 C 2.447339 2.883018 2.498725 1.580271 2.379031 10 C 1.580271 2.498725 2.883018 2.447339 2.379031 11 C 2.612089 2.900261 3.391933 3.470863 3.735836 12 O 3.495489 3.375404 3.375404 3.495489 4.288701 13 C 3.470863 3.391933 2.900261 2.612089 3.735836 14 O 4.549211 4.277170 3.504080 3.246171 4.603188 15 O 3.246171 3.504080 4.277170 4.549211 4.603188 16 H 2.214222 3.455097 3.900678 3.230663 2.828401 17 H 3.230663 3.900678 3.455097 2.214222 2.828401 18 H 3.375497 2.178095 1.084688 2.317321 3.371464 19 H 2.317321 1.084688 2.178095 3.375497 3.371464 20 H 1.090626 2.235658 3.286359 3.314581 2.276086 6 7 8 9 10 6 H 0.000000 7 H 1.791079 0.000000 8 H 2.678690 2.713876 0.000000 9 C 3.392625 2.609549 2.249613 0.000000 10 C 3.392625 2.609549 3.425582 1.542384 0.000000 11 C 4.657033 4.114307 4.429223 2.420452 1.516575 12 O 5.207365 4.726795 4.238117 2.377250 2.377250 13 C 4.657033 4.114307 3.104001 1.516575 2.420452 14 O 5.436467 4.977907 3.384224 2.454712 3.597942 15 O 5.436467 4.977907 5.555629 3.597942 2.454712 16 H 3.842431 2.640446 4.100853 2.228652 1.093969 17 H 3.842431 2.640446 2.498075 1.093969 2.228652 18 H 3.535098 4.357900 2.657317 3.248010 3.827952 19 H 3.535098 4.357900 4.309712 3.827952 3.248010 20 H 2.678690 2.713876 4.326973 3.425582 2.249613 11 12 13 14 15 11 C 0.000000 12 O 1.393179 0.000000 13 C 2.307199 1.393179 0.000000 14 O 3.432890 2.261085 1.197486 0.000000 15 O 1.197486 2.261085 3.432890 4.486287 0.000000 16 H 2.141289 3.122297 3.197610 4.333799 2.795671 17 H 3.197610 3.122297 2.141289 2.795671 4.333799 18 H 4.080651 3.755835 3.242408 3.516411 4.929634 19 H 3.242408 3.755835 4.080651 4.929634 3.516411 20 H 3.104001 4.238117 4.429223 5.555629 3.384224 16 17 18 19 20 16 H 0.000000 17 H 2.444346 0.000000 18 H 4.881028 4.161856 0.000000 19 H 4.161856 4.881028 2.660585 0.000000 20 H 2.498075 4.100853 4.309712 2.657317 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.137290 1.378575 1.132082 2 6 0 1.307245 1.241412 0.670444 3 6 0 1.307245 1.241412 -0.670444 4 6 0 -0.137290 1.378575 -1.132082 5 6 0 -0.703831 2.272519 0.000000 6 1 0 -0.268949 3.276217 0.000000 7 1 0 -1.798398 2.344150 0.000000 8 1 0 -0.293219 1.696940 -2.163487 9 6 0 -0.875013 0.028471 -0.771192 10 6 0 -0.875013 0.028471 0.771192 11 6 0 -0.125718 -1.233400 1.153600 12 8 0 0.277519 -1.902396 -0.000000 13 6 0 -0.125718 -1.233400 -1.153600 14 8 0 0.129214 -1.659870 -2.243144 15 8 0 0.129214 -1.659870 2.243144 16 1 0 -1.871417 0.004724 1.222173 17 1 0 -1.871417 0.004724 -1.222173 18 1 0 2.150662 1.068792 -1.330293 19 1 0 2.150662 1.068792 1.330293 20 1 0 -0.293219 1.696940 2.163487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4336290 1.1521605 0.8209695 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21742 -19.15897 -19.15896 -10.33524 -10.33522 Alpha occ. eigenvalues -- -10.23026 -10.23005 -10.22555 -10.22554 -10.21047 Alpha occ. eigenvalues -- -10.20516 -10.20432 -1.13554 -1.07164 -1.03231 Alpha occ. eigenvalues -- -0.91412 -0.79790 -0.75650 -0.73222 -0.67832 Alpha occ. eigenvalues -- -0.62503 -0.60060 -0.56916 -0.54859 -0.54631 Alpha occ. eigenvalues -- -0.50947 -0.48006 -0.46706 -0.45743 -0.44036 Alpha occ. eigenvalues -- -0.42800 -0.41802 -0.41579 -0.39298 -0.38777 Alpha occ. eigenvalues -- -0.37489 -0.36016 -0.35948 -0.33918 -0.32758 Alpha occ. eigenvalues -- -0.30009 -0.27756 -0.26592 Alpha virt. eigenvalues -- -0.02977 -0.00758 -0.00551 0.07229 0.11348 Alpha virt. eigenvalues -- 0.11641 0.12694 0.13986 0.13995 0.14926 Alpha virt. eigenvalues -- 0.15293 0.16351 0.17067 0.17299 0.20281 Alpha virt. eigenvalues -- 0.20937 0.22088 0.25003 0.26791 0.28951 Alpha virt. eigenvalues -- 0.31239 0.33273 0.33704 0.36534 0.40834 Alpha virt. eigenvalues -- 0.44052 0.49182 0.49919 0.54253 0.54355 Alpha virt. eigenvalues -- 0.57085 0.57132 0.57525 0.59399 0.59598 Alpha virt. eigenvalues -- 0.59626 0.60668 0.63778 0.64180 0.66033 Alpha virt. eigenvalues -- 0.67612 0.68270 0.70654 0.71057 0.75960 Alpha virt. eigenvalues -- 0.76871 0.78825 0.80947 0.81128 0.81503 Alpha virt. eigenvalues -- 0.82366 0.82980 0.85046 0.86402 0.86936 Alpha virt. eigenvalues -- 0.90857 0.91858 0.93374 0.93714 0.94397 Alpha virt. eigenvalues -- 0.95134 0.97482 0.99790 1.03506 1.03605 Alpha virt. eigenvalues -- 1.05161 1.08275 1.13047 1.17834 1.19775 Alpha virt. eigenvalues -- 1.21339 1.26420 1.34700 1.34930 1.36484 Alpha virt. eigenvalues -- 1.38781 1.41079 1.44756 1.48148 1.50835 Alpha virt. eigenvalues -- 1.56371 1.56503 1.60321 1.63712 1.66302 Alpha virt. eigenvalues -- 1.68501 1.68670 1.71433 1.74704 1.75489 Alpha virt. eigenvalues -- 1.75736 1.77678 1.80286 1.81577 1.81675 Alpha virt. eigenvalues -- 1.82991 1.85202 1.85863 1.89959 1.90364 Alpha virt. eigenvalues -- 1.94089 1.97137 2.00231 2.00486 2.02664 Alpha virt. eigenvalues -- 2.04905 2.08236 2.12467 2.14279 2.17186 Alpha virt. eigenvalues -- 2.17616 2.19873 2.21991 2.25350 2.29169 Alpha virt. eigenvalues -- 2.29721 2.37192 2.42550 2.43990 2.44556 Alpha virt. eigenvalues -- 2.44845 2.47601 2.48099 2.49706 2.58208 Alpha virt. eigenvalues -- 2.61597 2.62127 2.66636 2.69500 2.71649 Alpha virt. eigenvalues -- 2.72128 2.72839 2.77299 2.81541 2.83203 Alpha virt. eigenvalues -- 2.85732 2.90549 2.98135 2.99144 3.14344 Alpha virt. eigenvalues -- 3.21540 4.03177 4.05303 4.15479 4.22604 Alpha virt. eigenvalues -- 4.34337 4.40555 4.41371 4.50323 4.56475 Alpha virt. eigenvalues -- 4.69939 4.74832 4.91600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995435 0.384599 -0.065390 -0.039827 0.358539 -0.029913 2 C 0.384599 4.968251 0.655506 -0.065390 -0.065696 0.000625 3 C -0.065390 0.655506 4.968251 0.384599 -0.065696 0.000625 4 C -0.039827 -0.065390 0.384599 4.995435 0.358539 -0.029913 5 C 0.358539 -0.065696 -0.065696 0.358539 5.148833 0.365538 6 H -0.029913 0.000625 0.000625 -0.029913 0.365538 0.552606 7 H -0.038130 0.006231 0.006231 -0.038130 0.360916 -0.030016 8 H 0.004989 0.006644 -0.035518 0.373697 -0.031550 -0.001182 9 C -0.061461 -0.034232 -0.031580 0.328516 -0.071473 0.006039 10 C 0.328516 -0.031580 -0.034232 -0.061461 -0.071473 0.006039 11 C -0.027320 -0.000633 0.001664 0.000880 0.004406 -0.000087 12 O -0.000128 -0.000050 -0.000050 -0.000128 -0.000150 0.000004 13 C 0.000880 0.001664 -0.000633 -0.027320 0.004406 -0.000087 14 O -0.000043 -0.000042 -0.000904 0.001522 0.000029 0.000000 15 O 0.001522 -0.000904 -0.000042 -0.000043 0.000029 0.000000 16 H -0.021794 0.003846 0.000984 0.002178 -0.002861 -0.000056 17 H 0.002178 0.000984 0.003846 -0.021794 -0.002861 -0.000056 18 H 0.006149 -0.043351 0.370010 -0.042888 0.004546 0.000009 19 H -0.042888 0.370010 -0.043351 0.006149 0.004546 0.000009 20 H 0.373697 -0.035518 0.006644 0.004989 -0.031550 -0.001182 7 8 9 10 11 12 1 C -0.038130 0.004989 -0.061461 0.328516 -0.027320 -0.000128 2 C 0.006231 0.006644 -0.034232 -0.031580 -0.000633 -0.000050 3 C 0.006231 -0.035518 -0.031580 -0.034232 0.001664 -0.000050 4 C -0.038130 0.373697 0.328516 -0.061461 0.000880 -0.000128 5 C 0.360916 -0.031550 -0.071473 -0.071473 0.004406 -0.000150 6 H -0.030016 -0.001182 0.006039 0.006039 -0.000087 0.000004 7 H 0.594349 -0.001476 -0.000324 -0.000324 0.000214 0.000001 8 H -0.001476 0.572957 -0.037747 0.006024 -0.000051 -0.000028 9 C -0.000324 -0.037747 5.461312 0.250741 -0.041184 -0.094139 10 C -0.000324 0.006024 0.250741 5.461312 0.297870 -0.094139 11 C 0.000214 -0.000051 -0.041184 0.297870 4.341868 0.213312 12 O 0.000001 -0.000028 -0.094139 -0.094139 0.213312 8.334778 13 C 0.000214 -0.000840 0.297870 -0.041184 -0.013620 0.213312 14 O -0.000000 0.000928 -0.074480 0.003071 0.000073 -0.065801 15 O -0.000000 0.000001 0.003071 -0.074480 0.613872 -0.065801 16 H 0.000999 -0.000104 -0.025574 0.349687 -0.024372 0.001887 17 H 0.000999 -0.003137 0.349687 -0.025574 0.003162 0.001887 18 H -0.000105 -0.002356 0.001083 -0.000357 -0.000105 -0.000028 19 H -0.000105 -0.000112 -0.000357 0.001083 0.001689 -0.000028 20 H -0.001476 -0.000151 0.006024 -0.037747 -0.000840 -0.000028 13 14 15 16 17 18 1 C 0.000880 -0.000043 0.001522 -0.021794 0.002178 0.006149 2 C 0.001664 -0.000042 -0.000904 0.003846 0.000984 -0.043351 3 C -0.000633 -0.000904 -0.000042 0.000984 0.003846 0.370010 4 C -0.027320 0.001522 -0.000043 0.002178 -0.021794 -0.042888 5 C 0.004406 0.000029 0.000029 -0.002861 -0.002861 0.004546 6 H -0.000087 0.000000 0.000000 -0.000056 -0.000056 0.000009 7 H 0.000214 -0.000000 -0.000000 0.000999 0.000999 -0.000105 8 H -0.000840 0.000928 0.000001 -0.000104 -0.003137 -0.002356 9 C 0.297870 -0.074480 0.003071 -0.025574 0.349687 0.001083 10 C -0.041184 0.003071 -0.074480 0.349687 -0.025574 -0.000357 11 C -0.013620 0.000073 0.613872 -0.024372 0.003162 -0.000105 12 O 0.213312 -0.065801 -0.065801 0.001887 0.001887 -0.000028 13 C 4.341868 0.613872 0.000073 0.003162 -0.024372 0.001689 14 O 0.613872 7.954605 -0.000029 -0.000036 -0.000698 -0.000033 15 O 0.000073 -0.000029 7.954605 -0.000698 -0.000036 -0.000000 16 H 0.003162 -0.000036 -0.000698 0.534565 -0.004214 0.000017 17 H -0.024372 -0.000698 -0.000036 -0.004214 0.534565 -0.000128 18 H 0.001689 -0.000033 -0.000000 0.000017 -0.000128 0.553970 19 H -0.000105 -0.000000 -0.000033 -0.000128 0.000017 -0.003926 20 H -0.000051 0.000001 0.000928 -0.003137 -0.000104 -0.000112 19 20 1 C -0.042888 0.373697 2 C 0.370010 -0.035518 3 C -0.043351 0.006644 4 C 0.006149 0.004989 5 C 0.004546 -0.031550 6 H 0.000009 -0.001182 7 H -0.000105 -0.001476 8 H -0.000112 -0.000151 9 C -0.000357 0.006024 10 C 0.001083 -0.037747 11 C 0.001689 -0.000840 12 O -0.000028 -0.000028 13 C -0.000105 -0.000051 14 O -0.000000 0.000001 15 O -0.000033 0.000928 16 H -0.000128 -0.003137 17 H 0.000017 -0.000104 18 H -0.003926 -0.000112 19 H 0.553970 -0.002356 20 H -0.002356 0.572957 Mulliken charges: 1 1 C -0.129609 2 C -0.120964 3 C -0.120964 4 C -0.129609 5 C -0.267015 6 H 0.160996 7 H 0.139933 8 H 0.149012 9 C -0.231790 10 C -0.231790 11 C 0.629203 12 O -0.444683 13 C 0.629203 14 O -0.432034 15 O -0.432034 16 H 0.185651 17 H 0.185651 18 H 0.155916 19 H 0.155916 20 H 0.149012 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019403 2 C 0.034952 3 C 0.034952 4 C 0.019403 5 C 0.033914 9 C -0.046139 10 C -0.046139 11 C 0.629203 12 O -0.444683 13 C 0.629203 14 O -0.432034 15 O -0.432034 Electronic spatial extent (au): = 1521.8550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8951 Y= 4.4204 Z= -0.0000 