Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/664019/Gau-26482.inp" -scrdir="/scratch/webmo-13362/664019/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26483. 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 exo ---------- 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 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 C 4 B7 5 A6 1 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 C 9 B10 1 A9 2 D8 0 O 11 B11 9 A10 1 D9 0 C 8 B12 4 A11 5 D10 0 O 13 B13 8 A12 4 D11 0 O 11 B14 9 A13 1 D12 0 H 8 B15 4 A14 5 D13 0 H 4 B16 5 A15 1 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 1.51271 B2 1.33968 B3 1.51271 B4 1.54534 B5 1.11535 B6 1.1172 B7 1.54219 B8 1.54219 B9 1.11653 B10 1.51219 B11 1.36362 B12 1.51219 B13 1.21157 B14 1.21157 B15 1.11653 B16 1.11546 B17 1.10199 B18 1.10199 B19 1.11546 A1 107.56949 A2 107.56949 A3 98.42987 A4 113.85529 A5 113.206 A6 101.65826 A7 106.17435 A8 112.57134 A9 114.64502 A10 108.53415 A11 114.64502 A12 126.19612 A13 126.19612 A14 112.57134 A15 115.44804 A16 127.18353 A17 127.18353 A18 115.42682 D1 0. D2 -34.92605 D3 170.96456 D4 -64.28895 D5 55.67525 D6 69.88806 D7 55.93056 D8 -179.1216 D9 122.83048 D10 76.66499 D11 55.74544 D12 -55.74544 D13 -158.38716 D14 -176.3236 D15 -177.80258 D16 177.80258 D17 -158.3913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5127 estimate D2E/DX2 ! ! R2 R(1,5) 1.5453 estimate D2E/DX2 ! ! R3 R(1,9) 1.5422 estimate D2E/DX2 ! ! R4 R(1,20) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.3397 estimate D2E/DX2 ! ! R6 R(2,19) 1.102 estimate D2E/DX2 ! ! R7 R(3,4) 1.5127 estimate D2E/DX2 ! ! R8 R(3,18) 1.102 estimate D2E/DX2 ! ! R9 R(4,5) 1.5453 estimate D2E/DX2 ! ! R10 R(4,8) 1.5422 estimate D2E/DX2 ! ! R11 R(4,17) 1.1155 estimate D2E/DX2 ! ! R12 R(5,6) 1.1154 estimate D2E/DX2 ! ! R13 R(5,7) 1.1172 estimate D2E/DX2 ! ! R14 R(8,9) 1.5412 estimate D2E/DX2 ! ! R15 R(8,13) 1.5122 estimate D2E/DX2 ! ! R16 R(8,16) 1.1165 estimate D2E/DX2 ! ! R17 R(9,10) 1.1165 estimate D2E/DX2 ! ! R18 R(9,11) 1.5122 estimate D2E/DX2 ! ! R19 R(11,12) 1.3636 estimate D2E/DX2 ! ! R20 R(11,15) 1.2116 estimate D2E/DX2 ! ! R21 R(12,13) 1.3636 estimate D2E/DX2 ! ! R22 R(13,14) 1.2116 estimate D2E/DX2 ! ! A1 A(2,1,5) 98.4299 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.1744 estimate D2E/DX2 ! ! A3 A(2,1,20) 115.4268 estimate D2E/DX2 ! ! A4 A(5,1,9) 101.6583 estimate D2E/DX2 ! ! A5 A(5,1,20) 115.448 estimate D2E/DX2 ! ! A6 A(9,1,20) 117.2351 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.5695 estimate D2E/DX2 ! ! A8 A(1,2,19) 125.2078 estimate D2E/DX2 ! ! A9 A(3,2,19) 127.1835 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.5695 estimate D2E/DX2 ! ! A11 A(2,3,18) 127.1835 estimate D2E/DX2 ! ! A12 A(4,3,18) 125.2078 estimate D2E/DX2 ! ! A13 A(3,4,5) 98.4299 estimate D2E/DX2 ! ! A14 A(3,4,8) 106.1744 estimate D2E/DX2 ! ! A15 A(3,4,17) 115.4268 estimate D2E/DX2 ! ! A16 A(5,4,8) 101.6583 estimate D2E/DX2 ! ! A17 A(5,4,17) 115.448 estimate D2E/DX2 ! ! A18 A(8,4,17) 117.2351 estimate D2E/DX2 ! ! A19 A(1,5,4) 93.5965 estimate D2E/DX2 ! ! A20 A(1,5,6) 113.8553 estimate D2E/DX2 ! ! A21 A(1,5,7) 113.206 estimate D2E/DX2 ! ! A22 A(4,5,6) 113.8553 estimate D2E/DX2 ! ! A23 A(4,5,7) 113.206 estimate D2E/DX2 ! ! A24 A(6,5,7) 108.6462 estimate D2E/DX2 ! ! A25 A(4,8,9) 103.3414 estimate D2E/DX2 ! ! A26 A(4,8,13) 114.645 estimate D2E/DX2 ! ! A27 A(4,8,16) 112.5713 estimate D2E/DX2 ! ! A28 A(9,8,13) 103.7548 estimate D2E/DX2 ! ! A29 A(9,8,16) 113.5147 estimate D2E/DX2 ! ! A30 A(13,8,16) 108.7061 estimate D2E/DX2 ! ! A31 A(1,9,8) 103.3414 estimate D2E/DX2 ! ! A32 A(1,9,10) 112.5713 estimate D2E/DX2 ! ! A33 A(1,9,11) 114.645 estimate D2E/DX2 ! ! A34 A(8,9,10) 113.5147 estimate D2E/DX2 ! ! A35 A(8,9,11) 103.7548 estimate D2E/DX2 ! ! A36 A(10,9,11) 108.7061 estimate D2E/DX2 ! ! A37 A(9,11,12) 108.5342 estimate D2E/DX2 ! ! A38 A(9,11,15) 126.1961 estimate D2E/DX2 ! ! A39 A(12,11,15) 125.2531 estimate D2E/DX2 ! ! A40 A(11,12,13) 111.9487 estimate D2E/DX2 ! ! A41 A(8,13,12) 108.5342 estimate D2E/DX2 ! ! A42 A(8,13,14) 126.1961 estimate D2E/DX2 ! ! A43 A(12,13,14) 125.2531 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -34.9261 estimate D2E/DX2 ! ! D2 D(5,1,2,19) 147.2166 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 69.8881 estimate D2E/DX2 ! ! D4 D(9,1,2,19) -107.9693 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -158.3913 estimate D2E/DX2 ! ! D6 D(20,1,2,19) 23.7513 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 52.8736 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 170.9646 estimate D2E/DX2 ! ! D9 D(2,1,5,7) -64.2889 estimate D2E/DX2 ! ! D10 D(9,1,5,4) -55.6752 estimate D2E/DX2 ! ! D11 D(9,1,5,6) 62.4157 estimate D2E/DX2 ! ! D12 D(9,1,5,7) -172.8378 estimate D2E/DX2 ! ! D13 D(20,1,5,4) 176.3236 estimate D2E/DX2 ! ! D14 D(20,1,5,6) -65.5855 estimate D2E/DX2 ! ! D15 D(20,1,5,7) 59.161 estimate D2E/DX2 ! ! D16 D(2,1,9,8) -66.9332 estimate D2E/DX2 ! ! D17 D(2,1,9,10) 55.9306 estimate D2E/DX2 ! ! D18 D(2,1,9,11) -179.1216 estimate D2E/DX2 ! ! D19 D(5,1,9,8) 35.5234 estimate D2E/DX2 ! ! D20 D(5,1,9,10) 158.3872 estimate D2E/DX2 ! ! D21 D(5,1,9,11) -76.665 estimate D2E/DX2 ! ! D22 D(20,1,9,8) 162.3682 estimate D2E/DX2 ! ! D23 D(20,1,9,10) -74.7681 estimate D2E/DX2 ! ! D24 D(20,1,9,11) 50.1797 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,18) -177.8026 estimate D2E/DX2 ! ! D27 D(19,2,3,4) 177.8026 estimate D2E/DX2 ! ! D28 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 34.9261 estimate D2E/DX2 ! ! D30 D(2,3,4,8) -69.8881 estimate D2E/DX2 ! ! D31 D(2,3,4,17) 158.3913 estimate D2E/DX2 ! ! D32 D(18,3,4,5) -147.2166 estimate D2E/DX2 ! ! D33 D(18,3,4,8) 107.9693 estimate D2E/DX2 ! ! D34 D(18,3,4,17) -23.7513 estimate D2E/DX2 ! ! D35 D(3,4,5,1) -52.8736 estimate D2E/DX2 ! ! D36 D(3,4,5,6) -170.9646 estimate D2E/DX2 ! ! D37 D(3,4,5,7) 64.2889 estimate D2E/DX2 ! ! D38 D(8,4,5,1) 55.6752 estimate D2E/DX2 ! ! D39 D(8,4,5,6) -62.4157 estimate D2E/DX2 ! ! D40 D(8,4,5,7) 172.8378 estimate D2E/DX2 ! ! D41 D(17,4,5,1) -176.3236 estimate D2E/DX2 ! ! D42 D(17,4,5,6) 65.5855 estimate D2E/DX2 ! ! D43 D(17,4,5,7) -59.161 estimate D2E/DX2 ! ! D44 D(3,4,8,9) 66.9332 estimate D2E/DX2 ! ! D45 D(3,4,8,13) 179.1216 estimate D2E/DX2 ! ! D46 D(3,4,8,16) -55.9306 estimate D2E/DX2 ! ! D47 D(5,4,8,9) -35.5234 estimate D2E/DX2 ! ! D48 D(5,4,8,13) 76.665 estimate D2E/DX2 ! ! D49 D(5,4,8,16) -158.3872 estimate D2E/DX2 ! ! D50 D(17,4,8,9) -162.3682 estimate D2E/DX2 ! ! D51 D(17,4,8,13) -50.1797 estimate D2E/DX2 ! ! D52 D(17,4,8,16) 74.7681 estimate D2E/DX2 ! ! D53 D(4,8,9,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,8,9,10) -122.2351 estimate D2E/DX2 ! ! D55 D(4,8,9,11) 119.9514 estimate D2E/DX2 ! ! D56 D(13,8,9,1) -119.9514 estimate D2E/DX2 ! ! D57 D(13,8,9,10) 117.8135 estimate D2E/DX2 ! ! D58 D(13,8,9,11) 0.0 estimate D2E/DX2 ! ! D59 D(16,8,9,1) 122.2351 estimate D2E/DX2 ! ! D60 D(16,8,9,10) 0.0 estimate D2E/DX2 ! ! D61 D(16,8,9,11) -117.8135 estimate D2E/DX2 ! ! D62 D(4,8,13,12) -122.8305 estimate D2E/DX2 ! ! D63 D(4,8,13,14) 55.7454 estimate D2E/DX2 ! ! D64 D(9,8,13,12) -10.8878 estimate D2E/DX2 ! ! D65 D(9,8,13,14) 167.6881 estimate D2E/DX2 ! ! D66 D(16,8,13,12) 110.2138 estimate D2E/DX2 ! ! D67 D(16,8,13,14) -71.2103 estimate D2E/DX2 ! ! D68 D(1,9,11,12) 122.8305 estimate D2E/DX2 ! ! D69 D(1,9,11,15) -55.7454 estimate D2E/DX2 ! ! D70 D(8,9,11,12) 10.8878 estimate D2E/DX2 ! ! D71 D(8,9,11,15) -167.6881 estimate D2E/DX2 ! ! D72 D(10,9,11,12) -110.2138 estimate D2E/DX2 ! ! D73 D(10,9,11,15) 71.2103 estimate D2E/DX2 ! ! D74 D(9,11,12,13) -19.1401 estimate D2E/DX2 ! ! D75 D(15,11,12,13) 159.4526 estimate D2E/DX2 ! ! D76 D(11,12,13,8) 19.1401 estimate D2E/DX2 ! ! D77 D(11,12,13,14) -159.4526 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 1.512710 3 6 0 1.277187 0.000000 1.917109 4 6 0 2.147845 0.000000 0.680078 5 6 0 1.253321 0.875176 -0.226545 6 1 0 1.589793 0.914742 -1.289201 7 1 0 1.134230 1.920402 0.149573 8 6 0 1.978618 -1.390830 0.035640 9 6 0 0.509300 -1.390830 -0.429594 10 1 0 -0.095815 -2.222076 0.005732 11 6 0 0.605695 -1.592794 -1.925129 12 8 0 1.889136 -1.934084 -2.234596 13 6 0 2.760563 -1.592794 -1.242828 14 8 0 3.955855 -1.450618 -1.380507 15 8 0 -0.292522 -1.450618 -2.725682 16 1 0 2.222899 -2.222076 0.739912 17 1 0 3.189424 0.370996 0.827505 18 1 0 1.647299 -0.033663 2.954539 19 1 0 -0.899768 -0.033663 2.148054 20 1 0 -0.936614 0.370996 -0.478933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512710 0.000000 3 C 2.303587 1.339681 0.000000 4 C 2.252941 2.303587 1.512710 0.000000 5 C 1.545338 2.315546 2.315546 1.545338 0.000000 6 H 2.241926 3.348865 3.348865 2.241926 1.115355 7 H 2.235351 2.613917 2.613917 2.235351 1.117203 8 C 2.418803 2.833915 2.442609 1.542189 2.393655 9 C 1.542189 2.442609 2.833915 2.418803 2.393655 10 H 2.224148 2.686594 3.236683 3.228989 3.386310 11 C 2.570989 3.837004 4.213157 3.420866 3.065206 12 O 3.507554 4.620803 4.620803 3.507554 3.511193 13 C 3.420866 4.213157 3.837004 2.570989 3.065206 14 O 4.433834 5.111144 4.489302 3.101484 3.747618 15 O 3.101484 4.489302 5.111144 4.433834 3.747618 16 H 3.228989 3.236683 2.686594 2.224148 3.386310 17 H 3.315845 3.283225 2.231933 1.115464 2.261352 18 H 3.382903 2.189429 1.101988 2.329131 3.331742 19 H 2.329131 1.101988 2.189429 3.382903 3.331742 20 H 1.115464 2.231933 3.283225 3.315845 2.261352 6 7 8 9 10 6 H 0.000000 7 H 1.813549 0.000000 8 C 2.687387 3.419098 0.000000 9 C 2.687387 3.419098 1.541213 0.000000 10 H 3.789162 4.323636 2.234980 1.116531 0.000000 11 C 2.767777 4.114157 2.402150 1.512186 2.148566 12 O 3.016486 4.594694 2.336045 2.336045 3.006998 13 C 2.767777 4.114157 1.512186 2.402150 3.180219 14 O 3.346867 4.654728 2.432800 3.575829 4.351188 15 O 3.346867 4.654728 3.575829 2.432800 2.845077 16 H 3.789162 4.323636 1.116531 2.234980 2.432170 17 H 2.708306 2.661592 2.279722 3.444908 4.265223 18 H 4.348805 3.456797 3.235992 3.819594 4.064857 19 H 4.348805 3.456797 3.819594 3.235992 3.166234 20 H 2.708306 2.661592 3.444908 2.279722 2.768730 11 12 13 14 15 11 C 0.000000 12 O 1.363624 0.000000 13 C 2.260308 1.363624 0.000000 14 O 3.397117 2.287911 1.211566 0.000000 15 O 1.211566 2.287911 3.397117 4.456255 0.000000 16 H 3.180219 3.006998 2.148566 2.845077 4.351188 17 H 4.255481 4.047297 2.885597 2.963277 5.297864 18 H 5.227523 5.531475 4.613906 5.111733 6.167299 19 H 4.613906 5.531475 5.227523 6.167299 5.111733 20 H 2.885597 4.047297 4.255481 5.297864 2.963277 16 17 18 19 20 16 H 0.000000 17 H 2.768730 0.000000 18 H 3.166234 2.658227 0.000000 19 H 4.064857 4.316143 2.671698 0.000000 20 H 4.265223 4.327929 4.316143 2.658227 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 -0.295662 1.170779 1.126470 2 6 0 0.388821 2.440135 0.669840 3 6 0 0.388821 2.440135 -0.669840 4 6 0 -0.295662 1.170779 -1.126470 5 6 0 -1.348055 1.063062 -0.000000 6 1 0 -1.911926 0.100739 -0.000000 7 1 0 -2.080797 1.906408 -0.000000 8 6 0 0.661173 0.014849 -0.770607 9 6 0 0.661173 0.014849 0.770607 10 1 0 1.676500 0.146385 1.216085 11 6 0 0.148416 -1.361564 1.130154 12 8 0 0.124903 -2.124236 -0.000000 13 6 0 0.148416 -1.361564 -1.130154 14 8 0 -0.210275 -1.727197 -2.228128 15 8 0 -0.210275 -1.727197 2.228128 16 1 0 1.676500 0.146385 -1.216085 17 1 0 -0.704728 1.193832 -2.163964 18 1 0 0.834849 3.196355 -1.335849 19 1 0 0.834849 3.196355 1.335849 20 1 0 -0.704728 1.193832 2.163964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5927671 1.0436301 0.7336283 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 716.9073089261 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= 9.09D-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) = -573.414584426 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0091 ********************************************************************** 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 -- -19.23322 -19.16477 -19.16477 -10.34263 -10.34261 Alpha occ. eigenvalues -- -10.22882 -10.22861 -10.22041 -10.22040 -10.20814 Alpha occ. eigenvalues -- -10.20351 -10.20266 -1.15867 -1.06930 -1.03978 Alpha occ. eigenvalues -- -0.91915 -0.80099 -0.75782 -0.72195 -0.69985 Alpha occ. eigenvalues -- -0.62897 -0.61141 -0.55627 -0.54199 -0.53702 Alpha occ. eigenvalues -- -0.51816 -0.48625 -0.47943 -0.47234 -0.43860 Alpha occ. eigenvalues -- -0.42627 -0.42157 -0.41037 -0.38053 -0.37750 Alpha occ. eigenvalues -- -0.37622 -0.36033 -0.35384 -0.34432 -0.33571 Alpha occ. eigenvalues -- -0.30205 -0.28163 -0.25992 Alpha virt. eigenvalues -- -0.03461 -0.01598 -0.00395 0.07877 0.09150 Alpha virt. eigenvalues -- 0.12304 0.13324 0.13938 0.14751 0.14983 Alpha virt. eigenvalues -- 0.15059 0.15529 0.16889 0.18696 0.19551 Alpha virt. eigenvalues -- 0.20622 0.22810 0.25269 0.25708 0.28819 Alpha virt. eigenvalues -- 0.32607 0.35421 0.35601 0.36509 0.40926 Alpha virt. eigenvalues -- 0.46983 0.48702 0.51346 0.54115 0.55888 Alpha virt. eigenvalues -- 0.56565 0.56739 0.57775 0.59581 0.59659 Alpha virt. eigenvalues -- 0.60655 0.60997 0.63163 0.63343 0.65625 Alpha virt. eigenvalues -- 0.66106 0.66942 0.69419 0.72154 0.73140 Alpha virt. eigenvalues -- 0.76169 0.79488 0.79901 0.80269 0.80616 Alpha virt. eigenvalues -- 0.82006 0.82036 0.83940 0.84476 0.86990 Alpha virt. eigenvalues -- 0.89875 0.90328 0.92490 0.94960 0.95848 Alpha virt. eigenvalues -- 0.98485 0.98880 1.00825 1.03563 1.05103 Alpha virt. eigenvalues -- 1.05747 1.08682 1.10653 1.13856 1.18512 Alpha virt. eigenvalues -- 1.18783 1.25603 1.32583 1.33590 1.37819 Alpha virt. eigenvalues -- 1.40307 1.40449 1.45553 1.46532 1.50264 Alpha virt. eigenvalues -- 1.54873 1.60263 1.60335 1.62454 1.65501 Alpha virt. eigenvalues -- 1.70151 1.72655 1.73220 1.74093 1.74923 Alpha virt. eigenvalues -- 1.76098 1.76820 1.79315 1.80476 1.81783 Alpha virt. eigenvalues -- 1.82371 1.83700 1.86981 1.89173 1.92826 Alpha virt. eigenvalues -- 1.95174 1.97868 1.98777 2.01400 2.03465 Alpha virt. eigenvalues -- 2.04867 2.06811 2.08007 2.13891 2.14947 Alpha virt. eigenvalues -- 2.15431 2.19977 2.20650 2.27957 2.29860 Alpha virt. eigenvalues -- 2.31958 2.39461 2.40764 2.41132 2.43493 Alpha virt. eigenvalues -- 2.43679 2.50234 2.53253 2.54450 2.58468 Alpha virt. eigenvalues -- 2.60677 2.64590 2.64622 2.69986 2.70154 Alpha virt. eigenvalues -- 2.74724 2.75709 2.76817 2.85072 2.86293 Alpha virt. eigenvalues -- 2.87502 2.91905 2.96230 2.96743 3.12705 Alpha virt. eigenvalues -- 3.21684 4.02311 4.07434 4.22008 4.24772 Alpha virt. eigenvalues -- 4.29607 4.31792 4.44871 4.49054 4.52048 Alpha virt. eigenvalues -- 4.61386 4.74415 4.85043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012523 0.374737 -0.066632 -0.041900 0.353270 -0.037912 2 C 0.374737 4.969079 0.665792 -0.066632 -0.074905 0.006730 3 C -0.066632 0.665792 4.969079 0.374737 -0.074905 0.006730 4 C -0.041900 -0.066632 0.374737 5.012523 0.353270 -0.037912 5 C 0.353270 -0.074905 -0.074905 0.353270 5.202964 0.358540 6 H -0.037912 0.006730 0.006730 -0.037912 0.358540 0.586546 7 H -0.029593 -0.000128 -0.000128 -0.029593 0.371103 -0.027248 8 C -0.067808 -0.027007 -0.037005 0.345242 -0.072052 -0.004159 9 C 0.345242 -0.037005 -0.027007 -0.067808 -0.072052 -0.004159 10 H -0.024662 -0.005079 -0.000334 0.003215 0.005911 -0.000012 11 C -0.024434 0.003838 0.000945 -0.000211 -0.002376 0.005099 12 O 0.001316 -0.000155 -0.000155 0.001316 0.000912 -0.000941 13 C -0.000211 0.000945 0.003838 -0.024434 -0.002376 0.005099 14 O 0.000101 -0.000020 0.000135 0.002437 -0.000872 0.000222 15 O 0.002437 0.000135 -0.000020 0.000101 -0.000872 0.000222 16 H 0.003215 -0.000334 -0.005079 -0.024662 0.005911 -0.000012 17 H 0.005476 0.006115 -0.033068 0.371500 -0.032689 -0.001260 18 H 0.006006 -0.042645 0.365393 -0.043584 0.005076 -0.000111 19 H -0.043584 0.365393 -0.042645 0.006006 0.005076 -0.000111 20 H 0.371500 -0.033068 0.006115 0.005476 -0.032689 -0.001260 7 8 9 10 11 12 1 C -0.029593 -0.067808 0.345242 -0.024662 -0.024434 0.001316 2 C -0.000128 -0.027007 -0.037005 -0.005079 0.003838 -0.000155 3 C -0.000128 -0.037005 -0.027007 -0.000334 0.000945 -0.000155 4 C -0.029593 0.345242 -0.067808 0.003215 -0.000211 0.001316 5 C 0.371103 -0.072052 -0.072052 0.005911 -0.002376 0.000912 6 H -0.027248 -0.004159 -0.004159 -0.000012 0.005099 -0.000941 7 H 0.546161 0.005944 0.005944 -0.000125 -0.000079 0.000013 8 C 0.005944 5.439016 0.273393 -0.025269 -0.046564 -0.099984 9 C 0.005944 0.273393 5.439016 0.353431 0.294527 -0.099984 10 H -0.000125 -0.025269 0.353431 0.534191 -0.026155 0.001191 11 C -0.000079 -0.046564 0.294527 -0.026155 4.376368 0.218026 12 O 0.000013 -0.099984 -0.099984 0.001191 0.218026 8.296765 13 C -0.000079 0.294527 -0.046564 0.003095 -0.017471 0.218026 14 O -0.000005 -0.082919 0.003356 -0.000052 0.000005 -0.057351 15 O -0.000005 0.003356 -0.082919 -0.000845 0.592964 -0.057351 16 H -0.000125 0.353431 -0.025269 -0.005395 0.003095 0.001191 17 H -0.001576 -0.038515 0.005576 -0.000093 0.000001 0.000116 18 H 0.000068 0.001162 -0.000154 -0.000026 0.000012 0.000000 19 H 0.000068 -0.000154 0.001162 0.001273 -0.000107 0.000000 20 H -0.001576 0.005576 -0.038515 0.000122 -0.001727 0.000116 13 14 15 16 17 18 1 C -0.000211 0.000101 0.002437 0.003215 0.005476 0.006006 2 C 0.000945 -0.000020 0.000135 -0.000334 0.006115 -0.042645 3 C 0.003838 0.000135 -0.000020 -0.005079 -0.033068 0.365393 4 C -0.024434 0.002437 0.000101 -0.024662 0.371500 -0.043584 5 C -0.002376 -0.000872 -0.000872 0.005911 -0.032689 0.005076 6 H 0.005099 0.000222 0.000222 -0.000012 -0.001260 -0.000111 7 H -0.000079 -0.000005 -0.000005 -0.000125 -0.001576 0.000068 8 C 0.294527 -0.082919 0.003356 0.353431 -0.038515 0.001162 9 C -0.046564 0.003356 -0.082919 -0.025269 0.005576 -0.000154 10 H 0.003095 -0.000052 -0.000845 -0.005395 -0.000093 -0.000026 11 C -0.017471 0.000005 0.592964 0.003095 0.000001 0.000012 12 O 0.218026 -0.057351 -0.057351 0.001191 0.000116 0.000000 13 C 4.376368 0.592964 0.000005 -0.026155 -0.001727 -0.000107 14 O 0.592964 7.974166 -0.000013 -0.000845 0.003727 0.000002 15 O 0.000005 -0.000013 7.974166 -0.000052 0.000001 -0.000000 16 H -0.026155 -0.000845 -0.000052 0.534191 0.000122 0.001273 17 H -0.001727 0.003727 0.000001 0.000122 0.563758 -0.002456 18 H -0.000107 0.000002 -0.000000 0.001273 -0.002456 0.572900 19 H 0.000012 -0.000000 0.000002 -0.000026 -0.000112 -0.003942 20 H 0.000001 0.000001 0.003727 -0.000093 -0.000135 -0.000112 19 20 1 C -0.043584 0.371500 2 C 0.365393 -0.033068 3 C -0.042645 0.006115 4 C 0.006006 0.005476 5 C 0.005076 -0.032689 6 H -0.000111 -0.001260 7 H 0.000068 -0.001576 8 C -0.000154 0.005576 9 C 0.001162 -0.038515 10 H 0.001273 0.000122 11 C -0.000107 -0.001727 12 O 0.000000 0.000116 13 C 0.000012 0.000001 14 O -0.000000 0.000001 15 O 0.000002 0.003727 16 H -0.000026 -0.000093 17 H -0.000112 -0.000135 18 H -0.003942 -0.000112 19 H 0.572900 -0.002456 20 H -0.002456 0.563758 Mulliken charges: 1 1 C -0.139089 2 C -0.105785 3 C -0.105785 4 C -0.139089 5 C -0.296245 6 H 0.145911 7 H 0.160960 8 C -0.220211 9 C -0.220211 10 H 0.185617 11 C 0.624246 12 O -0.423067 13 C 0.624246 14 O -0.435038 15 O -0.435038 16 H 0.185617 17 H 0.155238 18 H 0.141243 19 H 0.141243 20 H 0.155238 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016149 2 C 0.035458 3 C 0.035458 4 C 0.016149 5 C 0.010626 8 C -0.034594 9 C -0.034594 11 C 0.624246 12 O -0.423067 13 C 0.624246 14 O -0.435038 15 O -0.435038 Electronic spatial extent (au): = 1595.4802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5765 Y= 4.1642 Z= -0.0000 Tot= 4.4526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9794 YY= -73.3506 ZZ= -76.6851 XY= -1.7172 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3590 YY= -2.0122 ZZ= -5.3467 XY= -1.7172 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3278 YYY= 4.8448 ZZZ= 0.0000 XYY= 7.5370 XXY= -7.8556 XXZ= -0.0000 XZZ= 5.8680 YZZ= 22.6948 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.8459 YYYY= -1128.0232 ZZZZ= -735.7308 XXXY= -3.9600 XXXZ= -0.0000 YYYX= 11.5441 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -217.2150 XXZZ= -143.6228 YYZZ= -321.6415 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.3938 N-N= 7.169073089261D+02 E-N=-2.770149658764D+03 KE= 5.682594689463D+02 Symmetry A' KE= 3.398383061589D+02 Symmetry A" KE= 2.284211627874D+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 -0.019805367 0.021756435 -0.004764545 2 6 -0.009793126 -0.000528682 0.016982773 3 6 -0.001766224 -0.000528682 0.019524353 4 6 0.018938294 0.021756435 0.007502965 5 6 0.004851364 0.010856144 -0.015321741 6 1 -0.002801932 0.000151988 0.008849154 7 1 0.001495504 -0.015157607 -0.004723150 8 6 0.002763311 -0.016363533 0.010082260 9 6 -0.008062684 -0.016363533 0.006654396 10 1 0.005557580 0.010711237 -0.006384059 11 6 -0.038150800 0.008351014 0.003521880 12 8 0.012216021 -0.003382403 -0.038581045 13 6 0.029171074 0.008351014 0.024838188 14 8 -0.022662899 -0.008445329 -0.008461216 15 8 0.023402726 -0.008445329 0.006124668 16 1 -0.000870337 0.010711237 -0.008419348 17 1 -0.011678410 -0.010557170 -0.003657698 18 1 -0.003219878 -0.001158033 -0.010645864 19 1 0.008760434 -0.001158033 -0.006852506 20 1 0.011655348 -0.010557170 0.003730533 ------------------------------------------------------------------- Cartesian Forces: Max 0.038581045 RMS 0.013662149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022388014 RMS 0.005734073 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 --- 0.00475 0.00948 0.00995 0.01183 0.01585 Eigenvalues --- 0.01641 0.01675 0.01887 0.02852 0.02896 Eigenvalues --- 0.03819 0.04031 0.04547 0.04669 0.05040 Eigenvalues --- 0.05355 0.05385 0.05537 0.05774 0.06837 Eigenvalues --- 0.06838 0.07683 0.07913 0.09622 0.11358 Eigenvalues --- 0.11463 0.15966 0.15985 0.17152 0.20770 Eigenvalues --- 0.22428 0.23009 0.24578 0.24988 0.24990 Eigenvalues --- 0.25357 0.27739 0.28261 0.29535 0.30695 Eigenvalues --- 0.30977 0.31849 0.31918 0.31918 0.32028 Eigenvalues --- 0.32028 0.32040 0.33463 0.33463 0.46736 Eigenvalues --- 0.50187 0.50908 0.99220 0.99220 RFO step: Lambda=-1.53693669D-02 EMin= 4.74922773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02570804 RMS(Int)= 0.00087922 Iteration 2 RMS(Cart)= 0.00089951 RMS(Int)= 0.00037516 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00037516 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85861 0.01071 0.00000 0.03194 0.03196 2.89057 R2 2.92027 0.00418 0.00000 0.01466 0.01479 2.93505 R3 2.91431 0.00870 0.00000 0.02973 0.02968 2.94399 R4 2.10792 -0.01490 0.00000 -0.04439 -0.04439 2.06353 R5 2.53163 0.00193 0.00000 0.00163 0.00167 2.53330 R6 2.08246 -0.01107 0.00000 -0.03162 -0.03162 2.05083 R7 2.85861 0.01071 0.00000 0.03194 0.03196 2.89057 R8 2.08246 -0.01107 0.00000 -0.03162 -0.03162 2.05083 R9 2.92027 0.00418 0.00000 0.01466 0.01479 2.93505 R10 2.91431 0.00870 0.00000 0.02973 0.02968 2.94399 R11 2.10792 -0.01490 0.00000 -0.04439 -0.04439 2.06353 R12 2.10772 -0.00927 0.00000 -0.02761 -0.02761 2.08010 R13 2.11121 -0.01593 0.00000 -0.04772 -0.04772 2.06349 R14 2.91247 0.00635 0.00000 0.01854 0.01816 2.93063 R15 2.85762 0.00758 0.00000 0.02206 0.02202 2.87964 R16 2.10994 -0.01348 0.00000 -0.04028 -0.04028 2.06966 R17 2.10994 -0.01348 0.00000 -0.04028 -0.04028 2.06966 R18 2.85762 0.00758 0.00000 0.02206 0.02202 2.87964 R19 2.57688 0.01629 0.00000 0.03271 0.03285 2.60972 R20 2.28953 -0.02239 0.00000 -0.02222 -0.02222 2.26731 R21 2.57688 0.01629 0.00000 0.03271 0.03285 2.60972 R22 2.28953 -0.02239 0.00000 -0.02222 -0.02222 2.26731 A1 1.71793 0.00135 0.00000 0.02460 0.02428 1.74221 A2 1.85309 0.00041 0.00000 -0.00087 -0.00056 1.85253 A3 2.01458 0.00108 0.00000 0.01905 0.01804 2.03262 A4 1.77427 -0.00204 0.00000 -0.02637 -0.02674 1.74753 A5 2.01495 0.00223 0.00000 0.02647 0.02535 2.04030 A6 2.04614 -0.00272 0.00000 -0.03829 -0.03777 2.00837 A7 1.87744 0.00002 0.00000 0.00100 0.00091 1.87835 A8 2.18529 -0.00060 0.00000 -0.00421 -0.00432 2.18097 A9 2.21977 0.00056 0.00000 0.00227 0.00215 2.22192 A10 1.87744 0.00002 0.00000 0.00100 0.00091 1.87835 A11 2.21977 0.00056 0.00000 0.00227 0.00215 2.22192 A12 2.18529 -0.00060 0.00000 -0.00421 -0.00432 2.18097 A13 1.71793 0.00135 0.00000 0.02460 0.02428 1.74221 A14 1.85309 0.00041 0.00000 -0.00087 -0.00056 1.85253 A15 2.01458 0.00108 0.00000 0.01905 0.01804 2.03262 A16 1.77427 -0.00204 0.00000 -0.02637 -0.02674 1.74753 A17 2.01495 0.00223 0.00000 0.02647 0.02535 2.04030 A18 2.04614 -0.00272 0.00000 -0.03829 -0.03777 2.00837 A19 1.63357 0.00121 0.00000 0.00249 0.00220 1.63576 A20 1.98715 0.00072 0.00000 0.00849 0.00841 1.99556 A21 1.97582 -0.00148 0.00000 -0.01007 -0.00991 1.96590 A22 1.98715 0.00072 0.00000 0.00849 0.00841 1.99556 A23 1.97582 -0.00148 0.00000 -0.01007 -0.00991 1.96590 A24 1.89623 0.00032 0.00000 0.00056 0.00057 1.89680 A25 1.80365 -0.00033 0.00000 -0.00104 -0.00103 1.80262 A26 2.00093 0.00024 0.00000 0.00253 0.00291 2.00384 A27 1.96474 -0.00023 0.00000 -0.00195 -0.00192 1.96282 A28 1.81086 0.00042 0.00000 -0.00102 -0.00140 1.80946 A29 1.98121 0.00046 0.00000 0.00759 0.00752 1.98872 A30 1.89728 -0.00046 0.00000 -0.00523 -0.00524 1.89204 A31 1.80365 -0.00033 0.00000 -0.00104 -0.00103 1.80262 A32 1.96474 -0.00023 0.00000 -0.00195 -0.00192 1.96282 A33 2.00093 0.00024 0.00000 0.00253 0.00291 2.00384 A34 1.98121 0.00046 0.00000 0.00759 0.00752 1.98872 A35 1.81086 0.00042 0.00000 -0.00102 -0.00140 1.80946 A36 1.89728 -0.00046 0.00000 -0.00523 -0.00524 1.89204 A37 1.89428 0.00516 0.00000 0.02664 0.02587 1.92015 A38 2.20254 0.01123 0.00000 0.03876 0.03916 2.24169 A39 2.18608 -0.01639 0.00000 -0.06546 -0.06509 2.12099 A40 1.95387 -0.01021 0.00000 -0.02140 -0.02284 1.93103 A41 1.89428 0.00516 0.00000 0.02664 0.02587 1.92015 A42 2.20254 0.01123 0.00000 0.03876 0.03916 2.24169 A43 2.18608 -0.01639 0.00000 -0.06546 -0.06509 2.12099 D1 -0.60957 0.00181 0.00000 0.02112 0.02148 -0.58810 D2 2.56941 0.00251 0.00000 0.04683 0.04710 2.61652 D3 1.21978 0.00018 0.00000 0.00114 0.00103 1.22080 D4 -1.88442 0.00088 0.00000 0.02686 0.02665 -1.85777 D5 -2.76445 -0.00232 0.00000 -0.03675 -0.03678 -2.80123 D6 0.41454 -0.00161 0.00000 -0.01103 -0.01115 0.40339 D7 0.92282 -0.00258 0.00000 -0.03862 -0.03881 0.88401 D8 2.98389 -0.00090 0.00000 -0.02503 -0.02538 2.95851 D9 -1.12205 -0.00111 0.00000 -0.02564 -0.02597 -1.14802 D10 -0.97172 -0.00291 0.00000 -0.03833 -0.03821 -1.00993 D11 1.08936 -0.00123 0.00000 -0.02475 -0.02478 1.06458 D12 -3.01659 -0.00143 0.00000 -0.02535 -0.02537 -3.04196 D13 3.07743 0.00072 0.00000 0.01393 0.01452 3.09195 D14 -1.14468 0.00240 0.00000 0.02752 0.02795 -1.11673 D15 1.03255 0.00219 0.00000 0.02691 0.02737 1.05992 D16 -1.16820 0.00004 0.00000 0.00034 0.00037 -1.16784 D17 0.97617 0.00026 0.00000 0.00781 0.00778 0.98395 D18 -3.12626 -0.00037 0.00000 0.00104 0.00135 -3.12492 D19 0.62000 0.00090 0.00000 0.01756 0.01717 0.63717 D20 2.76438 0.00112 0.00000 0.02503 0.02458 2.78896 D21 -1.33806 0.00049 0.00000 0.01827 0.01815 -1.31991 D22 2.83386 0.00041 0.00000 0.00617 0.00636 2.84022 D23 -1.30495 0.00062 0.00000 0.01365 0.01377 -1.29118 D24 0.87580 -0.00001 0.00000 0.00688 0.00734 0.88314 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.10324 0.00075 0.00000 0.02655 0.02659 -3.07665 D27 3.10324 -0.00075 0.00000 -0.02655 -0.02659 3.07665 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.60957 -0.00181 0.00000 -0.02112 -0.02148 0.58810 D30 -1.21978 -0.00018 0.00000 -0.00114 -0.00103 -1.22080 D31 2.76445 0.00232 0.00000 0.03675 0.03678 2.80123 D32 -2.56941 -0.00251 0.00000 -0.04683 -0.04710 -2.61652 D33 1.88442 -0.00088 0.00000 -0.02686 -0.02665 1.85777 D34 -0.41454 0.00161 0.00000 0.01103 0.01115 -0.40339 D35 -0.92282 0.00258 0.00000 0.03862 0.03881 -0.88401 D36 -2.98389 0.00090 0.00000 0.02503 0.02538 -2.95851 D37 1.12205 0.00111 0.00000 0.02564 0.02597 1.14802 D38 0.97172 0.00291 0.00000 0.03833 0.03821 1.00993 D39 -1.08936 0.00123 0.00000 0.02475 0.02478 -1.06458 D40 3.01659 0.00143 0.00000 0.02535 0.02537 3.04196 D41 -3.07743 -0.00072 0.00000 -0.01393 -0.01452 -3.09195 D42 1.14468 -0.00240 0.00000 -0.02752 -0.02795 1.11673 D43 -1.03255 -0.00219 0.00000 -0.02691 -0.02737 -1.05992 D44 1.16820 -0.00004 0.00000 -0.00034 -0.00037 1.16784 D45 3.12626 0.00037 0.00000 -0.00104 -0.00135 3.12492 D46 -0.97617 -0.00026 0.00000 -0.00781 -0.00778 -0.98395 D47 -0.62000 -0.00090 0.00000 -0.01756 -0.01717 -0.63717 D48 1.33806 -0.00049 0.00000 -0.01827 -0.01815 1.31991 D49 -2.76438 -0.00112 0.00000 -0.02503 -0.02458 -2.78896 D50 -2.83386 -0.00041 0.00000 -0.00617 -0.00636 -2.84022 D51 -0.87580 0.00001 0.00000 -0.00688 -0.00734 -0.88314 D52 1.30495 -0.00062 0.00000 -0.01365 -0.01377 1.29118 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.13340 0.00024 0.00000 -0.00113 -0.00115 -2.13456 D55 2.09355 0.00031 0.00000 0.00195 0.00222 2.09577 D56 -2.09355 -0.00031 0.00000 -0.00195 -0.00222 -2.09577 D57 2.05623 -0.00006 0.00000 -0.00308 -0.00337 2.05286 D58 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.13340 -0.00024 0.00000 0.00113 0.00115 2.13456 D60 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05623 0.00006 0.00000 0.00308 0.00337 -2.05286 D62 -2.14380 0.00057 0.00000 0.04414 0.04491 -2.09888 D63 0.97294 0.00043 0.00000 0.04082 0.04119 1.01413 D64 -0.19003 0.00054 0.00000 0.04344 0.04416 -0.14586 D65 2.92671 0.00040 0.00000 0.04012 0.04044 2.96715 D66 1.92359 0.00107 0.00000 0.04916 0.04959 1.97318 D67 -1.24285 0.00094 0.00000 0.04583 0.04587 -1.19699 D68 2.14380 -0.00057 0.00000 -0.04414 -0.04491 2.09888 D69 -0.97294 -0.00043 0.00000 -0.04082 -0.04119 -1.01413 D70 0.19003 -0.00054 0.00000 -0.04344 -0.04416 0.14586 D71 -2.92671 -0.00040 0.00000 -0.04012 -0.04044 -2.96715 D72 -1.92359 -0.00107 0.00000 -0.04916 -0.04959 -1.97318 D73 1.24285 -0.00094 0.00000 -0.04583 -0.04587 1.19699 D74 -0.33406 0.00364 0.00000 0.08379 0.08323 -0.25083 D75 2.78297 0.00399 0.00000 0.08234 0.08154 2.86451 D76 0.33406 -0.00364 0.00000 -0.08379 -0.08323 0.25083 D77 -2.78297 -0.00399 0.00000 -0.08234 -0.08154 -2.86451 Item Value Threshold Converged? Maximum Force 0.022388 0.000450 NO RMS Force 0.005734 0.000300 NO Maximum Displacement 0.110949 0.001800 NO RMS Displacement 0.025863 0.001200 NO Predicted change in Energy=-8.647227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013108 0.020404 0.018636 2 6 0 -0.011716 0.014226 1.548244 3 6 0 1.266315 0.014226 1.952911 4 6 0 2.147837 0.020404 0.702862 5 6 0 1.258853 0.872135 -0.244014 6 1 0 1.591118 0.879534 -1.293386 7 1 0 1.151192 1.904200 0.096003 8 6 0 1.979904 -1.382925 0.047496 9 6 0 0.501425 -1.382925 -0.420639 10 1 0 -0.097593 -2.198330 -0.001363 11 6 0 0.600765 -1.584620 -1.927801 12 8 0 1.903811 -1.875372 -2.280944 13 6 0 2.766133 -1.584620 -1.242175 14 8 0 3.949582 -1.491961 -1.416538 15 8 0 -0.266654 -1.491961 -2.751536 16 1 0 2.228436 -2.198330 0.735134 17 1 0 3.180910 0.347532 0.837606 18 1 0 1.633433 -0.045442 2.972440 19 1 0 -0.898732 -0.045442 2.170673 20 1 0 -0.935465 0.347532 -0.465773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529621 0.000000 3 C 2.319133 1.340566 0.000000 4 C 2.266683 2.319133 1.529621 0.000000 5 C 1.553163 2.358504 2.358504 1.553163 0.000000 6 H 2.243445 3.375307 3.375307 2.243445 1.100743 7 H 2.215913 2.652049 2.652049 2.215913 1.091953 8 C 2.437675 2.858465 2.468166 1.557895 2.385412 9 C 1.557895 2.468166 2.858465 2.437675 2.385412 10 H 2.220431 2.702602 3.251896 3.234295 3.365498 11 C 2.596451 3.874833 4.249610 3.448177 3.050223 12 O 3.543531 4.680012 4.680012 3.543531 3.480496 13 C 3.448177 4.249610 3.874833 2.596451 3.050223 14 O 4.477710 5.172080 4.563081 3.166289 3.768792 15 O 3.166289 4.563081 5.172080 4.477710 3.768792 16 H 3.234295 3.251896 2.702602 2.220431 3.365498 17 H 3.313529 3.287698 2.240685 1.091974 2.267028 18 H 3.382364 2.176788 1.085254 2.328074 3.365685 19 H 2.328074 1.085254 2.176788 3.382364 3.365685 20 H 1.091974 2.240685 3.287698 3.313529 2.267028 6 7 8 9 10 6 H 0.000000 7 H 1.781538 0.000000 8 C 2.658540 3.390326 0.000000 9 C 2.658540 3.390326 1.550822 0.000000 10 H 3.740897 4.289487 2.232323 1.095217 0.000000 11 C 2.730446 4.070703 2.417541 1.523840 2.139044 12 O 2.943222 4.527857 2.381161 2.381161 3.050641 13 C 2.730446 4.070703 1.523840 2.417541 3.180752 14 O 3.346865 4.653244 2.456607 3.590751 4.345262 15 O 3.346865 4.653244 3.590751 2.456607 2.844467 16 H 3.740897 4.289487 1.095217 2.232323 2.439844 17 H 2.711382 2.663258 2.249704 3.428892 4.234839 18 H 4.365162 3.508212 3.234841 3.818806 4.058926 19 H 4.365162 3.508212 3.818806 3.234841 3.161406 20 H 2.711382 2.663258 3.428892 2.249704 2.720132 11 12 13 14 15 11 C 0.000000 12 O 1.381006 0.000000 13 C 2.271322 1.381006 0.000000 14 O 3.388887 2.253748 1.199808 0.000000 15 O 1.199808 2.253748 3.388887 4.422540 0.000000 16 H 3.180752 3.050641 2.139044 2.844467 4.345262 17 H 4.247097 4.037034 2.868926 3.009279 5.305787 18 H 5.239068 5.569541 4.627640 5.169148 6.202149 19 H 4.627640 5.569541 5.239068 6.202149 5.169148 20 H 2.868926 4.037034 4.247097 5.305787 3.009279 16 17 18 19 20 16 H 0.000000 17 H 2.720132 0.000000 18 H 3.161406 2.665826 0.000000 19 H 4.058926 4.309869 2.656066 0.000000 20 H 4.234839 4.317793 4.309869 2.665826 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 -0.308996 1.197248 1.133341 2 6 0 0.377573 2.483304 0.670283 3 6 0 0.377573 2.483304 -0.670283 4 6 0 -0.308996 1.197248 -1.133341 5 6 0 -1.358427 1.034316 -0.000000 6 1 0 -1.879229 0.064573 -0.000000 7 1 0 -2.104297 1.831837 -0.000000 8 6 0 0.663533 0.034015 -0.775411 9 6 0 0.663533 0.034015 0.775411 10 1 0 1.655703 0.166337 1.219922 11 6 0 0.156546 -1.357126 1.135661 12 8 0 0.072551 -2.138404 0.000000 13 6 0 0.156546 -1.357126 -1.135661 14 8 0 -0.169944 -1.776659 -2.211270 15 8 0 -0.169944 -1.776659 2.211270 16 1 0 1.655703 0.166337 -1.219922 17 1 0 -0.683906 1.187942 -2.158896 18 1 0 0.832661 3.216813 -1.328033 19 1 0 0.832661 3.216813 1.328033 20 1 0 -0.683906 1.187942 2.158896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6030020 1.0190855 0.7226185 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 713.9264595851 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= 9.39D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664019/Gau-26483.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.000000 -0.003634 Ang= -0.42 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) = -573.423329594 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.000492462 0.007592341 0.000354180 2 6 0.001788619 0.000272391 -0.000999263 3 6 -0.000887520 0.000272391 -0.001846616 4 6 0.000198863 0.007592341 0.000573076 5 6 -0.000174673 0.000189904 0.000551658 6 1 -0.000597745 -0.000708579 0.001887817 7 1 -0.000189386 0.000327880 0.000598124 8 6 -0.002038944 -0.007069811 -0.001157958 9 6 0.002333839 -0.007069811 0.000226608 10 1 -0.000579645 0.001112861 -0.000930871 11 6 -0.013167666 0.002966346 0.000398152 12 8 0.002244558 0.002472899 -0.007088839 13 6 0.010538807 0.002966346 0.007904396 14 8 -0.002558412 -0.002930447 0.000545816 15 8 0.001778012 -0.002930447 0.001918870 16 1 0.001009783 0.001112861 -0.000427606 17 1 0.000142402 -0.002398138 -0.000677757 18 1 0.000550077 -0.000686596 -0.000482453 19 1 -0.000172149 -0.000686596 -0.000711133 20 1 0.000273641 -0.002398138 -0.000636203 ------------------------------------------------------------------- Cartesian Forces: Max 0.013167666 RMS 0.003457207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007370109 RMS 0.001389203 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= -8.75D-03 DEPred=-8.65D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0482D+00 Trust test= 1.01D+00 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00887 0.00954 0.01194 0.01517 Eigenvalues --- 0.01613 0.01622 0.01888 0.02918 0.02980 Eigenvalues --- 0.03725 0.04249 0.04507 0.04719 0.04736 Eigenvalues --- 0.05361 0.05373 0.05518 0.05759 0.06760 Eigenvalues --- 0.06983 0.07703 0.07923 0.09735 0.11449 Eigenvalues --- 0.11496 0.15904 0.15927 0.17161 0.21036 Eigenvalues --- 0.22535 0.23130 0.24567 0.24638 0.24989 Eigenvalues --- 0.26090 0.27423 0.27782 0.29620 0.30883 Eigenvalues --- 0.30988 0.31791 0.31918 0.31964 0.31990 Eigenvalues --- 0.32028 0.33111 0.33463 0.34540 0.44797 Eigenvalues --- 0.50294 0.51075 0.97946 0.99220 RFO step: Lambda=-2.61587410D-03 EMin= 4.76058748D-03 Quartic linear search produced a step of 0.15284. Iteration 1 RMS(Cart)= 0.02426930 RMS(Int)= 0.00095028 Iteration 2 RMS(Cart)= 0.00119864 RMS(Int)= 0.00024120 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00024120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024120 ClnCor: largest displacement from symmetrization is 9.31D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89057 -0.00206 0.00488 -0.00806 -0.00315 2.88742 R2 2.93505 -0.00018 0.00226 -0.00351 -0.00125 2.93380 R3 2.94399 0.00389 0.00454 0.01371 0.01822 2.96221 R4 2.06353 -0.00067 -0.00678 -0.00009 -0.00688 2.05665 R5 2.53330 -0.00116 0.00026 -0.00046 -0.00010 2.53321 R6 2.05083 -0.00023 -0.00483 0.00083 -0.00401 2.04682 R7 2.89057 -0.00206 0.00488 -0.00806 -0.00315 2.88742 R8 2.05083 -0.00023 -0.00483 0.00083 -0.00401 2.04682 R9 2.93505 -0.00018 0.00226 -0.00351 -0.00125 2.93380 R10 2.94399 0.00389 0.00454 0.01371 0.01822 2.96221 R11 2.06353 -0.00067 -0.00678 -0.00009 -0.00688 2.05665 R12 2.08010 -0.00198 -0.00422 -0.00559 -0.00981 2.07029 R13 2.06349 0.00051 -0.00729 0.00426 -0.00303 2.06046 R14 2.93063 0.00152 0.00278 -0.00154 0.00116 2.93179 R15 2.87964 -0.00125 0.00337 -0.00688 -0.00351 2.87614 R16 2.06966 -0.00087 -0.00616 -0.00102 -0.00717 2.06248 R17 2.06966 -0.00087 -0.00616 -0.00102 -0.00717 2.06248 R18 2.87964 -0.00125 0.00337 -0.00688 -0.00351 2.87614 R19 2.60972 0.00737 0.00502 0.01693 0.02192 2.63164 R20 2.26731 -0.00283 -0.00340 -0.00222 -0.00561 2.26170 R21 2.60972 0.00737 0.00502 0.01693 0.02192 2.63164 R22 2.26731 -0.00283 -0.00340 -0.00222 -0.00561 2.26170 A1 1.74221 -0.00067 0.00371 -0.00730 -0.00360 1.73861 A2 1.85253 -0.00053 -0.00009 -0.01105 -0.01117 1.84137 A3 2.03262 0.00064 0.00276 0.00811 0.01046 2.04308 A4 1.74753 0.00094 -0.00409 0.01435 0.01017 1.75771 A5 2.04030 0.00083 0.00387 0.01229 0.01601 2.05631 A6 2.00837 -0.00118 -0.00577 -0.01576 -0.02143 1.98694 A7 1.87835 0.00048 0.00014 0.00071 0.00081 1.87916 A8 2.18097 -0.00096 -0.00066 -0.00565 -0.00646 2.17451 A9 2.22192 0.00045 0.00033 0.00367 0.00383 2.22575 A10 1.87835 0.00048 0.00014 0.00071 0.00081 1.87916 A11 2.22192 0.00045 0.00033 0.00367 0.00383 2.22575 A12 2.18097 -0.00096 -0.00066 -0.00565 -0.00646 2.17451 A13 1.74221 -0.00067 0.00371 -0.00730 -0.00360 1.73861 A14 1.85253 -0.00053 -0.00009 -0.01105 -0.01117 1.84137 A15 2.03262 0.00064 0.00276 0.00811 0.01046 2.04308 A16 1.74753 0.00094 -0.00409 0.01435 0.01017 1.75771 A17 2.04030 0.00083 0.00387 0.01229 0.01601 2.05631 A18 2.00837 -0.00118 -0.00577 -0.01576 -0.02143 1.98694 A19 1.63576 0.00025 0.00034 0.00184 0.00214 1.63790 A20 1.99556 -0.00046 0.00129 -0.00502 -0.00377 1.99179 A21 1.96590 0.00011 -0.00152 0.00080 -0.00068 1.96522 A22 1.99556 -0.00046 0.00129 -0.00502 -0.00377 1.99179 A23 1.96590 0.00011 -0.00152 0.00080 -0.00068 1.96522 A24 1.89680 0.00038 0.00009 0.00567 0.00576 1.90256 A25 1.80262 -0.00053 -0.00016 -0.00108 -0.00122 1.80140 A26 2.00384 -0.00181 0.00044 -0.01502 -0.01432 1.98953 A27 1.96282 0.00090 -0.00029 0.00110 0.00072 1.96354 A28 1.80946 0.00211 -0.00021 0.01051 0.00990 1.81936 A29 1.98872 -0.00017 0.00115 0.00724 0.00848 1.99720 A30 1.89204 -0.00044 -0.00080 -0.00182 -0.00267 1.88937 A31 1.80262 -0.00053 -0.00016 -0.00108 -0.00122 1.80140 A32 1.96282 0.00090 -0.00029 0.00110 0.00072 1.96354 A33 2.00384 -0.00181 0.00044 -0.01502 -0.01432 1.98953 A34 1.98872 -0.00017 0.00115 0.00724 0.00848 1.99720 A35 1.80946 0.00211 -0.00021 0.01051 0.00990 1.81936 A36 1.89204 -0.00044 -0.00080 -0.00182 -0.00267 1.88937 A37 1.92015 -0.00214 0.00395 -0.00891 -0.00617 1.91398 A38 2.24169 0.00157 0.00598 0.00435 0.01060 2.25230 A39 2.12099 0.00057 -0.00995 0.00555 -0.00413 2.11686 A40 1.93103 0.00042 -0.00349 0.01765 0.01255 1.94359 A41 1.92015 -0.00214 0.00395 -0.00891 -0.00617 1.91398 A42 2.24169 0.00157 0.00598 0.00435 0.01060 2.25230 A43 2.12099 0.00057 -0.00995 0.00555 -0.00413 2.11686 D1 -0.58810 -0.00001 0.00328 -0.00431 -0.00095 -0.58905 D2 2.61652 0.00033 0.00720 0.01601 0.02324 2.63976 D3 1.22080 0.00063 0.00016 0.00582 0.00597 1.22677 D4 -1.85777 0.00098 0.00407 0.02614 0.03016 -1.82761 D5 -2.80123 -0.00094 -0.00562 -0.01911 -0.02485 -2.82608 D6 0.40339 -0.00059 -0.00170 0.00121 -0.00066 0.40273 D7 0.88401 0.00000 -0.00593 0.00880 0.00282 0.88683 D8 2.95851 -0.00053 -0.00388 0.00245 -0.00152 2.95699 D9 -1.14802 -0.00028 -0.00397 0.00677 0.00271 -1.14531 D10 -1.00993 0.00049 -0.00584 0.01866 0.01294 -0.99699 D11 1.06458 -0.00004 -0.00379 0.01231 0.00860 1.07318 D12 -3.04196 0.00021 -0.00388 0.01663 0.01283 -3.02913 D13 3.09195 0.00080 0.00222 0.02079 0.02309 3.11504 D14 -1.11673 0.00027 0.00427 0.01444 0.01875 -1.09798 D15 1.05992 0.00051 0.00418 0.01876 0.02298 1.08290 D16 -1.16784 0.00011 0.00006 -0.00386 -0.00380 -1.17164 D17 0.98395 0.00006 0.00119 0.00485 0.00612 0.99007 D18 -3.12492 -0.00127 0.00021 -0.00905 -0.00849 -3.13341 D19 0.63717 -0.00042 0.00262 -0.00959 -0.00711 0.63006 D20 2.78896 -0.00047 0.00376 -0.00089 0.00281 2.79177 D21 -1.31991 -0.00181 0.00277 -0.01478 -0.01180 -1.33171 D22 2.84022 0.00061 0.00097 0.00695 0.00769 2.84790 D23 -1.29118 0.00056 0.00210 0.01566 0.01761 -1.27357 D24 0.88314 -0.00077 0.00112 0.00176 0.00300 0.88613 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.07665 0.00042 0.00406 0.02138 0.02560 -3.05105 D27 3.07665 -0.00042 -0.00406 -0.02138 -0.02560 3.05105 D28 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D29 0.58810 0.00001 -0.00328 0.00431 0.00095 0.58905 D30 -1.22080 -0.00063 -0.00016 -0.00582 -0.00597 -1.22677 D31 2.80123 0.00094 0.00562 0.01911 0.02485 2.82608 D32 -2.61652 -0.00033 -0.00720 -0.01601 -0.02324 -2.63976 D33 1.85777 -0.00098 -0.00407 -0.02614 -0.03016 1.82761 D34 -0.40339 0.00059 0.00170 -0.00121 0.00066 -0.40273 D35 -0.88401 -0.00000 0.00593 -0.00880 -0.00282 -0.88683 D36 -2.95851 0.00053 0.00388 -0.00245 0.00152 -2.95699 D37 1.14802 0.00028 0.00397 -0.00677 -0.00271 1.14531 D38 1.00993 -0.00049 0.00584 -0.01866 -0.01294 0.99699 D39 -1.06458 0.00004 0.00379 -0.01231 -0.00860 -1.07318 D40 3.04196 -0.00021 0.00388 -0.01663 -0.01283 3.02913 D41 -3.09195 -0.00080 -0.00222 -0.02079 -0.02309 -3.11504 D42 1.11673 -0.00027 -0.00427 -0.01444 -0.01875 1.09798 D43 -1.05992 -0.00051 -0.00418 -0.01876 -0.02298 -1.08290 D44 1.16784 -0.00011 -0.00006 0.00386 0.00380 1.17164 D45 3.12492 0.00127 -0.00021 0.00905 0.00849 3.13341 D46 -0.98395 -0.00006 -0.00119 -0.00485 -0.00612 -0.99007 D47 -0.63717 0.00042 -0.00262 0.00959 0.00711 -0.63006 D48 1.31991 0.00181 -0.00277 0.01478 0.01180 1.33171 D49 -2.78896 0.00047 -0.00376 0.00089 -0.00281 -2.79177 D50 -2.84022 -0.00061 -0.00097 -0.00695 -0.00769 -2.84790 D51 -0.88314 0.00077 -0.00112 -0.00176 -0.00300 -0.88613 D52 1.29118 -0.00056 -0.00210 -0.01566 -0.01761 1.27357 D53 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D54 -2.13456 -0.00066 -0.00018 -0.00468 -0.00484 -2.13940 D55 2.09577 -0.00136 0.00034 -0.01276 -0.01232 2.08345 D56 -2.09577 0.00136 -0.00034 0.01276 0.01232 -2.08345 D57 2.05286 0.00071 -0.00052 0.00808 0.00748 2.06034 D58 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D59 2.13456 0.00066 0.00018 0.00468 0.00484 2.13940 D60 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D61 -2.05286 -0.00071 0.00052 -0.00808 -0.00748 -2.06034 D62 -2.09888 0.00099 0.00686 0.04637 0.05350 -2.04538 D63 1.01413 0.00101 0.00630 0.08656 0.09311 1.10724 D64 -0.14586 0.00080 0.00675 0.04462 0.05144 -0.09443 D65 2.96715 0.00082 0.00618 0.08481 0.09104 3.05820 D66 1.97318 0.00152 0.00758 0.05780 0.06537 2.03855 D67 -1.19699 0.00155 0.00701 0.09800 0.10498 -1.09201 D68 2.09888 -0.00099 -0.00686 -0.04637 -0.05350 2.04538 D69 -1.01413 -0.00101 -0.00630 -0.08656 -0.09311 -1.10724 D70 0.14586 -0.00080 -0.00675 -0.04462 -0.05144 0.09443 D71 -2.96715 -0.00082 -0.00618 -0.08481 -0.09104 -3.05820 D72 -1.97318 -0.00152 -0.00758 -0.05780 -0.06537 -2.03855 D73 1.19699 -0.00155 -0.00701 -0.09800 -0.10498 1.09201 D74 -0.25083 0.00144 0.01272 0.07521 0.08802 -0.16281 D75 2.86451 0.00149 0.01246 0.11214 0.12430 2.98881 D76 0.25083 -0.00144 -0.01272 -0.07521 -0.08802 0.16281 D77 -2.86451 -0.00149 -0.01246 -0.11214 -0.12430 -2.98881 Item Value Threshold Converged? Maximum Force 0.007370 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.143799 0.001800 NO RMS Displacement 0.024044 0.001200 NO Predicted change in Energy=-1.641727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012372 0.034304 0.014148 2 6 0 -0.009723 0.019783 1.542034 3 6 0 1.268259 0.019783 1.946685 4 6 0 2.149818 0.034304 0.698769 5 6 0 1.257337 0.890986 -0.239227 6 1 0 1.588021 0.903352 -1.283605 7 1 0 1.146628 1.917803 0.110418 8 6 0 1.979710 -1.382096 0.049123 9 6 0 0.500647 -1.382096 -0.419197 10 1 0 -0.104193 -2.190367 -0.004392 11 6 0 0.585160 -1.575196 -1.926515 12 8 0 1.908816 -1.799277 -2.296749 13 6 0 2.778153 -1.575196 -1.232142 14 8 0 3.964468 -1.564266 -1.390124 15 8 0 -0.294030 -1.564266 -2.738504 16 1 0 2.235577 -2.190367 0.736456 17 1 0 3.187101 0.336956 0.828842 18 1 0 1.639253 -0.066417 2.960643 19 1 0 -0.896701 -0.066417 2.157677 20 1 0 -0.935484 0.336956 -0.476503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527957 0.000000 3 C 2.318388 1.340515 0.000000 4 C 2.267988 2.318388 1.527957 0.000000 5 C 1.552502 2.353152 2.353152 1.552502 0.000000 6 H 2.236216 3.364181 3.364181 2.236216 1.095550 7 H 2.213620 2.643700 2.643700 2.213620 1.090348 8 C 2.444546 2.855151 2.464177 1.567535 2.402472 9 C 1.567535 2.464177 2.855151 2.444546 2.402472 10 H 2.226643 2.699096 3.251936 3.244097 3.376929 11 C 2.591083 3.863765 4.244086 3.454094 3.062813 12 O 3.520402 4.661118 4.661118 3.520402 3.448962 13 C 3.454094 4.244086 3.863765 2.591083 3.062813 14 O 4.510285 5.186613 4.573079 3.195599 3.831631 15 O 3.195599 4.573079 5.186613 4.510285 3.831631 16 H 3.244097 3.251936 2.699096 2.226643 3.376929 17 H 3.315411 3.290733 2.243240 1.088335 2.274140 18 H 3.379325 2.176925 1.083133 2.320969 3.361792 19 H 2.320969 1.083133 2.176925 3.379325 3.361792 20 H 1.088335 2.243240 3.290733 3.315411 2.274140 6 7 8 9 10 6 H 0.000000 7 H 1.779673 0.000000 8 C 2.674482 3.403985 0.000000 9 C 2.674482 3.403985 1.551434 0.000000 10 H 3.751143 4.295904 2.235803 1.091420 0.000000 11 C 2.749957 4.082326 2.425944 1.521985 2.132651 12 O 2.904062 4.493558 2.383732 2.383732 3.075720 13 C 2.749957 4.082326 1.521985 2.425944 3.192762 14 O 3.427534 4.724051 2.458431 3.601936 4.343531 15 O 3.427534 4.724051 3.601936 2.458431 2.811301 16 H 3.751143 4.295904 1.091420 2.235803 2.454258 17 H 2.709298 2.679318 2.240736 3.424876 4.232524 18 H 4.353931 3.507647 3.213078 3.801414 4.042549 19 H 4.353931 3.507647 3.801414 3.213078 3.132695 20 H 2.709298 2.679318 3.424876 2.240736 2.702091 11 12 13 14 15 11 C 0.000000 12 O 1.392605 0.000000 13 C 2.300299 1.392605 0.000000 14 O 3.421631 2.258961 1.196838 0.000000 15 O 1.196838 2.258961 3.421631 4.466871 0.000000 16 H 3.192762 3.075720 2.132651 2.811301 4.343531 17 H 4.244811 3.995851 2.840989 3.023699 5.334687 18 H 5.222245 5.542169 4.599234 5.155517 6.201727 19 H 4.599234 5.542169 5.222245 6.201727 5.155517 20 H 2.840989 3.995851 4.244811 5.334687 3.023699 16 17 18 19 20 16 H 0.000000 17 H 2.702091 0.000000 18 H 3.132695 2.665168 0.000000 19 H 4.042549 4.313462 2.660041 0.000000 20 H 4.232524 4.324308 4.313462 2.665168 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 -0.317071 1.200730 1.133994 2 6 0 0.384577 2.476383 0.670257 3 6 0 0.384577 2.476383 -0.670257 4 6 0 -0.317071 1.200730 -1.133994 5 6 0 -1.367436 1.055633 -0.000000 6 1 0 -1.896684 0.096400 -0.000000 7 1 0 -2.098490 1.864595 -0.000000 8 6 0 0.661974 0.030141 -0.775717 9 6 0 0.661974 0.030141 0.775717 10 1 0 1.647546 0.156917 1.227129 11 6 0 0.140063 -1.349659 1.150149 12 8 0 -0.018605 -2.118638 0.000000 13 6 0 0.140063 -1.349659 -1.150149 14 8 0 -0.110279 -1.792650 -2.233435 15 8 0 -0.110279 -1.792650 2.233435 16 1 0 1.647546 0.156917 -1.227129 17 1 0 -0.673179 1.177336 -2.162154 18 1 0 0.864924 3.188532 -1.330020 19 1 0 0.864924 3.188532 1.330020 20 1 0 -0.673179 1.177336 2.162154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5834172 1.0202332 0.7188393 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 712.7959180578 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= 9.41D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664019/Gau-26483.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001449 Ang= 0.17 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) = -573.425211775 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.002262626 0.002530184 0.002781012 2 6 0.001376375 -0.000051083 -0.001414125 3 6 -0.000311626 -0.000051083 -0.001948601 4 6 -0.003450925 0.002530184 0.000971915 5 6 0.000081843 -0.003530366 -0.000258478 6 1 0.000396629 -0.000092838 -0.001252645 7 1 -0.000241770 0.001159996 0.000763567 8 6 -0.002908890 -0.000708033 -0.003361001 9 6 0.004313232 -0.000708033 -0.001074240 10 1 -0.001722750 -0.000063015 0.000519520 11 6 -0.000224720 -0.003040650 0.001848420 12 8 0.000683217 0.005163107 -0.002157758 13 6 -0.000880114 -0.003040650 0.001640901 14 8 0.000787370 -0.000021962 0.000449560 15 8 -0.000902628 -0.000021962 -0.000085548 16 1 0.001109777 -0.000063015 0.001416391 17 1 0.001687526 0.000282004 0.000110911 18 1 0.000440916 -0.000277395 0.001201783 19 1 -0.001052263 -0.000277395 0.000728994 20 1 -0.001443824 0.000282004 -0.000880577 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163107 RMS 0.001721078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194126 RMS 0.000623723 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 2 3 DE= -1.88D-03 DEPred=-1.64D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 8.4853D-01 1.1169D+00 Trust test= 1.15D+00 RLast= 3.