Tot= 4.8096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2996 YY= -74.1050 ZZ= -76.5238 XY= 2.1773 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6765 YY= -3.1288 ZZ= -5.5477 XY= 2.1773 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1323 YYY= -1.6566 ZZZ= -0.0000 XYY= -7.5779 XXY= -6.2592 XXZ= -0.0000 XZZ= -1.3684 YZZ= 21.6115 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.4897 YYYY= -944.5394 ZZZZ= -745.7167 XXXY= -1.6004 XXXZ= -0.0000 YYYX= -1.1608 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -208.4457 XXZZ= -152.0583 YYZZ= -299.9440 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 6.0932 N-N= 7.204362276056D+02 E-N=-2.777419108397D+03 KE= 5.682944451404D+02 Symmetry A' KE= 3.398541092841D+02 Symmetry A" KE= 2.284403358563D+02 B after Tr= 0.000095 -0.006511 -0.000299 Rot= 1.000000 -0.000410 0.000000 -0.000131 Ang= -0.05 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 C,4,B8,3,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 O,11,B11,10,A10,1,D9,0 C,9,B12,4,A11,3,D10,0 O,13,B13,9,A12,4,D11,0 O,11,B14,10,A13,1,D12,0 H,10,B15,1,A14,2,D13,0 H,9,B16,4,A15,3,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52269628 B2=1.34088882 B3=1.52269628 B4=1.54974693 B5=1.0938615 B6=1.09690841 B7=1.09062617 B8=1.58027127 B9=1.58027127 B10=1.51657461 B11=1.39317878 B12=1.51657461 B13=1.19748597 B14=1.19748597 B15=1.09396873 B16=1.09396873 B17=1.08468844 B18=1.08468844 B19=1.09062617 A1=107.64817978 A2=107.64817978 A3=100.21258917 A4=112.57839949 A5=113.73201065 A6=116.65628314 A7=107.25803422 A8=107.25803422 A9=115.00079574 A10=109.49706132 A11=115.00079574 A12=129.11883213 A13=129.11883213 A14=110.46286059 A15=110.46286059 A16=127.46882976 A17=127.46882976 A18=116.65628314 D1=0. D2=33.2559917 D3=66.48451656 D4=-167.97657621 D5=161.93824676 D6=-69.525853 D7=69.525853 D8=46.78865545 D9=-112.22721227 D10=-46.78865545 D11=-67.45822598 D12=67.45822598 D13=170.86449766 D14=-170.86449766 D15=-173.85734158 D16=173.85734158 D17=-161.93824676 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C9H8O3\BESSELMAN\25-Nov-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H8O3 endo\\0,1\C,- 0.0060925675,0.0436547194,0.0077624214\C,-0.0072614277,0.0239817236,1. 5303311594\C,1.270196619,0.0239817235,1.9378649351\C,2.1509655757,0.04 36547193,0.6959056068\C,1.2660716942,0.8887570766,-0.2551361229\H,1.15 90491942,1.9243905739,0.0803373079\H,1.5994115607,0.8714690439,-1.3000 254551\H,3.1886544895,0.3483398019,0.8367393834\C,1.9973790083,-1.3617 820227,-0.0100802349\C,0.5279571929,-1.3617820226,-0.4788541583\C,-0.0 944171847,-2.5587951332,0.2138278068\O,0.8659852796,-3.19292002,0.9989 773761\C,2.103639921,-2.5587951334,0.9150504526\O,3.0539150421,-2.9632 077508,1.5211859854\O,-1.2201481532,-2.9632077505,0.1576773239\H,0.399 5646573,-1.4661820981,-1.5602345599\H,2.7282807592,-1.4661820983,-0.81 73291722\H,1.6390846992,-0.0797349048,2.9526129121\H,-0.8956415399,-0. 0797349046,2.1439863139\H,-0.9336311494,0.3483398022,-0.478349308\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-573.424859\RMSD=3.915e-09\RMSF=7. 075e-05\Dipole=0.268692,1.6730055,-0.8422436\Quadrupole=-3.1771724,-2. 0071474,5.1843198,-0.7009623,-2.9697152,2.197241\PG=CS [SG(C1H2O1),X(C 8H6O2)]\\@ The archive entry for this job was punched. THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 19 minutes 23.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 45.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 25 07:29:18 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/664018/Gau-528.chk" ----------- C9H8O3 endo ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0060925675,0.0436547194,0.0077624214 C,0,-0.0072614277,0.0239817236,1.5303311594 C,0,1.270196619,0.0239817235,1.9378649351 C,0,2.1509655757,0.0436547193,0.6959056068 C,0,1.2660716942,0.8887570766,-0.2551361229 H,0,1.1590491942,1.9243905739,0.0803373079 H,0,1.5994115607,0.8714690439,-1.3000254551 H,0,3.1886544895,0.3483398019,0.8367393834 C,0,1.9973790083,-1.3617820227,-0.0100802349 C,0,0.5279571929,-1.3617820226,-0.4788541583 C,0,-0.0944171847,-2.5587951332,0.2138278068 O,0,0.8659852796,-3.19292002,0.9989773761 C,0,2.103639921,-2.5587951334,0.9150504526 O,0,3.0539150421,-2.9632077508,1.5211859854 O,0,-1.2201481532,-2.9632077505,0.1576773239 H,0,0.3995646573,-1.4661820981,-1.5602345599 H,0,2.7282807592,-1.4661820983,-0.8173291722 H,0,1.6390846992,-0.0797349048,2.9526129121 H,0,-0.8956415399,-0.0797349046,2.1439863139 H,0,-0.9336311494,0.3483398022,-0.478349308 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5497 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5803 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3409 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0847 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5227 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0847 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5497 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0906 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.5803 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0969 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.5424 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.5166 calculate D2E/DX2 analytically ! ! R16 R(9,17) 1.094 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.5166 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.094 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3932 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.1975 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3932 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.1975 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 100.2126 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 107.258 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 116.6563 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 98.936 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 118.0459 calculate D2E/DX2 analytically ! ! A6 A(10,1,20) 113.492 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.6482 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 124.5802 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 127.4688 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.6482 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 127.4688 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 124.5802 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 100.2126 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.6563 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 107.258 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 118.0459 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 98.936 calculate D2E/DX2 analytically ! ! A18 A(8,4,9) 113.492 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 93.8558 calculate D2E/DX2 analytically ! ! A20 A(1,5,6) 112.5784 calculate D2E/DX2 analytically ! ! A21 A(1,5,7) 113.732 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.5784 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 113.732 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 109.6819 calculate D2E/DX2 analytically ! ! A25 A(4,9,10) 103.2013 calculate D2E/DX2 analytically ! ! A26 A(4,9,13) 115.0008 calculate D2E/DX2 analytically ! ! A27 A(4,9,17) 110.4629 calculate D2E/DX2 analytically ! ! A28 A(10,9,13) 104.6049 calculate D2E/DX2 analytically ! ! A29 A(10,9,17) 114.3458 calculate D2E/DX2 analytically ! ! A30 A(13,9,17) 109.1473 calculate D2E/DX2 analytically ! ! A31 A(1,10,9) 103.2013 calculate D2E/DX2 analytically ! ! A32 A(1,10,11) 115.0008 calculate D2E/DX2 analytically ! ! A33 A(1,10,16) 110.4629 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 104.6049 calculate D2E/DX2 analytically ! ! A35 A(9,10,16) 114.3458 calculate D2E/DX2 analytically ! ! A36 A(11,10,16) 109.1473 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 109.4971 calculate D2E/DX2 analytically ! ! A38 A(10,11,15) 129.1188 calculate D2E/DX2 analytically ! ! A39 A(12,11,15) 121.3834 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 111.7946 calculate D2E/DX2 analytically ! ! A41 A(9,13,12) 109.4971 calculate D2E/DX2 analytically ! ! A42 A(9,13,14) 129.1188 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 121.3834 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -33.256 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,19) 152.6647 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 69.5259 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,19) -104.5535 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -161.9382 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) 23.9824 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 49.9251 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) -66.4845 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) 167.9766 calculate D2E/DX2 analytically ! ! D10 D(10,1,5,4) -59.5552 calculate D2E/DX2 analytically ! ! D11 D(10,1,5,6) -175.9648 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,7) 58.4963 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) 177.6948 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) 61.2851 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) -64.2538 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,9) -66.4872 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,11) 46.7887 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,16) 170.8645 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,9) 37.2099 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,11) 150.4858 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,16) -85.4384 calculate D2E/DX2 analytically ! ! D22 D(20,1,10,9) 163.1765 calculate D2E/DX2 analytically ! ! D23 D(20,1,10,11) -83.5477 calculate D2E/DX2 analytically ! ! D24 D(20,1,10,16) 40.5282 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) -173.8573 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,4) 173.8573 calculate D2E/DX2 analytically ! ! D28 D(19,2,3,18) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 33.256 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 161.9382 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,9) -69.5259 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) -152.6647 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) -23.9824 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,9) 104.5535 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) -49.9251 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) 66.4845 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,7) -167.9766 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,1) -177.6948 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) -61.2851 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,7) 64.2538 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,1) 59.5552 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,6) 175.9648 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,7) -58.4963 calculate D2E/DX2 analytically ! ! D44 D(3,4,9,10) 66.4872 calculate D2E/DX2 analytically ! ! D45 D(3,4,9,13) -46.7887 calculate D2E/DX2 analytically ! ! D46 D(3,4,9,17) -170.8645 calculate D2E/DX2 analytically ! ! D47 D(5,4,9,10) -37.2099 calculate D2E/DX2 analytically ! ! D48 D(5,4,9,13) -150.4858 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,17) 85.4384 calculate D2E/DX2 analytically ! ! D50 D(8,4,9,10) -163.1765 calculate D2E/DX2 analytically ! ! D51 D(8,4,9,13) 83.5477 calculate D2E/DX2 analytically ! ! D52 D(8,4,9,17) -40.5282 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,10,11) -120.6452 calculate D2E/DX2 analytically ! ! D55 D(4,9,10,16) 120.0184 calculate D2E/DX2 analytically ! ! D56 D(13,9,10,1) 120.6452 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,16) -119.3364 calculate D2E/DX2 analytically ! ! D59 D(17,9,10,1) -120.0184 calculate D2E/DX2 analytically ! ! D60 D(17,9,10,11) 119.3364 calculate D2E/DX2 analytically ! ! D61 D(17,9,10,16) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,9,13,12) 112.2272 calculate D2E/DX2 analytically ! ! D63 D(4,9,13,14) -67.4582 calculate D2E/DX2 analytically ! ! D64 D(10,9,13,12) -0.2247 calculate D2E/DX2 analytically ! ! D65 D(10,9,13,14) -179.9101 calculate D2E/DX2 analytically ! ! D66 D(17,9,13,12) -123.0056 calculate D2E/DX2 analytically ! ! D67 D(17,9,13,14) 57.309 calculate D2E/DX2 analytically ! ! D68 D(1,10,11,12) -112.2272 calculate D2E/DX2 analytically ! ! D69 D(1,10,11,15) 67.4582 calculate D2E/DX2 analytically ! ! D70 D(9,10,11,12) 0.2247 calculate D2E/DX2 analytically ! ! D71 D(9,10,11,15) 179.9101 calculate D2E/DX2 analytically ! ! D72 D(16,10,11,12) 123.0056 calculate D2E/DX2 analytically ! ! D73 D(16,10,11,15) -57.309 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,13) -0.3878 calculate D2E/DX2 analytically ! ! D75 D(15,11,12,13) 179.8981 calculate D2E/DX2 analytically ! ! D76 D(11,12,13,9) 0.3878 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,14) -179.8981 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 -0.006093 0.043655 0.007762 2 6 0 -0.007261 0.023982 1.530331 3 6 0 1.270197 0.023982 1.937865 4 6 0 2.150966 0.043655 0.695906 5 6 0 1.266072 0.888757 -0.255136 6 1 0 1.159049 1.924391 0.080337 7 1 0 1.599412 0.871469 -1.300025 8 1 0 3.188654 0.348340 0.836739 9 6 0 1.997379 -1.361782 -0.010080 10 6 0 0.527957 -1.361782 -0.478854 11 6 0 -0.094417 -2.558795 0.213828 12 8 0 0.865985 -3.192920 0.998977 13 6 0 2.103640 -2.558795 0.915050 14 8 0 3.053915 -2.963208 1.521186 15 8 0 -1.220148 -2.963208 0.157677 16 1 0 0.399565 -1.466182 -1.560235 17 1 0 2.728281 -1.466182 -0.817329 18 1 0 1.639085 -0.079735 2.952613 19 1 0 -0.895642 -0.079735 2.143986 20 1 0 -0.933631 0.348340 -0.478349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522696 0.000000 3 C 2.314000 1.340889 0.000000 4 C 2.264164 2.314000 1.522696 0.000000 5 C 1.549747 2.357352 2.357352 1.549747 0.000000 6 H 2.213592 2.659759 2.659759 2.213592 1.093861 7 H 2.230074 3.363116 3.363116 2.230074 1.096908 8 H 3.314581 3.286359 2.235658 1.090626 2.276086 9 C 2.447339 2.883018 2.498725 1.580271 2.379031 10 C 1.580271 2.498725 2.883018 2.447339 2.379031 11 C 2.612089 2.900261 3.391933 3.470863 3.735836 12 O 3.495489 3.375404 3.375404 3.495489 4.288701 13 C 3.470863 3.391933 2.900261 2.612089 3.735836 14 O 4.549211 4.277170 3.504080 3.246171 4.603188 15 O 3.246171 3.504080 4.277170 4.549211 4.603188 16 H 2.214222 3.455097 3.900678 3.230663 2.828401 17 H 3.230663 3.900678 3.455097 2.214222 2.828401 18 H 3.375497 2.178095 1.084688 2.317321 3.371464 19 H 2.317321 1.084688 2.178095 3.375497 3.371464 20 H 1.090626 2.235658 3.286359 3.314581 2.276086 6 7 8 9 10 6 H 0.000000 7 H 1.791079 0.000000 8 H 2.678690 2.713876 0.000000 9 C 3.392625 2.609549 2.249613 0.000000 10 C 3.392625 2.609549 3.425582 1.542384 0.000000 11 C 4.657033 4.114307 4.429223 2.420452 1.516575 12 O 5.207365 4.726795 4.238117 2.377250 2.377250 13 C 4.657033 4.114307 3.104001 1.516575 2.420452 14 O 5.436467 4.977907 3.384224 2.454712 3.597942 15 O 5.436467 4.977907 5.555629 3.597942 2.454712 16 H 3.842431 2.640446 4.100853 2.228652 1.093969 17 H 3.842431 2.640446 2.498075 1.093969 2.228652 18 H 3.535098 4.357900 2.657317 3.248010 3.827952 19 H 3.535098 4.357900 4.309712 3.827952 3.248010 20 H 2.678690 2.713876 4.326973 3.425582 2.249613 11 12 13 14 15 11 C 0.000000 12 O 1.393179 0.000000 13 C 2.307199 1.393179 0.000000 14 O 3.432890 2.261085 1.197486 0.000000 15 O 1.197486 2.261085 3.432890 4.486287 0.000000 16 H 2.141289 3.122297 3.197610 4.333799 2.795671 17 H 3.197610 3.122297 2.141289 2.795671 4.333799 18 H 4.080651 3.755835 3.242408 3.516411 4.929634 19 H 3.242408 3.755835 4.080651 4.929634 3.516411 20 H 3.104001 4.238117 4.429223 5.555629 3.384224 16 17 18 19 20 16 H 0.000000 17 H 2.444346 0.000000 18 H 4.881028 4.161856 0.000000 19 H 4.161856 4.881028 2.660585 0.000000 20 H 2.498075 4.100853 4.309712 2.657317 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.137290 1.378575 1.132082 2 6 0 1.307245 1.241412 0.670444 3 6 0 1.307245 1.241412 -0.670444 4 6 0 -0.137290 1.378575 -1.132082 5 6 0 -0.703831 2.272519 0.000000 6 1 0 -0.268949 3.276217 0.000000 7 1 0 -1.798398 2.344150 0.000000 8 1 0 -0.293219 1.696940 -2.163487 9 6 0 -0.875013 0.028471 -0.771192 10 6 0 -0.875013 0.028471 0.771192 11 6 0 -0.125718 -1.233400 1.153600 12 8 0 0.277519 -1.902396 -0.000000 13 6 0 -0.125718 -1.233400 -1.153600 14 8 0 0.129214 -1.659870 -2.243144 15 8 0 0.129214 -1.659870 2.243144 16 1 0 -1.871417 0.004724 1.222173 17 1 0 -1.871417 0.004724 -1.222173 18 1 0 2.150662 1.068792 -1.330293 19 1 0 2.150662 1.068792 1.330293 20 1 0 -0.293219 1.696940 2.163487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4336290 1.1521605 0.8209695 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.4362276056 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 8.53D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664018/Gau-528.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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=279620064. 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) = -573.424859032 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 196 NOA= 43 NOB= 43 NVA= 153 NVB= 153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=279628454. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.69D-14 2.56D-09 XBig12= 1.05D+02 5.13D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.69D-14 2.56D-09 XBig12= 2.65D+01 1.06D+00. 39 vectors produced by pass 2 Test12= 1.69D-14 2.56D-09 XBig12= 7.71D-01 1.36D-01. 39 vectors produced by pass 3 Test12= 1.69D-14 2.56D-09 XBig12= 8.99D-03 1.92D-02. 39 vectors produced by pass 4 Test12= 1.69D-14 2.56D-09 XBig12= 3.88D-05 1.08D-03. 39 vectors produced by pass 5 Test12= 1.69D-14 2.56D-09 XBig12= 8.13D-08 2.96D-05. 19 vectors produced by pass 6 Test12= 1.69D-14 2.56D-09 XBig12= 1.01D-10 1.05D-06. 3 vectors produced by pass 7 Test12= 1.69D-14 2.56D-09 XBig12= 1.25D-13 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 Solved reduced A of dimension 256 with 39 vectors. Isotropic polarizability for W= 0.000000 85.75 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21742 -19.15897 -19.15896 -10.33524 -10.33522 Alpha occ. eigenvalues -- -10.23026 -10.23005 -10.22555 -10.22554 -10.21047 Alpha occ. eigenvalues -- -10.20516 -10.20432 -1.13554 -1.07164 -1.03231 Alpha occ. eigenvalues -- -0.91412 -0.79790 -0.75650 -0.73222 -0.67832 Alpha occ. eigenvalues -- -0.62503 -0.60060 -0.56916 -0.54859 -0.54631 Alpha occ. eigenvalues -- -0.50947 -0.48006 -0.46706 -0.45743 -0.44036 Alpha occ. eigenvalues -- -0.42800 -0.41802 -0.41579 -0.39298 -0.38777 Alpha occ. eigenvalues -- -0.37489 -0.36016 -0.35948 -0.33918 -0.32758 Alpha occ. eigenvalues -- -0.30009 -0.27756 -0.26592 Alpha virt. eigenvalues -- -0.02977 -0.00758 -0.00551 0.07229 0.11348 Alpha virt. eigenvalues -- 0.11641 0.12694 0.13986 0.13995 0.14926 Alpha virt. eigenvalues -- 0.15293 0.16351 0.17067 0.17299 0.20281 Alpha virt. eigenvalues -- 0.20937 0.22088 0.25003 0.26791 0.28951 Alpha virt. eigenvalues -- 0.31239 0.33273 0.33704 0.36534 0.40834 Alpha virt. eigenvalues -- 0.44052 0.49182 0.49919 0.54253 0.54355 Alpha virt. eigenvalues -- 0.57085 0.57132 0.57525 0.59399 0.59598 Alpha virt. eigenvalues -- 0.59626 0.60668 0.63778 0.64180 0.66033 Alpha virt. eigenvalues -- 0.67612 0.68270 0.70654 0.71057 0.75960 Alpha virt. eigenvalues -- 0.76871 0.78825 0.80947 0.81128 0.81503 Alpha virt. eigenvalues -- 0.82366 0.82980 0.85046 0.86402 0.86936 Alpha virt. eigenvalues -- 0.90857 0.91858 0.93374 0.93714 0.94397 Alpha virt. eigenvalues -- 0.95134 0.97482 0.99790 1.03506 1.03605 Alpha virt. eigenvalues -- 1.05161 1.08275 1.13047 1.17834 1.19775 Alpha virt. eigenvalues -- 1.21339 1.26420 1.34700 1.34930 1.36484 Alpha virt. eigenvalues -- 1.38781 1.41079 1.44756 1.48148 1.50835 Alpha virt. eigenvalues -- 1.56371 1.56503 1.60321 1.63712 1.66302 Alpha virt. eigenvalues -- 1.68501 1.68670 1.71433 1.74704 1.75489 Alpha virt. eigenvalues -- 1.75736 1.77678 1.80286 1.81577 1.81675 Alpha virt. eigenvalues -- 1.82991 1.85202 1.85863 1.89959 1.90364 Alpha virt. eigenvalues -- 1.94089 1.97137 2.00231 2.00486 2.02664 Alpha virt. eigenvalues -- 2.04905 2.08236 2.12467 2.14279 2.17186 Alpha virt. eigenvalues -- 2.17616 2.19873 2.21991 2.25350 2.29169 Alpha virt. eigenvalues -- 2.29721 2.37192 2.42550 2.43990 2.44556 Alpha virt. eigenvalues -- 2.44845 2.47601 2.48099 2.49706 2.58208 Alpha virt. eigenvalues -- 2.61597 2.62127 2.66636 2.69500 2.71649 Alpha virt. eigenvalues -- 2.72128 2.72839 2.77299 2.81541 2.83203 Alpha virt. eigenvalues -- 2.85732 2.90549 2.98135 2.99144 3.14344 Alpha virt. eigenvalues -- 3.21540 4.03177 4.05303 4.15479 