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00715 0.00947 0.01156 0.01230 Eigenvalues --- 0.01627 0.01678 0.01903 0.02959 0.02979 Eigenvalues --- 0.03732 0.04344 0.04513 0.04588 0.04771 Eigenvalues --- 0.05329 0.05379 0.05524 0.05733 0.06724 Eigenvalues --- 0.07165 0.07815 0.08135 0.09816 0.11482 Eigenvalues --- 0.11631 0.15817 0.15920 0.17083 0.20878 Eigenvalues --- 0.22775 0.23127 0.24598 0.24998 0.25141 Eigenvalues --- 0.26730 0.27485 0.27777 0.29723 0.30876 Eigenvalues --- 0.31441 0.31907 0.31918 0.31988 0.32028 Eigenvalues --- 0.32429 0.33044 0.33463 0.34793 0.45033 Eigenvalues --- 0.50459 0.50908 0.98449 0.99220 RFO step: Lambda=-1.74321037D-03 EMin= 4.71056551D-03 Quartic linear search produced a step of 0.41869. Iteration 1 RMS(Cart)= 0.02728585 RMS(Int)= 0.00263395 Iteration 2 RMS(Cart)= 0.00222881 RMS(Int)= 0.00108820 Iteration 3 RMS(Cart)= 0.00001298 RMS(Int)= 0.00108815 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108815 ClnCor: largest displacement from symmetrization is 3.46D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88742 -0.00087 -0.00132 -0.00466 -0.00576 2.88166 R2 2.93380 -0.00120 -0.00052 -0.00682 -0.00751 2.92630 R3 2.96221 0.00130 0.00763 0.01045 0.01798 2.98019 R4 2.05665 0.00170 -0.00288 0.00564 0.00276 2.05942 R5 2.53321 -0.00061 -0.00004 -0.00228 -0.00163 2.53158 R6 2.04682 0.00130 -0.00168 0.00432 0.00264 2.04946 R7 2.88742 -0.00087 -0.00132 -0.00466 -0.00576 2.88166 R8 2.04682 0.00130 -0.00168 0.00432 0.00264 2.04946 R9 2.93380 -0.00120 -0.00052 -0.00682 -0.00751 2.92630 R10 2.96221 0.00130 0.00763 0.01045 0.01798 2.98019 R11 2.05665 0.00170 -0.00288 0.00564 0.00276 2.05942 R12 2.07029 0.00131 -0.00411 0.00355 -0.00056 2.06973 R13 2.06046 0.00136 -0.00127 0.00495 0.00368 2.06414 R14 2.93179 -0.00219 0.00048 -0.00923 -0.00909 2.92269 R15 2.87614 -0.00079 -0.00147 -0.00439 -0.00583 2.87030 R16 2.06248 0.00120 -0.00300 0.00351 0.00051 2.06299 R17 2.06248 0.00120 -0.00300 0.00351 0.00051 2.06299 R18 2.87614 -0.00079 -0.00147 -0.00439 -0.00583 2.87030 R19 2.63164 0.00062 0.00918 0.00685 0.01592 2.64757 R20 2.26170 0.00072 -0.00235 -0.00021 -0.00256 2.25913 R21 2.63164 0.00062 0.00918 0.00685 0.01592 2.64757 R22 2.26170 0.00072 -0.00235 -0.00021 -0.00256 2.25913 A1 1.73861 0.00042 -0.00151 0.00922 0.00767 1.74628 A2 1.84137 -0.00000 -0.00468 -0.00243 -0.00742 1.83395 A3 2.04308 -0.00006 0.00438 0.00223 0.00653 2.04961 A4 1.75771 -0.00031 0.00426 -0.00466 -0.00043 1.75728 A5 2.05631 0.00005 0.00670 0.00297 0.00941 2.06572 A6 1.98694 -0.00008 -0.00897 -0.00699 -0.01574 1.97120 A7 1.87916 -0.00011 0.00034 -0.00135 -0.00111 1.87806 A8 2.17451 0.00005 -0.00270 -0.00070 -0.00351 2.17100 A9 2.22575 0.00006 0.00161 0.00125 0.00274 2.22849 A10 1.87916 -0.00011 0.00034 -0.00135 -0.00111 1.87806 A11 2.22575 0.00006 0.00161 0.00125 0.00274 2.22849 A12 2.17451 0.00005 -0.00270 -0.00070 -0.00351 2.17100 A13 1.73861 0.00042 -0.00151 0.00922 0.00767 1.74628 A14 1.84137 -0.00000 -0.00468 -0.00243 -0.00742 1.83395 A15 2.04308 -0.00006 0.00438 0.00223 0.00653 2.04961 A16 1.75771 -0.00031 0.00426 -0.00466 -0.00043 1.75728 A17 2.05631 0.00005 0.00670 0.00297 0.00941 2.06572 A18 1.98694 -0.00008 -0.00897 -0.00699 -0.01574 1.97120 A19 1.63790 0.00000 0.00090 -0.00128 -0.00011 1.63779 A20 1.99179 0.00020 -0.00158 0.00093 -0.00086 1.99093 A21 1.96522 -0.00029 -0.00029 -0.00289 -0.00312 1.96210 A22 1.99179 0.00020 -0.00158 0.00093 -0.00086 1.99093 A23 1.96522 -0.00029 -0.00029 -0.00289 -0.00312 1.96210 A24 1.90256 0.00014 0.00241 0.00415 0.00662 1.90918 A25 1.80140 -0.00003 -0.00051 -0.00140 -0.00178 1.79962 A26 1.98953 -0.00055 -0.00599 -0.01188 -0.01677 1.97275 A27 1.96354 -0.00017 0.00030 -0.00836 -0.00846 1.95508 A28 1.81936 0.00040 0.00414 0.00624 0.00848 1.82785 A29 1.99720 0.00019 0.00355 0.01277 0.01671 2.01392 A30 1.88937 0.00018 -0.00112 0.00364 0.00266 1.89203 A31 1.80140 -0.00003 -0.00051 -0.00140 -0.00178 1.79962 A32 1.96354 -0.00017 0.00030 -0.00836 -0.00846 1.95508 A33 1.98953 -0.00055 -0.00599 -0.01188 -0.01677 1.97275 A34 1.99720 0.00019 0.00355 0.01277 0.01671 2.01392 A35 1.81936 0.00040 0.00414 0.00624 0.00848 1.82785 A36 1.88937 0.00018 -0.00112 0.00364 0.00266 1.89203 A37 1.91398 0.00021 -0.00258 0.00445 -0.00464 1.90934 A38 2.25230 -0.00070 0.00444 -0.00330 0.00190 2.25419 A39 2.11686 0.00050 -0.00173 0.00000 -0.00098 2.11588 A40 1.94359 -0.00092 0.00526 0.00814 0.00597 1.94955 A41 1.91398 0.00021 -0.00258 0.00445 -0.00464 1.90934 A42 2.25230 -0.00070 0.00444 -0.00330 0.00190 2.25419 A43 2.11686 0.00050 -0.00173 0.00000 -0.00098 2.11588 D1 -0.58905 0.00027 -0.00040 0.00573 0.00546 -0.58359 D2 2.63976 0.00028 0.00973 0.01494 0.02472 2.66448 D3 1.22677 0.00007 0.00250 0.00319 0.00567 1.23243 D4 -1.82761 0.00008 0.01263 0.01241 0.02492 -1.80269 D5 -2.82608 -0.00009 -0.01040 -0.00667 -0.01700 -2.84308 D6 0.40273 -0.00008 -0.00028 0.00255 0.00225 0.40499 D7 0.88683 -0.00044 0.00118 -0.01083 -0.00963 0.87720 D8 2.95699 -0.00015 -0.00064 -0.01017 -0.01096 2.94604 D9 -1.14531 -0.00004 0.00113 -0.00615 -0.00522 -1.15053 D10 -0.99699 -0.00047 0.00542 -0.00951 -0.00372 -1.00070 D11 1.07318 -0.00018 0.00360 -0.00886 -0.00504 1.06814 D12 -3.02913 -0.00007 0.00537 -0.00483 0.00070 -3.02843 D13 3.11504 -0.00015 0.00967 0.00124 0.01118 3.12622 D14 -1.09798 0.00014 0.00785 0.00189 0.00985 -1.08813 D15 1.08290 0.00025 0.00962 0.00592 0.01559 1.09849 D16 -1.17164 -0.00013 -0.00159 -0.00295 -0.00465 -1.17628 D17 0.99007 -0.00001 0.00256 0.00701 0.00979 0.99986 D18 -3.13341 -0.00035 -0.00355 -0.00430 -0.00633 -3.13974 D19 0.63006 0.00022 -0.00298 0.00474 0.00149 0.63155 D20 2.79177 0.00034 0.00118 0.01470 0.01592 2.80770 D21 -1.33171 -0.00000 -0.00494 0.00340 -0.00020 -1.33190 D22 2.84790 0.00001 0.00322 0.00116 0.00386 2.85176 D23 -1.27357 0.00013 0.00737 0.01112 0.01829 -1.25528 D24 0.88613 -0.00021 0.00125 -0.00019 0.00217 0.88830 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.05105 0.00001 0.01072 0.00970 0.02050 -3.03055 D27 3.05105 -0.00001 -0.01072 -0.00970 -0.02050 3.03055 D28 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D29 0.58905 -0.00027 0.00040 -0.00573 -0.00546 0.58359 D30 -1.22677 -0.00007 -0.00250 -0.00319 -0.00567 -1.23243 D31 2.82608 0.00009 0.01040 0.00667 0.01700 2.84308 D32 -2.63976 -0.00028 -0.00973 -0.01494 -0.02472 -2.66448 D33 1.82761 -0.00008 -0.01263 -0.01241 -0.02492 1.80269 D34 -0.40273 0.00008 0.00028 -0.00255 -0.00225 -0.40499 D35 -0.88683 0.00044 -0.00118 0.01083 0.00963 -0.87720 D36 -2.95699 0.00015 0.00064 0.01017 0.01096 -2.94604 D37 1.14531 0.00004 -0.00113 0.00615 0.00522 1.15053 D38 0.99699 0.00047 -0.00542 0.00951 0.00372 1.00070 D39 -1.07318 0.00018 -0.00360 0.00886 0.00504 -1.06814 D40 3.02913 0.00007 -0.00537 0.00483 -0.00070 3.02843 D41 -3.11504 0.00015 -0.00967 -0.00124 -0.01118 -3.12622 D42 1.09798 -0.00014 -0.00785 -0.00189 -0.00985 1.08813 D43 -1.08290 -0.00025 -0.00962 -0.00592 -0.01559 -1.09849 D44 1.17164 0.00013 0.00159 0.00295 0.00465 1.17628 D45 3.13341 0.00035 0.00355 0.00430 0.00633 3.13974 D46 -0.99007 0.00001 -0.00256 -0.00701 -0.00979 -0.99986 D47 -0.63006 -0.00022 0.00298 -0.00474 -0.00149 -0.63155 D48 1.33171 0.00000 0.00494 -0.00340 0.00020 1.33190 D49 -2.79177 -0.00034 -0.00118 -0.01470 -0.01592 -2.80770 D50 -2.84790 -0.00001 -0.00322 -0.00116 -0.00386 -2.85176 D51 -0.88613 0.00021 -0.00125 0.00019 -0.00217 -0.88830 D52 1.27357 -0.00013 -0.00737 -0.01112 -0.01829 1.25528 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.13940 0.00012 -0.00203 0.00404 0.00218 -2.13722 D55 2.08345 -0.00046 -0.00516 -0.01122 -0.01592 2.06753 D56 -2.08345 0.00046 0.00516 0.01122 0.01592 -2.06753 D57 2.06034 0.00058 0.00313 0.01526 0.01810 2.07844 D58 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.13940 -0.00012 0.00203 -0.00404 -0.00218 2.13722 D60 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06034 -0.00058 -0.00313 -0.01526 -0.01810 -2.07844 D62 -2.04538 0.00100 0.02240 0.09914 0.12203 -1.92336 D63 1.10724 -0.00027 0.03898 -0.02234 0.01710 1.12435 D64 -0.09443 0.00095 0.02154 0.09575 0.11721 0.02278 D65 3.05820 -0.00031 0.03812 -0.02573 0.01229 3.07049 D66 2.03855 0.00149 0.02737 0.11595 0.14302 2.18157 D67 -1.09201 0.00022 0.04395 -0.00553 0.03810 -1.05391 D68 2.04538 -0.00100 -0.02240 -0.09914 -0.12203 1.92336 D69 -1.10724 0.00027 -0.03898 0.02234 -0.01710 -1.12435 D70 0.09443 -0.00095 -0.02154 -0.09575 -0.11721 -0.02278 D71 -3.05820 0.00031 -0.03812 0.02573 -0.01229 -3.07049 D72 -2.03855 -0.00149 -0.02737 -0.11595 -0.14302 -2.18157 D73 1.09201 -0.00022 -0.04395 0.00553 -0.03810 1.05391 D74 -0.16281 0.00178 0.03685 0.16535 0.20207 0.03926 D75 2.98881 0.00064 0.05204 0.05498 0.10692 3.09573 D76 0.16281 -0.00178 -0.03685 -0.16535 -0.20207 -0.03926 D77 -2.98881 -0.00064 -0.05204 -0.05498 -0.10692 -3.09573 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.279175 0.001800 NO RMS Displacement 0.027136 0.001200 NO Predicted change in Energy=-1.166328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008461 0.036256 0.011609 2 6 0 -0.007511 0.024918 1.536474 3 6 0 1.269651 0.024918 1.940865 4 6 0 2.148081 0.036256 0.694441 5 6 0 1.261778 0.881410 -0.253252 6 1 0 1.592389 0.875814 -1.297401 7 1 0 1.153911 1.913601 0.087414 8 6 0 1.974608 -1.395875 0.057267 9 6 0 0.500132 -1.395875 -0.409600 10 1 0 -0.122607 -2.190106 0.006543 11 6 0 0.571861 -1.581889 -1.915359 12 8 0 1.913708 -1.651544 -2.312200 13 6 0 2.782608 -1.581889 -1.215364 14 8 0 3.968869 -1.579235 -1.363525 15 8 0 -0.312938 -1.579235 -2.719286 16 1 0 2.244342 -2.190106 0.755997 17 1 0 3.192312 0.322265 0.818695 18 1 0 1.644430 -0.076842 2.953481 19 1 0 -0.896812 -0.076842 2.148840 20 1 0 -0.933905 0.322265 -0.487800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524907 0.000000 3 C 2.314244 1.339654 0.000000 4 C 2.262064 2.314244 1.524907 0.000000 5 C 1.548529 2.355375 2.355375 1.548529 0.000000 6 H 2.231835 3.363711 3.363711 2.231835 1.095254 7 H 2.209362 2.648735 2.648735 2.209362 1.092295 8 C 2.446557 2.852280 2.462429 1.577048 2.406361 9 C 1.577048 2.462429 2.852280 2.446557 2.406361 10 H 2.229292 2.694488 3.253662 3.253601 3.379087 11 C 2.582319 3.851318 4.235470 3.451655 3.050643 12 O 3.455936 4.616698 4.616698 3.455936 3.328684 13 C 3.451655 4.235470 3.851318 2.582319 3.050643 14 O 4.507767 5.176379 4.558298 3.187524 3.823065 15 O 3.187524 4.558298 5.176379 4.507767 3.823065 16 H 3.253601 3.253662 2.694488 2.229292 3.379087 17 H 3.313327 3.292793 2.245953 1.089797 2.277867 18 H 3.376306 2.178801 1.084530 2.317264 3.368650 19 H 2.317264 1.084530 2.178801 3.376306 3.368650 20 H 1.089797 2.245953 3.292793 3.313327 2.277867 6 7 8 9 10 6 H 0.000000 7 H 1.785211 0.000000 8 C 2.672412 3.409851 0.000000 9 C 2.672412 3.409851 1.546624 0.000000 10 H 3.747180 4.298425 2.243143 1.091688 0.000000 11 C 2.731969 4.070422 2.427664 1.518899 2.132117 12 O 2.742372 4.364138 2.383999 2.383999 3.132603 13 C 2.731969 4.070422 1.518899 2.427664 3.209870 14 O 3.417499 4.714777 2.455474 3.602185 4.357802 15 O 3.417499 4.714777 3.602185 2.455474 2.799917 16 H 3.747180 4.298425 1.091688 2.243143 2.482766 17 H 2.709987 2.687415 2.239326 3.421776 4.237959 18 H 4.356634 3.523749 3.199518 3.789403 4.033949 19 H 4.356634 3.523749 3.789403 3.199518 3.107203 20 H 2.709987 2.687415 3.421776 2.239326 2.685999 11 12 13 14 15 11 C 0.000000 12 O 1.401031 0.000000 13 C 2.318922 1.401031 0.000000 14 O 3.441540 2.264708 1.195481 0.000000 15 O 1.195481 2.264708 3.441540 4.491321 0.000000 16 H 3.209870 3.132603 2.132117 2.799917 4.357802 17 H 4.238823 3.915770 2.816213 2.996803 5.331022 18 H 5.207799 5.502690 4.576011 5.128035 6.186174 19 H 4.576011 5.502690 5.207799 6.186174 5.128035 20 H 2.816213 3.915770 4.238823 5.331022 2.996803 16 17 18 19 20 16 H 0.000000 17 H 2.685999 0.000000 18 H 3.107203 2.666934 0.000000 19 H 4.033949 4.318508 2.665588 0.000000 20 H 4.237959 4.328117 4.318508 2.666934 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 -0.324393 1.189556 1.131032 2 6 0 0.363810 2.469793 0.669827 3 6 0 0.363810 2.469793 -0.669827 4 6 0 -0.324393 1.189556 -1.131032 5 6 0 -1.368636 1.021431 -0.000000 6 1 0 -1.874725 0.050115 -0.000000 7 1 0 -2.114845 1.819103 -0.000000 8 6 0 0.683279 0.030369 -0.773312 9 6 0 0.683279 0.030369 0.773312 10 1 0 1.658579 0.176942 1.241383 11 6 0 0.167889 -1.345246 1.159461 12 8 0 -0.136029 -2.070625 0.000000 13 6 0 0.167889 -1.345246 -1.159461 14 8 0 -0.067448 -1.785657 -2.245661 15 8 0 -0.067448 -1.785657 2.245661 16 1 0 1.658579 0.176942 -1.241383 17 1 0 -0.669166 1.148982 -2.164058 18 1 0 0.851472 3.176098 -1.332794 19 1 0 0.851472 3.176098 1.332794 20 1 0 -0.669166 1.148982 2.164058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5695139 1.0333635 0.7238945 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 713.5711458702 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= 9.45D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664019/Gau-26483.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001984 Ang= -0.23 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) = -573.425572900 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 0.000467801 -0.000773551 0.000413559 2 6 -0.000857967 -0.000217283 -0.001028222 3 6 0.001293414 -0.000217283 -0.000347024 4 6 -0.000620577 -0.000773551 0.000068943 5 6 0.000002415 -0.001001273 -0.000007628 6 1 0.000183888 0.000672239 -0.000580760 7 1 0.000011263 0.000196056 -0.000035572 8 6 -0.000735830 -0.004006102 -0.000585727 9 6 0.000938853 -0.004006102 -0.000055468 10 1 -0.000665951 0.000170035 0.001571282 11 6 0.008558520 0.009486953 0.000844123 12 8 -0.000581078 -0.004366887 0.001835179 13 6 -0.007484646 0.009486953 -0.004235668 14 8 0.002503813 -0.003703186 0.000416529 15 8 -0.002287252 -0.003703186 -0.001100479 16 1 -0.000359783 0.000170035 0.001668225 17 1 0.000393647 0.001083584 0.000278222 18 1 -0.000158859 0.000209482 0.000433557 19 1 -0.000119630 0.000209482 0.000445978 20 1 -0.000482042 0.001083584 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486953 RMS 0.002712973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003393874 RMS 0.000876991 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.61D-04 DEPred=-1.17D-03 R= 3.10D-01 Trust test= 3.10D-01 RLast= 4.68D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00470 0.00507 0.00963 0.01219 0.01621 Eigenvalues --- 0.01625 0.01913 0.02990 0.03012 0.03261 Eigenvalues --- 0.03734 0.04462 0.04477 0.04567 0.04859 Eigenvalues --- 0.05277 0.05367 0.05385 0.05720 0.06682 Eigenvalues --- 0.07254 0.07973 0.08132 0.09874 0.11482 Eigenvalues --- 0.11761 0.15727 0.15885 0.16951 0.20811 Eigenvalues --- 0.23085 0.23122 0.24568 0.24885 0.25049 Eigenvalues --- 0.26415 0.27554 0.27777 0.29798 0.30877 Eigenvalues --- 0.31445 0.31912 0.31918 0.31988 0.32028 Eigenvalues --- 0.32273 0.32980 0.33463 0.34156 0.45948 Eigenvalues --- 0.50577 0.51121 0.98525 0.99220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.49317760D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.06109 -0.06109 Iteration 1 RMS(Cart)= 0.01428037 RMS(Int)= 0.00065321 Iteration 2 RMS(Cart)= 0.00054691 RMS(Int)= 0.00028842 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00028842 ClnCor: largest displacement from symmetrization is 8.03D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88166 -0.00030 -0.00035 -0.00184 -0.00221 2.87945 R2 2.92630 -0.00008 -0.00046 -0.00291 -0.00337 2.92293 R3 2.98019 0.00022 0.00110 0.00236 0.00347 2.98366 R4 2.05942 0.00069 0.00017 0.00462 0.00479 2.06420 R5 2.53158 0.00095 -0.00010 -0.00023 -0.00039 2.53119 R6 2.04946 0.00033 0.00016 0.00293 0.00309 2.05255 R7 2.88166 -0.00030 -0.00035 -0.00184 -0.00221 2.87945 R8 2.04946 0.00033 0.00016 0.00293 0.00309 2.05255 R9 2.92630 -0.00008 -0.00046 -0.00291 -0.00337 2.92293 R10 2.98019 0.00022 0.00110 0.00236 0.00347 2.98366 R11 2.05942 0.00069 0.00017 0.00462 0.00479 2.06420 R12 2.06973 0.00061 -0.00003 0.00426 0.00423 2.07396 R13 2.06414 0.00017 0.00022 0.00255 0.00278 2.06691 R14 2.92269 -0.00275 -0.00056 -0.00750 -0.00799 2.91471 R15 2.87030 0.00009 -0.00036 -0.00042 -0.00077 2.86953 R16 2.06299 0.00086 0.00003 0.00405 0.00408 2.06708 R17 2.06299 0.00086 0.00003 0.00405 0.00408 2.06708 R18 2.87030 0.00009 -0.00036 -0.00042 -0.00077 2.86953 R19 2.64757 -0.00339 0.00097 -0.00539 -0.00443 2.64314 R20 2.25913 0.00242 -0.00016 0.00216 0.00200 2.26113 R21 2.64757 -0.00339 0.00097 -0.00539 -0.00443 2.64314 R22 2.25913 0.00242 -0.00016 0.00216 0.00200 2.26113 A1 1.74628 0.00025 0.00047 0.00531 0.00579 1.75206 A2 1.83395 -0.00018 -0.00045 0.00127 0.00085 1.83480 A3 2.04961 -0.00014 0.00040 -0.00215 -0.00179 2.04782 A4 1.75728 -0.00037 -0.00003 -0.00516 -0.00518 1.75210 A5 2.06572 -0.00034 0.00057 -0.00408 -0.00350 2.06222 A6 1.97120 0.00070 -0.00096 0.00474 0.00375 1.97495 A7 1.87806 -0.00018 -0.00007 -0.00086 -0.00093 1.87712 A8 2.17100 0.00040 -0.00021 0.00226 0.00204 2.17303 A9 2.22849 -0.00021 0.00017 -0.00095 -0.00079 2.22771 A10 1.87806 -0.00018 -0.00007 -0.00086 -0.00093 1.87712 A11 2.22849 -0.00021 0.00017 -0.00095 -0.00079 2.22771 A12 2.17100 0.00040 -0.00021 0.00226 0.00204 2.17303 A13 1.74628 0.00025 0.00047 0.00531 0.00579 1.75206 A14 1.83395 -0.00018 -0.00045 0.00127 0.00085 1.83480 A15 2.04961 -0.00014 0.00040 -0.00215 -0.00179 2.04782 A16 1.75728 -0.00037 -0.00003 -0.00516 -0.00518 1.75210 A17 2.06572 -0.00034 0.00057 -0.00408 -0.00350 2.06222 A18 1.97120 0.00070 -0.00096 0.00474 0.00375 1.97495 A19 1.63779 -0.00005 -0.00001 -0.00091 -0.00096 1.63682 A20 1.99093 0.00016 -0.00005 0.00354 0.00350 1.99443 A21 1.96210 0.00000 -0.00019 -0.00239 -0.00259 1.95952 A22 1.99093 0.00016 -0.00005 0.00354 0.00350 1.99443 A23 1.96210 0.00000 -0.00019 -0.00239 -0.00259 1.95952 A24 1.90918 -0.00023 0.00040 -0.00130 -0.00090 1.90829 A25 1.79962 0.00042 -0.00011 0.00006 -0.00008 1.79954 A26 1.97275 -0.00009 -0.00102 -0.00500 -0.00612 1.96663 A27 1.95508 -0.00042 -0.00052 -0.00634 -0.00683 1.94825 A28 1.82785 -0.00093 0.00052 -0.00272 -0.00210 1.82575 A29 2.01392 -0.00013 0.00102 0.00292 0.00393 2.01785 A30 1.89203 0.00106 0.00016 0.01050 0.01060 1.90263 A31 1.79962 0.00042 -0.00011 0.00006 -0.00008 1.79954 A32 1.95508 -0.00042 -0.00052 -0.00634 -0.00683 1.94825 A33 1.97275 -0.00009 -0.00102 -0.00500 -0.00612 1.96663 A34 2.01392 -0.00013 0.00102 0.00292 0.00393 2.01785 A35 1.82785 -0.00093 0.00052 -0.00272 -0.00210 1.82575 A36 1.89203 0.00106 0.00016 0.01050 0.01060 1.90263 A37 1.90934 0.00172 -0.00028 0.00784 0.00653 1.91587 A38 2.25419 -0.00093 0.00012 -0.00197 -0.00337 2.25083 A39 2.11588 -0.00055 -0.00006 0.00218 0.00061 2.11649 A40 1.94955 -0.00151 0.00036 -0.00936 -0.00854 1.94102 A41 1.90934 0.00172 -0.00028 0.00784 0.00653 1.91587 A42 2.25419 -0.00093 0.00012 -0.00197 -0.00337 2.25083 A43 2.11588 -0.00055 -0.00006 0.00218 0.00061 2.11649 D1 -0.58359 0.00004 0.00033 0.00319 0.00353 -0.58006 D2 2.66448 -0.00007 0.00151 -0.00092 0.00059 2.66507 D3 1.23243 -0.00032 0.00035 -0.00027 0.00009 1.23252 D4 -1.80269 -0.00042 0.00152 -0.00438 -0.00285 -1.80553 D5 -2.84308 0.00036 -0.00104 0.00559 0.00453 -2.83855 D6 0.40499 0.00025 0.00014 0.00148 0.00160 0.40658 D7 0.87720 -0.00003 -0.00059 -0.00607 -0.00667 0.87053 D8 2.94604 0.00018 -0.00067 -0.00141 -0.00207 2.94397 D9 -1.15053 -0.00000 -0.00032 -0.00229 -0.00260 -1.15312 D10 -1.00070 0.00019 -0.00023 -0.00748 -0.00773 -1.00844 D11 1.06814 0.00040 -0.00031 -0.00282 -0.00313 1.06500 D12 -3.02843 0.00021 0.00004 -0.00370 -0.00366 -3.03209 D13 3.12622 -0.00022 0.00068 -0.00717 -0.00651 3.11970 D14 -1.08813 -0.00002 0.00060 -0.00250 -0.00192 -1.09004 D15 1.09849 -0.00020 0.00095 -0.00339 -0.00244 1.09605 D16 -1.17628 -0.00010 -0.00028 -0.00046 -0.00074 -1.17703 D17 0.99986 -0.00023 0.00060 -0.00044 0.00015 1.00001 D18 -3.13974 0.00079 -0.00039 0.00482 0.00434 -3.13539 D19 0.63155 0.00000 0.00009 0.00388 0.00398 0.63553 D20 2.80770 -0.00012 0.00097 0.00390 0.00487 2.81257 D21 -1.33190 0.00089 -0.00001 0.00916 0.00906 -1.32284 D22 2.85176 -0.00027 0.00024 -0.00194 -0.00170 2.85006 D23 -1.25528 -0.00039 0.00112 -0.00192 -0.00080 -1.25608 D24 0.88830 0.00062 0.00013 0.00334 0.00339 0.89170 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.03055 -0.00016 0.00125 -0.00454 -0.00328 -3.03383 D27 3.03055 0.00016 -0.00125 0.00454 0.00328 3.03383 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.58359 -0.00004 -0.00033 -0.00319 -0.00353 0.58006 D30 -1.23243 0.00032 -0.00035 0.00027 -0.00009 -1.23252 D31 2.84308 -0.00036 0.00104 -0.00559 -0.00453 2.83855 D32 -2.66448 0.00007 -0.00151 0.00092 -0.00059 -2.66507 D33 1.80269 0.00042 -0.00152 0.00438 0.00285 1.80553 D34 -0.40499 -0.00025 -0.00014 -0.00148 -0.00160 -0.40658 D35 -0.87720 0.00003 0.00059 0.00607 0.00667 -0.87053 D36 -2.94604 -0.00018 0.00067 0.00141 0.00207 -2.94397 D37 1.15053 0.00000 0.00032 0.00229 0.00260 1.15312 D38 1.00070 -0.00019 0.00023 0.00748 0.00773 1.00844 D39 -1.06814 -0.00040 0.00031 0.00282 0.00313 -1.06500 D40 3.02843 -0.00021 -0.00004 0.00370 0.00366 3.03209 D41 -3.12622 0.00022 -0.00068 0.00717 0.00651 -3.11970 D42 1.08813 0.00002 -0.00060 0.00250 0.00192 1.09004 D43 -1.09849 0.00020 -0.00095 0.00339 0.00244 -1.09605 D44 1.17628 0.00010 0.00028 0.00046 0.00074 1.17703 D45 3.13974 -0.00079 0.00039 -0.00482 -0.00434 3.13539 D46 -0.99986 0.00023 -0.00060 0.00044 -0.00015 -1.00001 D47 -0.63155 -0.00000 -0.00009 -0.00388 -0.00398 -0.63553 D48 1.33190 -0.00089 0.00001 -0.00916 -0.00906 1.32284 D49 -2.80770 0.00012 -0.00097 -0.00390 -0.00487 -2.81257 D50 -2.85176 0.00027 -0.00024 0.00194 0.00170 -2.85006 D51 -0.88830 -0.00062 -0.00013 -0.00334 -0.00339 -0.89170 D52 1.25528 0.00039 -0.00112 0.00192 0.00080 1.25608 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.13722 0.00031 0.00013 0.00619 0.00632 -2.13090 D55 2.06753 -0.00030 -0.00097 -0.00664 -0.00768 2.05986 D56 -2.06753 0.00030 0.00097 0.00664 0.00768 -2.05986 D57 2.07844 0.00060 0.00111 0.01282 0.01399 2.09243 D58 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D59 2.13722 -0.00031 -0.00013 -0.00619 -0.00632 2.13090 D60 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07844 -0.00060 -0.00111 -0.01282 -0.01399 -2.09243 D62 -1.92336 -0.00097 0.00745 -0.00819 -0.00081 -1.92417 D63 1.12435 0.00204 0.00104 0.09208 0.09302 1.21737 D64 0.02278 -0.00104 0.00716 -0.01190 -0.00479 0.01799 D65 3.07049 0.00198 0.00075 0.08838 0.08903 -3.12367 D66 2.18157 -0.00116 0.00874 -0.00436 0.00441 2.18598 D67 -1.05391 0.00186 0.00233 0.09592 0.09824 -0.95567 D68 1.92336 0.00097 -0.00745 0.00819 0.00081 1.92417 D69 -1.12435 -0.00204 -0.00104 -0.09208 -0.09302 -1.21737 D70 -0.02278 0.00104 -0.00716 0.01190 0.00479 -0.01799 D71 -3.07049 -0.00198 -0.00075 -0.08838 -0.08903 3.12367 D72 -2.18157 0.00116 -0.00874 0.00436 -0.00441 -2.18598 D73 1.05391 -0.00186 -0.00233 -0.09592 -0.09824 0.95567 D74 0.03926 -0.00183 0.01234 -0.02075 -0.00844 0.03081 D75 3.09573 0.00087 0.00653 0.06986 0.07662 -3.11083 D76 -0.03926 0.00183 -0.01234 0.02075 0.00844 -0.03081 D77 -3.09573 -0.00087 -0.00653 -0.06986 -0.07662 3.11083 Item Value Threshold Converged? Maximum Force 0.003394 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.098982 0.001800 NO RMS Displacement 0.014305 0.001200 NO Predicted change in Energy=-7.995613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007835 0.039646 0.015636 2 6 0 -0.008287 0.021762 1.539270 3 6 0 1.268677 0.021762 1.943598 4 6 0 2.145252 0.039646 0.697374 5 6 0 1.261687 0.881423 -0.252967 6 1 0 1.592976 0.876916 -1.299254 7 1 0 1.153643 1.914964 0.088264 8 6 0 1.973885 -1.391339 0.052550 9 6 0 0.503438 -1.391339 -0.413042 10 1 0 -0.124199 -2.184928 0.002646 11 6 0 0.579009 -1.558804 -1.920376 12 8 0 1.916983 -1.625290 -2.322542 13 6 0 2.779651 -1.558804 -1.223581 14 8 0 3.966137 -1.631614 -1.360160 15 8 0 -0.312641 -1.631614 -2.714961 16 1 0 2.247886 -2.184928 0.753726 17 1 0 3.190254 0.331666 0.823391 18 1 0 1.643258 -0.081263 2.957909 19 1 0 -0.898402 -0.081263 2.153136 20 1 0 -0.934924 0.331666 -0.482776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523739 0.000000 3 C 2.312323 1.339447 0.000000 4 C 2.258440 2.312323 1.523739 0.000000 5 C 1.546746 2.358806 2.358806 1.546746 0.000000 6 H 2.234402 3.369354 3.369354 2.234402 1.097492 7 H 2.207062 2.653246 2.653246 2.207062 1.093764 8 C 2.444646 2.852402 2.463785 1.578887 2.401253 9 C 1.578887 2.463785 2.852402 2.444646 2.401253 10 H 2.227653 2.691492 3.252211 3.252965 3.374689 11 C 2.578289 3.848669 4.231327 3.443948 3.033317 12 O 3.456011 4.618770 4.618770 3.456011 3.316046 13 C 3.443948 4.231327 3.848669 2.578289 3.033317 14 O 4.525304 5.190029 4.574360 3.215926 3.854255 15 O 3.215926 4.574360 5.190029 4.525304 3.854255 16 H 3.252965 3.252211 2.691492 2.227653 3.374689 17 H 3.311422 3.292292 2.245744 1.092330 2.275994 18 H 3.376047 2.179622 1.086163 2.318757 3.373734 19 H 2.318757 1.086163 2.179622 3.376047 3.373734 20 H 1.092330 2.245744 3.292292 3.311422 2.275994 6 7 8 9 10 6 H 0.000000 7 H 1.787670 0.000000 8 C 2.667855 3.406717 0.000000 9 C 2.667855 3.406717 1.542398 0.000000 10 H 3.744132 4.295268 2.243709 1.093850 0.000000 11 C 2.710472 4.053629 2.422016 1.518490 2.141156 12 O 2.722707 4.350641 2.387265 2.387265 3.144220 13 C 2.710472 4.053629 1.518490 2.422016 3.213722 14 O 3.453741 4.752502 2.454088 3.597923 4.346752 15 O 3.453741 4.752502 3.597923 2.454088 2.779759 16 H 3.744132 4.295268 1.093850 2.243709 2.488154 17 H 2.711866 2.682356 2.245550 3.422936 4.241752 18 H 4.363951 3.529803 3.204173 3.791939 4.035206 19 H 4.363951 3.529803 3.791939 3.204173 3.106349 20 H 2.711866 2.682356 3.422936 2.245550 2.688150 11 12 13 14 15 11 C 0.000000 12 O 1.398689 0.000000 13 C 2.308322 1.398689 0.000000 14 O 3.433917 2.263902 1.196539 0.000000 15 O 1.196539 2.263902 3.433917 4.488143 0.000000 16 H 3.213722 3.144220 2.141156 2.779759 4.346752 17 H 4.233289 3.917626 2.816481 3.037163 5.352072 18 H 5.207055 5.508367 4.578141 5.142478 6.197627 19 H 4.578141 5.508367 5.207055 6.197627 5.142478 20 H 2.816481 3.917626 4.233289 5.352072 3.037163 16 17 18 19 20 16 H 0.000000 17 H 2.688150 0.000000 18 H 3.106349 2.668309 0.000000 19 H 4.035206 4.319241 2.666026 0.000000 20 H 4.241752 4.327028 4.319241 2.668309 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 -0.325471 1.197225 1.129220 2 6 0 0.371000 2.472204 0.669723 3 6 0 0.371000 2.472204 -0.669723 4 6 0 -0.325471 1.197225 -1.129220 5 6 0 -1.368671 1.026874 -0.000000 6 1 0 -1.878924 0.055210 0.000000 7 1 0 -2.114025 1.827353 -0.000000 8 6 0 0.674903 0.029340 -0.771199 9 6 0 0.674903 0.029340 0.771199 10 1 0 1.650446 0.174974 1.244077 11 6 0 0.138830 -1.338790 1.154161 12 8 0 -0.171325 -2.065460 0.000000 13 6 0 0.138830 -1.338790 -1.154161 14 8 0 -0.025674 -1.804342 -2.244072 15 8 0 -0.025674 -1.804342 2.244072 16 1 0 1.650446 0.174974 -1.244077 17 1 0 -0.674964 1.161512 -2.163514 18 1 0 0.862128 3.178314 -1.333013 19 1 0 0.862128 3.178314 1.333013 20 1 0 -0.674964 1.161512 2.163514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5742811 1.0289986 0.7221727 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 713.5157629999 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= 9.22D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664019/Gau-26483.