4.22604 Alpha virt. eigenvalues -- 4.34337 4.40555 4.41371 4.50323 4.56475 Alpha virt. eigenvalues -- 4.69939 4.74832 4.91600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995435 0.384599 -0.065390 -0.039827 0.358539 -0.029913 2 C 0.384599 4.968251 0.655506 -0.065390 -0.065696 0.000625 3 C -0.065390 0.655506 4.968251 0.384599 -0.065696 0.000625 4 C -0.039827 -0.065390 0.384599 4.995435 0.358539 -0.029913 5 C 0.358539 -0.065696 -0.065696 0.358539 5.148833 0.365538 6 H -0.029913 0.000625 0.000625 -0.029913 0.365538 0.552606 7 H -0.038130 0.006231 0.006231 -0.038130 0.360916 -0.030016 8 H 0.004989 0.006644 -0.035518 0.373697 -0.031550 -0.001182 9 C -0.061461 -0.034232 -0.031580 0.328516 -0.071473 0.006039 10 C 0.328516 -0.031580 -0.034232 -0.061461 -0.071473 0.006039 11 C -0.027320 -0.000633 0.001664 0.000880 0.004406 -0.000087 12 O -0.000128 -0.000050 -0.000050 -0.000128 -0.000150 0.000004 13 C 0.000880 0.001664 -0.000633 -0.027320 0.004406 -0.000087 14 O -0.000043 -0.000042 -0.000904 0.001522 0.000029 0.000000 15 O 0.001522 -0.000904 -0.000042 -0.000043 0.000029 0.000000 16 H -0.021794 0.003846 0.000984 0.002178 -0.002861 -0.000056 17 H 0.002178 0.000984 0.003846 -0.021794 -0.002861 -0.000056 18 H 0.006149 -0.043351 0.370010 -0.042888 0.004546 0.000009 19 H -0.042888 0.370010 -0.043351 0.006149 0.004546 0.000009 20 H 0.373697 -0.035518 0.006644 0.004989 -0.031550 -0.001182 7 8 9 10 11 12 1 C -0.038130 0.004989 -0.061461 0.328516 -0.027320 -0.000128 2 C 0.006231 0.006644 -0.034232 -0.031580 -0.000633 -0.000050 3 C 0.006231 -0.035518 -0.031580 -0.034232 0.001664 -0.000050 4 C -0.038130 0.373697 0.328516 -0.061461 0.000880 -0.000128 5 C 0.360916 -0.031550 -0.071473 -0.071473 0.004406 -0.000150 6 H -0.030016 -0.001182 0.006039 0.006039 -0.000087 0.000004 7 H 0.594349 -0.001476 -0.000324 -0.000324 0.000214 0.000001 8 H -0.001476 0.572957 -0.037747 0.006024 -0.000051 -0.000028 9 C -0.000324 -0.037747 5.461312 0.250741 -0.041184 -0.094139 10 C -0.000324 0.006024 0.250741 5.461312 0.297870 -0.094139 11 C 0.000214 -0.000051 -0.041184 0.297870 4.341868 0.213312 12 O 0.000001 -0.000028 -0.094139 -0.094139 0.213312 8.334778 13 C 0.000214 -0.000840 0.297870 -0.041184 -0.013620 0.213312 14 O -0.000000 0.000928 -0.074480 0.003071 0.000073 -0.065801 15 O -0.000000 0.000001 0.003071 -0.074480 0.613872 -0.065801 16 H 0.000999 -0.000104 -0.025574 0.349687 -0.024372 0.001887 17 H 0.000999 -0.003137 0.349687 -0.025574 0.003162 0.001887 18 H -0.000105 -0.002356 0.001083 -0.000357 -0.000105 -0.000028 19 H -0.000105 -0.000112 -0.000357 0.001083 0.001689 -0.000028 20 H -0.001476 -0.000151 0.006024 -0.037747 -0.000840 -0.000028 13 14 15 16 17 18 1 C 0.000880 -0.000043 0.001522 -0.021794 0.002178 0.006149 2 C 0.001664 -0.000042 -0.000904 0.003846 0.000984 -0.043351 3 C -0.000633 -0.000904 -0.000042 0.000984 0.003846 0.370010 4 C -0.027320 0.001522 -0.000043 0.002178 -0.021794 -0.042888 5 C 0.004406 0.000029 0.000029 -0.002861 -0.002861 0.004546 6 H -0.000087 0.000000 0.000000 -0.000056 -0.000056 0.000009 7 H 0.000214 -0.000000 -0.000000 0.000999 0.000999 -0.000105 8 H -0.000840 0.000928 0.000001 -0.000104 -0.003137 -0.002356 9 C 0.297870 -0.074480 0.003071 -0.025574 0.349687 0.001083 10 C -0.041184 0.003071 -0.074480 0.349687 -0.025574 -0.000357 11 C -0.013620 0.000073 0.613872 -0.024372 0.003162 -0.000105 12 O 0.213312 -0.065801 -0.065801 0.001887 0.001887 -0.000028 13 C 4.341868 0.613872 0.000073 0.003162 -0.024372 0.001689 14 O 0.613872 7.954605 -0.000029 -0.000036 -0.000698 -0.000033 15 O 0.000073 -0.000029 7.954605 -0.000698 -0.000036 -0.000000 16 H 0.003162 -0.000036 -0.000698 0.534565 -0.004214 0.000017 17 H -0.024372 -0.000698 -0.000036 -0.004214 0.534565 -0.000128 18 H 0.001689 -0.000033 -0.000000 0.000017 -0.000128 0.553970 19 H -0.000105 -0.000000 -0.000033 -0.000128 0.000017 -0.003926 20 H -0.000051 0.000001 0.000928 -0.003137 -0.000104 -0.000112 19 20 1 C -0.042888 0.373697 2 C 0.370010 -0.035518 3 C -0.043351 0.006644 4 C 0.006149 0.004989 5 C 0.004546 -0.031550 6 H 0.000009 -0.001182 7 H -0.000105 -0.001476 8 H -0.000112 -0.000151 9 C -0.000357 0.006024 10 C 0.001083 -0.037747 11 C 0.001689 -0.000840 12 O -0.000028 -0.000028 13 C -0.000105 -0.000051 14 O -0.000000 0.000001 15 O -0.000033 0.000928 16 H -0.000128 -0.003137 17 H 0.000017 -0.000104 18 H -0.003926 -0.000112 19 H 0.553970 -0.002356 20 H -0.002356 0.572957 Mulliken charges: 1 1 C -0.129610 2 C -0.120964 3 C -0.120964 4 C -0.129610 5 C -0.267015 6 H 0.160996 7 H 0.139933 8 H 0.149012 9 C -0.231790 10 C -0.231790 11 C 0.629203 12 O -0.444683 13 C 0.629203 14 O -0.432034 15 O -0.432034 16 H 0.185651 17 H 0.185651 18 H 0.155916 19 H 0.155916 20 H 0.149012 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019403 2 C 0.034952 3 C 0.034952 4 C 0.019403 5 C 0.033914 9 C -0.046139 10 C -0.046139 11 C 0.629203 12 O -0.444683 13 C 0.629203 14 O -0.432034 15 O -0.432034 APT charges: 1 1 C 0.137970 2 C -0.057880 3 C -0.057880 4 C 0.137970 5 C 0.071407 6 H -0.023619 7 H -0.025872 8 H -0.024314 9 C -0.094166 10 C -0.094166 11 C 1.100577 12 O -0.863721 13 C 1.100577 14 O -0.688606 15 O -0.688606 16 H -0.000067 17 H -0.000067 18 H 0.047388 19 H 0.047388 20 H -0.024314 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.113656 2 C -0.010492 3 C -0.010492 4 C 0.113656 5 C 0.021916 9 C -0.094233 10 C -0.094233 11 C 1.100577 12 O -0.863721 13 C 1.100577 14 O -0.688606 15 O -0.688606 Electronic spatial extent (au): = 1521.8550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8951 Y= 4.4204 Z= 0.0000 Tot= 4.8096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2996 YY= -74.1050 ZZ= -76.5238 XY= 2.1773 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6765 YY= -3.1288 ZZ= -5.5477 XY= 2.1773 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1323 YYY= -1.6566 ZZZ= 0.0000 XYY= -7.5779 XXY= -6.2592 XXZ= 0.0000 XZZ= -1.3685 YZZ= 21.6115 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.4896 YYYY= -944.5393 ZZZZ= -745.7167 XXXY= -1.6004 XXXZ= 0.0000 YYYX= -1.1608 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -208.4457 XXZZ= -152.0583 YYZZ= -299.9440 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 6.0932 N-N= 7.204362276056D+02 E-N=-2.777419109212D+03 KE= 5.682944454973D+02 Symmetry A' KE= 3.398541093922D+02 Symmetry A" KE= 2.284403361051D+02 Exact polarizability: 75.064 -3.003 81.533 -0.000 0.000 100.640 Approx polarizability: 114.502 -5.431 114.239 0.000 -0.000 177.665 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 --- -6.3703 -0.0010 -0.0007 0.0009 3.1623 4.2343 Low frequencies --- 69.2255 138.6894 169.7786 Diagonal vibrational polarizability: 7.5616831 12.6140445 17.2022988 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 -- 69.2225 138.6893 169.7785 Red. masses -- 5.8454 12.4229 6.5544 Frc consts -- 0.0165 0.1408 0.1113 IR Inten -- 0.1043 5.8121 1.6085 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 -0.03 0.04 0.05 -0.00 -0.04 -0.07 -0.00 2 6 0.09 -0.03 -0.23 0.05 0.18 -0.00 -0.06 -0.29 -0.00 3 6 -0.09 0.03 -0.23 0.05 0.18 0.00 -0.06 -0.29 0.00 4 6 -0.15 0.02 -0.03 0.04 0.05 0.00 -0.04 -0.07 0.00 5 6 0.00 0.00 0.07 -0.04 0.00 0.00 0.09 0.00 0.00 6 1 0.00 0.00 0.02 -0.12 0.04 0.00 0.22 -0.06 0.00 7 1 0.00 0.00 0.22 -0.04 -0.09 -0.00 0.10 0.15 0.00 8 1 -0.30 0.03 0.00 0.01 0.03 0.00 0.00 -0.06 0.00 9 6 -0.04 -0.01 0.06 0.09 0.00 0.00 -0.15 -0.01 0.00 10 6 0.04 0.01 0.06 0.09 0.00 -0.00 -0.15 -0.01 -0.00 11 6 -0.08 -0.05 0.06 0.04 -0.03 -0.00 0.01 0.09 -0.01 12 8 0.00 0.00 0.06 0.44 0.22 0.00 0.31 0.26 0.00 13 6 0.08 0.05 0.06 0.04 -0.03 0.00 0.01 0.09 0.01 14 8 0.24 0.15 0.06 -0.38 -0.28 0.00 -0.00 0.10 -0.00 15 8 -0.24 -0.15 0.06 -0.38 -0.28 -0.00 -0.00 0.10 0.00 16 1 0.06 0.13 0.12 0.09 0.01 -0.00 -0.13 -0.02 0.04 17 1 -0.06 -0.13 0.12 0.09 0.01 0.00 -0.13 -0.02 -0.04 18 1 -0.18 0.05 -0.35 0.07 0.28 0.00 -0.09 -0.46 0.00 19 1 0.18 -0.05 -0.35 0.07 0.28 -0.00 -0.09 -0.46 -0.00 20 1 0.30 -0.03 0.00 0.01 0.03 -0.00 0.00 -0.06 -0.00 4 5 6 A" A' A" Frequencies -- 220.3009 358.6387 416.0358 Red. masses -- 4.5874 5.8305 5.0122 Frc consts -- 0.1312 0.4418 0.5111 IR Inten -- 1.7369 5.0759 0.1211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 -0.04 0.08 -0.15 -0.01 0.10 0.09 0.10 2 6 -0.02 0.14 0.05 0.11 0.07 0.00 0.09 0.22 0.07 3 6 0.02 -0.14 0.05 0.11 0.07 -0.00 -0.09 -0.22 0.07 4 6 0.04 -0.16 -0.04 0.08 -0.15 0.01 -0.10 -0.09 0.10 5 6 0.00 -0.00 -0.22 -0.05 -0.23 0.00 -0.00 -0.00 0.13 6 1 0.00 -0.00 -0.32 -0.25 -0.14 0.00 -0.00 0.00 -0.02 7 1 0.00 -0.00 -0.29 -0.06 -0.44 0.00 -0.00 -0.00 0.24 8 1 0.12 -0.32 -0.11 0.05 -0.18 0.00 -0.03 -0.02 0.12 9 6 -0.06 -0.03 0.11 -0.00 -0.09 0.03 -0.10 -0.05 -0.01 10 6 0.06 0.03 0.11 -0.00 -0.09 -0.03 0.10 0.05 -0.01 11 6 0.06 -0.03 0.04 -0.04 -0.01 0.00 0.02 0.07 -0.11 12 8 0.00 0.00 -0.02 0.07 -0.06 -0.00 -0.00 0.00 -0.09 13 6 -0.06 0.03 0.04 -0.04 -0.01 -0.00 -0.02 -0.07 -0.11 14 8 -0.01 0.21 -0.02 -0.13 0.26 -0.12 0.11 -0.13 -0.07 15 8 0.01 -0.21 -0.02 -0.13 0.26 0.12 -0.11 0.13 -0.07 16 1 0.08 -0.01 0.18 0.02 -0.02 0.02 0.15 0.05 0.10 17 1 -0.08 0.01 0.18 0.02 -0.02 -0.02 -0.15 -0.05 0.10 18 1 0.05 -0.27 0.12 0.16 0.34 -0.01 -0.19 -0.47 0.02 19 1 -0.05 0.27 0.12 0.16 0.34 0.01 0.19 0.47 0.02 20 1 -0.12 0.32 -0.11 0.05 -0.18 -0.00 0.03 0.02 0.12 7 8 9 A' A' A" Frequencies -- 431.3467 471.7877 563.1463 Red. masses -- 4.2450 2.1537 4.0858 Frc consts -- 0.4654 0.2824 0.7634 IR Inten -- 6.2810 1.3291 0.7375 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 -0.06 -0.02 -0.00 -0.01 0.01 -0.01 2 6 0.09 0.11 0.00 -0.05 0.06 0.00 -0.04 -0.18 0.04 3 6 0.09 0.11 -0.00 -0.05 0.06 -0.00 0.04 0.18 0.04 4 6 0.05 -0.10 0.01 -0.06 -0.02 0.00 0.01 -0.01 -0.01 5 6 0.09 -0.07 -0.00 0.16 0.14 0.00 0.00 -0.00 -0.07 6 1 0.17 -0.10 -0.00 0.60 -0.05 -0.00 0.00 -0.00 -0.09 7 1 0.10 0.02 -0.00 0.19 0.60 0.00 0.00 0.00 -0.06 8 1 0.05 -0.10 0.01 -0.07 -0.05 -0.00 -0.01 -0.08 -0.03 9 6 -0.18 -0.02 -0.02 -0.03 -0.06 0.02 -0.14 -0.00 0.08 10 6 -0.18 -0.02 0.02 -0.03 -0.06 -0.02 0.14 0.00 0.08 11 6 -0.14 -0.01 -0.01 0.02 -0.05 -0.00 0.21 0.07 -0.06 12 8 -0.02 0.17 0.00 0.05 -0.10 -0.00 -0.00 0.00 -0.06 13 6 -0.14 -0.01 0.01 0.02 -0.05 0.00 -0.21 -0.07 -0.06 14 8 0.11 -0.07 0.09 -0.02 0.03 -0.04 0.12 -0.05 0.01 15 8 0.11 -0.07 -0.09 -0.02 0.03 0.04 -0.12 0.05 0.01 16 1 -0.15 0.14 0.08 -0.03 -0.11 -0.01 0.23 -0.22 