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000374 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') 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) = -573.426142788 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0091 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 -0.001416657 -0.000754935 -0.001103080 2 6 -0.001586520 0.000291984 -0.000279694 3 6 0.001458371 0.000291984 0.000684418 4 6 0.001793374 -0.000754935 -0.000086679 5 6 -0.000359767 0.002034985 0.001136228 6 1 -0.000294638 0.000533526 0.000930536 7 1 0.000168716 -0.000424421 -0.000532843 8 6 0.000953729 -0.000594122 0.000817308 9 6 -0.001250331 -0.000594122 0.000119431 10 1 0.000538309 0.000589602 -0.000584748 11 6 0.003490787 -0.002356931 -0.000049132 12 8 -0.000879777 0.001086370 0.002778543 13 6 -0.002826342 -0.002356931 -0.002049341 14 8 0.000917377 0.000857652 -0.000031753 15 8 -0.000731917 0.000857652 -0.000553973 16 1 -0.000103648 0.000589602 -0.000788013 17 1 -0.000988785 0.000134893 0.000079767 18 1 -0.000367356 0.000216626 -0.000733181 19 1 0.000722399 0.000216626 -0.000388129 20 1 0.000762677 0.000134893 0.000634337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490787 RMS 0.001138860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282777 RMS 0.000478729 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.70D-04 DEPred=-8.00D-04 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 1.4270D+00 7.7630D-01 Trust test= 7.13D-01 RLast= 2.59D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00471 0.00584 0.00948 0.01217 0.01623 Eigenvalues --- 0.01684 0.01911 0.02992 0.03038 0.03710 Eigenvalues --- 0.03732 0.04456 0.04514 0.04678 0.04864 Eigenvalues --- 0.05245 0.05344 0.05361 0.05697 0.06681 Eigenvalues --- 0.07482 0.07989 0.08253 0.09905 0.11474 Eigenvalues --- 0.11779 0.15741 0.15884 0.16915 0.21032 Eigenvalues --- 0.22987 0.23121 0.24542 0.25000 0.25140 Eigenvalues --- 0.25882 0.27780 0.28080 0.29786 0.30856 Eigenvalues --- 0.31535 0.31918 0.31952 0.31988 0.32028 Eigenvalues --- 0.32761 0.32926 0.33463 0.34578 0.45619 Eigenvalues --- 0.50549 0.51305 0.98034 0.99220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.90284088D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80917 0.16504 0.02579 Iteration 1 RMS(Cart)= 0.00574876 RMS(Int)= 0.00004798 Iteration 2 RMS(Cart)= 0.00003629 RMS(Int)= 0.00003773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003773 ClnCor: largest displacement from symmetrization is 8.78D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87945 -0.00036 0.00057 -0.00075 -0.00019 2.87926 R2 2.92293 0.00054 0.00084 0.00120 0.00204 2.92497 R3 2.98366 0.00102 -0.00113 0.00232 0.00120 2.98486 R4 2.06420 -0.00090 -0.00098 -0.00124 -0.00222 2.06198 R5 2.53119 0.00103 0.00012 0.00196 0.00206 2.53325 R6 2.05255 -0.00083 -0.00066 -0.00135 -0.00201 2.05054 R7 2.87945 -0.00036 0.00057 -0.00075 -0.00019 2.87926 R8 2.05255 -0.00083 -0.00066 -0.00135 -0.00201 2.05054 R9 2.92293 0.00054 0.00084 0.00120 0.00204 2.92497 R10 2.98366 0.00102 -0.00113 0.00232 0.00120 2.98486 R11 2.06420 -0.00090 -0.00098 -0.00124 -0.00222 2.06198 R12 2.07396 -0.00098 -0.00079 -0.00140 -0.00219 2.07177 R13 2.06691 -0.00058 -0.00062 -0.00101 -0.00164 2.06528 R14 2.91471 0.00049 0.00176 -0.00051 0.00125 2.91596 R15 2.86953 -0.00012 0.00030 0.00011 0.00041 2.86994 R16 2.06708 -0.00096 -0.00079 -0.00135 -0.00214 2.06493 R17 2.06708 -0.00096 -0.00079 -0.00135 -0.00214 2.06493 R18 2.86953 -0.00012 0.00030 0.00011 0.00041 2.86994 R19 2.64314 -0.00228 0.00043 -0.00543 -0.00499 2.63815 R20 2.26113 0.00086 -0.00032 0.00122 0.00091 2.26204 R21 2.64314 -0.00228 0.00043 -0.00543 -0.00499 2.63815 R22 2.26113 0.00086 -0.00032 0.00122 0.00091 2.26204 A1 1.75206 -0.00045 -0.00130 -0.00601 -0.00733 1.74473 A2 1.83480 -0.00005 0.00003 0.00090 0.00095 1.83575 A3 2.04782 0.00002 0.00017 -0.00195 -0.00181 2.04601 A4 1.75210 0.00048 0.00100 0.00525 0.00624 1.75834 A5 2.06222 -0.00016 0.00042 -0.00221 -0.00181 2.06041 A6 1.97495 0.00017 -0.00031 0.00438 0.00407 1.97903 A7 1.87712 0.00002 0.00021 0.00019 0.00039 1.87751 A8 2.17303 0.00009 -0.00030 0.00102 0.00072 2.17376 A9 2.22771 -0.00010 0.00008 -0.00075 -0.00067 2.22703 A10 1.87712 0.00002 0.00021 0.00019 0.00039 1.87751 A11 2.22771 -0.00010 0.00008 -0.00075 -0.00067 2.22703 A12 2.17303 0.00009 -0.00030 0.00102 0.00072 2.17376 A13 1.75206 -0.00045 -0.00130 -0.00601 -0.00733 1.74473 A14 1.83480 -0.00005 0.00003 0.00090 0.00095 1.83575 A15 2.04782 0.00002 0.00017 -0.00195 -0.00181 2.04601 A16 1.75210 0.00048 0.00100 0.00525 0.00624 1.75834 A17 2.06222 -0.00016 0.00042 -0.00221 -0.00181 2.06041 A18 1.97495 0.00017 -0.00031 0.00438 0.00407 1.97903 A19 1.63682 0.00006 0.00019 0.00039 0.00055 1.63738 A20 1.99443 -0.00022 -0.00065 0.00181 0.00117 1.99560 A21 1.95952 0.00035 0.00057 0.00031 0.00089 1.96041 A22 1.99443 -0.00022 -0.00065 0.00181 0.00117 1.99560 A23 1.95952 0.00035 0.00057 0.00031 0.00089 1.96041 A24 1.90829 -0.00026 0.00000 -0.00382 -0.00383 1.90446 A25 1.79954 -0.00001 0.00006 0.00034 0.00040 1.79994 A26 1.96663 0.00056 0.00160 0.00127 0.00287 1.96950 A27 1.94825 -0.00017 0.00152 -0.00129 0.00024 1.94849 A28 1.82575 -0.00055 0.00018 -0.00186 -0.00166 1.82409 A29 2.01785 0.00026 -0.00118 0.00068 -0.00050 2.01735 A30 1.90263 -0.00007 -0.00209 0.00087 -0.00122 1.90141 A31 1.79954 -0.00001 0.00006 0.00034 0.00040 1.79994 A32 1.94825 -0.00017 0.00152 -0.00129 0.00024 1.94849 A33 1.96663 0.00056 0.00160 0.00127 0.00287 1.96950 A34 2.01785 0.00026 -0.00118 0.00068 -0.00050 2.01735 A35 1.82575 -0.00055 0.00018 -0.00186 -0.00166 1.82409 A36 1.90263 -0.00007 -0.00209 0.00087 -0.00122 1.90141 A37 1.91587 0.00016 -0.00113 0.00244 0.00152 1.91740 A38 2.25083 -0.00026 0.00059 -0.00207 -0.00132 2.24950 A39 2.11649 0.00010 -0.00009 -0.00037 -0.00031 2.11618 A40 1.94102 0.00076 0.00148 -0.00122 0.00032 1.94134 A41 1.91587 0.00016 -0.00113 0.00244 0.00152 1.91740 A42 2.25083 -0.00026 0.00059 -0.00207 -0.00132 2.24950 A43 2.11649 0.00010 -0.00009 -0.00037 -0.00031 2.11618 D1 -0.58006 -0.00033 -0.00081 -0.00474 -0.00553 -0.58559 D2 2.66507 -0.00037 -0.00075 -0.00912 -0.00986 2.65521 D3 1.23252 0.00003 -0.00016 -0.00085 -0.00101 1.23151 D4 -1.80553 -0.00001 -0.00010 -0.00523 -0.00533 -1.81087 D5 -2.83855 0.00023 -0.00043 0.00436 0.00394 -2.83460 D6 0.40658 0.00019 -0.00036 -0.00002 -0.00038 0.40620 D7 0.87053 0.00063 0.00152 0.00876 0.01027 0.88080 D8 2.94397 0.00034 0.00068 0.01163 0.01229 2.95626 D9 -1.15312 0.00011 0.00063 0.00814 0.00876 -1.14436 D10 -1.00844 0.00067 0.00157 0.00800 0.00958 -0.99886 D11 1.06500 0.00039 0.00073 0.01088 0.01160 1.07661 D12 -3.03209 0.00016 0.00068 0.00739 0.00807 -3.02402 D13 3.11970 0.00018 0.00095 -0.00031 0.00066 3.12036 D14 -1.09004 -0.00011 0.00011 0.00256 0.00268 -1.08736 D15 1.09605 -0.00034 0.00006 -0.00093 -0.00085 1.09520 D16 -1.17703 -0.00000 0.00026 0.00067 0.00093 -1.17610 D17 1.00001 0.00021 -0.00028 0.00099 0.00071 1.00072 D18 -3.13539 0.00040 -0.00067 0.00211 0.00143 -3.13397 D19 0.63553 -0.00034 -0.00080 -0.00382 -0.00463 0.63090 D20 2.81257 -0.00013 -0.00134 -0.00349 -0.00485 2.80772 D21 -1.32284 0.00007 -0.00172 -0.00238 -0.00413 -1.32697 D22 2.85006 -0.00011 0.00022 -0.00056 -0.00033 2.84973 D23 -1.25608 0.00010 -0.00032 -0.00024 -0.00055 -1.25663 D24 0.89170 0.00030 -0.00070 0.00088 0.00017 0.89186 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.03383 -0.00005 0.00010 -0.00470 -0.00461 -3.03844 D27 3.03383 0.00005 -0.00010 0.00470 0.00461 3.03844 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.58006 0.00033 0.00081 0.00474 0.00553 0.58559 D30 -1.23252 -0.00003 0.00016 0.00085 0.00101 -1.23151 D31 2.83855 -0.00023 0.00043 -0.00436 -0.00394 2.83460 D32 -2.66507 0.00037 0.00075 0.00912 0.00986 -2.65521 D33 1.80553 0.00001 0.00010 0.00523 0.00533 1.81087 D34 -0.40658 -0.00019 0.00036 0.00002 0.00038 -0.40620 D35 -0.87053 -0.00063 -0.00152 -0.00876 -0.01027 -0.88080 D36 -2.94397 -0.00034 -0.00068 -0.01163 -0.01229 -2.95626 D37 1.15312 -0.00011 -0.00063 -0.00814 -0.00876 1.14436 D38 1.00844 -0.00067 -0.00157 -0.00800 -0.00958 0.99886 D39 -1.06500 -0.00039 -0.00073 -0.01088 -0.01160 -1.07661 D40 3.03209 -0.00016 -0.00068 -0.00739 -0.00807 3.02402 D41 -3.11970 -0.00018 -0.00095 0.00031 -0.00066 -3.12036 D42 1.09004 0.00011 -0.00011 -0.00256 -0.00268 1.08736 D43 -1.09605 0.00034 -0.00006 0.00093 0.00085 -1.09520 D44 1.17703 0.00000 -0.00026 -0.00067 -0.00093 1.17610 D45 3.13539 -0.00040 0.00067 -0.00211 -0.00143 3.13397 D46 -1.00001 -0.00021 0.00028 -0.00099 -0.00071 -1.00072 D47 -0.63553 0.00034 0.00080 0.00382 0.00463 -0.63090 D48 1.32284 -0.00007 0.00172 0.00238 0.00413 1.32697 D49 -2.81257 0.00013 0.00134 0.00349 0.00485 -2.80772 D50 -2.85006 0.00011 -0.00022 0.00056 0.00033 -2.84973 D51 -0.89170 -0.00030 0.00070 -0.00088 -0.00017 -0.89186 D52 1.25608 -0.00010 0.00032 0.00024 0.00055 1.25663 D53 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D54 -2.13090 0.00007 -0.00126 0.00097 -0.00029 -2.13119 D55 2.05986 0.00040 0.00188 0.00081 0.00268 2.06254 D56 -2.05986 -0.00040 -0.00188 -0.00081 -0.00268 -2.06254 D57 2.09243 -0.00033 -0.00314 0.00017 -0.00297 2.08946 D58 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D59 2.13090 -0.00007 0.00126 -0.00097 0.00029 2.13119 D60 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D61 -2.09243 0.00033 0.00314 -0.00017 0.00297 -2.08946 D62 -1.92417 0.00027 -0.00299 0.00115 -0.00183 -1.92600 D63 1.21737 -0.00039 -0.01819 0.00046 -0.01771 1.19965 D64 0.01799 0.00020 -0.00211 0.00110 -0.00101 0.01697 D65 -3.12367 -0.00046 -0.01731 0.00040 -0.01690 -3.14056 D66 2.18598 0.00014 -0.00453 0.00128 -0.00326 2.18273 D67 -0.95567 -0.00052 -0.01973 0.00058 -0.01914 -0.97481 D68 1.92417 -0.00027 0.00299 -0.00115 0.00183 1.92600 D69 -1.21737 0.00039 0.01819 -0.00046 0.01771 -1.19965 D70 -0.01799 -0.00020 0.00211 -0.00110 0.00101 -0.01697 D71 3.12367 0.00046 0.01731 -0.00040 0.01690 3.14056 D72 -2.18598 -0.00014 0.00453 -0.00128 0.00326 -2.18273 D73 0.95567 0.00052 0.01973 -0.00058 0.01914 0.97481 D74 0.03081 0.00036 -0.00360 0.00187 -0.00172 0.02910 D75 -3.11083 -0.00023 -0.01738 0.00124 -0.01618 -3.12701 D76 -0.03081 -0.00036 0.00360 -0.00187 0.00172 -0.02910 D77 3.11083 0.00023 0.01738 -0.00124 0.01618 3.12701 Item Value Threshold Converged? Maximum Force 0.002283 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.034678 0.001800 NO RMS Displacement 0.005752 0.001200 NO Predicted change in Energy=-9.551933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008125 0.037083 0.012969 2 6 0 -0.007997 0.022854 1.536542 3 6 0 1.270009 0.022854 1.941200 4 6 0 2.147025 0.037083 0.695360 5 6 0 1.259826 0.885869 -0.247089 6 1 0 1.590756 0.895267 -1.292242 7 1 0 1.149112 1.915385 0.102574 8 6 0 1.974500 -1.394986 0.051699 9 6 0 0.503425 -1.394986 -0.414092 10 1 0 -0.123338 -2.187443 0.002090 11 6 0 0.581321 -1.568127 -1.920883 12 8 0 1.916720 -1.638805 -2.321714 13 6 0 2.778051 -1.568127 -1.225326 14 8 0 3.965566 -1.627257 -1.363770 15 8 0 -0.310096 -1.627257 -2.717585 16 1 0 2.247502 -2.187443 0.752776 17 1 0 3.189821 0.332194 0.822255 18 1 0 1.643324 -0.074044 2.955445 19 1 0 -0.897038 -0.074044 2.151083 20 1 0 -0.933917 0.332194 -0.483455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523640 0.000000 3 C 2.313419 1.340540 0.000000 4 C 2.260604 2.313419 1.523640 0.000000 5 C 1.547827 2.352342 2.352342 1.547827 0.000000 6 H 2.235280 3.364392 3.364392 2.235280 1.096333 7 H 2.207996 2.641371 2.641371 2.207996 1.092898 8 C 2.446043 2.854001 2.465115 1.579521 2.408803 9 C 1.579521 2.465115 2.854001 2.446043 2.408803 10 H 2.227535 2.693188 3.253764 3.253258 3.379421 11 C 2.581459 3.851273 4.233343 3.445701 3.046974 12 O 3.458956 4.620799 4.620799 3.458956 3.333100 13 C 3.445701 4.233343 3.851273 2.581459 3.046974 14 O 4.522794 5.188822 4.572934 3.212030 3.857954 15 O 3.212030 4.572934 5.188822 4.522794 3.857954 16 H 3.253258 3.253764 2.693188 2.227535 3.379421 17 H 3.311932 3.291190 2.243525 1.091154 2.274848 18 H 3.376063 2.179343 1.085101 2.318199 3.365224 19 H 2.318199 1.085101 2.179343 3.376063 3.365224 20 H 1.091154 2.243525 3.291190 3.311932 2.274848 6 7 8 9 10 6 H 0.000000 7 H 1.783592 0.000000 8 C 2.683038 3.412098 0.000000 9 C 2.683038 3.412098 1.543057 0.000000 10 H 3.757195 4.296793 2.243073 1.092716 0.000000 11 C 2.735408 4.068368 2.421158 1.518705 2.139608 12 O 2.754557 4.370202 2.386603 2.386603 3.140526 13 C 2.735408 4.068368 1.518705 2.421158 3.210633 14 O 3.465251 4.757404 2.453945 3.597536 4.347243 15 O 3.465251 4.757404 3.597536 2.453945 2.783041 16 H 3.757195 4.296793 1.092716 2.243073 2.486848 17 H 2.710195 2.681218 2.248090 3.424679 4.242436 18 H 4.357197 3.512969 3.207227 3.794474 4.038546 19 H 4.357197 3.512969 3.794474 3.207227 3.111790 20 H 2.710195 2.681218 3.424679 2.248090 2.690978 11 12 13 14 15 11 C 0.000000 12 O 1.396049 0.000000 13 C 2.304218 1.396049 0.000000 14 O 3.430304 2.261760 1.197019 0.000000 15 O 1.197019 2.261760 3.430304 4.484875 0.000000 16 H 3.210633 3.140526 2.139608 2.783041 4.347243 17 H 4.235598 3.923030 2.823714 3.036434 5.349704 18 H 5.209482 5.511046 4.582437 5.144015 6.197708 19 H 4.582437 5.511046 5.209482 6.197708 5.144015 20 H 2.823714 3.923030 4.235598 5.349704 3.036434 16 17 18 19 20 16 H 0.000000 17 H 2.690978 0.000000 18 H 3.111790 2.665929 0.000000 19 H 4.038546 4.316622 2.664665 0.000000 20 H 4.242436 4.325516 4.316622 2.665929 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 -0.323030 1.196220 1.130302 2 6 0 0.372751 2.471264 0.670270 3 6 0 0.372751 2.471264 -0.670270 4 6 0 -0.323030 1.196220 -1.130302 5 6 0 -1.368711 1.038937 -0.000000 6 1 0 -1.892689 0.075925 0.000000 7 1 0 -2.104690 1.846873 -0.000000 8 6 0 0.676561 0.027038 -0.771529 9 6 0 0.676561 0.027038 0.771529 10 1 0 1.651504 0.171363 1.243424 11 6 0 0.142574 -1.342808 1.152109 12 8 0 -0.164424 -2.068996 0.000000 13 6 0 0.142574 -1.342808 -1.152109 14 8 0 -0.035950 -1.803426 -2.242438 15 8 0 -0.035950 -1.803426 2.242438 16 1 0 1.651504 0.171363 -1.243424 17 1 0 -0.674616 1.164013 -2.162758 18 1 0 0.860087 3.179517 -1.332333 19 1 0 0.860087 3.179517 1.332333 20 1 0 -0.674616 1.164013 2.162758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5752846 1.0275836 0.7218277 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 713.3761580425 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= 9.28D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664019/Gau-26483.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000801 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) = -573.426238441 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000332695 0.000015023 -0.000024853 2 6 -0.000208895 -0.000207905 0.000168041 3 6 0.000074107 -0.000207905 0.000257649 4 6 0.000286369 0.000015023 0.000171163 5 6 0.000170541 -0.000164555 -0.000538608 6 1 0.000032775 0.000011106 -0.000103511 7 1 0.000024245 -0.000155503 -0.000076571 8 6 0.000302662 0.000060625 0.000155337 9 6 -0.000336910 0.000060625 -0.000047172 10 1 0.000036725 0.000205139 -0.000093777 11 6 0.001490294 -0.000129239 -0.000520866 12 8 -0.000594603 0.000225321 0.001877896 13 6 -0.000918910 -0.000129239 -0.001283698 14 8 0.000472141 0.000060761 0.000159853 15 8 -0.000478102 0.000060761 -0.000141025 16 1 0.000023942 0.000205139 -0.000097825 17 1 -0.000170881 -0.000005031 0.000013538 18 1 -0.000131049 0.000042444 -0.000033239 19 1 0.000126297 0.000042444 0.000048246 20 1 0.000131948 -0.000005031 0.000109423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877896 RMS 0.000423033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039835 RMS 0.000180573 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 3 4 5 6 DE= -9.57D-05 DEPred=-9.55D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 1.4270D+00 2.0570D-01 Trust test= 1.00D+00 RLast= 6.86D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00470 0.00614 0.00949 0.01207 0.01628 Eigenvalues --- 0.01796 0.01909 0.02978 0.03027 0.03648 Eigenvalues --- 0.03753 0.04467 0.04502 0.04681 0.04835 Eigenvalues --- 0.05252 0.05363 0.05371 0.05664 0.06700 Eigenvalues --- 0.07568 0.07966 0.09090 0.09923 0.11471 Eigenvalues --- 0.11812 0.15762 0.15802 0.16939 0.20636 Eigenvalues --- 0.22857 0.23114 0.24561 0.24997 0.25142 Eigenvalues --- 0.27142 0.27776 0.28069 0.29782 0.31010 Eigenvalues --- 0.31426 0.31886 0.31918 0.31990 0.32028 Eigenvalues --- 0.32765 0.33065 0.33463 0.34519 0.39858 Eigenvalues --- 0.50546 0.50776 0.97296 0.99220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.94087274D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87170 0.08003 0.03287 0.01540 Iteration 1 RMS(Cart)= 0.00162758 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001377 ClnCor: largest displacement from symmetrization is 9.46D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87926 0.00026 0.00022 0.00016 0.00037 2.87963 R2 2.92497 0.00011 0.00002 0.00077 0.00079 2.92576 R3 2.98486 -0.00029 -0.00060 -0.00034 -0.00094 2.98392 R4 2.06198 -0.00016 0.00001 -0.00061 -0.00060 2.06138 R5 2.53325 0.00014 -0.00022 0.00030 0.00007 2.53333 R6 2.05054 -0.00008 0.00007 -0.00044 -0.00037 2.05018 R7 2.87926 0.00026 0.00022 0.00016 0.00037 2.87963 R8 2.05054 -0.00008 0.00007 -0.00044 -0.00037 2.05018 R9 2.92497 0.00011 0.00002 0.00077 0.00079 2.92576 R10 2.98486 -0.00029 -0.00060 -0.00034 -0.00094 2.98392 R11 2.06198 -0.00016 0.00001 -0.00061 -0.00060 2.06138 R12 2.07177 0.00011 0.00009 0.00003 0.00011 2.07188 R13 2.06528 -0.00017 0.00002 -0.00053 -0.00051 2.06477 R14 2.91596 0.00013 0.00037 0.00144 0.00181 2.91776 R15 2.86994 -0.00010 0.00008 -0.00029 -0.00021 2.86972 R16 2.06493 -0.00021 0.00007 -0.00077 -0.00070 2.06423 R17 2.06493 -0.00021 0.00007 -0.00077 -0.00070 2.06423 R18 2.86994 -0.00010 0.00008 -0.00029 -0.00021 2.86972 R19 2.63815 -0.00104 0.00061 -0.00356 -0.00295 2.63520 R20 2.26204 0.00045 -0.00017 0.00084 0.00066 2.26270 R21 2.63815 -0.00104 0.00061 -0.00356 -0.00295 2.63520 R22 2.26204 0.00045 -0.00017 0.00084 0.00066 2.26270 A1 1.74473 0.00013 0.00054 0.00054 0.00109 1.74582 A2 1.83575 -0.00003 -0.00005 0.00006 0.00002 1.83577 A3 2.04601 0.00001 0.00022 -0.00064 -0.00042 2.04559 A4 1.75834 -0.00016 -0.00054 -0.00107 -0.00161 1.75674 A5 2.06041 -0.00002 0.00026 -0.00064 -0.00037 2.06004 A6 1.97903 0.00006 -0.00046 0.00161 0.00115 1.98018 A7 1.87751 -0.00001 0.00001 0.00022 0.00023 1.87774 A8 2.17376 0.00012 -0.00014 0.00089 0.00075 2.17451 A9 2.22703 -0.00010 0.00008 -0.00085 -0.00077 2.22626 A10 1.87751 -0.00001 0.00001 0.00022 0.00023 1.87774 A11 2.22703 -0.00010 0.00008 -0.00085 -0.00077 2.22626 A12 2.17376 0.00012 -0.00014 0.00089 0.00075 2.17451 A13 1.74473 0.00013 0.00054 0.00054 0.00109 1.74582 A14 1.83575 -0.00003 -0.00005 0.00006 0.00002 1.83577 A15 2.04601 0.00001 0.00022 -0.00064 -0.00042 2.04559 A16 1.75834 -0.00016 -0.00054 -0.00107 -0.00161 1.75674 A17 2.06041 -0.00002 0.00026 -0.00064 -0.00037 2.06004 A18 1.97903 0.00006 -0.00046 0.00161 0.00115 1.98018 A19 1.63738 0.00003 -0.00002 0.00023 0.00020 1.63758 A20 1.99560 0.00007 -0.00031 0.00052 0.00022 1.99582 A21 1.96041 -0.00009 0.00006 0.00006 0.00012 1.96052 A22 1.99560 0.00007 -0.00031 0.00052 0.00022 1.99582 A23 1.96041 -0.00009 0.00006 0.00006 0.00012 1.96052 A24 1.90446 -0.00000 0.00043 -0.00114 -0.00071 1.90375 A25 1.79994 0.00004 -0.00002 0.00005 0.00003 1.79997 A26 1.96950 0.00003 0.00019 -0.00036 -0.00019 1.96932 A27 1.94849 -0.00006 0.00043 -0.00057 -0.00014 1.94835 A28 1.82409 -0.00013 0.00018 -0.00076 -0.00055 1.82354 A29 2.01735 0.00005 -0.00038 0.00109 0.00071 2.01805 A30 1.90141 0.00007 -0.00040 0.00051 0.00012 1.90153 A31 1.79994 0.00004 -0.00002 0.00005 0.00003 1.79997 A32 1.94849 -0.00006 0.00043 -0.00057 -0.00014 1.94835 A33 1.96950 0.00003 0.00019 -0.00036 -0.00019 1.96932 A34 2.01735 0.00005 -0.00038 0.00109 0.00071 2.01805 A35 1.82409 -0.00013 0.00018 -0.00076 -0.00055 1.82354 A36 1.90141 0.00007 -0.00040 0.00051 0.00012 1.90153 A37 1.91740 -0.00022 -0.00044 -0.00023 -0.00058 1.91681 A38 2.24950 -0.00014 0.00030 -0.00130 -0.00099 2.24851 A39 2.11618 0.00036 0.00003 0.00152 0.00155 2.11773 A40 1.94134 0.00071 0.00028 0.00198 0.00234 1.94368 A41 1.91740 -0.00022 -0.00044 -0.00023 -0.00058 1.91681 A42 2.24950 -0.00014 0.00030 -0.00130 -0.00099 2.24851 A43 2.11618 0.00036 0.00003 0.00152 0.00155 2.11773 D1 -0.58559 0.00012 0.00046 0.00077 0.00123 -0.58437 D2 2.65521 0.00007 0.00086 -0.00171 -0.00085 2.65436 D3 1.23151 -0.00002 0.00004 -0.00017 -0.00013 1.23138 D4 -1.81087 -0.00007 0.00044 -0.00265 -0.00221 -1.81308 D5 -2.83460 0.00003 -0.00046 0.00158 0.00111 -2.83349 D6 0.40620 -0.00001 -0.00006 -0.00091 -0.00097 0.40523 D7 0.88080 -0.00019 -0.00085 -0.00135 -0.00220 0.87860 D8 2.95626 -0.00006 -0.00131 -0.00046 -0.00176 2.95450 D9 -1.14436 -0.00008 -0.00092 -0.00154 -0.00246 -1.14682 D10 -0.99886 -0.00014 -0.00080 -0.00129 -0.00210 -1.00095 D11 1.07661 -0.00002 -0.00126 -0.00040 -0.00166 1.07495 D12 -3.02402 -0.00004 -0.00087 -0.00148 -0.00236 -3.02637 D13 3.12036 -0.00008 0.00006 -0.00216 -0.00211 3.11825 D14 -1.08736 0.00004 -0.00040 -0.00126 -0.00167 -1.08903 D15 1.09520 0.00002 -0.00001 -0.00235 -0.00237 1.09283 D16 -1.17610 -0.00001 -0.00001 0.00028 0.00027 -1.17583 D17 1.00072 0.00004 -0.00025 0.00132 0.00107 1.00179 D18 -3.13397 0.00011 -0.00030 0.00129 0.00098 -3.13299 D19 0.63090 0.00006 0.00038 0.00053 0.00091 0.63181 D20 2.80772 0.00011 0.00014 0.00156 0.00171 2.80943 D21 -1.32697 0.00018 0.00010 0.00154 0.00162 -1.32535 D22 2.84973 -0.00004 0.00006 -0.00007 -0.00000 2.84973 D23 -1.25663 0.00001 -0.00017 0.00096 0.00079 -1.25584 D24 0.89186 0.00008 -0.00022 0.00094 0.00070 0.89257 D25 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D26 -3.03844 -0.00006 0.00043 -0.00271 -0.00228 -3.04072 D27 3.03844 0.00006 -0.00043 0.00271 0.00228 3.04072 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.58559 -0.00012 -0.00046 -0.00077 -0.00123 0.58437 D30 -1.23151 0.00002 -0.00004 0.00017 0.00013 -1.23138 D31 2.83460 -0.00003 0.00046 -0.00158 -0.00111 2.83349 D32 -2.65521 -0.00007 -0.00086 0.00171 0.00085 -2.65436 D33 1.81087 0.00007 -0.00044 0.00265 0.00221 1.81308 D34 -0.40620 0.00001 0.00006 0.00091 0.00097 -0.40523 D35 -0.88080 0.00019 0.00085 0.00135 0.00220 -0.87860 D36 -2.95626 0.00006 