0.28 17 1 -0.15 0.14 -0.08 -0.03 -0.11 0.01 -0.23 0.22 0.28 18 1 0.16 0.50 -0.02 -0.01 0.22 -0.00 0.10 0.40 0.07 19 1 0.16 0.50 0.02 -0.01 0.22 0.00 -0.10 -0.40 0.07 20 1 0.05 -0.10 -0.01 -0.07 -0.05 0.00 0.01 0.08 -0.03 10 11 12 A" A' A' Frequencies -- 615.1089 618.7228 650.7116 Red. masses -- 4.5610 12.6213 4.1833 Frc consts -- 1.0168 2.8467 1.0436 IR Inten -- 18.2942 0.7964 13.3082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 -0.07 -0.00 -0.03 -0.01 0.07 0.15 -0.02 2 6 -0.03 0.15 -0.04 0.00 -0.01 0.00 0.06 0.05 0.00 3 6 0.03 -0.15 -0.04 0.00 -0.01 -0.00 0.06 0.05 -0.00 4 6 0.08 0.14 -0.07 -0.00 -0.03 0.01 0.07 0.15 0.02 5 6 0.00 -0.00 0.06 -0.01 -0.00 0.00 -0.05 0.10 0.00 6 1 0.00 -0.00 0.31 -0.04 0.01 0.00 -0.28 0.21 0.00 7 1 0.00 0.00 -0.06 -0.02 -0.04 -0.00 -0.07 -0.14 0.00 8 1 0.14 0.29 -0.03 -0.02 -0.10 -0.01 0.07 0.15 0.02 9 6 -0.10 0.12 -0.13 -0.00 0.03 0.11 -0.12 -0.02 0.01 10 6 0.10 -0.12 -0.13 -0.00 0.03 -0.11 -0.12 -0.02 -0.01 11 6 0.18 -0.07 0.02 0.07 0.05 -0.42 -0.15 -0.17 -0.02 12 8 -0.00 0.00 0.03 0.09 -0.23 0.00 0.18 -0.13 0.00 13 6 -0.18 0.07 0.02 0.07 0.05 0.42 -0.15 -0.17 0.02 14 8 0.03 0.03 0.12 -0.09 0.11 0.44 0.05 0.03 -0.02 15 8 -0.03 -0.03 0.12 -0.09 0.11 -0.44 0.05 0.03 0.02 16 1 0.14 -0.25 -0.06 0.08 -0.18 0.05 -0.08 0.16 0.07 17 1 -0.14 0.25 -0.06 0.08 -0.18 -0.05 -0.08 0.16 -0.07 18 1 0.03 -0.32 0.01 0.01 0.07 -0.02 -0.04 -0.48 0.01 19 1 -0.03 0.32 0.01 0.01 0.07 0.02 -0.04 -0.48 -0.01 20 1 -0.14 -0.29 -0.03 -0.02 -0.10 0.01 0.07 0.15 -0.02 13 14 15 A" A" A' Frequencies -- 707.7197 739.5151 747.3597 Red. masses -- 6.6899 6.4780 2.0625 Frc consts -- 1.9742 2.0873 0.6787 IR Inten -- 1.6347 7.1708 31.0920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.04 -0.19 0.01 0.06 -0.00 0.03 -0.06 2 6 -0.07 0.06 -0.11 -0.16 0.06 -0.20 0.06 -0.12 -0.01 3 6 0.07 -0.06 -0.11 0.16 -0.06 -0.20 0.06 -0.12 0.01 4 6 0.09 0.02 0.04 0.19 -0.01 0.06 -0.00 0.03 0.06 5 6 0.00 0.00 -0.06 -0.00 0.00 0.20 -0.10 0.14 -0.00 6 1 0.00 0.00 0.09 -0.00 0.00 0.41 -0.24 0.20 -0.00 7 1 0.00 0.00 -0.32 -0.00 -0.00 -0.09 -0.12 -0.02 0.00 8 1 -0.08 -0.18 0.01 -0.08 0.02 0.12 0.12 -0.01 0.03 9 6 0.06 0.17 0.25 0.13 -0.07 0.10 -0.06 0.02 -0.01 10 6 -0.06 -0.17 0.25 -0.13 0.07 0.10 -0.06 0.02 0.01 11 6 -0.09 -0.24 -0.09 0.09 0.25 0.02 0.05 0.01 0.01 12 8 0.00 0.00 -0.18 0.00 -0.00 0.05 0.01 -0.06 -0.00 13 6 0.09 0.24 -0.09 -0.09 -0.25 0.02 0.05 0.01 -0.01 14 8 0.03 -0.15 0.04 0.04 0.04 -0.10 -0.00 -0.01 -0.02 15 8 -0.03 0.15 0.04 -0.04 -0.04 -0.10 -0.00 -0.01 0.02 16 1 -0.06 -0.25 0.25 -0.16 -0.18 0.03 -0.03 -0.03 0.07 17 1 0.06 0.25 0.25 0.16 0.18 0.03 -0.03 -0.03 -0.07 18 1 0.09 -0.13 -0.07 0.23 -0.17 -0.08 0.10 0.59 -0.12 19 1 -0.09 0.13 -0.07 -0.23 0.17 -0.08 0.10 0.59 0.12 20 1 0.08 0.18 0.01 0.08 -0.02 0.12 0.12 -0.01 -0.03 16 17 18 A' A' A" Frequencies -- 800.4427 829.2466 852.2328 Red. masses -- 3.4369 3.4770 2.4532 Frc consts -- 1.2974 1.4087 1.0498 IR Inten -- 5.7856 7.7720 4.7809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.10 -0.03 -0.08 -0.12 -0.03 0.09 0.12 2 6 0.13 0.08 0.01 0.07 0.01 -0.01 0.11 -0.02 -0.02 3 6 0.13 0.08 -0.01 0.07 0.01 0.01 -0.11 0.02 -0.02 4 6 -0.02 0.01 0.10 -0.03 -0.08 0.12 0.03 -0.09 0.12 5 6 0.00 0.03 0.00 -0.16 0.19 0.00 -0.00 -0.00 -0.04 6 1 -0.03 0.04 -0.00 0.06 0.09 -0.00 0.00 -0.00 -0.33 7 1 0.00 -0.02 0.00 -0.15 0.38 -0.00 -0.00 0.00 -0.13 8 1 -0.07 -0.01 0.10 -0.01 -0.42 0.02 0.06 -0.11 0.11 9 6 -0.15 -0.11 -0.00 0.13 -0.07 0.10 0.10 0.07 -0.06 10 6 -0.15 -0.11 0.00 0.13 -0.07 -0.10 -0.10 -0.07 -0.06 11 6 0.15 0.10 0.01 -0.09 -0.03 -0.00 0.09 0.00 0.01 12 8 -0.09 -0.00 -0.00 -0.03 0.12 0.00 -0.00 -0.00 -0.03 13 6 0.15 0.10 -0.01 -0.09 -0.03 0.00 -0.09 -0.00 0.01 14 8 -0.04 -0.03 -0.01 0.01 0.02 0.02 0.01 0.01 0.04 15 8 -0.04 -0.03 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.04 16 1 -0.03 -0.26 0.26 0.07 0.04 -0.25 -0.19 -0.31 -0.26 17 1 -0.03 -0.26 -0.26 0.07 0.04 0.25 0.19 0.31 -0.26 18 1 -0.01 -0.48 -0.05 -0.06 -0.20 -0.11 -0.27 0.08 -0.25 19 1 -0.01 -0.48 0.05 -0.06 -0.20 0.11 0.27 -0.08 -0.25 20 1 -0.07 -0.01 -0.10 -0.01 -0.42 -0.02 -0.06 0.11 0.11 19 20 21 A" A' A' Frequencies -- 877.2105 921.9943 935.4585 Red. masses -- 3.9577 2.2640 3.7633 Frc consts -- 1.7943 1.1339 1.9403 IR Inten -- 0.8302 2.3161 1.1835 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.22 0.02 0.08 -0.09 0.15 -0.08 -0.13 -0.08 2 6 -0.17 -0.03 -0.06 -0.05 0.03 -0.01 0.06 0.03 -0.00 3 6 0.17 0.03 -0.06 -0.05 0.03 0.01 0.06 0.03 0.00 4 6 -0.02 -0.22 0.02 0.08 -0.09 -0.15 -0.08 -0.13 0.08 5 6 0.00 -0.00 0.18 -0.06 0.15 -0.00 -0.06 -0.07 0.00 6 1 0.00 -0.00 -0.13 -0.18 0.21 -0.00 0.21 -0.19 0.00 7 1 0.00 -0.00 0.42 -0.07 0.03 -0.00 -0.04 0.19 0.00 8 1 -0.20 -0.14 0.07 0.28 -0.41 -0.28 -0.14 -0.19 0.08 9 6 -0.05 -0.02 -0.12 -0.05 0.02 -0.02 -0.04 0.24 0.00 10 6 0.05 0.02 -0.12 -0.05 0.02 0.02 -0.04 0.24 -0.00 11 6 0.01 -0.10 0.01 0.04 0.02 0.01 0.03 0.03 0.04 12 8 0.00 -0.00 -0.08 -0.00 -0.02 0.00 0.09 -0.16 -0.00 13 6 -0.01 0.10 0.01 0.04 0.02 -0.01 0.03 0.03 -0.04 14 8 -0.01 0.00 0.07 -0.01 -0.01 -0.01 0.01 -0.03 -0.03 15 8 0.01 -0.00 0.07 -0.01 -0.01 0.01 0.01 -0.03 0.03 16 1 0.01 0.03 -0.21 -0.00 0.03 0.12 -0.04 0.46 0.02 17 1 -0.01 -0.03 -0.21 -0.00 0.03 -0.12 -0.04 0.46 -0.02 18 1 0.35 0.09 0.16 0.06 -0.14 0.20 -0.06 -0.20 -0.09 19 1 -0.35 -0.09 0.16 0.06 -0.14 -0.20 -0.06 -0.20 0.09 20 1 0.20 0.14 0.07 0.28 -0.41 0.28 -0.14 -0.19 -0.08 22 23 24 A" A" A' Frequencies -- 941.8211 952.6835 960.3364 Red. masses -- 3.0554 1.6343 3.0745 Frc consts -- 1.5968 0.8740 1.6706 IR Inten -- 100.0204 19.1468 0.4684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.11 -0.03 0.00 -0.05 -0.13 0.02 0.18 2 6 -0.02 0.07 -0.05 0.05 0.10 0.01 0.18 -0.03 0.02 3 6 0.02 -0.07 -0.05 -0.05 -0.10 0.01 0.18 -0.03 -0.02 4 6 0.05 -0.03 0.11 0.03 -0.00 -0.05 -0.13 0.02 -0.18 5 6 0.00 -0.00 -0.03 -0.00 0.00 0.06 -0.10 0.00 -0.00 6 1 0.00 -0.00 -0.16 0.00 0.00 0.24 0.14 -0.09 -0.00 7 1 0.00 -0.00 -0.36 -0.00 0.00 0.11 -0.08 0.32 -0.00 8 1 0.04 0.13 0.16 0.15 -0.09 -0.09 -0.29 0.14 -0.13 9 6 -0.12 0.02 -0.03 0.01 -0.03 0.01 0.01 0.01 -0.05 10 6 0.12 -0.02 -0.03 -0.01 0.03 0.01 0.01 0.01 0.05 11 6 -0.06 -0.05 -0.07 -0.00 0.01 0.03 -0.02 -0.02 -0.01 12 8 0.00 -0.00 0.24 -0.00 0.00 -0.10 0.01 0.01 0.00 13 6 0.06 0.05 -0.07 0.00 -0.01 0.03 -0.02 -0.02 0.01 14 8 -0.01 -0.00 -0.06 0.00 -0.00 0.02 0.00 0.01 0.01 15 8 0.01 0.00 -0.06 -0.00 0.00 0.02 0.00 0.01 -0.01 16 1 0.15 -0.08 0.04 -0.02 0.06 0.00 -0.09 -0.23 -0.17 17 1 -0.15 0.08 0.04 0.02 -0.06 0.00 -0.09 -0.23 0.17 18 1 0.07 0.50 -0.12 0.02 0.62 -0.08 0.32 -0.06 0.14 19 1 -0.07 -0.50 -0.12 -0.02 -0.62 -0.08 0.32 -0.06 -0.14 20 1 -0.04 -0.13 0.16 -0.15 0.09 -0.09 -0.29 0.14 0.13 25 26 27 A" A" A' Frequencies -- 966.0752 995.4311 996.2382 Red. masses -- 2.7023 1.8698 1.7478 Frc consts -- 1.4859 1.0916 1.0221 IR Inten -- 85.5097 0.6283 0.6712 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.11 -0.11 0.05 -0.02 -0.02 0.01 0.02 2 6 0.02 0.02 0.04 0.06 -0.09 -0.02 0.00 0.00 0.01 3 6 -0.02 -0.02 0.04 -0.06 0.09 -0.02 0.00 0.00 -0.01 4 6 -0.06 -0.04 -0.11 0.11 -0.05 -0.02 -0.02 0.01 -0.02 5 6 -0.00 -0.00 0.07 0.00 0.00 0.08 0.11 0.02 -0.00 6 1 0.00 -0.00 0.12 -0.00 0.00 0.45 -0.30 0.20 -0.00 7 1 -0.00 0.00 0.57 0.00 -0.00 0.07 0.08 -0.40 -0.00 8 1 -0.04 -0.34 -0.21 0.38 -0.24 -0.12 -0.21 -0.12 -0.03 9 6 0.08 0.12 0.03 -0.07 -0.04 -0.00 -0.03 0.01 0.15 10 6 -0.08 -0.12 0.03 0.07 0.04 -0.00 -0.03 0.01 -0.15 11 6 0.04 -0.01 -0.07 -0.04 -0.04 -0.01 0.02 0.03 0.02 12 8 0.00 -0.00 0.19 0.00 -0.00 0.02 0.00 -0.02 -0.00 13 6 -0.04 0.01 -0.07 0.04 0.04 -0.01 0.02 0.03 -0.02 14 8 0.01 -0.00 -0.05 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 15 8 -0.01 0.00 -0.05 0.01 0.01 -0.00 0.01 -0.02 0.01 16 1 -0.09 -0.27 -0.00 0.08 0.01 0.01 -0.17 -0.02 -0.46 17 1 0.09 0.27 -0.00 -0.08 -0.01 0.01 -0.17 -0.02 0.46 18 1 0.04 0.07 0.09 -0.24 -0.22 -0.17 0.08 0.02 0.09 19 1 -0.04 -0.07 0.09 0.24 0.22 -0.17 0.08 0.02 -0.09 20 1 0.04 0.34 -0.21 -0.38 0.24 -0.12 -0.21 -0.12 0.03 28 29 30 A' A" A' Frequencies -- 1076.4351 1104.9601 1124.1983 Red. masses -- 1.6867 3.3849 1.1963 Frc consts -- 1.1515 2.4349 0.8908 IR Inten -- 9.7761 147.4762 4.4722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.03 0.02 0.03 0.01 0.02 0.03 -0.04 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 3 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.02 0.03 4 6 -0.07 -0.05 0.03 -0.02 -0.03 0.01 0.02 0.03 0.04 5 6 0.12 0.10 -0.00 -0.00 -0.00 -0.02 -0.05 -0.02 -0.00 6 1 -0.35 0.30 -0.00 0.00 -0.00 0.05 0.12 -0.09 0.00 7 1 0.08 -0.41 0.00 -0.00 0.00 0.07 -0.03 0.13 0.00 8 1 -0.33 -0.08 0.06 -0.01 -0.10 -0.02 -0.16 -0.00 0.06 9 6 0.04 0.02 -0.08 -0.09 0.17 -0.05 -0.00 -0.02 0.05 10 6 0.04 0.02 0.08 0.09 -0.17 -0.05 -0.00 -0.02 -0.05 11 6 -0.02 -0.04 -0.01 -0.15 0.15 0.12 0.01 0.01 0.00 12 8 0.00 0.02 0.00 -0.00 0.00 -0.09 -0.01 0.00 -0.00 13 6 -0.02 -0.04 0.01 0.15 -0.15 0.12 0.01 0.01 -0.00 14 8 0.00 0.01 0.00 -0.02 0.01 -0.02 0.00 -0.00 -0.00 15 8 0.00 0.01 -0.00 0.02 -0.01 -0.02 0.00 -0.00 0.00 16 1 0.16 -0.02 0.34 0.20 -0.55 0.19 0.08 0.17 0.14 17 1 0.16 -0.02 -0.34 -0.20 0.55 0.19 0.08 0.17 -0.14 18 1 0.08 -0.01 0.09 0.03 -0.01 0.03 0.35 0.02 0.52 19 1 0.08 -0.01 -0.09 -0.03 0.01 0.03 0.35 0.02 -0.52 20 1 -0.33 -0.08 -0.06 0.01 0.10 -0.02 -0.16 -0.00 -0.06 31 32 33 A" A' A" Frequencies -- 1154.2458 1159.8422 1193.4617 Red. masses -- 1.0763 1.4249 1.8211 Frc consts -- 0.8449 1.1293 1.5283 IR Inten -- 0.3044 5.9430 0.4424 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.02 0.01 0.07 0.06 0.03 -0.11 0.10 2 6 0.01 0.00 0.01 0.01 -0.02 0.04 -0.07 0.02 -0.03 3 6 -0.01 -0.00 0.01 0.01 -0.02 -0.04 0.07 -0.02 -0.03 4 6 -0.04 0.00 0.02 0.01 0.07 -0.06 -0.03 0.11 0.10 5 6 0.00 0.00 -0.02 -0.01 -0.04 0.00 -0.00 -0.00 -0.10 6 1 -0.00 0.00 0.61 0.07 -0.07 0.00 0.00 -0.00 -0.07 7 1 -0.00 -0.00 -0.52 0.00 0.07 -0.00 -0.00 0.00 0.53 8 1 -0.27 -0.28 -0.03 -0.31 -0.28 -0.12 0.19 -0.49 -0.11 9 6 -0.01 -0.00 -0.02 -0.01 -0.02 0.08 -0.03 -0.04 -0.01 10 6 0.01 0.00 -0.02 -0.01 -0.02 -0.08 0.03 0.04 -0.01 11 6 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 12 8 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 13 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 8 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 16 1 -0.03 0.01 -0.12 0.18 0.22 0.33 -0.03 0.01 -0.16 17 1 0.03 -0.01 -0.12 0.18 0.22 -0.33 0.03 -0.01 -0.16 18 1 0.04 0.01 0.07 -0.14 0.07 -0.27 0.04 0.01 -0.07 19 1 -0.04 -0.01 0.07 -0.14 0.07 0.27 -0.04 -0.01 -0.07 20 1 0.27 0.28 -0.03 -0.31 -0.28 0.12 -0.19 0.49 -0.11 34 35 36 A" A' A' Frequencies -- 1236.1891 1246.2951 1269.3633 Red. masses -- 1.4800 9.1429 1.4023 Frc consts -- 1.3325 8.3671 1.3313 IR Inten -- 0.8668 199.1701 0.1527 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.04 0.03 0.05 -0.01 0.04 -0.05 0.03 2 6 -0.04 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.03 3 6 0.04 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.03 4 6 -0.04 -0.03 0.04 0.03 0.05 0.01 0.04 -0.05 -0.03 5 6 -0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.02 0.06 0.00 6 1 0.00 -0.00 0.15 -0.02 0.04 0.00 -0.09 0.10 -0.00 7 1 -0.00 0.00 -0.11 0.02 -0.02 -0.00 -0.03 0.07 -0.00 8 1 0.28 -0.06 -0.02 -0.26 -0.27 -0.04 -0.23 0.31 0.12 9 6 0.06 0.09 -0.05 0.08 -0.18 -0.14 -0.01 -0.07 -0.04 10 6 -0.06 -0.09 -0.05 0.08 -0.18 0.14 -0.01 -0.07 0.04 11 6 0.03 0.02 -0.00 -0.22 0.37 0.20 0.05 -0.00 -0.01 12 8 -0.00 0.00 0.01 0.16 -0.27 0.00 -0.02 0.01 -0.00 13 6 -0.03 -0.02 -0.00 -0.22 0.37 -0.20 0.05 -0.00 0.01 14 8 0.00 0.00 -0.00 0.02 -0.03 0.09 -0.01 0.01 0.01 15 8 -0.00 -0.00 -0.00 0.02 -0.03 -0.09 -0.01 0.01 -0.01 16 1 0.13 0.46 0.38 -0.02 0.04 -0.06 -0.11 0.50 -0.17 17 1 -0.13 -0.46 0.38 -0.02 0.04 0.06 -0.11 0.50 0.17 18 1 0.01 0.02 -0.06 -0.01 0.04 -0.02 -0.05 0.00 -0.08 19 1 -0.01 -0.02 -0.06 -0.01 0.04 0.02 -0.05 0.00 0.08 20 1 -0.28 0.06 -0.02 -0.26 -0.27 0.04 -0.23 0.31 -0.12 37 38 39 A" A" A' Frequencies -- 1295.4488 1302.7999 1306.7503 Red. masses -- 1.3935 1.3018 1.7604 Frc consts -- 1.3778 1.3018 1.7711 IR Inten -- 0.4624 0.2423 11.1102 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.07 0.00 0.01 0.07 -0.09 0.04 2 6 -0.03 0.00 0.00 0.04 -0.01 -0.05 -0.02 0.00 0.02 3 6 0.03 -0.00 0.00 -0.04 0.01 -0.05 -0.02 0.00 -0.02 4 6 -0.03 -0.06 0.01 -0.07 -0.00 0.01 0.07 -0.09 -0.04 5 6 -0.00 -0.00 -0.14 -0.00 0.00 0.05 -0.05 0.05 -0.00 6 1 0.00 -0.00 0.62 -0.00 0.00 -0.09 -0.02 0.04 0.00 7 1 0.00 0.00 0.38 -0.00 0.00 -0.29 -0.05 0.09 0.00 8 1 0.10 0.36 0.12 0.43 0.05 -0.05 -0.18 0.44 0.17 9 6 -0.01 0.02 0.04 -0.03 0.02 0.05 -0.00 0.04 0.10 10 6 0.01 -0.02 0.04 0.03 -0.02 0.05 -0.00 0.04 -0.10 11 6 0.01 0.01 -0.00 0.00 0.01 0.00 -0.04 0.03 0.03 12 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 0.00 13 6 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.04 0.03 -0.03 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 15 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 16 1 -0.10 -0.01 -0.21 -0.12 -0.00 -0.28 0.15 -0.36 0.22 17 1 0.10 0.01 -0.21 0.12 0.00 -0.28 0.15 -0.36 -0.22 18 1 -0.05 0.02 -0.10 0.24 -0.01 0.31 -0.06 -0.01 -0.07 19 1 0.05 -0.02 -0.10 -0.24 0.01 0.31 -0.06 -0.01 0.07 20 1 -0.10 -0.36 0.12 -0.43 -0.05 -0.05 -0.18 0.44 -0.17 40 41 42 A" A' A" Frequencies -- 1326.8076 1343.8124 1381.2574 Red. masses -- 1.6120 1.6575 1.7489 Frc consts -- 1.6719 1.7635 1.9659 IR Inten -- 3.7504 5.2097 9.1040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.03 -0.12 -0.02 0.03 -0.10 0.00 0.04 2 6 -0.02 -0.00 0.03 0.03 0.00 -0.02 0.13 -0.01 -0.05 3 6 0.02 0.00 0.03 0.03 0.00 0.02 -0.13 0.01 -0.05 4 6 0.05 0.00 -0.03 -0.12 -0.02 -0.03 0.10 -0.00 0.04 5 6 0.00 0.00 0.04 0.04 0.01 -0.00 0.00 -0.00 -0.08 6 1 -0.00 0.00 -0.25 -0.11 0.07 0.00 -0.00 0.00 0.10 7 1 0.00 -0.00 -0.01 0.03 -0.08 0.00 0.00 -0.00 0.43 8 1 -0.18 -0.07 -0.01 0.48 0.26 -0.04 -0.23 -0.02 0.09 9 6 -0.08 0.11 0.05 0.02 -0.04 0.08 -0.01 0.03 -0.02 10 6 0.08 -0.11 0.05 0.02 -0.04 -0.08 0.01 -0.03 -0.02 11 6 0.01 0.04 0.02 -0.01 0.03 0.02 0.00 0.00 0.00 12 8 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 13 6 -0.01 -0.04 0.02 -0.01 0.03 -0.02 -0.00 -0.00 0.00 14 8 0.01 -0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 15 8 -0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 16 1 -0.12 0.44 -0.39 0.15 0.30 0.21 0.04 0.22 0.06 17 1 0.12 -0.44 -0.39 0.15 0.30 -0.21 -0.04 -0.22 0.06 18 1 -0.13 0.01 -0.17 0.03 -0.02 0.01 0.25 -0.02 0.44 19 1 0.13 -0.01 -0.17 0.03 -0.02 -0.01 -0.25 0.02 0.44 20 1 0.18 0.07 -0.01 0.48 0.26 0.04 0.23 0.02 0.09 43 44 45 A' A' A" Frequencies -- 1525.9387 1654.7352 1873.1251 Red. masses -- 1.1088 5.6151 13.1099 Frc consts -- 1.5211 9.0588 27.1009 IR Inten -- 1.9186 0.2211 515.4343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.01 0.00 -0.06 0.01 0.00 0.00 2 6 -0.00 0.00 -0.01 -0.05 0.00 0.45 0.00 0.00 -0.00 3 6 -0.00 0.00 0.01 -0.05 0.00 -0.45 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.01 -0.01 0.00 0.06 -0.01 -0.00 0.00 5 6 0.05 -0.08 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 6 1 -0.65 0.24 -0.00 -0.08 0.01 0.00 0.00 0.00 0.02 7 1 0.08 0.71 -0.00 -0.00 0.11 0.00 -0.00 -0.00 -0.00 8 1 -0.01 -0.02 0.01 0.27 -0.02 0.01 0.00 0.02 0.01 9 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.03 -0.04 10 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.03 -0.04 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.16 -0.27 0.49 12 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.16 0.27 0.49 14 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.09 -0.15 -0.35 15 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 0.15 -0.35 16 1 0.00 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.04 0.05 17 1 0.00 -0.03 -0.00 0.01 -0.03 -0.00 -0.02 0.04 0.05 18 1 -0.01 -0.00 0.01 0.45 -0.05 0.07 0.00 0.01 0.01 19 1 -0.01 -0.00 -0.01 0.45 -0.05 -0.07 -0.00 -0.01 0.01 20 1 -0.01 -0.02 -0.01 0.27 -0.02 -0.01 -0.00 -0.02 0.01 46 47 48 A' A' A" Frequencies -- 1938.9910 3065.2486 3099.0921 Red. masses -- 12.9027 1.0628 1.0863 Frc consts -- 28.5814 5.8833 6.1468 IR Inten -- 129.4643 34.2702 3.8240 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.01 0.00 -0.06 0.04 0.00 -0.00 -0.00 0.00 6 1 0.01 -0.01 -0.00 -0.19 -0.40 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.01 0.00 0.88 -0.04 -0.00 -0.00 0.00 0.00 8 1 -0.01 -0.03 -0.01 -0.01 0.02 -0.04 0.01 -0.01 0.05 9 6 -0.02 0.04 0.03 0.00 -0.00 0.00 0.05 -0.00 0.02 10 6 -0.02 0.04 -0.03 0.00 -0.00 -0.00 -0.05 0.00 0.02 11 6 0.14 -0.24 0.53 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 8 -0.02 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.14 -0.24 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.08 0.14 0.33 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 8 -0.08 0.14 -0.33 -0.00 0.00 0.00 0.00 0.00 -0.00 16 1 0.00 -0.06 0.06 -0.04 0.00 0.02 0.64 0.01 -0.29 17 1 0.00 -0.06 -0.06 -0.04 0.00 -0.02 -0.64 -0.01 -0.29 18 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.01 -0.03 0.01 -0.01 0.02 0.04 -0.01 0.01 0.05 49 50 51 A' A' A" Frequencies -- 3108.8199 3129.7018 3148.0541 Red. masses -- 1.0857 1.1037 1.0878 Frc consts -- 6.1825 6.3694 6.3517 IR Inten -- 7.8235 22.3250 33.8452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.06 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 0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.06 5 6 -0.00 0.01 0.00 -0.07 -0.07 -0.00 0.00 0.00 0.00 6 1 -0.03 -0.06 -0.00 0.35 0.81 -0.00 -0.00 -0.00 -0.00 7 1 0.04 -0.00 -0.00 0.44 -0.03 -0.00 -0.00 0.00 -0.00 8 1 -0.01 0.02 -0.08 0.01 -0.02 0.06 0.10 -0.20 0.66 9 6 -0.05 0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.05 0.00 0.03 -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 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 8 -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 0.64 0.01 -0.29 0.03 0.00 -0.02 -0.05 -0.00 0.02 17 1 0.64 0.01 0.29 0.03 0.00 0.02 0.05 0.00 0.02 18 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.01 -0.03 19 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.03 20 1 -0.01 0.02 0.08 0.01 -0.02 -0.06 -0.10 0.20 0.66 52 53 54 A' A" A' Frequencies -- 3150.0992 3221.0261 3242.9509 Red. masses -- 1.0907 1.0868 1.1055 Frc consts -- 6.3769 6.6435 6.8499 IR Inten -- 9.6301 2.0853 6.6197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.05 -0.01 0.04 -0.05 0.01 -0.05 3 6 -0.00 0.00 0.00 -0.05 0.01 0.04 -0.05 0.01 0.05 4 6 -0.01 0.02 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 7 1 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 0.10 -0.20 0.66 -0.01 0.01 -0.04 -0.01 0.01 -0.03 9 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.01 -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 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 8 -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 0.07 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.07 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.03 -0.01 -0.02 0.55 -0.11 -0.43 0.54 -0.11 -0.43 19 1 0.03 -0.01 0.02 -0.55 0.11 -0.43 0.54 -0.11 0.43 20 1 0.10 -0.20 -0.66 0.01 -0.01 -0.04 -0.01 0.01 0.03 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 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 Molecular mass: 164.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1258.862110 1566.397393 2198.304786 X 0.006254 0.000000 0.999980 Y 0.999980 0.000000 -0.006254 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06880 0.05529 0.03940 Rotational constants (GHZ): 1.43363 1.15216 0.82097 Zero-point vibrational energy 410480.0 (Joules/Mol) 98.10709 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.60 199.54 244.27 316.96 516.00 (Kelvin) 598.58 620.61 678.80 810.24 885.00 890.20 936.23 1018.25 1064.00 1075.28 1151.66 1193.10 1226.17 1262.11 1326.54 1345.92 1355.07 1370.70 1381.71 1389.97 1432.20 1433.36 1548.75 1589.79 1617.47 1660.70 1668.75 1717.13 1778.60 1793.14 1826.33 1863.86 1874.44 1880.12 1908.98 1933.45 1987.32 2195.49 2380.79 2695.01 2789.78 4410.21 4458.90 4472.90 4502.94 4529.35 4532.29 4634.34 4665.88 Zero-point correction= 0.156344 (Hartree/Particle) Thermal correction to Energy= 0.164726 Thermal correction to Enthalpy= 0.165671 Thermal correction to Gibbs Free Energy= 0.122529 Sum of electronic and zero-point Energies= -573.268515 Sum of electronic and thermal Energies= -573.260133 Sum of electronic and thermal Enthalpies= -573.259188 Sum of electronic and thermal Free Energies= -573.302330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.367 34.344 90.799 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 29.851 Vibrational 101.590 28.382 19.755 Vibration 1 0.598 1.969 4.175 Vibration 2 0.614 1.915 2.822 Vibration 3 0.625 1.880 2.438 Vibration 4 0.647 1.810 1.957 Vibration 5 0.733 1.557 1.128 Vibration 6 0.779 1.435 0.906 Vibration 7 0.792 1.402 0.854 Vibration 8 0.829 1.313 0.733 Vibration 9 0.919 1.111 0.518 Vibration 10 0.975 1.000 0.424 Vibration 11 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.437197D-56 -56.359323 -129.772137 Total V=0 0.357828D+16 15.553674 35.813659 Vib (Bot) 0.710296D-70 -70.148560 -161.523029 Vib (Bot) 1 0.297973D+01 0.474177 1.091833 Vib (Bot) 2 0.146664D+01 0.166323 0.382973 Vib (Bot) 3 0.118708D+01 0.074479 0.171495 Vib (Bot) 4 0.897766D+00 -0.046837 -0.107846 Vib (Bot) 5 0.511535D+00 -0.291125 -0.670339 Vib (Bot) 6 0.423328D+00 -0.373323 -0.859608 Vib (Bot) 7 0.403516D+00 -0.394139 -0.907539 Vib (Bot) 8 0.356982D+00 -0.447354 -1.030070 Vib (Bot) 9 0.275143D+00 -0.560442 -1.290466 Vib (Bot) 10 0.238973D+00 -0.621650 -1.431403 Vib (Bot) 11 0.236677D+00 -0.625844 -1.441059 Vib (V=0) 0.581349D+02 1.764437 4.062767 Vib (V=0) 1 0.352139D+01 0.546714 1.258855 Vib (V=0) 2 0.204952D+01 0.311653 0.717608 Vib (V=0) 3 0.178808D+01 0.252387 0.581143 Vib (V=0) 4 0.152761D+01 0.184013 0.423705 Vib (V=0) 5 0.121531D+01 0.084687 0.194999 Vib (V=0) 6 0.115514D+01 0.062634 0.144220 Vib (V=0) 7 0.114251D+01 0.057862 0.133232 Vib (V=0) 8 0.111436D+01 0.047025 0.108279 Vib (V=0) 9 0.107070D+01 0.029670 0.068317 Vib (V=0) 10 0.105417D+01 0.022912 0.052757 Vib (V=0) 11 0.105319D+01 0.022506 0.051821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825862D+08 7.916908 18.229354 Rotational 0.745297D+06 5.872330 13.521539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068911 -0.000008710 -0.000052832 2 6 -0.000052972 0.000043635 -0.000026745 3 6 0.000058674 0.000043635 0.000008872 4 6 0.000086775 -0.000008710 -0.000003165 5 6 -0.000013147 0.000188419 0.000041210 6 1 -0.000001265 -0.000012621 0.000003964 7 1 -0.000028228 -0.000027608 0.000088483 8 1 -0.000019376 -0.000043969 -0.000007224 9 6 0.000147530 0.000054286 -0.000062107 10 6 -0.000084308 0.000054286 -0.000136068 11 6 0.000102587 -0.000173592 0.000121813 12 8 0.000040015 0.000155300 -0.000125432 13 6 -0.000154177 -0.000173592 0.000039901 14 8 -0.000044081 -0.000013503 0.000024879 15 8 0.000021530 -0.000013503 0.000045810 16 1 0.000007340 -0.000006007 0.000048128 17 1 -0.000033855 -0.000006007 0.000034986 18 1 -0.000016958 -0.000003885 -0.000032846 19 1 0.000032846 -0.000003885 -0.000016958 20 1 0.000019980 -0.000043969 0.000005331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188419 RMS 0.000070757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173987 RMS 0.000036771 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 --- 0.00336 0.00602 0.01076 0.01218 0.01588 Eigenvalues --- 0.01591 0.02139 0.02414 0.02888 0.03434 Eigenvalues --- 0.03579 0.03853 0.03978 0.04287 0.04358 Eigenvalues --- 0.04394 0.04447 0.05009 0.05363 0.05556 Eigenvalues --- 0.06336 0.07918 0.08304 0.09083 0.09935 Eigenvalues --- 0.10392 0.11466 0.12108 0.14409 0.16510 Eigenvalues --- 0.17776 0.19212 0.20163 0.20275 0.22228 Eigenvalues --- 0.22398 0.22555 0.24109 0.24173 0.29146 Eigenvalues --- 0.29859 0.30526 0.32667 0.33623 0.34019 Eigenvalues --- 0.34246 0.34568 0.35036 0.35098 0.36730 Eigenvalues --- 0.36841 0.51701 0.93435 0.94726 Angle between quadratic step and forces= 61.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039727 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 5.66D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87748 -0.00004 0.00000 -0.00002 -0.00002 2.87746 R2 2.92860 0.00006 0.00000 0.00026 0.00026 2.92886 R3 2.98628 0.00005 0.00000 -0.00002 -0.00002 2.98626 R4 2.06098 -0.00003 0.00000 -0.00009 -0.00009 2.06089 R5 2.53391 0.00003 0.00000 0.00010 0.00010 2.53401 R6 2.04976 -0.00004 0.00000 -0.00009 -0.00009 2.04967 R7 2.87748 -0.00004 0.00000 -0.00002 -0.00002 2.87746 R8 2.04976 -0.00004 0.00000 -0.00009 -0.00009 2.04967 R9 2.92860 0.00006 0.00000 0.00026 0.00026 2.92886 R10 2.06098 -0.00003 0.00000 -0.00009 -0.00009 2.06089 R11 2.98628 0.00005 0.00000 -0.00002 -0.00002 2.98626 R12 2.06710 -0.00001 0.00000 -0.00008 -0.00008 2.06702 R13 2.07286 -0.00009 0.00000 -0.00024 -0.00024 2.07261 R14 2.91468 0.00007 0.00000 0.00042 0.00042 2.91510 R15 2.86591 0.00011 0.00000 0.00053 0.00053 2.86644 R16 2.06730 -0.00005 0.00000 -0.00014 -0.00014 2.06716 R17 2.86591 0.00011 0.00000 0.00053 0.00053 2.86644 R18 2.06730 -0.00005 0.00000 -0.00014 -0.00014 2.06716 R19 2.63273 -0.00017 0.00000 -0.00071 -0.00071 2.63201 R20 2.26292 -0.00002 0.00000 0.00002 0.00002 2.26294 R21 2.63273 -0.00017 0.00000 -0.00071 -0.00071 2.63201 R22 2.26292 -0.00002 0.00000 0.00002 0.00002 2.26294 A1 1.74904 -0.00005 0.00000 -0.00041 -0.00041 1.74863 A2 1.87201 0.00001 0.00000 0.00003 0.00003 1.87204 A3 2.03604 0.00001 0.00000 0.00009 0.00009 2.03612 A4 1.72676 0.00002 0.00000 0.00038 0.00038 1.72714 A5 2.06029 0.00002 0.00000 0.00021 0.00021 2.06050 A6 1.98081 -0.00002 0.00000 -0.00027 -0.00027 1.98053 A7 1.87882 0.00002 0.00000 0.00005 0.00005 1.87887 A8 2.17434 -0.00000 0.00000 0.00008 0.00008 2.17441 A9 2.22475 -0.00001 0.00000 -0.00015 -0.00015 2.22460 A10 1.87882 0.00002 0.00000 0.00005 0.00005 1.87887 A11 2.22475 -0.00001 0.00000 -0.00015 -0.00015 2.22460 A12 2.17434 -0.00000 0.00000 0.00008 0.00008 2.17441 A13 1.74904 -0.00005 0.00000 -0.00041 -0.00041 1.74863 A14 2.03604 0.00001 0.00000 0.00009 0.00009 2.03612 A15 1.87201 0.00001 0.00000 0.00003 0.00003 1.87204 A16 2.06029 0.00002 0.00000 0.00021 0.00021 2.06050 A17 1.72676 0.00002 0.00000 0.00038 0.00038 1.72714 A18 1.98081 -0.00002 0.00000 -0.00027 -0.00027 1.98053 A19 1.63809 0.00000 0.00000 -0.00000 -0.00000 1.63809 A20 1.96486 0.00002 0.00000 0.00005 0.00005 1.96491 A21 1.98500 -0.00003 0.00000 -0.00021 -0.00021 1.98479 A22 1.96486 0.00002 0.00000 0.00005 0.00005 1.96491 A23 1.98500 -0.00003 0.00000 -0.00021 -0.00021 1.98479 A24 1.91431 0.00001 0.00000 0.00027 0.00027 1.91458 A25 1.80120 0.00000 0.00000 -0.00001 -0.00001 1.80119 A26 2.00714 0.00004 0.00000 0.00006 0.00006 2.00720 A27 1.92794 -0.00001 0.00000 0.00024 0.00024 1.92818 A28 1.82570 -0.00005 0.00000 -0.00024 -0.00024 1.82546 A29 1.99571 0.00001 0.00000 -0.00003 -0.00003 1.99568 A30 1.90498 0.00001 0.00000 -0.00005 -0.00005 1.90493 A31 1.80120 0.00000 0.00000 -0.00001 -0.00001 1.80119 A32 2.00714 0.00004 0.00000 0.00006 0.00006 2.00720 A33 1.92794 -0.00001 0.00000 0.00024 0.00024 1.92818 A34 1.82570 -0.00005 0.00000 -0.00024 -0.00024 1.82546 A35 1.99571 0.00001 0.00000 -0.00003 -0.00003 1.99568 A36 1.90498 0.00001 0.00000 -0.00005 -0.00005 1.90493 A37 1.91108 0.00001 0.00000 0.00006 0.00006 1.91115 A38 2.25355 0.00004 0.00000 0.00008 0.00008 2.25363 A39 2.11854 -0.00006 0.00000 -0.00014 -0.00014 2.11840 A40 1.95118 0.00008 0.00000 0.00037 0.00037 1.95155 A41 1.91108 0.00001 0.00000 0.00006 0.00006 1.91115 A42 2.25355 0.00004 0.00000 0.00008 0.00008 2.25363 A43 2.11854 -0.00006 0.00000 -0.00014 -0.00014 2.11840 D1 -0.58043 -0.00003 0.00000 -0.00031 -0.00031 -0.58073 D2 2.66450 -0.00001 0.00000 -0.00009 -0.00009 2.66441 D3 1.21346 -0.00001 0.00000 -0.00003 -0.00003 1.21342 D4 -1.82480 0.00000 0.00000 0.00019 0.00019 -1.82462 D5 -2.82636 -0.00002 0.00000 -0.00031 -0.00031 -2.82666 D6 0.41857 -0.00000 0.00000 -0.00009 -0.00009 0.41848 D7 0.87136 0.00004 0.00000 0.00054 0.00053 0.87189 D8 -1.16037 0.00001 0.00000 0.00047 0.00047 -1.15991 D9 2.93174 0.00000 0.00000 0.00023 0.00023 2.93197 D10 -1.03943 0.00004 0.00000 0.00050 0.00050 -1.03894 D11 -3.07117 0.00001 0.00000 0.00043 0.00043 -3.07073 D12 1.02095 -0.00000 0.00000 0.00019 0.00019 1.02114 D13 3.10136 0.00003 0.00000 0.00045 0.00045 3.10181 D14 1.06963 -0.00000 0.00000 0.00038 0.00038 1.07001 D15 -1.12144 -0.00001 0.00000 0.00014 0.00014 -1.12130 D16 -1.16042 0.00002 0.00000 0.00007 0.00007 -1.16035 D17 0.81662 -0.00002 0.00000 -0.00019 -0.00019 0.81642 D18 2.98215 0.00001 0.00000 -0.00001 -0.00001 2.98213 D19 0.64943 -0.00002 0.00000 -0.00022 -0.00022 0.64921 D20 2.62647 -0.00006 0.00000 -0.00048 -0.00048 2.62599 D21 -1.49118 -0.00003 0.00000 -0.00031 -0.00031 -1.49149 D22 2.84797 0.00002 0.00000 0.00014 0.00014 2.84811 D23 -1.45818 -0.00003 0.00000 -0.00012 -0.00012 -1.45831 D24 0.70735 0.00001 0.00000 0.00006 0.00006 0.70741 D25 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D26 -3.03438 0.00002 0.00000 0.00021 0.00021 -3.03417 D27 3.03438 -0.00002 0.00000 -0.00021 -0.00021 3.03417 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.58043 0.00003 0.00000 0.00031 0.00031 0.58073 D30 2.82636 0.00002 0.00000 0.00031 0.00031 2.82666 D31 -1.21346 0.00001 0.00000 0.00003 0.00003 -1.21342 D32 -2.66450 0.00001 0.00000 0.00009 0.00009 -2.66441 D33 -0.41857 0.00000 0.00000 0.00009 0.00009 -0.41848 D34 1.82480 -0.00000 0.00000 -0.00019 -0.00019 1.82462 D35 -0.87136 -0.00004 0.00000 -0.00054 -0.00053 -0.87189 D36 1.16037 -0.00001 0.00000 -0.00047 -0.00047 1.15991 D37 -2.93174 -0.00000 0.00000 -0.00023 -0.00023 -2.93197 D38 -3.10136 -0.00003 0.00000 -0.00045 -0.00045 -3.10181 D39 -1.06963 0.00000 0.00000 -0.00038 -0.00038 -1.07001 D40 1.12144 0.00001 0.00000 -0.00014 -0.00014 1.12130 D41 1.03943 -0.00004 0.00000 -0.00050 -0.00050 1.03894 D42 3.07117 -0.00001 0.00000 -0.00043 -0.00043 3.07073 D43 -1.02095 0.00000 0.00000 -0.00019 -0.00019 -1.02114 D44 1.16042 -0.00002 0.00000 -0.00007 -0.00007 1.16035 D45 -0.81662 0.00002 0.00000 0.00019 0.00019 -0.81642 D46 -2.98215 -0.00001 0.00000 0.00001 0.00001 -2.98213 D47 -0.64943 0.00002 0.00000 0.00022 0.00022 -0.64921 D48 -2.62647 0.00006 0.00000 0.00048 0.00048 -2.62599 D49 1.49118 0.00003 0.00000 0.00031 0.00031 1.49149 D50 -2.84797 -0.00002 0.00000 -0.00014 -0.00014 -2.84811 D51 1.45818 0.00003 0.00000 0.00012 0.00012 1.45831 D52 -0.70735 -0.00001 0.00000 -0.00006 -0.00006 -0.70741 D53 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D54 -2.10566 -0.00002 0.00000 0.00004 0.00004 -2.10562 D55 2.09472 -0.00000 0.00000 0.00027 0.00027 2.09498 D56 2.10566 0.00002 0.00000 -0.00004 -0.00004 2.10562 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.08281 0.00002 0.00000 0.00023 0.00023 -2.08258 D59 -2.09472 0.00000 0.00000 -0.00027 -0.00027 -2.09498 D60 2.08281 -0.00002 0.00000 -0.00023 -0.00023 2.08258 D61 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D62 1.95873 -0.00001 0.00000 0.00059 0.00059 1.95932 D63 -1.17737 -0.00000 0.00000 0.00083 0.00083 -1.17653 D64 -0.00392 0.00000 0.00000 0.00071 