0.00131 0.00046 0.00176 -2.95450 D37 1.14436 0.00008 0.00092 0.00154 0.00246 1.14682 D38 0.99886 0.00014 0.00080 0.00129 0.00210 1.00095 D39 -1.07661 0.00002 0.00126 0.00040 0.00166 -1.07495 D40 3.02402 0.00004 0.00087 0.00148 0.00236 3.02637 D41 -3.12036 0.00008 -0.00006 0.00216 0.00211 -3.11825 D42 1.08736 -0.00004 0.00040 0.00126 0.00167 1.08903 D43 -1.09520 -0.00002 0.00001 0.00235 0.00237 -1.09283 D44 1.17610 0.00001 0.00001 -0.00028 -0.00027 1.17583 D45 3.13397 -0.00011 0.00030 -0.00129 -0.00098 3.13299 D46 -1.00072 -0.00004 0.00025 -0.00132 -0.00107 -1.00179 D47 -0.63090 -0.00006 -0.00038 -0.00053 -0.00091 -0.63181 D48 1.32697 -0.00018 -0.00010 -0.00154 -0.00162 1.32535 D49 -2.80772 -0.00011 -0.00014 -0.00156 -0.00171 -2.80943 D50 -2.84973 0.00004 -0.00006 0.00007 0.00000 -2.84973 D51 -0.89186 -0.00008 0.00022 -0.00094 -0.00070 -0.89257 D52 1.25663 -0.00001 0.00017 -0.00096 -0.00079 1.25584 D53 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D54 -2.13119 0.00002 -0.00030 0.00005 -0.00025 -2.13144 D55 2.06254 -0.00000 0.00027 -0.00068 -0.00042 2.06212 D56 -2.06254 0.00000 -0.00027 0.00068 0.00042 -2.06212 D57 2.08946 0.00002 -0.00057 0.00073 0.00016 2.08962 D58 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D59 2.13119 -0.00002 0.00030 -0.00005 0.00025 2.13144 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.08946 -0.00002 0.00057 -0.00073 -0.00016 -2.08962 D62 -1.92600 0.00001 -0.00160 0.00057 -0.00104 -1.92704 D63 1.19965 -0.00003 -0.00248 -0.00015 -0.00263 1.19702 D64 0.01697 0.00000 -0.00144 0.00005 -0.00140 0.01558 D65 -3.14056 -0.00004 -0.00232 -0.00067 -0.00299 3.13964 D66 2.18273 0.00002 -0.00200 0.00118 -0.00082 2.18191 D67 -0.97481 -0.00002 -0.00287 0.00046 -0.00241 -0.97722 D68 1.92600 -0.00001 0.00160 -0.00057 0.00104 1.92704 D69 -1.19965 0.00003 0.00248 0.00015 0.00263 -1.19702 D70 -0.01697 -0.00000 0.00144 -0.00005 0.00140 -0.01558 D71 3.14056 0.00004 0.00232 0.00067 0.00299 -3.13964 D72 -2.18273 -0.00002 0.00200 -0.00118 0.00082 -2.18191 D73 0.97481 0.00002 0.00287 -0.00046 0.00241 0.97722 D74 0.02910 0.00002 -0.00248 0.00013 -0.00234 0.02676 D75 -3.12701 -0.00002 -0.00327 -0.00055 -0.00382 -3.13083 D76 -0.02910 -0.00002 0.00248 -0.00013 0.00234 -0.02676 D77 3.12701 0.00002 0.00327 0.00055 0.00382 3.13083 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.008129 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-9.689071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008650 0.036316 0.013263 2 6 0 -0.008172 0.021859 1.537032 3 6 0 1.269871 0.021859 1.941702 4 6 0 2.147285 0.036316 0.695903 5 6 0 1.260337 0.883729 -0.248701 6 1 0 1.591289 0.890999 -1.293925 7 1 0 1.150474 1.913959 0.098272 8 6 0 1.974887 -1.395141 0.052064 9 6 0 0.502898 -1.395141 -0.414016 10 1 0 -0.124129 -2.187369 0.001230 11 6 0 0.581666 -1.567289 -1.920762 12 8 0 1.916012 -1.639010 -2.319478 13 6 0 2.777699 -1.567289 -1.225425 14 8 0 3.965735 -1.623275 -1.363748 15 8 0 -0.310247 -1.623275 -2.717664 16 1 0 2.248645 -2.187369 0.752528 17 1 0 3.189391 0.332459 0.823319 18 1 0 1.642272 -0.073266 2.956241 19 1 0 -0.896636 -0.073266 2.152340 20 1 0 -0.934178 0.332459 -0.482338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523837 0.000000 3 C 2.313807 1.340579 0.000000 4 C 2.261427 2.313807 1.523837 0.000000 5 C 1.548245 2.353885 2.353885 1.548245 0.000000 6 H 2.235850 3.365709 3.365709 2.235850 1.096392 7 H 2.208243 2.644340 2.644340 2.208243 1.092627 8 C 2.446425 2.854039 2.464887 1.579025 2.407133 9 C 1.579025 2.464887 2.854039 2.446425 2.407133 10 H 2.226715 2.693107 3.254129 3.253717 3.377996 11 C 2.580789 3.850926 4.232923 3.445235 3.043660 12 O 3.457271 4.618835 4.618835 3.457271 3.329000 13 C 3.445235 4.232923 3.850926 2.580789 3.043660 14 O 4.521741 5.187767 4.571668 3.209854 3.853256 15 O 3.209854 4.571668 5.187767 4.521741 3.853256 16 H 3.253717 3.254129 2.693107 2.226715 3.377996 17 H 3.312304 3.290937 2.243170 1.090835 2.274726 18 H 3.376192 2.178800 1.084906 2.318658 3.366507 19 H 2.318658 1.084906 2.178800 3.376192 3.366507 20 H 1.090835 2.243170 3.290937 3.312304 2.274726 6 7 8 9 10 6 H 0.000000 7 H 1.782968 0.000000 8 C 2.680535 3.410562 0.000000 9 C 2.680535 3.410562 1.544015 0.000000 10 H 3.754522 4.295919 2.244121 1.092345 0.000000 11 C 2.730465 4.064372 2.421310 1.518592 2.139322 12 O 2.749208 4.365220 2.384775 2.384775 3.138242 13 C 2.730465 4.064372 1.518592 2.421310 3.210887 14 O 3.458966 4.751339 2.453578 3.597954 4.348374 15 O 3.458966 4.751339 3.597954 2.453578 2.783024 16 H 3.754522 4.295919 1.092345 2.244121 2.488876 17 H 2.710834 2.680302 2.248212 3.425324 4.243204 18 H 4.358476 3.515525 3.208151 3.795281 4.040012 19 H 4.358476 3.515525 3.795281 3.208151 3.113435 20 H 2.710834 2.680302 3.425324 2.248212 2.690641 11 12 13 14 15 11 C 0.000000 12 O 1.394489 0.000000 13 C 2.303488 1.394489 0.000000 14 O 3.430062 2.261644 1.197371 0.000000 15 O 1.197371 2.261644 3.430062 4.485211 0.000000 16 H 3.210887 3.138242 2.139322 2.783024 4.348374 17 H 4.235475 3.922417 2.824161 3.034941 5.348918 18 H 5.209812 5.509964 4.583409 5.144251 6.197423 19 H 4.583409 5.509964 5.209812 6.197423 5.144251 20 H 2.824161 3.922417 4.235475 5.348918 3.034941 16 17 18 19 20 16 H 0.000000 17 H 2.690641 0.000000 18 H 3.113435 2.665998 0.000000 19 H 4.040012 4.315846 2.663139 0.000000 20 H 4.243204 4.325339 4.315846 2.665998 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 -0.323004 1.195573 1.130714 2 6 0 0.371857 2.471214 0.670289 3 6 0 0.371857 2.471214 -0.670289 4 6 0 -0.323004 1.195573 -1.130714 5 6 0 -1.368329 1.034815 0.000000 6 1 0 -1.889588 0.070261 -0.000000 7 1 0 -2.106998 1.839925 0.000000 8 6 0 0.677012 0.027405 -0.772007 9 6 0 0.677012 0.027405 0.772007 10 1 0 1.651239 0.172006 1.244438 11 6 0 0.143291 -1.342655 1.151744 12 8 0 -0.161031 -2.067550 -0.000000 13 6 0 0.143291 -1.342655 -1.151744 14 8 0 -0.037609 -1.801994 -2.242605 15 8 0 -0.037609 -1.801994 2.242605 16 1 0 1.651239 0.172006 -1.244438 17 1 0 -0.675141 1.164153 -2.162670 18 1 0 0.857244 3.181234 -1.331569 19 1 0 0.857244 3.181234 1.331569 20 1 0 -0.675141 1.164153 2.162670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5752381 1.0285327 0.7222132 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 713.5091402793 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= 9.28D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664019/Gau-26483.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000250 Ang= -0.03 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) = -573.426248162 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 0.000139002 0.000033950 0.000055974 2 6 0.000108603 0.000030443 0.000023536 3 6 -0.000102357 0.000030443 -0.000043261 4 6 -0.000145887 0.000033950 -0.000034231 5 6 0.000004144 -0.000010944 -0.000013087 6 1 0.000009164 -0.000025772 -0.000028943 7 1 -0.000012145 0.000039989 0.000038356 8 6 -0.000010080 -0.000003200 0.000078788 9 6 -0.000037104 -0.000003200 0.000070231 10 1 -0.000020011 -0.000028683 0.000038912 11 6 0.000411131 0.000044154 -0.000177213 12 8 -0.000104882 0.000022717 0.000331240 13 6 -0.000234209 0.000044154 -0.000381548 14 8 -0.000048663 -0.000031230 -0.000032377 15 8 0.000058430 -0.000031230 0.000001531 16 1 -0.000006032 -0.000028683 0.000043338 17 1 0.000049179 -0.000034959 -0.000019518 18 1 0.000000342 -0.000023470 0.000051015 19 1 -0.000029642 -0.000023470 0.000041521 20 1 -0.000028983 -0.000034959 -0.000044266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411131 RMS 0.000103773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346336 RMS 0.000052213 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 3 4 5 6 7 DE= -9.72D-06 DEPred=-9.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.4270D+00 4.9713D-02 Trust test= 1.00D+00 RLast= 1.66D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00470 0.00607 0.00950 0.01218 0.01627 Eigenvalues --- 0.01817 0.01907 0.02980 0.03018 0.03673 Eigenvalues --- 0.03752 0.04464 0.04565 0.04820 0.04834 Eigenvalues --- 0.05253 0.05347 0.05374 0.05734 0.06703 Eigenvalues --- 0.07456 0.07967 0.09261 0.09979 0.11477 Eigenvalues --- 0.11820 0.15541 0.15772 0.16938 0.19738 Eigenvalues --- 0.22819 0.23119 0.24558 0.24996 0.25391 Eigenvalues --- 0.27308 0.27778 0.28104 0.29781 0.31293 Eigenvalues --- 0.31706 0.31918 0.31986 0.32028 0.32547 Eigenvalues --- 0.32824 0.33068 0.33463 0.33978 0.35123 Eigenvalues --- 0.50552 0.51213 0.98299 0.99220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.51745884D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99876 0.00402 0.00497 -0.00422 -0.00354 Iteration 1 RMS(Cart)= 0.00028969 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000316 ClnCor: largest displacement from symmetrization is 4.58D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87963 0.00004 -0.00004 0.00010 0.00007 2.87970 R2 2.92576 -0.00005 -0.00005 -0.00000 -0.00005 2.92571 R3 2.98392 0.00000 0.00010 -0.00007 0.00003 2.98395 R4 2.06138 0.00004 0.00004 0.00004 0.00008 2.06146 R5 2.53333 -0.00008 -0.00000 -0.00016 -0.00016 2.53317 R6 2.05018 0.00005 0.00003 0.00010 0.00013 2.05031 R7 2.87963 0.00004 -0.00004 0.00010 0.00007 2.87970 R8 2.05018 0.00005 0.00003 0.00010 0.00013 2.05031 R9 2.92576 -0.00005 -0.00005 -0.00000 -0.00005 2.92571 R10 2.98392 0.00000 0.00010 -0.00007 0.00003 2.98395 R11 2.06138 0.00004 0.00004 0.00004 0.00008 2.06146 R12 2.07188 0.00003 0.00002 0.00007 0.00010 2.07198 R13 2.06477 0.00005 0.00003 0.00013 0.00016 2.06493 R14 2.91776 -0.00013 -0.00009 0.00001 -0.00008 2.91768 R15 2.86972 0.00010 -0.00003 0.00038 0.00035 2.87008 R16 2.06423 0.00005 0.00003 0.00007 0.00009 2.06433 R17 2.06423 0.00005 0.00003 0.00007 0.00009 2.06433 R18 2.86972 0.00010 -0.00003 0.00038 0.00035 2.87008 R19 2.63520 -0.00035 0.00001 -0.00124 -0.00123 2.63398 R20 2.26270 -0.00004 0.00001 0.00005 0.00006 2.26276 R21 2.63520 -0.00035 0.00001 -0.00124 -0.00123 2.63398 R22 2.26270 -0.00004 0.00001 0.00005 0.00006 2.26276 A1 1.74582 0.00001 0.00005 0.00005 0.00010 1.74592 A2 1.83577 -0.00000 -0.00002 0.00018 0.00016 1.83593 A3 2.04559 0.00001 0.00000 0.00007 0.00007 2.04566 A4 1.75674 0.00001 -0.00002 0.00017 0.00014 1.75688 A5 2.06004 -0.00001 0.00000 0.00001 0.00001 2.06005 A6 1.98018 -0.00002 -0.00002 -0.00041 -0.00042 1.97975 A7 1.87774 -0.00001 -0.00001 -0.00008 -0.00009 1.87765 A8 2.17451 0.00002 0.00000 0.00022 0.00022 2.17473 A9 2.22626 -0.00001 0.00000 -0.00019 -0.00018 2.22608 A10 1.87774 -0.00001 -0.00001 -0.00008 -0.00009 1.87765 A11 2.22626 -0.00001 0.00000 -0.00019 -0.00018 2.22608 A12 2.17451 0.00002 0.00000 0.00022 0.00022 2.17473 A13 1.74582 0.00001 0.00005 0.00005 0.00010 1.74592 A14 1.83577 -0.00000 -0.00002 0.00018 0.00016 1.83593 A15 2.04559 0.00001 0.00000 0.00007 0.00007 2.04566 A16 1.75674 0.00001 -0.00002 0.00017 0.00014 1.75688 A17 2.06004 -0.00001 0.00000 0.00001 0.00001 2.06005 A18 1.98018 -0.00002 -0.00002 -0.00041 -0.00042 1.97975 A19 1.63758 -0.00002 -0.00001 -0.00026 -0.00027 1.63731 A20 1.99582 -0.00001 0.00003 -0.00003 -0.00001 1.99581 A21 1.96052 0.00001 -0.00003 0.00006 0.00003 1.96055 A22 1.99582 -0.00001 0.00003 -0.00003 -0.00001 1.99581 A23 1.96052 0.00001 -0.00003 0.00006 0.00003 1.96055 A24 1.90375 0.00001 0.00001 0.00016 0.00017 1.90392 A25 1.79997 0.00000 -0.00001 -0.00009 -0.00009 1.79987 A26 1.96932 0.00004 -0.00010 -0.00001 -0.00010 1.96921 A27 1.94835 -0.00001 -0.00008 0.00010 0.00002 1.94837 A28 1.82354 -0.00007 0.00001 -0.00034 -0.00034 1.82320 A29 2.01805 0.00001 0.00009 0.00002 0.00011 2.01816 A30 1.90153 0.00004 0.00009 0.00027 0.00035 1.90188 A31 1.79997 0.00000 -0.00001 -0.00009 -0.00009 1.79987 A32 1.94835 -0.00001 -0.00008 0.00010 0.00002 1.94837 A33 1.96932 0.00004 -0.00010 -0.00001 -0.00010 1.96921 A34 2.01805 0.00001 0.00009 0.00002 0.00011 2.01816 A35 1.82354 -0.00007 0.00001 -0.00034 -0.00034 1.82320 A36 1.90153 0.00004 0.00009 0.00027 0.00035 1.90188 A37 1.91681 0.00005 0.00004 0.00023 0.00025 1.91707 A38 2.24851 0.00002 -0.00002 -0.00010 -0.00012 2.24839 A39 2.11773 -0.00007 -0.00000 -0.00013 -0.00013 2.11760 A40 1.94368 0.00005 -0.00005 0.00023 0.00016 1.94384 A41 1.91681 0.00005 0.00004 0.00023 0.00025 1.91707 A42 2.24851 0.00002 -0.00002 -0.00010 -0.00012 2.24839 A43 2.11773 -0.00007 -0.00000 -0.00013 -0.00013 2.11760 D1 -0.58437 -0.00001 0.00003 -0.00019 -0.00016 -0.58452 D2 2.65436 0.00000 0.00007 0.00028 0.00035 2.65470 D3 1.23138 -0.00000 0.00002 0.00005 0.00007 1.23145 D4 -1.81308 0.00001 0.00005 0.00052 0.00057 -1.81251 D5 -2.83349 -0.00002 -0.00002 -0.00029 -0.00031 -2.83380 D6 0.40523 -0.00000 0.00002 0.00018 0.00020 0.40543 D7 0.87860 0.00001 -0.00005 0.00020 0.00015 0.87875 D8 2.95450 -0.00001 -0.00002 0.00001 -0.00001 2.95449 D9 -1.14682 0.00000 -0.00001 0.00025 0.00024 -1.14658 D10 -1.00095 0.00001 -0.00004 -0.00003 -0.00008 -1.00103 D11 1.07495 -0.00002 -0.00001 -0.00023 -0.00024 1.07471 D12 -3.02637 0.00000 -0.00000 0.00001 0.00001 -3.02636 D13 3.11825 0.00003 -0.00001 0.00035 0.00034 3.11860 D14 -1.08903 0.00001 0.00003 0.00015 0.00018 -1.08885 D15 1.09283 0.00003 0.00004 0.00040 0.00043 1.09327 D16 -1.17583 -0.00001 -0.00002 -0.00005 -0.00007 -1.17590 D17 1.00179 -0.00000 0.00004 -0.00003 0.00001 1.00180 D18 -3.13299 0.00006 0.00001 0.00040 0.00041 -3.13257 D19 0.63181 0.00000 0.00002 0.00010 0.00012 0.63193 D20 2.80943 0.00001 0.00008 0.00013 0.00021 2.80964 D21 -1.32535 0.00007 0.00006 0.00055 0.00061 -1.32474 D22 2.84973 -0.00001 -0.00000 0.00001 0.00000 2.84973 D23 -1.25584 -0.00001 0.00006 0.00003 0.00009 -1.25575 D24 0.89257 0.00006 0.00003 0.00046 0.00049 0.89306 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.04072 0.00001 0.00004 0.00046 0.00049 -3.04022 D27 3.04072 -0.00001 -0.00004 -0.00046 -0.00049 3.04022 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.58437 0.00001 -0.00003 0.00019 0.00016 0.58452 D30 -1.23138 0.00000 -0.00002 -0.00005 -0.00007 -1.23145 D31 2.83349 0.00002 0.00002 0.00029 0.00031 2.83380 D32 -2.65436 -0.00000 -0.00007 -0.00028 -0.00035 -2.65470 D33 1.81308 -0.00001 -0.00005 -0.00052 -0.00057 1.81251 D34 -0.40523 0.00000 -0.00002 -0.00018 -0.00020 -0.40543 D35 -0.87860 -0.00001 0.00005 -0.00020 -0.00015 -0.87875 D36 -2.95450 0.00001 0.00002 -0.00001 0.00001 -2.95449 D37 1.14682 -0.00000 0.00001 -0.00025 -0.00024 1.14658 D38 1.00095 -0.00001 0.00004 0.00003 0.00008 1.00103 D39 -1.07495 0.00002 0.00001 0.00023 0.00024 -1.07471 D40 3.02637 -0.00000 0.00000 -0.00001 -0.00001 3.02636 D41 -3.11825 -0.00003 0.00001 -0.00035 -0.00034 -3.11860 D42 1.08903 -0.00001 -0.00003 -0.00015 -0.00018 1.08885 D43 -1.09283 -0.00003 -0.00004 -0.00040 -0.00043 -1.09327 D44 1.17583 0.00001 0.00002 0.00005 0.00007 1.17590 D45 3.13299 -0.00006 -0.00001 -0.00040 -0.00041 3.13257 D46 -1.00179 0.00000 -0.00004 0.00003 -0.00001 -1.00180 D47 -0.63181 -0.00000 -0.00002 -0.00010 -0.00012 -0.63193 D48 1.32535 -0.00007 -0.00006 -0.00055 -0.00061 1.32474 D49 -2.80943 -0.00001 -0.00008 -0.00013 -0.00021 -2.80964 D50 -2.84973 0.00001 0.00000 -0.00001 -0.00000 -2.84973 D51 -0.89257 -0.00006 -0.00003 -0.00046 -0.00049 -0.89306 D52 1.25584 0.00001 -0.00006 -0.00003 -0.00009 1.25575 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -2.13144 0.00001 0.00006 -0.00008 -0.00002 -2.13147 D55 2.06212 0.00001 -0.00011 -0.00018 -0.00029 2.06183 D56 -2.06212 -0.00001 0.00011 0.00018 0.00029 -2.06183 D57 2.08962 -0.00000 0.00016 0.00010 0.00027 2.08989 D58 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D59 2.13144 -0.00001 -0.00006 0.00008 0.00002 2.13147 D60 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D61 -2.08962 0.00000 -0.00016 -0.00010 -0.00027 -2.08989 D62 -1.92704 0.00002 0.00042 0.00023 0.00065 -1.92639 D63 1.19702 0.00003 0.00074 0.00023 0.00096 1.19798 D64 0.01558 -0.00000 0.00038 -0.00006 0.00031 0.01589 D65 3.13964 0.00001 0.00069 -0.00007 0.00062 3.14026 D66 2.18191 -0.00002 0.00053 -0.00010 0.00044 2.18234 D67 -0.97722 -0.00000 0.00085 -0.00010 0.00075 -0.97647 D68 1.92704 -0.00002 -0.00042 -0.00023 -0.00065 1.92639 D69 -1.19702 -0.00003 -0.00074 -0.00023 -0.00096 -1.19798 D70 -0.01558 0.00000 -0.00038 0.00006 -0.00031 -0.01589 D71 -3.13964 -0.00001 -0.00069 0.00007 -0.00062 -3.14026 D72 -2.18191 0.00002 -0.00053 0.00010 -0.00044 -2.18234 D73 0.97722 0.00000 -0.00085 0.00010 -0.00075 0.97647 D74 0.02676 -0.00001 0.00065 -0.00010 0.00054 0.02730 D75 -3.13083 0.00001 0.00093 -0.00011 0.00083 -3.13000 D76 -0.02676 0.00001 -0.00065 0.00010 -0.00054 -0.02730 D77 3.13083 -0.00001 -0.00093 0.00011 -0.00083 3.13000 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001496 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-7.585648D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5238 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5482 -DE/DX = 0.0 ! ! R3 R(1,9) 1.579 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3406 -DE/DX = -0.0001 ! ! R6 R(2,19) 1.0849 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5238 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5482 -DE/DX = 0.0 ! ! R10 R(4,8) 1.579 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0908 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0926 -DE/DX = 0.0001 ! ! R14 R(8,9) 1.544 -DE/DX = -0.0001 ! ! R15 R(8,13) 1.5186 -DE/DX = 0.0001 ! ! R16 R(8,16) 1.0923 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R18 R(9,11) 1.5186 -DE/DX = 0.0001 ! ! R19 R(11,12) 1.3945 -DE/DX = -0.0003 ! ! R20 R(11,15) 1.1974 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3945 -DE/DX = -0.0003 ! ! R22 R(13,14) 1.1974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.028 -DE/DX = 0.0 ! ! A2 A(2,1,9) 105.1817 -DE/DX = 0.0 ! ! A3 A(2,1,20) 117.2036 -DE/DX = 0.0 ! ! A4 A(5,1,9) 100.6536 -DE/DX = 0.0 ! ! A5 A(5,1,20) 118.0314 -DE/DX = 0.0 ! ! A6 A(9,1,20) 113.4557 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.5867 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.5902 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.5553 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.5867 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.5553 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.5902 -DE/DX = 0.0 ! ! A13 A(3,4,5) 100.028 -DE/DX = 0.0 ! ! A14 A(3,4,8) 105.1817 -DE/DX = 0.0 ! ! A15 A(3,4,17) 117.2036 -DE/DX = 0.0 ! ! A16 A(5,4,8) 100.6536 -DE/DX = 0.0 ! ! A17 A(5,4,17) 118.0314 -DE/DX = 0.0 ! ! A18 A(8,4,17) 113.4557 -DE/DX = 0.0 ! ! A19 A(1,5,4) 93.8264 -DE/DX = 0.0 ! ! A20 A(1,5,6) 114.3521 -DE/DX = 0.0 ! ! A21 A(1,5,7) 112.3297 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.3521 -DE/DX = 0.0 ! ! A23 A(4,5,7) 112.3297 -DE/DX = 0.0 ! ! A24 A(6,5,7) 109.0769 -DE/DX = 0.0 ! ! A25 A(4,8,9) 103.1305 -DE/DX = 0.0 ! ! A26 A(4,8,13) 112.8336 -DE/DX = 0.0 ! ! A27 A(4,8,16) 111.6323 -DE/DX = 0.0 ! ! A28 A(9,8,13) 104.481 -DE/DX = -0.0001 ! ! A29 A(9,8,16) 115.6258 -DE/DX = 0.0 ! ! A30 A(13,8,16) 108.9495 -DE/DX = 0.0 ! ! A31 A(1,9,8) 103.1305 -DE/DX = 0.0 ! ! A32 A(1,9,10) 111.6323 -DE/DX = 0.0 ! ! A33 A(1,9,11) 112.8336 -DE/DX = 0.0 ! ! A34 A(8,9,10) 115.6258 -DE/DX = 0.0 ! ! A35 A(8,9,11) 104.481 -DE/DX = -0.0001 ! ! A36 A(10,9,11) 108.9495 -DE/DX = 0.0 ! ! A37 A(9,11,12) 109.8254 -DE/DX = 0.0 ! ! A38 A(9,11,15) 128.8302 -DE/DX = 0.0 ! ! A39 A(12,11,15) 121.3368 -DE/DX = -0.0001 ! ! A40 A(11,12,13) 111.3649 -DE/DX = 0.0001 ! ! A41 A(8,13,12) 109.8254 -DE/DX = 0.0 ! ! A42 A(8,13,14) 128.8302 -DE/DX = 0.0 ! ! A43 A(12,13,14) 121.3368 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) -33.4817 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) 152.0834 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 70.5531 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) -103.8819 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -162.3471 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) 23.218 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 50.3401 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 169.2802 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -65.708 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) -57.3503 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) 61.5899 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -173.3984 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) 178.6628 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -62.397 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 62.6147 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) -67.3701 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) 57.3984 -DE/DX = 0.0 ! ! D18 D(2,1,9,11) -179.5071 -DE/DX = 0.0001 ! ! D19 D(5,1,9,8) 36.2 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) 160.9685 -DE/DX = 0.0 ! ! D21 D(5,1,9,11) -75.9369 -DE/DX = 0.0001 ! ! D22 D(20,1,9,8) 163.2774 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) -71.9542 -DE/DX = 0.0 ! ! D24 D(20,1,9,11) 51.1404 -DE/DX = 0.0001 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) -174.2203 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) 174.2203 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 33.4817 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) -70.5531 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) 162.3471 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -152.0834 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) 103.8819 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) -23.218 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) -50.3401 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -169.2802 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 65.708 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) 57.3503 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -61.5899 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 173.3984 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) -178.6628 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 62.397 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -62.6147 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) 67.3701 -DE/DX = 0.0 ! ! D45 D(3,4,8,13) 179.5071 -DE/DX = -0.0001 ! ! D46 D(3,4,8,16) -57.3984 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) -36.2 -DE/DX = 0.0 ! ! D48 D(5,4,8,13) 75.9369 -DE/DX = -0.0001 ! ! D49 D(5,4,8,16) -160.9685 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) -163.2774 -DE/DX = 0.0 ! ! D51 D(17,4,8,13) -51.1404 -DE/DX = -0.0001 ! ! D52 D(17,4,8,16) 71.9542 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) -122.1228 -DE/DX = 0.0 ! ! D55 D(4,8,9,11) 118.1507 -DE/DX = 0.0 ! ! D56 D(13,8,9,1) -118.1507 -DE/DX = 0.0 ! ! D57 D(13,8,9,10) 119.7265 -DE/DX = 0.0 ! ! D58 D(13,8,9,11) 0.0 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) 122.1228 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) 0.0 -DE/DX = 0.0 ! ! D61 D(16,8,9,11) -119.7265 -DE/DX = 0.0 ! ! D62 D(4,8,13,12) -110.4114 -DE/DX = 0.0 ! ! D63 D(4,8,13,14) 68.584 -DE/DX = 0.0 ! ! D64 D(9,8,13,12) 0.8925 -DE/DX = 0.0 ! ! D65 D(9,8,13,14) 179.8879 -DE/DX = 0.0 ! ! D66 D(16,8,13,12) 125.0141 -DE/DX = 0.0 ! ! D67 D(16,8,13,14) -55.9906 -DE/DX = 0.0 ! ! D68 D(1,9,11,12) 110.4114 -DE/DX = 0.0 ! ! D69 D(1,9,11,15) -68.584 -DE/DX = 0.0 ! ! D70 D(8,9,11,12) -0.8925 -DE/DX = 0.0 ! ! D71 D(8,9,11,15) -179.8879 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) -125.0141 -DE/DX = 0.0 ! ! D73 D(10,9,11,15) 55.9906 -DE/DX = 0.0 ! ! D74 D(9,11,12,13) 1.533 -DE/DX = 0.0 ! ! D75 D(15,11,12,13) -179.3833 -DE/DX = 0.0 ! ! D76 D(11,12,13,8) -1.533 -DE/DX = 0.0 ! ! D77 D(11,12,13,14) 179.3833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008650 0.036316 0.013263 2 6 0 -0.008172 0.021859 1.537032 3 6 0 1.269871 0.021859 1.941702 4 6 0 2.147285 0.036316 0.695903 5 6 0 1.260337 0.883729 -0.248701 6 1 0 1.591289 0.890999 -1.293925 7 1 0 1.150474 1.913959 0.098272 8 6 0 1.974887 -1.395141 0.052064 9 6 0 0.502898 -1.395141 -0.414016 10 1 0 -0.124129 -2.187369 0.001230 11 6 0 0.581666 -1.567289 -1.920762 12 8 0 1.916012 -1.639010 -2.319478 13 6 0 2.777699 -1.567289 -1.225425 14 8 0 3.965735 -1.623275 -1.363748 15 8 0 -0.310247 -1.623275 -2.717664 16 1 0 2.248645 -2.187369 0.752528 17 1 0 3.189391 0.332459 0.823319 18 1 0 1.642272 -0.073266 2.956241 19 1 0 -0.896636 -0.073266 2.152340 20 1 0 -0.934178 0.332459 -0.482338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523837 0.000000 3 C 2.313807 1.340579 0.000000 4 C 2.261427 2.313807 1.523837 0.000000 5 C 1.548245 2.353885 2.353885 1.548245 0.000000 6 H 2.235850 3.365709 3.365709 2.235850 1.096392 7 H 2.208243 2.644340 2.644340 2.208243 1.092627 8 C 2.446425 2.854039 2.464887 1.579025 2.407133 9 C 1.579025 2.464887 2.854039 2.446425 2.407133 10 H 2.226715 2.693107 3.254129 3.253717 3.377996 11 C 2.580789 3.850926 4.232923 3.445235 3.043660 12 O 3.457271 4.618835 4.618835 3.457271 3.329000 13 C 3.445235 4.232923 3.850926 2.580789 3.043660 14 O 4.521741 5.187767 4.571668 3.209854 3.853256 15 O 