0.00071 -0.00321 D65 -3.14002 0.00001 0.00000 0.00096 0.00096 -3.13906 D66 -2.14685 0.00001 0.00000 0.00091 0.00091 -2.14594 D67 1.00023 0.00002 0.00000 0.00116 0.00116 1.00139 D68 -1.95873 0.00001 0.00000 -0.00059 -0.00059 -1.95932 D69 1.17737 0.00000 0.00000 -0.00083 -0.00083 1.17653 D70 0.00392 -0.00000 0.00000 -0.00071 -0.00071 0.00321 D71 3.14002 -0.00001 0.00000 -0.00096 -0.00096 3.13906 D72 2.14685 -0.00001 0.00000 -0.00091 -0.00091 2.14594 D73 -1.00023 -0.00002 0.00000 -0.00116 -0.00116 -1.00139 D74 -0.00677 0.00000 0.00000 0.00123 0.00123 -0.00554 D75 3.13981 0.00001 0.00000 0.00145 0.00145 3.14127 D76 0.00677 -0.00000 0.00000 -0.00123 -0.00123 0.00554 D77 -3.13981 -0.00001 0.00000 -0.00145 -0.00145 -3.14127 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002025 0.001800 NO RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-5.262601D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5499 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.5803 -DE/DX = 0.0001 ! ! R4 R(1,20) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3409 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0846 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5227 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5499 -DE/DX = 0.0001 ! ! R10 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5803 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0968 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.5426 -DE/DX = 0.0001 ! ! R15 R(9,13) 1.5169 -DE/DX = 0.0001 ! ! R16 R(9,17) 1.0939 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5169 -DE/DX = 0.0001 ! ! R18 R(10,16) 1.0939 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3928 -DE/DX = -0.0002 ! ! R20 R(11,15) 1.1975 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3928 -DE/DX = -0.0002 ! ! R22 R(13,14) 1.1975 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.1893 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.26 -DE/DX = 0.0 ! ! A3 A(2,1,20) 116.6612 -DE/DX = 0.0 ! ! A4 A(5,1,10) 98.958 -DE/DX = 0.0 ! ! A5 A(5,1,20) 118.0578 -DE/DX = 0.0 ! ! A6 A(10,1,20) 113.4763 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6512 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.5846 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.4603 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.6512 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.4603 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.5846 -DE/DX = 0.0 ! ! A13 A(3,4,5) 100.1893 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.6612 -DE/DX = 0.0 ! ! A15 A(3,4,9) 107.26 -DE/DX = 0.0 ! ! A16 A(5,4,8) 118.0578 -DE/DX = 0.0 ! ! A17 A(5,4,9) 98.958 -DE/DX = 0.0 ! ! A18 A(8,4,9) 113.4763 -DE/DX = 0.0 ! ! A19 A(1,5,4) 93.8555 -DE/DX = 0.0 ! ! A20 A(1,5,6) 112.5812 -DE/DX = 0.0 ! ! A21 A(1,5,7) 113.7198 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5812 -DE/DX = 0.0 ! ! A23 A(4,5,7) 113.7198 -DE/DX = 0.0 ! ! A24 A(6,5,7) 109.6976 -DE/DX = 0.0 ! ! A25 A(4,9,10) 103.2008 -DE/DX = 0.0 ! ! A26 A(4,9,13) 115.0044 -DE/DX = 0.0 ! ! A27 A(4,9,17) 110.4764 -DE/DX = 0.0 ! ! A28 A(10,9,13) 104.5912 -DE/DX = -0.0001 ! ! A29 A(10,9,17) 114.3441 -DE/DX = 0.0 ! ! A30 A(13,9,17) 109.1447 -DE/DX = 0.0 ! ! A31 A(1,10,9) 103.2008 -DE/DX = 0.0 ! ! A32 A(1,10,11) 115.0044 -DE/DX = 0.0 ! ! A33 A(1,10,16) 110.4764 -DE/DX = 0.0 ! ! A34 A(9,10,11) 104.5912 -DE/DX = -0.0001 ! ! A35 A(9,10,16) 114.3441 -DE/DX = 0.0 ! ! A36 A(11,10,16) 109.1447 -DE/DX = 0.0 ! ! A37 A(10,11,12) 109.5005 -DE/DX = 0.0 ! ! A38 A(10,11,15) 129.1234 -DE/DX = 0.0 ! ! A39 A(12,11,15) 121.3752 -DE/DX = -0.0001 ! ! A40 A(11,12,13) 111.8156 -DE/DX = 0.0001 ! ! A41 A(9,13,12) 109.5005 -DE/DX = 0.0 ! ! A42 A(9,13,14) 129.1234 -DE/DX = 0.0 ! ! A43 A(12,13,14) 121.3752 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) -33.2736 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) 152.6595 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 69.5241 -DE/DX = 0.0 ! ! D4 D(10,1,2,19) -104.5428 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -161.956 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) 23.9772 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 49.9558 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) -66.4577 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) 167.9895 -DE/DX = 0.0 ! ! D10 D(10,1,5,4) -59.5266 -DE/DX = 0.0 ! ! D11 D(10,1,5,6) -175.9401 -DE/DX = 0.0 ! ! D12 D(10,1,5,7) 58.5071 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) 177.7205 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 61.307 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -64.2458 -DE/DX = 0.0 ! ! D16 D(2,1,10,9) -66.4833 -DE/DX = 0.0 ! ! D17 D(2,1,10,11) 46.7776 -DE/DX = 0.0 ! ! D18 D(2,1,10,16) 170.8636 -DE/DX = 0.0 ! ! D19 D(5,1,10,9) 37.1972 -DE/DX = 0.0 ! ! D20 D(5,1,10,11) 150.458 -DE/DX = -0.0001 ! ! D21 D(5,1,10,16) -85.4559 -DE/DX = 0.0 ! ! D22 D(20,1,10,9) 163.1844 -DE/DX = 0.0 ! ! D23 D(20,1,10,11) -83.5547 -DE/DX = 0.0 ! ! D24 D(20,1,10,16) 40.5314 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) -173.8454 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) 173.8454 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 33.2736 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 161.956 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) -69.5241 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -152.6595 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -23.9772 -DE/DX = 0.0 ! ! D34 D(18,3,4,9) 104.5428 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) -49.9558 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 66.4577 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) -167.9895 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -177.7205 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -61.307 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 64.2458 -DE/DX = 0.0 ! ! D41 D(9,4,5,1) 59.5266 -DE/DX = 0.0 ! ! D42 D(9,4,5,6) 175.9401 -DE/DX = 0.0 ! ! D43 D(9,4,5,7) -58.5071 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) 66.4833 -DE/DX = 0.0 ! ! D45 D(3,4,9,13) -46.7776 -DE/DX = 0.0 ! ! D46 D(3,4,9,17) -170.8636 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) -37.1972 -DE/DX = 0.0 ! ! D48 D(5,4,9,13) -150.458 -DE/DX = 0.0001 ! ! D49 D(5,4,9,17) 85.4559 -DE/DX = 0.0 ! ! D50 D(8,4,9,10) -163.1844 -DE/DX = 0.0 ! ! D51 D(8,4,9,13) 83.5547 -DE/DX = 0.0 ! ! D52 D(8,4,9,17) -40.5314 -DE/DX = 0.0 ! ! D53 D(4,9,10,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,10,11) -120.6431 -DE/DX = 0.0 ! ! D55 D(4,9,10,16) 120.0337 -DE/DX = 0.0 ! ! D56 D(13,9,10,1) 120.6431 -DE/DX = 0.0 ! ! D57 D(13,9,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(13,9,10,16) -119.3231 -DE/DX = 0.0 ! ! D59 D(17,9,10,1) -120.0337 -DE/DX = 0.0 ! ! D60 D(17,9,10,11) 119.3231 -DE/DX = 0.0 ! ! D61 D(17,9,10,16) 0.0 -DE/DX = 0.0 ! ! D62 D(4,9,13,12) 112.2608 -DE/DX = 0.0 ! ! D63 D(4,9,13,14) -67.4104 -DE/DX = 0.0 ! ! D64 D(10,9,13,12) -0.1839 -DE/DX = 0.0 ! ! D65 D(10,9,13,14) -179.8551 -DE/DX = 0.0 ! ! D66 D(17,9,13,12) -122.9534 -DE/DX = 0.0 ! ! D67 D(17,9,13,14) 57.3754 -DE/DX = 0.0 ! ! D68 D(1,10,11,12) -112.2608 -DE/DX = 0.0 ! ! D69 D(1,10,11,15) 67.4104 -DE/DX = 0.0 ! ! D70 D(9,10,11,12) 0.1839 -DE/DX = 0.0 ! ! D71 D(9,10,11,15) 179.8551 -DE/DX = 0.0 ! ! D72 D(16,10,11,12) 122.9534 -DE/DX = 0.0 ! ! D73 D(16,10,11,15) -57.3754 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) -0.3175 -DE/DX = 0.0 ! ! D75 D(15,11,12,13) 179.9813 -DE/DX = 0.0 ! ! D76 D(11,12,13,9) 0.3175 -DE/DX = 0.0 ! ! D77 D(11,12,13,14) -179.9813 -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 0.189223D+01 0.480956D+01 0.160430D+02 x 0.268692D+00 0.682947D+00 0.227807D+01 y 0.167301D+01 0.425236D+01 0.141843D+02 z -0.842244D+00 -0.214077D+01 -0.714084D+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 0.857459D+02 0.127062D+02 0.141376D+02 aniso 0.236137D+02 0.349918D+01 0.389337D+01 xx 0.983265D+02 0.145705D+02 0.162119D+02 yx 0.105964D+01 0.157023D+00 0.174711D+00 yy 0.810057D+02 0.120038D+02 0.133560D+02 zx 0.725290D+01 0.107477D+01 0.119584D+01 zy -0.332156D+01 -0.492205D+00 -0.547652D+00 zz 0.779054D+02 0.115444D+02 0.128449D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01643668 -0.05184006 0.06477404 6 0.39317679 -2.57886698 -1.24908927 6 2.88289620 -3.05004694 -1.24908927 6 4.18759142 -0.84745333 0.06477404 6 2.14477260 -0.13685856 2.03926847 1 1.86534686 -1.61334679 3.45870519 1 2.48836012 1.67866122 2.97872019 1 6.10894790 -1.17670979 0.73383131 6 3.94269884 1.52610385 -1.73080988 6 1.07884901 2.06808807 -1.73080988 6 0.30153310 1.84698704 -4.48041680 8 2.40589943 1.24293814 -5.94261215 6 4.58546669 1.03625164 -4.48041680 8 6.58521320 0.53036097 -5.41095312 8 -1.74478097 2.10681425 -5.41095312 1 0.56657295 3.94434195 -1.03011074 1 5.10515618 3.08541405 -1.03011074 1 3.85958925 -4.59494758 -2.17692841 1 -1.08050026 -3.66003452 -2.17692841 1 -1.92523732 0.34376158 0.73383131 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.189223D+01 0.480956D+01 0.160430D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.189223D+01 0.480956D+01 0.160430D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.857459D+02 0.127062D+02 0.141376D+02 aniso 0.236137D+02 0.349918D+01 0.389337D+01 xx 0.997155D+02 0.147763D+02 0.164409D+02 yx -0.488692D+01 -0.724167D+00 -0.805745D+00 yy 0.748178D+02 0.110869D+02 0.123358D+02 zx -0.505934D-01 -0.749717D-02 -0.834172D-02 zy -0.267336D+00 -0.396151D-01 -0.440777D-01 zz 0.827043D+02 0.122555D+02 0.136361D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C9H8O3\BESSELMAN\25-Nov-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C9H8O3 endo\\0,1\C,-0.0060925675,0.0436547194,0.0077624214\C,-0.00 72614277,0.0239817236,1.5303311594\C,1.270196619,0.0239817235,1.937864 9351\C,2.1509655757,0.0436547193,0.6959056068\C,1.2660716942,0.8887570 766,-0.2551361229\H,1.1590491942,1.9243905739,0.0803373079\H,1.5994115 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1,-0.00003499,0.00001696,0.00000388,0.00003285,-0.00003285,0.00000388, 0.00001696,-0.00001998,0.00004397,-0.00000533\\\@ The archive entry for this job was punched. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 25 minutes 12.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 6.7 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 25 07:31:25 2021.