3.209854 4.571668 5.187767 4.521741 3.853256 16 H 3.253717 3.254129 2.693107 2.226715 3.377996 17 H 3.312304 3.290937 2.243170 1.090835 2.274726 18 H 3.376192 2.178800 1.084906 2.318658 3.366507 19 H 2.318658 1.084906 2.178800 3.376192 3.366507 20 H 1.090835 2.243170 3.290937 3.312304 2.274726 6 7 8 9 10 6 H 0.000000 7 H 1.782968 0.000000 8 C 2.680535 3.410562 0.000000 9 C 2.680535 3.410562 1.544015 0.000000 10 H 3.754522 4.295919 2.244121 1.092345 0.000000 11 C 2.730465 4.064372 2.421310 1.518592 2.139322 12 O 2.749208 4.365220 2.384775 2.384775 3.138242 13 C 2.730465 4.064372 1.518592 2.421310 3.210887 14 O 3.458966 4.751339 2.453578 3.597954 4.348374 15 O 3.458966 4.751339 3.597954 2.453578 2.783024 16 H 3.754522 4.295919 1.092345 2.244121 2.488876 17 H 2.710834 2.680302 2.248212 3.425324 4.243204 18 H 4.358476 3.515525 3.208151 3.795281 4.040012 19 H 4.358476 3.515525 3.795281 3.208151 3.113435 20 H 2.710834 2.680302 3.425324 2.248212 2.690641 11 12 13 14 15 11 C 0.000000 12 O 1.394489 0.000000 13 C 2.303488 1.394489 0.000000 14 O 3.430062 2.261644 1.197371 0.000000 15 O 1.197371 2.261644 3.430062 4.485211 0.000000 16 H 3.210887 3.138242 2.139322 2.783024 4.348374 17 H 4.235475 3.922417 2.824161 3.034941 5.348918 18 H 5.209812 5.509964 4.583409 5.144251 6.197423 19 H 4.583409 5.509964 5.209812 6.197423 5.144251 20 H 2.824161 3.922417 4.235475 5.348918 3.034941 16 17 18 19 20 16 H 0.000000 17 H 2.690641 0.000000 18 H 3.113435 2.665998 0.000000 19 H 4.040012 4.315846 2.663139 0.000000 20 H 4.243204 4.325339 4.315846 2.665998 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 -0.323004 1.195573 1.130714 2 6 0 0.371857 2.471214 0.670289 3 6 0 0.371857 2.471214 -0.670289 4 6 0 -0.323004 1.195573 -1.130714 5 6 0 -1.368329 1.034815 -0.000000 6 1 0 -1.889588 0.070261 0.000000 7 1 0 -2.106998 1.839925 -0.000000 8 6 0 0.677012 0.027405 -0.772007 9 6 0 0.677012 0.027405 0.772007 10 1 0 1.651239 0.172006 1.244438 11 6 0 0.143291 -1.342655 1.151744 12 8 0 -0.161031 -2.067550 0.000000 13 6 0 0.143291 -1.342655 -1.151744 14 8 0 -0.037609 -1.801994 -2.242605 15 8 0 -0.037609 -1.801994 2.242605 16 1 0 1.651239 0.172006 -1.244438 17 1 0 -0.675141 1.164153 -2.162670 18 1 0 0.857244 3.181234 -1.331569 19 1 0 0.857244 3.181234 1.331569 20 1 0 -0.675141 1.164153 2.162670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5752381 1.0285327 0.7222132 ********************************************************************** 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 -- -19.22033 -19.16176 -19.16175 -10.33714 -10.33712 Alpha occ. eigenvalues -- -10.23074 -10.23054 -10.22513 -10.22512 -10.20767 Alpha occ. eigenvalues -- -10.20721 -10.20637 -1.13810 -1.07426 -1.03492 Alpha occ. eigenvalues -- -0.91436 -0.79987 -0.75698 -0.72834 -0.68061 Alpha occ. eigenvalues -- -0.62553 -0.61017 -0.55956 -0.54587 -0.53918 Alpha occ. eigenvalues -- -0.52216 -0.48227 -0.47653 -0.46185 -0.43962 Alpha occ. eigenvalues -- -0.43009 -0.42015 -0.41119 -0.38911 -0.38301 Alpha occ. eigenvalues -- -0.37702 -0.36436 -0.35245 -0.35007 -0.32960 Alpha occ. eigenvalues -- -0.30530 -0.27873 -0.26434 Alpha virt. eigenvalues -- -0.03317 -0.00882 -0.00502 0.08568 0.09653 Alpha virt. eigenvalues -- 0.12525 0.13772 0.14136 0.14665 0.15199 Alpha virt. eigenvalues -- 0.15223 0.15477 0.16407 0.17598 0.19382 Alpha virt. eigenvalues -- 0.19389 0.22708 0.24429 0.24841 0.27945 Alpha virt. eigenvalues -- 0.31970 0.33548 0.34962 0.36266 0.39836 Alpha virt. eigenvalues -- 0.46800 0.49077 0.50752 0.53412 0.55763 Alpha virt. eigenvalues -- 0.56279 0.56414 0.57099 0.58393 0.58751 Alpha virt. eigenvalues -- 0.60475 0.61195 0.63451 0.64598 0.65346 Alpha virt. eigenvalues -- 0.65416 0.67198 0.70816 0.72440 0.73123 Alpha virt. eigenvalues -- 0.75909 0.80394 0.80856 0.81119 0.81361 Alpha virt. eigenvalues -- 0.82791 0.83111 0.85068 0.85484 0.87650 Alpha virt. eigenvalues -- 0.90501 0.91652 0.92419 0.96475 0.97876 Alpha virt. eigenvalues -- 0.99104 0.99376 1.01241 1.03608 1.04542 Alpha virt. eigenvalues -- 1.06553 1.06581 1.12647 1.14513 1.19016 Alpha virt. eigenvalues -- 1.19239 1.26724 1.31683 1.35784 1.38895 Alpha virt. eigenvalues -- 1.39403 1.40379 1.42992 1.45153 1.52268 Alpha virt. eigenvalues -- 1.52841 1.57950 1.59710 1.62171 1.65810 Alpha virt. eigenvalues -- 1.68100 1.71869 1.72401 1.73712 1.74074 Alpha virt. eigenvalues -- 1.75757 1.78455 1.78605 1.79163 1.81161 Alpha virt. eigenvalues -- 1.82417 1.84641 1.86193 1.89856 1.93027 Alpha virt. eigenvalues -- 1.93513 1.95931 1.98152 1.99072 2.03419 Alpha virt. eigenvalues -- 2.04978 2.06581 2.09077 2.13335 2.13718 Alpha virt. eigenvalues -- 2.15684 2.18207 2.23210 2.26479 2.30407 Alpha virt. eigenvalues -- 2.30463 2.39198 2.39443 2.40934 2.44567 Alpha virt. eigenvalues -- 2.45062 2.49242 2.49582 2.53892 2.58711 Alpha virt. eigenvalues -- 2.60074 2.63831 2.64544 2.69447 2.71064 Alpha virt. eigenvalues -- 2.72588 2.73872 2.75978 2.80616 2.82232 Alpha virt. eigenvalues -- 2.87385 2.90853 2.98622 2.98883 3.13777 Alpha virt. eigenvalues -- 3.21616 4.03818 4.07992 4.18926 4.23274 Alpha virt. eigenvalues -- 4.25356 4.31899 4.43372 4.50437 4.50823 Alpha virt. eigenvalues -- 4.64415 4.78161 4.88730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015302 0.381099 -0.060414 -0.049191 0.353864 -0.036591 2 C 0.381099 4.948362 0.663333 -0.060414 -0.068072 0.005801 3 C -0.060414 0.663333 4.948362 0.381099 -0.068072 0.005801 4 C -0.049191 -0.060414 0.381099 5.015302 0.353864 -0.036591 5 C 0.353864 -0.068072 -0.068072 0.353864 5.181696 0.365437 6 H -0.036591 0.005801 0.005801 -0.036591 0.365437 0.565546 7 H -0.031261 0.000513 0.000513 -0.031261 0.370990 -0.027241 8 C -0.059002 -0.028709 -0.036895 0.336492 -0.070051 -0.003495 9 C 0.336492 -0.036895 -0.028709 -0.059002 -0.070051 -0.003495 10 H -0.025567 -0.005735 -0.000199 0.002628 0.006023 0.000034 11 C -0.022063 0.003628 0.000970 -0.000132 -0.003638 0.003657 12 O -0.000673 -0.000144 -0.000144 -0.000673 0.001926 0.001599 13 C -0.000132 0.000970 0.003628 -0.022063 -0.003638 0.003657 14 O 0.000041 -0.000012 0.000057 0.000198 -0.000542 -0.000158 15 O 0.000198 0.000057 -0.000012 0.000041 -0.000542 -0.000158 16 H 0.002628 -0.000199 -0.005735 -0.025567 0.006023 0.000034 17 H 0.005552 0.005973 -0.031588 0.373004 -0.031845 -0.001063 18 H 0.006021 -0.043819 0.367887 -0.044394 0.004804 -0.000102 19 H -0.044394 0.367887 -0.043819 0.006021 0.004804 -0.000102 20 H 0.373004 -0.031588 0.005973 0.005552 -0.031845 -0.001063 7 8 9 10 11 12 1 C -0.031261 -0.059002 0.336492 -0.025567 -0.022063 -0.000673 2 C 0.000513 -0.028709 -0.036895 -0.005735 0.003628 -0.000144 3 C 0.000513 -0.036895 -0.028709 -0.000199 0.000970 -0.000144 4 C -0.031261 0.336492 -0.059002 0.002628 -0.000132 -0.000673 5 C 0.370990 -0.070051 -0.070051 0.006023 -0.003638 0.001926 6 H -0.027241 -0.003495 -0.003495 0.000034 0.003657 0.001599 7 H 0.544143 0.006288 0.006288 -0.000124 -0.000091 0.000058 8 C 0.006288 5.427096 0.266186 -0.025220 -0.043285 -0.092314 9 C 0.006288 0.266186 5.427096 0.357257 0.291338 -0.092314 10 H -0.000124 -0.025220 0.357257 0.530466 -0.026781 0.001960 11 C -0.000091 -0.043285 0.291338 -0.026781 4.369046 0.204703 12 O 0.000058 -0.092314 -0.092314 0.001960 0.204703 8.345514 13 C -0.000091 0.291338 -0.043285 0.003195 -0.009665 0.204703 14 O -0.000008 -0.073436 0.003045 -0.000030 0.000218 -0.065854 15 O -0.000008 0.003045 -0.073436 -0.000666 0.609781 -0.065854 16 H -0.000124 0.357257 -0.025220 -0.003843 0.003195 0.001960 17 H -0.001602 -0.042914 0.005487 -0.000107 0.000072 0.000112 18 H 0.000039 0.000936 -0.000163 -0.000017 0.000009 0.000000 19 H 0.000039 -0.000163 0.000936 0.001364 -0.000110 0.000000 20 H -0.001602 0.005487 -0.042914 -0.000003 -0.001096 0.000112 13 14 15 16 17 18 1 C -0.000132 0.000041 0.000198 0.002628 0.005552 0.006021 2 C 0.000970 -0.000012 0.000057 -0.000199 0.005973 -0.043819 3 C 0.003628 0.000057 -0.000012 -0.005735 -0.031588 0.367887 4 C -0.022063 0.000198 0.000041 -0.025567 0.373004 -0.044394 5 C -0.003638 -0.000542 -0.000542 0.006023 -0.031845 0.004804 6 H 0.003657 -0.000158 -0.000158 0.000034 -0.001063 -0.000102 7 H -0.000091 -0.000008 -0.000008 -0.000124 -0.001602 0.000039 8 C 0.291338 -0.073436 0.003045 0.357257 -0.042914 0.000936 9 C -0.043285 0.003045 -0.073436 -0.025220 0.005487 -0.000163 10 H 0.003195 -0.000030 -0.000666 -0.003843 -0.000107 -0.000017 11 C -0.009665 0.000218 0.609781 0.003195 0.000072 0.000009 12 O 0.204703 -0.065854 -0.065854 0.001960 0.000112 0.000000 13 C 4.369046 0.609781 0.000218 -0.026781 -0.001096 -0.000110 14 O 0.609781 7.954474 -0.000030 -0.000666 0.003321 0.000001 15 O 0.000218 -0.000030 7.954474 -0.000030 0.000002 -0.000000 16 H -0.026781 -0.000666 -0.000030 0.530466 -0.000003 0.001364 17 H -0.001096 0.003321 0.000002 -0.000003 0.561567 -0.002359 18 H -0.000110 0.000001 -0.000000 0.001364 -0.002359 0.569942 19 H 0.000009 -0.000000 0.000001 -0.000017 -0.000111 -0.003962 20 H 0.000072 0.000002 0.003321 -0.000107 -0.000137 -0.000111 19 20 1 C -0.044394 0.373004 2 C 0.367887 -0.031588 3 C -0.043819 0.005973 4 C 0.006021 0.005552 5 C 0.004804 -0.031845 6 H -0.000102 -0.001063 7 H 0.000039 -0.001602 8 C -0.000163 0.005487 9 C 0.000936 -0.042914 10 H 0.001364 -0.000003 11 C -0.000110 -0.001096 12 O 0.000000 0.000112 13 C 0.000009 0.000072 14 O -0.000000 0.000002 15 O 0.000001 0.003321 16 H -0.000017 -0.000107 17 H -0.000111 -0.000137 18 H -0.003962 -0.000111 19 H 0.569942 -0.002359 20 H -0.002359 0.561567 Mulliken charges: 1 1 C -0.144913 2 C -0.102034 3 C -0.102034 4 C -0.144913 5 C -0.301137 6 H 0.158497 7 H 0.164545 8 C -0.218642 9 C -0.218642 10 H 0.185365 11 C 0.620244 12 O -0.444679 13 C 0.620244 14 O -0.430400 15 O -0.430400 16 H 0.185365 17 H 0.157736 18 H 0.144033 19 H 0.144033 20 H 0.157736 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012823 2 C 0.041998 3 C 0.041998 4 C 0.012823 5 C 0.021905 8 C -0.033277 9 C -0.033277 11 C 0.620244 12 O -0.444679 13 C 0.620244 14 O -0.430400 15 O -0.430400 Electronic spatial extent (au): = 1613.9327 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2909 Y= 4.6934 Z= -0.0000 Tot= 4.8677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7136 YY= -74.4336 ZZ= -76.3409 XY= -0.8889 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7825 YY= -2.9376 ZZ= -4.8449 XY= -0.8889 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2346 YYY= 6.7712 ZZZ= -0.0000 XYY= 8.6141 XXY= -7.6344 XXZ= -0.0000 XZZ= 2.4401 YZZ= 24.7030 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.0583 YYYY= -1148.0317 ZZZZ= -744.0927 XXXY= -2.5796 XXXZ= -0.0000 YYYX= 14.6650 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -218.3310 XXZZ= -143.5878 YYZZ= -330.6936 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.2228 N-N= 7.135091402793D+02 E-N=-2.763465659096D+03 KE= 5.682905398660D+02 Symmetry A' KE= 3.398548737309D+02 Symmetry A" KE= 2.284356661351D+02 B after Tr= 0.000555 -0.011855 -0.001754 Rot= 1.000000 -0.000341 -0.000000 -0.000108 Ang= -0.04 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,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 C,4,B7,5,A6,1,D5,0 C,1,B8,2,A7,3,D6,0 H,9,B9,1,A8,2,D7,0 C,9,B10,1,A9,2,D8,0 O,11,B11,9,A10,1,D9,0 C,8,B12,4,A11,5,D10,0 O,13,B13,8,A12,4,D11,0 O,11,B14,9,A13,1,D12,0 H,8,B15,4,A14,5,D13,0 H,4,B16,5,A15,1,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=1.52383712 B2=1.34057894 B3=1.52383712 B4=1.54824469 B5=1.09639159 B6=1.09262676 B7=1.57902504 B8=1.57902504 B9=1.09234525 B10=1.51859211 B11=1.39448887 B12=1.51859211 B13=1.19737062 B14=1.19737062 B15=1.09234525 B16=1.09083491 B17=1.08490601 B18=1.08490601 B19=1.09083491 A1=107.58665451 A2=107.58665451 A3=100.02797702 A4=114.35212342 A5=112.32973631 A6=100.65355086 A7=105.18174868 A8=111.63231467 A9=112.83355715 A10=109.82538247 A11=112.83355715 A12=128.83024859 A13=128.83024859 A14=111.63231467 A15=118.03139229 A16=127.55534286 A17=127.55534286 A18=117.20355634 D1=0. D2=-33.48169291 D3=169.28023958 D4=-65.70801719 D5=57.35032299 D6=70.55305879 D7=57.39835275 D8=-179.50705775 D9=110.41135139 D10=75.93694165 D11=68.58398151 D12=-68.58398151 D13=-160.96846885 D14=-178.66280953 D15=-174.22034872 D16=174.22034872 D17=-162.34710257 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C9H8O3\BESSELMAN\25-Nov-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H8O3 exo\\0,1\C,-0 .0086504339,0.0363164367,0.0132632368\C,-0.0081722318,0.0218586365,1.5 37031694\C,1.2698707688,0.0218586366,1.9417019225\C,2.1472846714,0.036 3164369,0.6959028282\C,1.2603366103,0.8837290764,-0.2487010912\H,1.591 2886114,0.8909987758,-1.2939247294\H,1.150473687,1.9139587975,0.098271 6539\C,1.9748869375,-1.3951411176,0.052064052\C,0.5028982236,-1.395141 1177,-0.4140157348\H,-0.1241293469,-2.1873694879,0.0012297069\C,0.5816 65865,-1.5672886682,-1.9207615223\O,1.9160123312,-1.6390095937,-2.3194 780018\C,2.7776992947,-1.5672886681,-1.2254254894\O,3.965735051,-1.623 2748623,-1.3637475824\O,-0.3102473489,-1.6232748626,-2.7176635102\H,2. 2486445527,-2.1873694877,0.7525275551\H,3.1893910629,0.3324585211,0.82 33192336\H,1.6422715321,-0.0732659882,2.9562412429\H,-0.896636086,-0.0 732659884,2.152340024\H,-0.9341776129,0.3324585208,-0.4823375226\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-573.4262482\RMSD=8.015e-09\RMSF=1. 038e-04\Dipole=-0.5641157,0.4186963,1.7816091\Quadrupole=-3.3626337,4. 5765423,-1.2139086,0.8859452,-0.7561671,-2.7980216\PG=CS [SG(C1H2O1),X (C8H6O2)]\\@ The archive entry for this job was punched. THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 19 minutes 28.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 45.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 25 07:30:40 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-13362/664019/Gau-26483.chk" ---------- C9H8O3 exo ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0086504339,0.0363164367,0.0132632368 C,0,-0.0081722318,0.0218586365,1.537031694 C,0,1.2698707688,0.0218586366,1.9417019225 C,0,2.1472846714,0.0363164369,0.6959028282 C,0,1.2603366103,0.8837290764,-0.2487010912 H,0,1.5912886114,0.8909987758,-1.2939247294 H,0,1.150473687,1.9139587975,0.0982716539 C,0,1.9748869375,-1.3951411176,0.052064052 C,0,0.5028982236,-1.3951411177,-0.4140157348 H,0,-0.1241293469,-2.1873694879,0.0012297069 C,0,0.581665865,-1.5672886682,-1.9207615223 O,0,1.9160123312,-1.6390095937,-2.3194780018 C,0,2.7776992947,-1.5672886681,-1.2254254894 O,0,3.965735051,-1.6232748623,-1.3637475824 O,0,-0.3102473489,-1.6232748626,-2.7176635102 H,0,2.2486445527,-2.1873694877,0.7525275551 H,0,3.1893910629,0.3324585211,0.8233192336 H,0,1.6422715321,-0.0732659882,2.9562412429 H,0,-0.896636086,-0.0732659884,2.152340024 H,0,-0.9341776129,0.3324585208,-0.4823375226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5238 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5482 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.579 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3406 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5238 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5482 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.579 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.544 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.5186 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0923 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0923 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.5186 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3945 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.1974 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3945 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.1974 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 100.028 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 105.1817 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 117.2036 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 100.6536 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 118.0314 calculate D2E/DX2 analytically ! ! A6 A(9,1,20) 113.4557 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.5867 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 124.5902 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 127.5553 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.5867 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 127.5553 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 124.5902 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 100.028 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 105.1817 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 117.2036 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 100.6536 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 118.0314 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 113.4557 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 93.8264 calculate D2E/DX2 analytically ! ! A20 A(1,5,6) 114.3521 calculate D2E/DX2 analytically ! ! A21 A(1,5,7) 112.3297 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 114.3521 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 112.3297 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 109.0769 calculate D2E/DX2 analytically ! ! A25 A(4,8,9) 103.1305 calculate D2E/DX2 analytically ! ! A26 A(4,8,13) 112.8336 calculate D2E/DX2 analytically ! ! A27 A(4,8,16) 111.6323 calculate D2E/DX2 analytically ! ! A28 A(9,8,13) 104.481 calculate D2E/DX2 analytically ! ! A29 A(9,8,16) 115.6258 calculate D2E/DX2 analytically ! ! A30 A(13,8,16) 108.9495 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 103.1305 calculate D2E/DX2 analytically ! ! A32 A(1,9,10) 111.6323 calculate D2E/DX2 analytically ! ! A33 A(1,9,11) 112.8336 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 115.6258 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 104.481 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 108.9495 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 109.8254 calculate D2E/DX2 analytically ! ! A38 A(9,11,15) 128.8302 calculate D2E/DX2 analytically ! ! A39 A(12,11,15) 121.3368 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 111.3649 calculate D2E/DX2 analytically ! ! A41 A(8,13,12) 109.8254 calculate D2E/DX2 analytically ! ! A42 A(8,13,14) 128.8302 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 121.3368 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -33.4817 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,19) 152.0834 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 70.5531 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,19) -103.8819 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -162.3471 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) 23.218 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 50.3401 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 169.2802 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) -65.708 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) -57.3503 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,6) 61.5899 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,7) -173.3984 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) 178.6628 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) -62.397 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) 62.6147 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) -67.3701 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,10) 57.3984 calculate D2E/DX2 analytically ! ! D18 D(2,1,9,11) -179.5071 calculate D2E/DX2 analytically ! ! D19 D(5,1,9,8) 36.2 calculate D2E/DX2 analytically ! ! D20 D(5,1,9,10) 160.9685 calculate D2E/DX2 analytically ! ! D21 D(5,1,9,11) -75.9369 calculate D2E/DX2 analytically ! ! D22 D(20,1,9,8) 163.2774 calculate D2E/DX2 analytically ! ! D23 D(20,1,9,10) -71.9542 calculate D2E/DX2 analytically ! ! D24 D(20,1,9,11) 51.1404 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) -174.2203 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,4) 174.2203 calculate D2E/DX2 analytically ! ! D28 D(19,2,3,18) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 33.4817 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) -70.5531 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) 162.3471 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) -152.0834 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) 103.8819 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,17) -23.218 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) -50.3401 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -169.2802 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,7) 65.708 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,1) 57.3503 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) -61.5899 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,7) 173.3984 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,1) -178.6628 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,6) 62.397 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,7) -62.6147 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,9) 67.3701 calculate D2E/DX2 analytically ! ! D45 D(3,4,8,13) 179.5071 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,16) -57.3984 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,9) -36.2 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,13) 75.9369 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,16) -160.9685 calculate D2E/DX2 analytically ! ! D50 D(17,4,8,9) -163.2774 calculate D2E/DX2 analytically ! ! D51 D(17,4,8,13) -51.1404 calculate D2E/DX2 analytically ! ! D52 D(17,4,8,16) 71.9542 calculate D2E/DX2 analytically ! ! D53 D(4,8,9,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,8,9,10) -122.1228 calculate D2E/DX2 analytically ! ! D55 D(4,8,9,11) 118.1507 calculate D2E/DX2 analytically ! ! D56 D(13,8,9,1) -118.1507 calculate D2E/DX2 analytically ! ! D57 D(13,8,9,10) 119.7265 calculate D2E/DX2 analytically ! ! D58 D(13,8,9,11) 0.0 calculate D2E/DX2 analytically ! ! D59 D(16,8,9,1) 122.1228 calculate D2E/DX2 analytically ! ! D60 D(16,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D61 D(16,8,9,11) -119.7265 calculate D2E/DX2 analytically ! ! D62 D(4,8,13,12) -110.4114 calculate D2E/DX2 analytically ! ! D63 D(4,8,13,14) 68.584 calculate D2E/DX2 analytically ! ! D64 D(9,8,13,12) 0.8925 calculate D2E/DX2 analytically ! ! D65 D(9,8,13,14) 179.8879 calculate D2E/DX2 analytically ! ! D66 D(16,8,13,12) 125.0141 calculate D2E/DX2 analytically ! ! D67 D(16,8,13,14) -55.9906 calculate D2E/DX2 analytically ! ! D68 D(1,9,11,12) 110.4114 calculate D2E/DX2 analytically ! ! D69 D(1,9,11,15) -68.584 calculate D2E/DX2 analytically ! ! D70 D(8,9,11,12) -0.8925 calculate D2E/DX2 analytically ! ! D71 D(8,9,11,15) -179.8879 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) -125.0141 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,15) 55.9906 calculate D2E/DX2 analytically ! ! D74 D(9,11,12,13) 1.533 calculate D2E/DX2 analytically ! ! D75 D(15,11,12,13) -179.3833 calculate D2E/DX2 analytically ! ! D76 D(11,12,13,8) -1.533 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,14) 179.3833 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 -0.008650 0.036316 0.013263 2 6 0 -0.008172 0.021859 1.537032 3 6 0 1.269871 0.021859 1.941702 4 6 0 2.147285 0.036316 0.695903 5 6 0 1.260337 0.883729 -0.248701 6 1 0 1.591289 0.890999 -1.293925 7 1 0 1.150474 1.913959 0.098272 8 6 0 1.974887 -1.395141 0.052064 9 6 0 0.502898 -1.395141 -0.414016 10 1 0 -0.124129 -2.187369 0.001230 11 6 0 0.581666 -1.567289 -1.920762 12 8 0 1.916012 -1.639010 -2.319478 13 6 0 2.777699 -1.567289 -1.225425 14 8 0 3.965735 -1.623275 -1.363748 15 8 0 -0.310247 -1.623275 -2.717664 16 1 0 2.248645 -2.187369 0.752528 17 1 0 3.189391 0.332459 0.823319 18 1 0 1.642272 -0.073266 2.956241 19 1 0 -0.896636 -0.073266 2.152340 20 1 0 -0.934178 0.332459 -0.482338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523837 0.000000 3 C 2.313807 1.340579 0.000000 4 C 2.261427 2.313807 1.523837 0.000000 5 C 1.548245 2.353885 2.353885 1.548245 0.000000 6 H 2.235850 3.365709 3.365709 2.235850 1.096392 7 H 2.208243 2.644340 2.644340 2.208243 1.092627 8 C 2.446425 2.854039 2.464887 1.579025 2.407133 9 C 1.579025 2.464887 2.854039 2.446425 2.407133 10 H 2.226715 2.693107 3.254129 3.253717 3.377996 11 C 2.580789 3.850926 4.232923 3.445235 3.043660 12 O 3.457271 4.618835 4.618835 3.457271 3.329000 13 C 3.445235 4.232923 3.850926 2.580789 3.043660 14 O 4.521741 5.187767 4.571668 3.209854 3.853256 15 O 3.209854 4.571668 5.187767 4.521741 3.853256 16 H 3.253717 3.254129 2.693107 2.226715 3.377996 17 H 3.312304 3.290937 2.243170 1.090835 2.274726 18 H 3.376192 2.178800 1.084906 2.318658 3.366507 19 H 2.318658 1.084906 2.178800 3.376192 3.366507 20 H 1.090835 2.243170 3.290937 3.312304 2.274726 6 7 8 9 10 6 H 0.000000 7 H 1.782968 0.000000 8 C 2.680535 3.410562 0.000000 9 C 2.680535 3.410562 1.544015 0.000000 10 H 3.754522 4.295919 2.244121 1.092345 0.000000 11 C 2.730465 4.064372 2.421310 1.518592 2.139322 12 O 2.749208 4.365220 2.384775 2.384775 3.138242 13 C 2.730465 4.064372 1.518592 2.421310 3.210887 14 O 3.458966 4.751339 2.453578 3.597954 4.348374 15 O 3.458966 4.751339 3.597954 2.453578 2.783024 16 H 3.754522 4.295919 1.092345 2.244121 2.488876 17 H 2.710834 2.680302 2.248212 3.425324 4.243204 18 H 4.358476 3.515525 3.208151 3.795281 4.040012 19 H 4.358476 3.515525 3.795281 3.208151 3.113435 20 H 2.710834 2.680302 3.425324 2.248212 2.690641 11 12 13 14 15 11 C 0.000000 12 O 1.394489 0.000000 13 C 2.303488 1.394489 0.000000 14 O 3.430062 2.261644 1.197371 0.000000 15 O 1.197371 2.261644 3.430062 4.485211 0.000000 16 H 3.210887 3.138242 2.139322 2.783024 4.348374 17 H 4.235475 3.922417 2.824161 3.034941 5.348918 18 H 5.209812 5.509964 4.583409 5.144251 6.197423 19 H 4.583409 5.509964 5.209812 6.197423 5.144251 20 H 2.824161 3.922417 4.235475 5.348918 3.034941 16 17 18 19 20 16 H 0.000000 17 H 2.690641 0.000000 18 H 3.113435 2.665998 0.000000 19 H 4.040012 4.315846 2.663139 0.000000 20 H 4.243204 4.325339 4.315846 2.665998 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 -0.323004 1.195573 1.130714 2 6 0 0.371857 2.471214 0.670289 3 6 0 0.371857 2.471214 -0.670289 4 6 0 -0.323004 1.195573 -1.130714 5 6 0 -1.368329 1.034815 -0.000000 6 1 0 -1.889588 0.070261 0.000000 7 1 0 -2.106998 1.839925 -0.000000 8 6 0 0.677012 0.027405 -0.772007 9 6 0 0.677012 0.027405 0.772007 10 1 0 1.651239 0.172006 1.244438 11 6 0 0.143291 -1.342655 1.151744 12 8 0 -0.161031 -2.067550 0.000000 13 6 0 0.143291 -1.342655 -1.151744 14 8 0 -0.037609 -1.801994 -2.242605 15 8 0 -0.037609 -1.801994 2.242605 16 1 0 1.651239 0.172006 -1.244438 17 1 0 -0.675141 1.164153 -2.162670 18 1 0 0.857244 3.181234 -1.331569 19 1 0 0.857244 3.181234 1.331569 20 1 0 -0.675141 1.164153 2.162670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5752381 1.0285327 0.7222132 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 713.5091402793 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= 9.28D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/664019/Gau-26483.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) = -573.426248162 A.U. after 1 cycles NFock= 1 Conv=0.41D-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=279628468. 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 4.85D+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= 2.56D+01 9.46D-01. 39 vectors produced by pass 2 Test12= 1.69D-14 2.56D-09 XBig12= 7.39D-01 1.26D-01. 39 vectors produced by pass 3 Test12= 1.69D-14 2.56D-09 XBig12= 8.89D-03 2.45D-02. 39 vectors produced by pass 4 Test12= 1.69D-14 2.56D-09 XBig12= 4.14D-05 1.13D-03. 39 vectors produced by pass 5 Test12= 1.69D-14 2.56D-09 XBig12= 8.37D-08 3.67D-05. 20 vectors produced by pass 6 Test12= 1.69D-14 2.56D-09 XBig12= 1.23D-10 1.23D-06. 3 vectors produced by pass 7 Test12= 1.69D-14 2.56D-09 XBig12= 1.49D-13 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 257 with 39 vectors. Isotropic polarizability for W= 0.000000 86.74 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 -- -19.22033 -19.16176 -19.16175 -10.33714 -10.33712 Alpha occ. eigenvalues -- -10.23074 -10.23054 -10.22513 -10.22512 -10.20767 Alpha occ. eigenvalues -- -10.20721 -10.20637 -1.13810 -1.07426 -1.03492 Alpha occ. eigenvalues -- -0.91436 -0.79987 -0.75698 -0.72834 -0.68061 Alpha occ. eigenvalues -- -0.62553 -0.61017 -0.55956 -0.54587 -0.53918 Alpha occ. eigenvalues -- -0.52216 -0.48227 -0.47653 -0.46185 -0.43962 Alpha occ. eigenvalues -- -0.43009 -0.42015 -0.41119 -0.38911 -0.38301 Alpha occ. eigenvalues -- -0.37702 -0.36436 -0.35245 -0.35007 -0.32960 Alpha occ. eigenvalues -- -0.30530 -0.27873 -0.26434 Alpha virt. eigenvalues -- -0.03317 -0.00882 -0.00502 0.08568 0.09653 Alpha virt. eigenvalues -- 0.12525 0.13772 0.14136 0.14665 0.15199 Alpha virt. eigenvalues -- 0.15223 0.15477 0.16407 0.17598 0.19382 Alpha virt. eigenvalues -- 0.19389 0.22708 0.24429 0.24841 0.27945 Alpha virt. eigenvalues -- 0.31970 0.33548 0.34961 0.36266 0.39836 Alpha virt. eigenvalues -- 0.46800 0.49077 0.50752 0.53412 0.55763 Alpha virt. eigenvalues -- 0.56279 0.56414 0.57099 0.58393 0.58751 Alpha virt. eigenvalues -- 0.60475 0.61195 0.63451 0.64598 0.65346 Alpha virt. eigenvalues -- 0.65416 0.67198 0.70816 0.72440 0.73123 Alpha virt. eigenvalues -- 0.75909 0.80394 0.80856 0.81119 0.81361 Alpha virt. eigenvalues -- 0.82791 0.83111 0.85068 0.85484 0.87650 Alpha virt. eigenvalues -- 0.90501 0.91652 0.92419 0.96475 0.97876 Alpha virt. eigenvalues -- 0.99104 0.99376 1.01241 1.03608 1.04542 Alpha virt. eigenvalues -- 1.06553 1.06581 1.12647 1.14513 1.19016 Alpha virt. eigenvalues -- 1.19239 1.26724 1.31683 1.35784 1.38895 Alpha virt. eigenvalues -- 1.39403 1.40379 1.42992 1.45153 1.52268 Alpha virt. eigenvalues -- 1.52841 1.57950 1.59710 1.62171 1.65810 Alpha virt. eigenvalues -- 1.68100 1.71869 1.72401 1.73712 1.74074 Alpha virt. eigenvalues -- 1.75757 1.78455 1.78605 1.79163 1.81161 Alpha virt. eigenvalues -- 1.82417 1.84641 1.86193 1.89856 1.93027 Alpha virt. eigenvalues -- 1.93513 1.95931 1.98152 1.99072 2.03419 Alpha virt. eigenvalues -- 2.04978 2.06581 2.09077 2.13335 2.13718 Alpha virt. eigenvalues -- 2.15684 2.18207 2.23210 2.26479 2.30407 Alpha virt. eigenvalues -- 2.30463 2.39198 2.39443 2.40934 2.44567 Alpha virt. eigenvalues -- 2.45062 2.49242 2.49582 2.53892 2.58711 Alpha virt. eigenvalues -- 2.60074 2.63831 2.64544 2.69447 2.71064 Alpha virt. eigenvalues -- 2.72588 2.73872 2.75978 2.80616 2.82232 Alpha virt. eigenvalues -- 2.87385 2.90853 2.98622 2.98883 3.13777 Alpha virt. eigenvalues -- 3.21616 4.03818 4.07992 4.18926 4.23274 Alpha virt. eigenvalues -- 4.25356 4.31899 4.43372 4.50437 4.50823 Alpha virt. eigenvalues -- 4.64415 4.78161 4.88730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015303 0.381099 -0.060414 -0.049191 0.353864 -0.036591 2 C 0.381099 4.948362 0.663333 -0.060414 -0.068072 0.005801 3 C -0.060414 0.663333 4.948362 0.381099 -0.068072 0.005801 4 C -0.049191 -0.060414 0.381099 5.015303 0.353864 -0.036591 5 C 0.353864 -0.068072 -0.068072 0.353864 5.181697 0.365437 6 H -0.036591 0.005801 0.005801 -0.036591 0.365437 0.565545 7 H -0.031261 0.000513 0.000513 -0.031261 0.370990 -0.027241 8 C -0.059002 -0.028709 -0.036895 0.336492 -0.070051 -0.003495 9 C 0.336492 -0.036895 -0.028709 -0.059002 -0.070051 -0.003495 10 H -0.025567 -0.005735 -0.000199 0.002628 0.006023 0.000034 11 C -0.022063 0.003628 0.000970 -0.000132 -0.003638 0.003657 12 O -0.000673 -0.000144 -0.000144 -0.000673 0.001926 0.001599 13 C -0.000132 0.000970 0.003628 -0.022063 -0.003638 0.003657 14 O 0.000041 -0.000012 0.000057 0.000198 -0.000542 -0.000158 15 O 0.000198 0.000057 -0.000012 0.000041 -0.000542 -0.000158 16 H 0.002628 -0.000199 -0.005735 -0.025567 0.006023 0.000034 17 H 0.005552 0.005973 -0.031588 0.373004 -0.031845 -0.001063 18 H 0.006021 -0.043819 0.367887 -0.044394 0.004804 -0.000102 19 H -0.044394 0.367887 -0.043819 0.006021 0.004804 -0.000102 20 H 0.373004 -0.031588 0.005973 0.005552 -0.031845 -0.001063 7 8 9 10 11 12 1 C -0.031261 -0.059002 0.336492 -0.025567 -0.022063 -0.000673 2 C 0.000513 -0.028709 -0.036895 -0.005735 0.003628 -0.000144 3 C 0.000513 -0.036895 -0.028709 -0.000199 0.000970 -0.000144 4 C -0.031261 0.336492 -0.059002 0.002628 -0.000132 -0.000673 5 C 0.370990 -0.070051 -0.070051 0.006023 -0.003638 0.001926 6 H -0.027241 -0.003495 -0.003495 0.000034 0.003657 0.001599 7 H 0.544143 0.006288 0.006288 -0.000124 -0.000091 0.000058 8 C 0.006288 5.427096 0.266186 -0.025220 -0.043285 -0.092314 9 C 0.006288 0.266186 5.427096 0.357257 0.291338 -0.092314 10 H -0.000124 -0.025220 0.357257 0.530466 -0.026781 0.001960 11 C -0.000091 -0.043285 0.291338 -0.026781 4.369046 0.204703 12 O 0.000058 -0.092314 -0.092314 0.001960 0.204703 8.345515 13 C -0.000091 0.291338 -0.043285 0.003195 -0.009665 0.204703 14 O -0.000008 -0.073436 0.003045 -0.000030 0.000218 -0.065854 15 O -0.000008 0.003045 -0.073436 -0.000666 0.609781 -0.065854 16 H -0.000124 0.357257 -0.025220 -0.003843 0.003195 0.001960 17 H -0.001602 -0.042914 0.005487 -0.000107 0.000072 0.000112 18 H 0.000039 0.000936 -0.000163 -0.000017 0.000009 0.000000 19 H 0.000039 -0.000163 0.000936 0.001364 -0.000110 0.000000 20 H -0.001602 0.005487 -0.042914 -0.000003 -0.001096 0.000112 13 14 15 16 17 18 1 C -0.000132 0.000041 0.000198 0.002628 0.005552 0.006021 2 C 0.000970 -0.000012 0.000057 -0.000199 0.005973 -0.043819 3 C 0.003628 0.000057 -0.000012 -0.005735 -0.031588 0.367887 4 C -0.022063 0.000198 0.000041 -0.025567 0.373004 -0.044394 5 C -0.003638 -0.000542 -0.000542 0.006023 -0.031845 0.004804 6 H 0.003657 -0.000158 -0.000158 0.000034 -0.001063 -0.000102 7 H -0.000091 -0.000008 -0.000008 -0.000124 -0.001602 0.000039 8 C 0.291338 -0.073436 0.003045 0.357257 -0.042914 0.000936 9 C -0.043285 0.003045 -0.073436 -0.025220 0.005487 -0.000163 10 H 0.003195 -0.000030 -0.000666 -0.003843 -0.000107 -0.000017 11 C -0.009665 0.000218 0.609781 0.003195 0.000072 0.000009 12 O 0.204703 -0.065854 -0.065854 0.001960 0.000112 0.000000 13 C 4.369046 0.609781 0.000218 -0.026781 -0.001096 -0.000110 14 O 0.609781 7.954474 -0.000030 -0.000666 0.003321 0.000001 15 O 0.000218 -0.000030 7.954474 -0.000030 0.000002 -0.000000 16 H -0.026781 -0.000666 -0.000030 0.530466 -0.000003 0.001364 17 H -0.001096 0.003321 0.000002 -0.000003 0.561567 -0.002359 18 H -0.000110 0.000001 -0.000000 0.001364 -0.002359 0.569941 19 H 0.000009 -0.000000 0.000001 -0.000017 -0.000111 -0.003962 20 H 0.000072 0.000002 0.003321 -0.000107 -0.000137 -0.000111 19 20 1 C -0.044394 0.373004 2 C 0.367887 -0.031588 3 C -0.043819 0.005973 4 C 0.006021 0.005552 5 C 0.004804 -0.031845 6 H -0.000102 -0.001063 7 H 0.000039 -0.001602 8 C -0.000163 0.005487 9 C 0.000936 -0.042914 10 H 0.001364 -0.000003 11 C -0.000110 -0.001096 12 O 0.000000 0.000112 13 C 0.000009 0.000072 14 O -0.000000 0.000002 15 O 0.000001 0.003321 16 H -0.000017 -0.000107 17 H -0.000111 -0.000137 18 H -0.003962 -0.000111 19 H 0.569941 -0.002359 20 H -0.002359 0.561567 Mulliken charges: 1 1 C -0.144914 2 C -0.102034 3 C -0.102034 4 C -0.144914 5 C -0.301137 6 H 0.158498 7 H 0.164545 8 C -0.218642 9 C -0.218642 10 H 0.185365 11 C 0.620244 12 O -0.444679 13 C 0.620244 14 O -0.430400 15 O -0.430400 16 H 0.185365 17 H 0.157736 18 H 0.144033 19 H 0.144033 20 H 0.157736 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012822 2 C 0.041999 3 C 0.041999 4 C 0.012822 5 C 0.021905 8 C -0.033278 9 C -0.033278 11 C 0.620244 12 O -0.444679 13 C 0.620244 14 O -0.430400 15 O -0.430400 APT charges: 1 1 C 0.135633 2 C -0.048612 3 C -0.048612 4 C 0.135633 5 C 0.046124 6 H -0.011954 7 H -0.011794 8 C -0.106669 9 C -0.106669 10 H 0.002082 11 C 1.123610 12 O -0.875695 13 C 1.123610 14 O -0.700955 15 O -0.700955 16 H 0.002082 17 H -0.012786 18 H 0.034357 19 H 0.034357 20 H -0.012786 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.122847 2 C -0.014255 3 C -0.014255 4 C 0.122847 5 C 0.022376 8 C -0.104587 9 C -0.104587 11 C 1.123610 12 O -0.875695 13 C 1.123610 14 O -0.700955 15 O -0.700955 Electronic spatial extent (au): = 1613.9327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2909 Y= 4.6934 Z= -0.0000 Tot= 4.8677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7136 YY= -74.4336 ZZ= -76.3409 XY= -0.8889 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7825 YY= -2.9376 ZZ= -4.8449 XY= -0.8889 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2346 YYY= 6.7712 ZZZ= -0.0000 XYY= 8.6141 XXY= -7.6344 XXZ= -0.0000 XZZ= 2.4401 YZZ= 24.7030 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.0583 YYYY= -1148.0315 ZZZZ= -744.0925 XXXY= -2.5797 XXXZ= -0.0000 YYYX= 14.6651 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -218.3309 XXZZ= -143.5878 YYZZ= -330.6935 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.2228 N-N= 7.135091402793D+02 E-N=-2.763465672350D+03 KE= 5.682905428657D+02 Symmetry A' KE= 3.398548758226D+02 Symmetry A" KE= 2.284356670431D+02 Exact polarizability: 65.877 4.685 93.045 0.000 -0.000 101.298 Approx polarizability: 100.994 8.200 130.276 0.000 0.000 178.303 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0009 0.0009 3.6728 6.2248 10.6582 Low frequencies --- 86.9607 140.3803 187.7986 Diagonal vibrational polarizability: 9.5707842 10.7120457 16.8394902 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 -- 86.9547 140.3798 187.7986 Red. masses -- 4.8545 14.3878 5.6499 Frc consts -- 0.0216 0.1671 0.1174 IR Inten -- 0.0274 4.6281 3.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.08 0.05 -0.05 0.00 -0.09 0.11 0.00 2 6 0.11 0.01 -0.05 -0.03 -0.00 -0.00 0.12 0.01 -0.00 3 6 -0.11 -0.01 -0.05 -0.03 -0.00 0.00 0.12 0.01 0.00 4 6 -0.17 -0.02 0.08 0.05 -0.05 -0.00 -0.09 0.11 -0.00 5 6 -0.00 0.00 0.24 0.05 -0.10 -0.00 -0.11 0.28 -0.00 6 1 -0.00 0.00 0.35 0.11 -0.14 -0.00 -0.23 0.34 0.00 7 1 0.00 0.00 0.33 -0.00 -0.15 -0.00 0.01 0.38 -0.00 8 6 -0.06 0.02 -0.04 0.07 -0.00 0.00 -0.20 0.02 -0.00 9 6 0.06 -0.02 -0.04 0.07 -0.00 -0.00 -0.20 0.02 0.00 10 1 0.11 -0.13 -0.12 0.07 -0.00 -0.00 -0.18 0.02 -0.05 11 6 -0.06 0.03 -0.04 0.06 -0.00 0.00 -0.02 -0.06 0.00 12 8 0.00 -0.00 -0.04 0.60 -0.22 0.00 0.25 -0.17 -0.00 13 6 0.06 -0.03 -0.04 0.06 -0.00 -0.00 -0.02 -0.06 -0.00 14 8 0.22 -0.09 -0.04 -0.43 0.20 -0.01 0.06 -0.11 0.00 15 8 -0.22 0.09 -0.04 -0.43 0.20 0.01 0.06 -0.11 -0.00 16 1 -0.11 0.13 -0.12 0.07 -0.00 0.00 -0.18 0.02 0.05 17 1 -0.32 -0.05 0.14 0.04 -0.07 -0.00 -0.10 0.18 -0.00 18 1 -0.21 -0.02 -0.14 -0.08 0.03 0.00 0.26 -0.08 0.00 19 1 0.21 0.02 -0.14 -0.08 0.03 -0.00 0.26 -0.08 -0.00 20 1 0.32 0.05 0.14 0.04 -0.07 0.00 -0.10 0.18 0.00 4 5 6 A" A' A' Frequencies -- 207.4823 324.1688 425.7362 Red. masses -- 5.3822 4.6427 5.6459 Frc consts -- 0.1365 0.2875 0.6029 IR Inten -- 1.1873 5.4459 7.1062 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.13 0.01 -0.11 -0.08 -0.00 -0.09 -0.00 0.00 2 6 0.05 0.07 -0.21 0.10 -0.22 -0.00 0.06 -0.10 -0.00 3 6 -0.05 -0.07 -0.21 0.10 -0.22 0.00 0.06 -0.10 0.00 4 6 -0.03 -0.13 0.01 -0.11 -0.08 0.00 -0.09 -0.00 -0.00 5 6 0.00 -0.00 0.06 -0.11 -0.03 -0.00 -0.07 -0.07 -0.00 6 1 0.00 -0.00 0.20 -0.17 -0.00 -0.00 0.01 -0.11 -0.00 7 1 0.00 -0.00 -0.03 -0.07 0.01 -0.00 -0.14 -0.14 0.00 8 6 0.05 -0.00 0.15 -0.05 0.01 0.02 0.05 0.13 -0.04 9 6 -0.05 0.00 0.15 -0.05 0.01 -0.02 0.05 0.13 0.04 10 1 -0.07 -0.05 0.21 -0.07 0.08 0.01 0.03 0.27 0.04 11 6 -0.05 -0.07 0.06 0.02 0.06 -0.00 0.09 0.09 -0.01 12 8 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.07 0.27 0.00 13 6 0.05 0.07 0.06 0.02 0.06 0.00 0.09 0.09 0.01 14 8 -0.00 0.25 -0.01 0.07 0.21 -0.07 -0.11 -0.18 0.16 15 8 0.00 -0.25 -0.01 0.07 0.21 0.07 -0.11 -0.18 -0.16 16 1 0.07 0.05 0.21 -0.07 0.08 -0.01 0.03 0.27 -0.04 17 1 -0.04 -0.33 0.02 -0.09 -0.08 -0.00 -0.10 0.01 0.00 18 1 -0.10 -0.14 -0.33 0.38 -0.41 0.01 0.36 -0.30 0.01 19 1 0.10 0.14 -0.33 0.38 -0.41 -0.01 0.36 -0.30 -0.01 20 1 0.04 0.33 0.02 -0.09 -0.08 0.00 -0.10 0.01 -0.00 7 8 9 A" A' A" Frequencies -- 431.0719 507.4531 522.3230 Red. masses -- 4.4039 2.0424 4.4084 Frc consts -- 0.4822 0.3099 0.7086 IR Inten -- 1.2274 0.9632 0.5764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.11 0.00 -0.07 -0.00 0.03 -0.03 -0.03 2 6 -0.17 0.19 0.04 -0.06 -0.05 0.00 -0.15 0.08 -0.01 3 6 0.17 -0.19 0.04 -0.06 -0.05 -0.00 0.15 -0.08 -0.01 4 6 0.06 -0.14 0.11 0.00 -0.07 0.00 -0.03 0.03 -0.03 5 6 -0.00 -0.00 0.13 -0.06 0.20 -0.00 -0.00 0.00 -0.01 6 1 0.00 -0.00 0.25 -0.48 0.42 0.00 -0.00 0.00 -0.07 7 1 -0.00 -0.00 -0.05 0.32 0.54 -0.00 0.00 0.00 0.09 8 6 0.03 -0.07 0.02 0.08 -0.03 0.01 -0.17 -0.02 -0.09 9 6 -0.03 0.07 0.02 0.08 -0.03 -0.01 0.17 0.02 -0.09 10 1 -0.04 0.03 0.04 0.05 0.05 0.02 0.25 0.19 -0.32 11 6 -0.02 0.08 -0.08 0.07 -0.02 -0.01 0.17 -0.04 0.09 12 8 0.00 0.00 -0.08 -0.02 0.03 -0.00 -0.00 -0.00 0.09 13 6 0.02 -0.08 -0.08 0.07 -0.02 0.01 -0.17 0.04 0.09 14 8 -0.05 -0.07 -0.09 -0.02 0.00 0.02 0.12 0.12 0.01 15 8 0.05 0.07 -0.09 -0.02 0.00 -0.02 -0.12 -0.12 0.01 16 1 0.04 -0.03 0.04 0.05 0.05 -0.02 -0.25 -0.19 -0.32 17 1 0.02 -0.09 0.12 0.02 -0.11 -0.00 -0.05 0.12 -0.03 18 1 0.37 -0.39 -0.04 -0.19 0.04 -0.00 0.31 -0.18 -0.00 19 1 -0.37 0.39 -0.04 -0.19 0.04 0.00 -0.31 0.18 -0.00 20 1 -0.02 0.09 0.12 0.02 -0.11 0.00 0.05 -0.12 -0.03 10 11 12 A' A" A' Frequencies -- 616.5830 639.9841 652.8903 Red. masses -- 12.3772 4.3622 4.2090 Frc consts -- 2.7724 1.0527 1.0571 IR Inten -- 1.1254 16.9360 15.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.00 -0.09 0.11 0.04 0.10 -0.11 0.03 2 6 -0.00 -0.02 0.00 0.14 -0.04 0.04 0.01 -0.10 -0.00 3 6 -0.00 -0.02 -0.00 -0.14 0.04 0.04 0.01 -0.10 0.00 4 6 0.03 -0.03 0.00 0.09 -0.11 0.04 0.10 -0.11 -0.03 5 6 0.02 -0.02 -0.00 -0.00 0.00 -0.08 0.08 -0.02 -0.00 6 1 -0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.11 0.08 0.00 7 1 0.03 -0.01 -0.00 -0.00 -0.00 -0.29 0.24 0.13 -0.00 8 6 -0.02 0.04 0.11 -0.07 -0.11 0.11 -0.12 0.00 -0.02 9 6 -0.02 0.04 -0.11 0.07 0.11 0.11 -0.12 0.00 0.02 10 1 -0.05 -0.21 0.04 0.07 0.33 0.04 -0.06 -0.17 -0.05 11 6 -0.10 0.05 -0.41 0.23 0.07 -0.01 -0.18 0.15 0.03 12 8 -0.04 -0.24 -0.00 -0.00 -0.00 -0.02 0.16 0.16 -0.00 13 6 -0.10 0.05 0.41 -0.23 -0.07 -0.01 -0.18 0.15 -0.03 14 8 0.07 0.11 0.43 0.05 -0.03 -0.10 0.05 -0.03 0.00 15 8 0.07 0.11 -0.43 -0.05 0.03 -0.10 0.05 -0.03 -0.00 16 1 -0.05 -0.21 -0.04 -0.07 -0.33 0.04 -0.06 -0.17 0.05 17 1 0.08 -0.09 -0.01 0.18 -0.19 0.02 0.10 -0.10 -0.03 18 1 -0.04 0.01 -0.00 -0.33 0.14 0.01 -0.47 0.21 -0.01 19 1 -0.04 0.01 0.00 0.33 -0.14 0.01 -0.47 0.21 0.01 20 1 0.08 -0.09 0.01 -0.18 0.19 0.02 0.10 -0.10 0.03 13 14 15 A" A' A" Frequencies -- 689.3607 738.4550 774.1546 Red. masses -- 7.6885 1.7955 4.8396 Frc consts -- 2.1527 0.5769 1.7089 IR Inten -- 3.1051 20.1700 12.9182 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 -0.06 0.02 0.00 0.04 -0.00 -0.16 -0.01 2 6 0.11 0.04 0.17 -0.13 0.01 0.01 -0.11 -0.15 -0.12 3 6 -0.11 -0.04 0.17 -0.13 0.01 -0.01 0.11 0.15 -0.12 4 6 -0.05 -0.13 -0.06 0.02 0.00 -0.04 0.00 0.16 -0.01 5 6 0.00 0.00 -0.05 0.11 0.04 -0.00 0.00 0.00 0.13 6 1 -0.00 0.00 0.20 0.01 0.09 -0.00 0.00 0.00 -0.14 7 1 0.00 0.00 -0.21 0.20 0.11 -0.00 0.00 0.00 0.50 8 6 0.05 -0.17 -0.21 0.03 -0.00 -0.01 -0.02 -0.10 0.11 9 6 -0.05 0.17 -0.21 0.03 -0.00 0.01 0.02 0.10 0.11 10 1 -0.02 0.10 -0.25 0.04 -0.11 0.03 -0.03 0.13 0.21 11 6 -0.19 0.24 0.09 -0.08 0.03 0.01 -0.03 0.21 0.02 12 8 0.00 0.00 0.17 0.03 -0.01 0.00 -0.00 -0.00 0.08 13 6 0.19 -0.24 0.09 -0.08 0.03 -0.01 0.03 -0.21 0.02 14 8 -0.01 0.16 -0.05 0.02 -0.01 -0.01 -0.02 0.02 -0.11 15 8 0.01 -0.16 -0.05 0.02 -0.01 0.01 0.02 -0.02 -0.11 16 1 0.02 -0.10 -0.25 0.04 -0.11 -0.03 0.03 -0.13 0.21 17 1 -0.09 0.12 -0.06 -0.05 -0.08 -0.01 -0.11 0.02 0.03 18 1 -0.22 0.01 0.15 0.53 -0.34 0.10 0.21 0.27 0.08 19 1 0.22 -0.01 0.15 0.53 -0.34 -0.10 -0.21 -0.27 0.08 20 1 0.09 -0.12 -0.06 -0.05 -0.08 0.01 0.11 -0.02 0.03 16 17 18 A' A" A' Frequencies -- 809.0952 824.0008 860.9929 Red. masses -- 4.5747 4.5387 4.3622 Frc consts -- 1.7645 1.8157 1.9053 IR Inten -- 0.2359 0.9894 17.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.19 -0.17 0.04 0.01 0.04 -0.06 -0.05 2 6 -0.04 -0.12 0.01 -0.02 -0.11 -0.06 -0.02 0.12 0.01 3 6 -0.04 -0.12 -0.01 0.02 0.11 -0.06 -0.02 0.12 -0.01 4 6 -0.01 0.02 -0.19 0.17 -0.04 0.01 0.04 -0.06 0.05 5 6 0.32 0.07 0.00 -0.00 0.00 0.25 0.01 -0.00 -0.00 6 1 0.40 0.02 0.00 -0.00 -0.00 0.46 0.06 -0.03 -0.00 7 1 0.22 -0.03 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 8 6 -0.13 0.08 -0.05 0.18 -0.03 -0.18 -0.18 -0.18 0.11 9 6 -0.13 0.08 0.05 -0.18 0.03 -0.18 -0.18 -0.18 -0.11 10 1 -0.03 0.15 -0.19 -0.27 0.29 -0.08 -0.04 -0.13 -0.43 11 6 0.14 -0.06 -0.02 0.09 -0.08 0.01 0.14 -0.03 -0.03 12 8 -0.08 -0.02 0.00 0.00 0.00 0.04 0.02 0.20 -0.00 13 6 0.14 -0.06 0.02 -0.09 0.08 0.01 0.14 -0.03 0.03 14 8 -0.03 0.02 0.01 0.04 0.02 0.03 -0.02 0.04 0.04 15 8 -0.03 0.02 -0.01 -0.04 -0.02 0.03 -0.02 0.04 -0.04 16 1 -0.03 0.15 0.19 0.27 -0.29 -0.08 -0.04 -0.13 0.43 17 1 -0.29 0.08 -0.10 -0.07 -0.05 0.09 0.09 -0.17 0.03 18 1 -0.18 0.13 0.17 0.02 0.22 0.06 0.31 -0.11 -0.02 19 1 -0.18 0.13 -0.17 -0.02 -0.22 0.06 0.31 -0.11 0.02 20 1 -0.29 0.08 0.10 0.07 0.05 0.09 0.09 -0.17 -0.03 19 20 21 A' A' A" Frequencies -- 908.3475 911.1503 912.8159 Red. masses -- 3.1742 2.3654 2.6160 Frc consts -- 1.5431 1.1570 1.2843 IR Inten -- 8.5055 0.9574 44.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.12 -0.01 -0.08 -0.08 -0.16 -0.06 -0.10 0.15 2 6 0.01 0.06 -0.00 0.04 0.07 0.01 0.03 0.08 -0.05 3 6 0.01 0.06 0.00 0.04 0.07 -0.01 -0.03 -0.08 -0.05 4 6 0.10 -0.12 0.01 -0.08 -0.08 0.16 0.06 0.10 0.15 5 6 -0.05 -0.08 0.00 0.18 -0.01 -0.00 -0.00 -0.00 -0.05 6 1 -0.30 0.05 0.00 0.05 0.07 -0.00 -0.00 -0.00 -0.49 7 1 0.19 0.13 0.00 0.31 0.10 -0.00 -0.00 -0.00 -0.14 8 6 -0.07 0.21 0.05 -0.01 0.02 -0.03 0.05 0.03 -0.04 9 6 -0.07 0.21 -0.05 -0.01 0.02 0.03 -0.05 -0.03 -0.04 10 1 0.01 0.31 -0.25 -0.11 0.13 0.19 -0.07 -0.05 -0.01 11 6 0.02 -0.01 0.03 -0.01 0.00 -0.00 0.01 0.01 -0.03 12 8 -0.06 -0.11 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.15 13 6 0.02 -0.01 -0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.03 14 8 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.01 0.01 -0.04 15 8 -0.02 -0.03 0.03 0.00 0.00 -0.00 -0.01 -0.01 -0.04 16 1 0.01 0.31 0.25 -0.11 0.13 -0.19 0.07 0.05 -0.01 17 1 0.29 -0.24 -0.05 -0.42 -0.14 0.28 -0.01 0.25 0.17 18 1 0.17 -0.06 -0.02 -0.05 -0.04 -0.19 -0.27 -0.17 -0.32 19 1 0.17 -0.06 0.02 -0.05 -0.04 0.19 0.27 0.17 -0.32 20 1 0.29 -0.24 0.05 -0.42 -0.14 -0.28 0.01 -0.25 0.17 22 23 24 A" A" A" Frequencies -- 927.6668 941.0148 960.0310 Red. masses -- 2.7257 1.8309 2.5586 Frc consts -- 1.3820 0.9553 1.3894 IR Inten -- 4.1362 38.4329 125.3224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.14 0.03 0.02 -0.01 0.00 0.07 -0.04 2 6 -0.02 -0.12 -0.06 0.09 -0.06 0.01 -0.11 0.01 0.02 3 6 0.02 0.12 -0.06 -0.09 0.06 0.01 0.11 -0.01 0.02 4 6 0.08 -0.07 0.14 -0.03 -0.02 -0.01 -0.00 -0.07 -0.04 5 6 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 -0.00 0.00 0.02 6 1 0.00 0.00 -0.23 -0.00 -0.00 0.09 0.00 -0.00 0.27 7 1 -0.00 -0.00 -0.42 -0.00 0.00 -0.06 -0.00 -0.00 -0.06 8 6 -0.11 0.04 -0.05 0.03 0.04 0.01 -0.04 0.09 0.02 9 6 0.11 -0.04 -0.05 -0.03 -0.04 0.01 0.04 -0.09 0.02 10 1 0.23 -0.17 -0.26 -0.04 -0.09 0.05 0.07 -0.23 -0.01 11 6 -0.08 0.03 0.02 0.03 -0.02 -0.05 -0.01 -0.04 -0.08 12 8 0.00 0.00 -0.04 -0.00 -0.00 0.15 0.00 -0.00 0.21 13 6 0.08 -0.03 0.02 -0.03 0.02 -0.05 0.01 0.04 -0.08 14 8 -0.02 0.01 0.02 0.01 -0.00 -0.05 -0.00 -0.01 -0.06 15 8 0.02 -0.01 0.02 -0.01 0.00 -0.05 0.00 0.01 -0.06 16 1 -0.23 0.17 -0.26 0.04 0.09 0.05 -0.07 0.23 -0.01 17 1 -0.07 -0.26 0.20 -0.01 -0.08 -0.02 0.10 -0.20 -0.08 18 1 0.19 0.11 0.06 0.58 -0.32 0.08 -0.37 0.38 0.09 19 1 -0.19 -0.11 0.06 -0.58 0.32 0.08 0.37 -0.38 0.09 20 1 0.07 0.26 0.20 0.01 0.08 -0.02 -0.10 0.20 -0.08 25 26 27 A' A" A' Frequencies -- 965.2789 1008.7938 1025.0746 Red. masses -- 3.1838 1.8271 1.9984 Frc consts -- 1.7478 1.0955 1.2372 IR Inten -- 1.6745 0.4504 4.3204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.18 -0.12 -0.03 -0.03 -0.09 -0.02 0.06 2 6 0.08 0.14 0.01 0.07 0.02 -0.01 0.05 0.02 0.02 3 6 0.08 0.14 -0.01 -0.07 -0.02 -0.01 0.05 0.02 -0.02 4 6 -0.05 -0.09 -0.18 0.12 0.03 -0.03 -0.09 -0.02 -0.06 5 6 -0.07 -0.11 -0.00 -0.00 0.00 0.10 0.02 0.05 -0.00 6 1 -0.42 0.08 0.00 0.00 -0.00 0.29 0.16 -0.03 -0.00 7 1 0.19 0.13 0.00 -0.00 -0.00 0.36 -0.14 -0.09 -0.00 8 6 -0.00 -0.03 -0.14 -0.08 0.05 -0.01 0.07 -0.00 0.13 9 6 -0.00 -0.03 0.14 0.08 -0.05 -0.01 0.07 -0.00 -0.13 10 1 -0.04 -0.16 0.27 0.11 -0.06 -0.07 0.17 0.04 -0.35 11 6 0.01 -0.02 -0.02 -0.04 0.03 0.01 -0.05 0.04 0.02 12 8 0.01 0.03 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 13 6 0.01 -0.02 0.02 0.04 -0.03 0.01 -0.05 0.04 -0.02 14 8 0.01 0.02 0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 15 8 0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 16 1 -0.04 -0.16 -0.27 -0.11 0.06 -0.07 0.17 0.04 0.35 17 1 -0.19 -0.12 -0.14 0.50 0.11 -0.16 -0.22 -0.39 -0.01 18 1 0.18 0.24 0.15 0.01 -0.18 -0.12 -0.01 0.22 0.14 19 1 0.18 0.24 -0.15 -0.01 0.18 -0.12 -0.01 0.22 -0.14 20 1 -0.19 -0.12 0.14 -0.50 -0.11 -0.16 -0.22 -0.39 0.01 28 29 30 A' A" A' Frequencies -- 1043.1440 1099.3741 1131.3695 Red. masses -- 1.3466 3.8535 1.2334 Frc consts -- 0.8633 2.7441 0.9301 IR Inten -- 4.2820 135.9902 0.9745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 0.02 0.01 -0.00 0.01 0.02 -0.07 2 6 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.03 -0.05 3 6 -0.01 0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.03 0.05 4 6 0.03 -0.06 0.01 -0.02 -0.01 -0.00 0.01 0.02 0.07 5 6 -0.02 0.14 -0.00 -0.00 0.00 -0.01 -0.00 -0.05 -0.00 6 1 0.42 -0.10 0.00 0.00 -0.00 0.06 -0.12 0.02 -0.00 7 1 -0.41 -0.21 -0.00 -0.00 -0.00 0.01 0.13 0.07 0.00 8 6 -0.01 0.01 -0.03 0.08 0.20 -0.06 -0.01 -0.00 0.01 9 6 -0.01 0.01 0.03 -0.08 -0.20 -0.06 -0.01 -0.00 -0.01 10 1 -0.18 0.10 0.34 -0.15 -0.52 0.21 -0.05 0.04 0.05 11 6 0.00 -0.01 -0.01 0.14 0.19 0.13 0.00 -0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 -0.10 -0.00 0.00 0.00 13 6 0.00 -0.01 0.01 -0.14 -0.19 0.13 0.00 -0.00 -0.00 14 8 -0.00 0.00 -0.00 0.02 0.01 -0.02 -0.00 -0.00 -0.00 15 8 -0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 16 1 -0.18 0.10 -0.34 0.15 0.52 0.21 -0.05 0.04 -0.05 17 1 0.12 -0.30 -0.02 0.07 -0.15 -0.03 -0.04 0.04 0.09 18 1 0.06 0.07 0.12 -0.01 0.02 0.02 0.16 0.32 0.57 19 1 0.06 0.07 -0.12 0.01 -0.02 0.02 0.16 0.32 -0.57 20 1 0.12 -0.30 0.02 -0.07 0.15 -0.03 -0.04 0.04 -0.09 31 32 33 A" A' A" Frequencies -- 1138.2448 1172.7951 1192.6267 Red. masses -- 1.1461 1.6330 1.6836 Frc consts -- 0.8749 1.3233 1.4109 IR Inten -- 0.1521 2.1134 0.8815 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.06 0.07 0.03 0.08 -0.02 0.08 2 6 0.00 0.00 0.01 0.01 -0.00 0.01 -0.04 -0.05 -0.03 3 6 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.04 0.05 -0.03 4 6 -0.02 -0.02 0.02 -0.06 0.07 -0.03 -0.08 0.02 0.08 5 6 0.00 0.00 -0.02 0.07 -0.08 0.00 0.00 -0.00 -0.09 6 1 0.00 -0.00 -0.45 -0.15 0.05 -0.00 -0.00 0.00 0.60 7 1 -0.00 -0.00 0.63 0.28 0.11 0.00 0.00 0.00 -0.14 8 6 0.05 -0.04 -0.02 -0.00 -0.02 0.11 0.06 -0.06 0.01 9 6 -0.05 0.04 -0.02 -0.00 -0.02 -0.11 -0.06 0.06 0.01 10 1 0.06 -0.09 -0.20 -0.26 0.14 0.37 0.07 -0.15 -0.19 11 6 0.01 -0.02 -0.00 -0.00 -0.02 -0.01 0.02 -0.01 0.00 12 8 0.00 0.00 0.01 0.01 0.03 0.00 -0.00 -0.00 -0.01 13 6 -0.01 0.02 -0.00 -0.00 -0.02 0.01 -0.02 0.01 0.00 14 8 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 15 8 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 16 1 -0.06 0.09 -0.20 -0.26 0.14 -0.37 -0.07 0.15 -0.19 17 1 0.19 -0.32 -0.04 0.33 -0.20 -0.16 0.41 0.18 -0.09 18 1 0.00 0.03 0.05 -0.05 -0.01 -0.07 0.01 0.03 -0.08 19 1 -0.00 -0.03 0.05 -0.05 -0.01 0.07 -0.01 -0.03 -0.08 20 1 -0.19 0.32 -0.04 0.33 -0.20 0.16 -0.41 -0.18 -0.09 34 35 36 A' A' A" Frequencies -- 1240.7742 1261.1578 1261.8472 Red. masses -- 6.1854 1.4053 1.2614 Frc consts -- 5.6105 1.3169 1.1834 IR Inten -- 210.8409 10.9142 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.01 -0.03 -0.07 0.02 -0.05 0.07 -0.02 2 6 -0.00 0.02 -0.00 0.00 0.03 -0.02 0.02 0.00 -0.02 3 6 -0.00 0.02 0.00 0.00 0.03 0.02 -0.02 -0.00 -0.02 4 6 -0.03 -0.00 -0.01 -0.03 -0.07 -0.02 0.05 -0.07 -0.02 5 6 0.04 -0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 0.00 6 1 0.03 0.00 -0.00 0.06 0.01 -0.00 -0.00 -0.00 -0.11 7 1 0.08 0.04 0.00 -0.03 -0.04 0.00 0.00 0.00 0.20 8 6 -0.04 -0.19 -0.07 0.03 -0.04 0.01 0.01 -0.04 0.03 9 6 -0.04 -0.19 0.07 0.03 -0.04 -0.01 -0.01 0.04 0.03 10 1 -0.09 0.42 -0.02 -0.02 0.53 -0.10 0.12 -0.41 -0.09 11 6 0.10 0.33 0.15 -0.06 -0.04 -0.03 0.02 -0.01 -0.00 12 8 -0.09 -0.24 -0.00 0.03 0.03 0.00 -0.00 -0.00 -0.00 13 6 0.10 0.33 -0.15 -0.06 -0.04 0.03 -0.02 0.01 -0.00 14 8 -0.01 -0.03 0.08 0.01 0.01 -0.00 0.00 -0.00 0.00 15 8 -0.01 -0.03 -0.08 0.01 0.01 0.00 -0.00 0.00 0.00 16 1 -0.09 0.42 0.02 -0.02 0.53 0.10 -0.12 0.41 -0.09 17 1 0.27 0.03 -0.11 0.12 0.40 -0.08 -0.19 0.46 0.04 18 1 0.03 0.01 0.01 0.04 0.02 0.03 0.04 0.10 0.12 19 1 0.03 0.01 -0.01 0.04 0.02 -0.03 -0.04 -0.10 0.12 20 1 0.27 0.03 0.11 0.12 0.40 0.08 0.19 -0.46 0.04 37 38 39 A" A" A' Frequencies -- 1291.7047 1301.0599 1318.6229 Red. masses -- 1.5564 1.3238 1.7036 Frc consts -- 1.5300 1.3203 1.7453 IR Inten -- 0.4038 0.5415 7.1031 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.05 -0.06 -0.02 -0.01 -0.05 -0.10 0.01 2 6 -0.02 -0.04 -0.01 -0.02 -0.04 0.04 0.01 0.02 -0.03 3 6 0.02 0.04 -0.01 0.02 0.04 0.04 0.01 0.02 0.03 4 6 -0.02 -0.09 0.05 0.06 0.02 -0.01 -0.05 -0.10 -0.01 5 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.12 0.03 0.04 0.00 6 1 -0.00 -0.00 0.02 -0.00 0.00 0.46 0.13 -0.01 -0.00 7 1 0.00 0.00 0.50 -0.00 -0.00 0.41 -0.04 -0.04 -0.00 8 6 -0.06 0.01 -0.06 0.01 0.00 0.02 0.00 0.05 0.10 9 6 0.06 -0.01 -0.06 -0.01 -0.00 0.02 0.00 0.05 -0.10 10 1 -0.22 0.15 0.47 0.05 -0.03 -0.11 -0.07 -0.43 0.21 11 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.04 0.04 0.03 12 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.00 13 6 0.01 0.01 -0.01 0.00 -0.00 0.00 0.04 0.04 -0.03 14 8 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 15 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.01 16 1 0.22 -0.15 0.47 -0.05 0.03 -0.11 -0.07 -0.43 -0.21 17 1 0.08 0.22 0.01 -0.34 -0.14 0.13 0.07 0.46 -0.07 18 1 0.00 0.04 -0.02 -0.10 -0.18 -0.28 0.03 0.03 0.04 19 1 -0.00 -0.04 -0.02 0.10 0.18 -0.28 0.03 0.03 -0.04 20 1 -0.08 -0.22 0.01 0.34 0.14 0.13 0.07 0.46 0.07 40 41 42 A" A' A" Frequencies -- 1323.9768 1331.2507 1370.7713 Red. masses -- 1.5710 1.6724 1.7352 Frc consts -- 1.6225 1.7462 1.9210 IR Inten -- 3.0482 2.5537 5.6490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.01 -0.11 -0.01 -0.06 -0.03 -0.07 0.04 2 6 0.00 0.01 -0.02 0.01 0.00 -0.03 0.06 0.11 -0.06 3 6 -0.00 -0.01 -0.02 0.01 0.00 0.03 -0.06 -0.11 -0.06 4 6 -0.02 -0.05 0.01 -0.11 -0.01 0.06 0.03 0.07 0.04 5 6 0.00 -0.00 -0.04 0.07 0.02 -0.00 0.00 0.00 -0.09 6 1 -0.00 0.00 0.02 0.11 0.01 0.00 0.00 -0.00 0.45 7 1 -0.00 -0.00 0.19 0.08 0.02 0.00 -0.00 -0.00 0.16 8 6 0.05 0.12 0.05 0.00 0.02 -0.10 -0.01 -0.01 -0.02 9 6 -0.05 -0.12 0.05 0.00 0.02 0.10 0.01 0.01 -0.02 10 1 0.06 0.48 -0.38 0.20 -0.21 -0.23 -0.02 -0.02 0.07 11 6 -0.02 0.03 0.01 -0.01 -0.02 -0.02 -0.01 -0.00 -0.00 12 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.02 -0.03 0.01 -0.01 -0.02 0.02 0.01 0.00 -0.00 14 8 -0.01 -0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 0.00 15 8 0.01 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 16 1 -0.06 -0.48 -0.38 0.20 -0.21 0.23 0.02 0.02 0.07 17 1 -0.02 0.24 0.01 0.53 -0.12 -0.16 -0.09 -0.16 0.10 18 1 0.04 0.09 0.12 0.00 0.05 0.08 0.13 0.25 0.48 19 1 -0.04 -0.09 0.12 0.00 0.05 -0.08 -0.13 -0.25 0.48 20 1 0.02 -0.24 0.01 0.53 -0.12 0.16 0.09 0.16 0.10 43 44 45 A' A' A" Frequencies -- 1537.9012 1653.0664 1871.4923 Red. masses -- 1.1066 5.5873 13.1055 Frc consts -- 1.5421 8.9957 27.0445 IR Inten -- 4.7202 0.8966 542.5827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.01 -0.01 -0.06 -0.01 0.01 0.00 2 6 0.00 0.00 0.02 -0.02 -0.04 0.45 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.02 -0.02 -0.04 -0.45 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.01 -0.01 -0.01 0.06 0.01 -0.01 0.00 5 6 -0.09 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 6 1 0.62 -0.37 -0.00 -0.11 0.05 0.00 -0.00 -0.00 0.02 7 1 0.48 0.49 -0.00 -0.06 -0.08 0.00 0.00 0.00 0.01 8 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.03 -0.04 9 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.03 -0.04 10 1 0.00 0.01 -0.00 0.01 -0.04 -0.02 -0.01 -0.04 0.05 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.11 -0.29 0.50 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 0.11 0.29 0.50 14 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.16 -0.35 15 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.16 -0.35 16 1 0.00 0.01 0.00 0.01 -0.04 0.02 0.01 0.04 0.05 17 1 -0.01 0.01 -0.01 0.13 0.23 0.01 -0.00 0.03 0.01 18 1 0.01 0.01 -0.01 0.22 0.39 0.07 -0.00 0.00 0.00 19 1 0.01 0.01 0.01 0.22 0.39 -0.07 0.00 -0.00 0.00 20 1 -0.01 0.01 0.01 0.13 0.23 -0.01 0.00 -0.03 0.01 46 47 48 A' A' A" Frequencies -- 1937.2523 3075.8597 3118.8497 Red. masses -- 12.9094 1.0644 1.0868 Frc consts -- 28.5450 5.9331 6.2283 IR Inten -- 148.5715 23.6286 3.4220 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 -0.00 -0.00 -0.06 -0.04 0.00 -0.00 0.00 0.00 6 1 -0.02 0.01 0.00 0.41 0.80 -0.00 -0.00 -0.00 0.00 7 1 -0.01 -0.00 0.00 0.27 -0.32 -0.00 0.00 -0.00 0.00 8 6 0.01 0.04 0.03 -0.00 -0.00 0.00 0.05 0.01 -0.03 9 6 0.01 0.04 -0.03 -0.00 -0.00 -0.00 -0.05 -0.01 -0.03 10 1 0.00 -0.06 0.06 0.00 0.00 0.00 0.63 0.10 0.30 11 6 -0.10 -0.25 0.53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 8 0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.10 -0.25 -0.53 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 8 0.06 0.15 0.33 0.00 0.00 -0.00 -0.00 0.00 0.00 15 8 0.06 0.15 -0.33 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.00 -0.06 -0.06 0.00 0.00 -0.00 -0.63 -0.10 0.30 17 1 0.01 -0.03 -0.02 -0.02 -0.00 -0.05 -0.01 -0.00 -0.03 18 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.03 0.02 -0.02 -0.00 0.05 0.01 0.00 -0.03 49 50 51 A' A' A" Frequencies -- 3126.5997 3140.7702 3148.6324 Red. masses -- 1.0866 1.1020 1.0877 Frc consts -- 6.2582 6.4046 6.3533 IR Inten -- 7.3575 17.3271 25.2115 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 0.02 0.00 -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 -0.02 -0.00 -0.06 5 6 -0.00 0.00 0.00 0.03 -0.08 -0.00 0.00 -0.00 0.00 6 1 -0.00 -0.01 -0.00 0.20 0.35 0.00 0.00 0.00 -0.00 7 1 0.03 -0.03 -0.00 -0.59 0.65 0.00 -0.00 0.00 -0.00 8 6 -0.05 -0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.05 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.62 0.10 0.30 0.01 0.00 0.00 0.03 0.00 0.01 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 0.62 0.10 -0.30 0.01 0.00 -0.00 -0.03 -0.00 0.01 17 1 0.02 0.00 0.07 0.05 0.01 0.15 0.23 0.02 0.66 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 20 1 0.02 0.00 -0.07 0.05 0.01 -0.15 -0.23 -0.02 0.66 52 53 54 A' A" A' Frequencies -- 3150.7807 3215.5437 3238.3522 Red. masses -- 1.0910 1.0865 1.1057 Frc consts -- 6.3816 6.6191 6.8317 IR Inten -- 4.5897 4.2551 13.4582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.03 0.04 0.04 -0.03 -0.04 -0.05 3 6 -0.00 -0.00 0.00 -0.03 -0.04 0.04 -0.03 -0.04 0.05 4 6 -0.02 -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 0.15 -0.17 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.07 -0.01 -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 -0.07 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.22 0.02 0.64 -0.02 -0.00 -0.04 -0.01 -0.00 -0.04 18 1 0.02 0.02 -0.03 0.31 0.46 -0.43 0.31 0.46 -0.43 19 1 0.02 0.02 0.03 -0.31 -0.46 -0.43 0.31 0.46 0.43 20 1 0.22 0.02 -0.64 0.02 0.00 -0.04 -0.01 -0.00 0.04 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 1145.694217 1754.675639 2498.903729 X -0.001103 0.000000 0.999999 Y 0.999999 -0.000000 0.001103 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) 0.07560 0.04936 0.03466 Rotational constants (GHZ): 1.57524 1.02853 0.72221 Zero-point vibrational energy 410874.7 (Joules/Mol) 98.20140 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.11 201.98 270.20 298.52 466.41 (Kelvin) 612.54 620.22 730.11 751.51 887.13 920.79 939.36 991.84 1062.47 1113.84 1164.11 1185.55 1238.78 1306.91 1310.94 1313.34 1334.71 1353.91 1381.27 1388.82 1451.43 1474.85 1500.85 1581.75 1627.79 1637.68 1687.39 1715.92 1785.20 1814.52 1815.52 1858.47 1871.93 1897.20 1904.91 1915.37 1972.23 2212.70 2378.39 2692.66 2787.27 4425.48 4487.33 4498.48 4518.87 4530.18 4533.27 4626.45 4659.27 Zero-point correction= 0.156494 (Hartree/Particle) Thermal correction to Energy= 0.164844 Thermal correction to Enthalpy= 0.165788 Thermal correction to Gibbs Free Energy= 0.122800 Sum of electronic and zero-point Energies= -573.269754 Sum of electronic and thermal Energies= -573.261404 Sum of electronic and thermal Enthalpies= -573.260460 Sum of electronic and thermal Free Energies= -573.303448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.441 34.328 90.476 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 29.997 Vibrational 101.664 28.366 19.285 Vibration 1 0.601 1.958 3.727 Vibration 2 0.615 1.913 2.799 Vibration 3 0.632 1.857 2.249 Vibration 4 0.641 1.829 2.066 Vibration 5 0.709 1.627 1.289 Vibration 6 0.788 1.414 0.873 Vibration 7 0.792 1.403 0.855 Vibration 8 0.863 1.233 0.640 Vibration 9 0.877 1.201 0.605 Vibration 10 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.328033D-56 -56.484082 -130.059405 Total V=0 0.314810D+16 15.498048 35.685574 Vib (Bot) 0.495059D-70 -70.305343 -161.884035 Vib (Bot) 1 0.236574D+01 0.373967 0.861091 Vib (Bot) 2 0.144832D+01 0.160864 0.370403 Vib (Bot) 3 0.106657D+01 0.027988 0.064444 Vib (Bot) 4 0.958228D+00 -0.018531 -0.042670 Vib (Bot) 5 0.578438D+00 -0.237743 -0.547423 Vib (Bot) 6 0.410622D+00 -0.386558 -0.890083 Vib (Bot) 7 0.403860D+00 -0.393769 -0.906687 Vib (Bot) 8 0.321729D+00 -0.492509 -1.134045 Vib (Bot) 9 0.308371D+00 -0.510926 -1.176450 Vib (Bot) 10 0.238034D+00 -0.623362 -1.435343 Vib (V=0) 0.475102D+02 1.676787 3.860945 Vib (V=0) 1 0.291800D+01 0.465085 1.070898 Vib (V=0) 2 0.203220D+01 0.307966 0.709117 Vib (V=0) 3 0.167795D+01 0.224779 0.517572 Vib (V=0) 4 0.158083D+01 0.198886 0.457952 Vib (V=0) 5 0.126459D+01 0.101948 0.234744 Vib (V=0) 6 0.114700D+01 0.059564 0.137151 Vib (V=0) 7 0.114273D+01 0.057944 0.133421 Vib (V=0) 8 0.109457D+01 0.039242 0.090359 Vib (V=0) 9 0.108745D+01 0.036408 0.083832 Vib (V=0) 10 0.105377D+01 0.022745 0.052373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825862D+08 7.916908 18.229354 Rotational 0.802330D+06 5.904353 13.595276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138939 0.000033934 0.000055927 2 6 0.000108524 0.000030439 0.000023570 3 6 -0.000102312 0.000030439 -0.000043188 4 6 -0.000145808 0.000033934 -0.000034234 5 6 0.000004165 -0.000010903 -0.000013155 6 1 0.000009155 -0.000025782 -0.000028913 7 1 -0.000012150 0.000039977 0.000038372 8 6 -0.000010094 -0.000003181 0.000078741 9 6 -0.000037066 -0.000003181 0.000070201 10 1 -0.000020034 -0.000028705 0.000038940 11 6 0.000411002 0.000044157 -0.000177276 12 8 -0.000104877 0.000022716 0.000331225 13 6 -0.000234067 0.000044157 -0.000381526 14 8 -0.000048738 -0.000031222 -0.000032365 15 8 0.000058484 -0.000031222 0.000001585 16 1 -0.000006030 -0.000028705 0.000043375 17 1 0.000049166 -0.000034959 -0.000019525 18 1 0.000000346 -0.000023468 0.000051002 19 1 -0.000029638 -0.000023468 0.000041508 20 1 -0.000028969 -0.000034959 -0.000044265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411002 RMS 0.000103752 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000346293 RMS 0.000052207 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 --- 0.00437 0.00596 0.01052 0.01197 0.01561 Eigenvalues --- 0.01642 0.02206 0.02394 0.02896 0.03511 Eigenvalues --- 0.03620 0.03783 0.04056 0.04278 0.04353 Eigenvalues --- 0.04461 0.04467 0.05133 0.05356 0.05875 Eigenvalues --- 0.06407 0.08344 0.08596 0.09023 0.09894 Eigenvalues --- 0.10197 0.11523 0.12413 0.14281 0.16585 Eigenvalues --- 0.16697 0.18685 0.20038 0.20323 0.22209 Eigenvalues --- 0.22437 0.22536 0.23798 0.23879 0.28898 Eigenvalues --- 0.29744 0.30379 0.32851 0.33822 0.34437 Eigenvalues --- 0.34615 0.34821 0.35059 0.35113 0.36623 Eigenvalues --- 0.36737 0.52044 0.93448 0.94722 Angle between quadratic step and forces= 56.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032800 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.90D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87963 0.00004 0.00000 0.00006 0.00006 2.87969 R2 2.92576 -0.00005 0.00000 -0.00013 -0.00013 2.92563 R3 2.98392 0.00000 0.00000 0.00005 0.00005 2.98398 R4 2.06138 0.00004 0.00000 0.00012 0.00012 2.06150 R5 2.53333 -0.00008 0.00000 -0.00014 -0.00014 2.53318 R6 2.05018 0.00005 0.00000 0.00014 0.00014 2.05031 R7 2.87963 0.00004 0.00000 0.00006 0.00006 2.87969 R8 2.05018 0.00005 0.00000 0.00014 0.00014 2.05031 R9 2.92576 -0.00005 0.00000 -0.00013 -0.00013 2.92563 R10 2.98392 0.00000 0.00000 0.00005 0.00005 2.98398 R11 2.06138 0.00004 0.00000 0.00012 0.00012 2.06150 R12 2.07188 0.00003 0.00000 0.00006 0.00006 2.07194 R13 2.06477 0.00005 0.00000 0.00013 0.00013 2.06490 R14 2.91776 -0.00013 0.00000 -0.00004 -0.00004 2.91772 R15 2.86972 0.00010 0.00000 0.00053 0.00053 2.87026 R16 2.06423 0.00005 0.00000 0.00010 0.00010 2.06434 R17 2.06423 0.00005 0.00000 0.00010 0.00010 2.06434 R18 2.86972 0.00010 0.00000 0.00053 0.00053 2.87026 R19 2.63520 -0.00035 0.00000 -0.00131 -0.00131 2.63390 R20 2.26270 -0.00004 0.00000 0.00004 0.00004 2.26275 R21 2.63520 -0.00035 0.00000 -0.00131 -0.00131 2.63390 R22 2.26270 -0.00004 0.00000 0.00004 0.00004 2.26275 A1 1.74582 0.00001 0.00000 0.00010 0.00010 1.74592 A2 1.83577 -0.00000 0.00000 0.00006 0.00006 1.83583 A3 2.04559 0.00001 0.00000 0.00020 0.00020 2.04579 A4 1.75674 0.00001 0.00000 0.00013 0.00013 1.75687 A5 2.06004 -0.00001 0.00000 0.00015 0.00015 2.06018 A6 1.98018 -0.00002 0.00000 -0.00059 -0.00059 1.97958 A7 1.87774 -0.00001 0.00000 -0.00008 -0.00008 1.87766 A8 2.17451 0.00002 0.00000 0.00016 0.00016 2.17467 A9 2.22626 -0.00001 0.00000 -0.00014 -0.00014 2.22612 A10 1.87774 -0.00001 0.00000 -0.00008 -0.00008 1.87766 A11 2.22626 -0.00001 0.00000 -0.00014 -0.00014 2.22612 A12 2.17451 0.00002 0.00000 0.00016 0.00016 2.17467 A13 1.74582 0.00001 0.00000 0.00010 0.00010 1.74592 A14 1.83577 -0.00000 0.00000 0.00006 0.00006 1.83583 A15 2.04559 0.00001 0.00000 0.00020 0.00020 2.04579 A16 1.75674 0.00001 0.00000 0.00013 0.00013 1.75687 A17 2.06004 -0.00001 0.00000 0.00015 0.00015 2.06018 A18 1.98018 -0.00002 0.00000 -0.00059 -0.00059 1.97958 A19 1.63758 -0.00002 0.00000 -0.00017 -0.00017 1.63741 A20 1.99582 -0.00001 0.00000 -0.00004 -0.00004 1.99578 A21 1.96052 0.00001 0.00000 -0.00004 -0.00004 1.96048 A22 1.99582 -0.00001 0.00000 -0.00004 -0.00004 1.99578 A23 1.96052 0.00001 0.00000 -0.00004 -0.00004 1.96048 A24 1.90375 0.00001 0.00000 0.00028 0.00028 1.90403 A25 1.79997 0.00000 0.00000 -0.00009 -0.00009 1.79988 A26 1.96932 0.00004 0.00000 -0.00012 -0.00012 1.96919 A27 1.94835 -0.00001 0.00000 0.00008 0.00008 1.94843 A28 1.82354 -0.00007 0.00000 -0.00035 -0.00035 1.82319 A29 2.01805 0.00001 0.00000 0.00013 0.00013 2.01818 A30 1.90153 0.00004 0.00000 0.00031 0.00031 1.90183 A31 1.79997 0.00000 0.00000 -0.00009 -0.00009 1.79988 A32 1.94835 -0.00001 0.00000 0.00008 0.00008 1.94843 A33 1.96932 0.00004 0.00000 -0.00012 -0.00012 1.96919 A34 2.01805 0.00001 0.00000 0.00013 0.00013 2.01818 A35 1.82354 -0.00007 0.00000 -0.00035 -0.00035 1.82319 A36 1.90153 0.00004 0.00000 0.00031 0.00031 1.90183 A37 1.91681 0.00005 0.00000 0.00019 0.00019 1.91701 A38 2.24851 0.00002 0.00000 -0.00008 -0.00008 2.24843 A39 2.11773 -0.00007 0.00000 -0.00011 -0.00011 2.11762 A40 1.94368 0.00005 0.00000 0.00029 0.00029 1.94398 A41 1.91681 0.00005 0.00000 0.00019 0.00019 1.91701 A42 2.24851 0.00002 0.00000 -0.00008 -0.00008 2.24843 A43 2.11773 -0.00007 0.00000 -0.00011 -0.00011 2.11762 D1 -0.58437 -0.00001 0.00000 -0.00009 -0.00009 -0.58445 D2 2.65436 0.00000 0.00000 0.00055 0.00055 2.65491 D3 1.23138 -0.00000 0.00000 0.00010 0.00010 1.23149 D4 -1.81308 0.00001 0.00000 0.00074 0.00074 -1.81234 D5 -2.83349 -0.00002 0.00000 -0.00049 -0.00049 -2.83398 D6 0.40523 -0.00000 0.00000 0.00015 0.00015 0.40538 D7 0.87860 0.00001 0.00000 0.00008 0.00008 0.87868 D8 2.95450 -0.00001 0.00000 -0.00008 -0.00008 2.95442 D9 -1.14682 0.00000 0.00000 0.00023 0.00023 -1.14660 D10 -1.00095 0.00001 0.00000 -0.00005 -0.00005 -1.00100 D11 1.07495 -0.00002 0.00000 -0.00020 -0.00020 1.07474 D12 -3.02637 0.00000 0.00000 0.00010 0.00010 -3.02627 D13 3.11825 0.00003 0.00000 0.00052 0.00052 3.11878 D14 -1.08903 0.00001 0.00000 0.00036 0.00036 -1.08867 D15 1.09283 0.00003 0.00000 0.00067 0.00067 1.09350 D16 -1.17583 -0.00001 0.00000 -0.00010 -0.00010 -1.17593 D17 1.00179 -0.00000 0.00000 0.00004 0.00004 1.00183 D18 -3.13299 0.00006 0.00000 0.00041 0.00041 -3.13258 D19 0.63181 0.00000 0.00000 0.00007 0.00007 0.63188 D20 2.80943 0.00001 0.00000 0.00022 0.00022 2.80965 D21 -1.32535 0.00007 0.00000 0.00058 0.00058 -1.32477 D22 2.84973 -0.00001 0.00000 0.00001 0.00001 2.84974 D23 -1.25584 -0.00001 0.00000 0.00015 0.00015 -1.25569 D24 0.89257 0.00006 0.00000 0.00052 0.00052 0.89309 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.04072 0.00001 0.00000 0.00064 0.00064 -3.04008 D27 3.04072 -0.00001 0.00000 -0.00064 -0.00064 3.04008 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.58437 0.00001 0.00000 0.00009 0.00009 0.58445 D30 -1.23138 0.00000 0.00000 -0.00010 -0.00010 -1.23149 D31 2.83349 0.00002 0.00000 0.00049 0.00049 2.83398 D32 -2.65436 -0.00000 0.00000 -0.00055 -0.00055 -2.65491 D33 1.81308 -0.00001 0.00000 -0.00074 -0.00074 1.81234 D34 -0.40523 0.00000 0.00000 -0.00015 -0.00015 -0.40538 D35 -0.87860 -0.00001 0.00000 -0.00008 -0.00008 -0.87868 D36 -2.95450 0.00001 0.00000 0.00008 0.00008 -2.95442 D37 1.14682 -0.00000 0.00000 -0.00023 -0.00023 1.14660 D38 1.00095 -0.00001 0.00000 0.00005 0.00005 1.00100 D39 -1.07495 0.00002 0.00000 0.00020 0.00020 -1.07474 D40 3.02637 -0.00000 0.00000 -0.00010 -0.00010 3.02627 D41 -3.11825 -0.00003 0.00000 -0.00052 -0.00052 -3.11878 D42 1.08903 -0.00001 0.00000 -0.00036 -0.00036 1.08867 D43 -1.09283 -0.00003 0.00000 -0.00067 -0.00067 -1.09350 D44 1.17583 0.00001 0.00000 0.00010 0.00010 1.17593 D45 3.13299 -0.00006 0.00000 -0.00041 -0.00041 3.13258 D46 -1.00179 0.00000 0.00000 -0.00004 -0.00004 -1.00183 D47 -0.63181 -0.00000 0.00000 -0.00007 -0.00007 -0.63188 D48 1.32535 -0.00007 0.00000 -0.00058 -0.00058 1.32477 D49 -2.80943 -0.00001 0.00000 -0.00022 -0.00022 -2.80965 D50 -2.84973 0.00001 0.00000 -0.00001 -0.00001 -2.84974 D51 -0.89257 -0.00006 0.00000 -0.00052 -0.00052 -0.89309 D52 1.25584 0.00001 0.00000 -0.00015 -0.00015 1.25569 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.13144 0.00001 0.00000 -0.00011 -0.00011 -2.13155 D55 2.06212 0.00001 0.00000 -0.00032 -0.00032 2.06180 D56 -2.06212 -0.00001 0.00000 0.00032 0.00032 -2.06180 D57 2.08962 -0.00000 0.00000 0.00021 0.00021 2.08983 D58 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.13144 -0.00001 0.00000 0.00011 0.00011 2.13155 D60 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D61 -2.08962 0.00000 0.00000 -0.00021 -0.00021 -2.08983 D62 -1.92704 0.00002 0.00000 0.00073 0.00073 -1.92631 D63 1.19702 0.00003 0.00000 0.00121 0.00121 1.19823 D64 0.01558 -0.00000 0.00000 0.00038 0.00038 0.01596 D65 3.13964 0.00001 0.00000 0.00086 0.00086 3.14049 D66 2.18191 -0.00002 0.00000 0.00049 0.00049 2.18240 D67 -0.97722 -0.00000 0.00000 0.00097 0.00097 -0.97625 D68 1.92704 -0.00002 0.00000 -0.00073 -0.00073 1.92631 D69 -1.19702 -0.00003 0.00000 -0.00121 -0.00121 -1.19823 D70 -0.01558 0.00000 0.00000 -0.00038 -0.00038 -0.01596 D71 -3.13964 -0.00001 0.00000 -0.00086 -0.00086 -3.14049 D72 -2.18191 0.00002 0.00000 -0.00049 -0.00049 -2.18240 D73 0.97722 0.00000 0.00000 -0.00097 -0.00097 0.97625 D74 0.02676 -0.00001 0.00000 0.00066 0.00066 0.02742 D75 -3.13083 0.00001 0.00000 0.00110 0.00110 -3.12973 D76 -0.02676 0.00001 0.00000 -0.00066 -0.00066 -0.02742 D77 3.13083 -0.00001 0.00000 -0.00110 -0.00110 3.12973 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001721 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-8.468577D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5238 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5482 -DE/DX = 0.0 ! ! R3 R(1,9) 1.579 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3406 -DE/DX = -0.0001 ! ! R6 R(2,19) 1.0849 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5238 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5482 -DE/DX = 0.0 ! ! R10 R(4,8) 1.579 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0908 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0926 -DE/DX = 0.0001 ! ! R14 R(8,9) 1.544 -DE/DX = -0.0001 ! ! R15 R(8,13) 1.5186 -DE/DX = 0.0001 ! ! R16 R(8,16) 1.0923 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R18 R(9,11) 1.5186 -DE/DX = 0.0001 ! ! R19 R(11,12) 1.3945 -DE/DX = -0.0003 ! ! R20 R(11,15) 1.1974 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3945 -DE/DX = -0.0003 ! ! R22 R(13,14) 1.1974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.028 -DE/DX = 0.0 ! ! A2 A(2,1,9) 105.1817 -DE/DX = 0.0 ! ! A3 A(2,1,20) 117.2036 -DE/DX = 0.0 ! ! A4 A(5,1,9) 100.6536 -DE/DX = 0.0 ! ! A5 A(5,1,20) 118.0314 -DE/DX = 0.0 ! ! A6 A(9,1,20) 113.4557 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.5867 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.5902 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.5553 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.5867 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.5553 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.5902 -DE/DX = 0.0 ! ! A13 A(3,4,5) 100.028 -DE/DX = 0.0 ! ! A14 A(3,4,8) 105.1817 -DE/DX = 0.0 ! ! A15 A(3,4,17) 117.2036 -DE/DX = 0.0 ! ! A16 A(5,4,8) 100.6536 -DE/DX = 0.0 ! ! A17 A(5,4,17) 118.0314 -DE/DX = 0.0 ! ! A18 A(8,4,17) 113.4557 -DE/DX = 0.0 ! ! A19 A(1,5,4) 93.8264 -DE/DX = 0.0 ! ! A20 A(1,5,6) 114.3521 -DE/DX = 0.0 ! ! A21 A(1,5,7) 112.3297 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.3521 -DE/DX = 0.0 ! ! A23 A(4,5,7) 112.3297 -DE/DX = 0.0 ! ! A24 A(6,5,7) 109.0769 -DE/DX = 0.0 ! ! A25 A(4,8,9) 103.1305 -DE/DX = 0.0 ! ! A26 A(4,8,13) 112.8336 -DE/DX = 0.0 ! ! A27 A(4,8,16) 111.6323 -DE/DX = 0.0 ! ! A28 A(9,8,13) 104.481 -DE/DX = -0.0001 ! ! A29 A(9,8,16) 115.6258 -DE/DX = 0.0 ! ! A30 A(13,8,16) 108.9495 -DE/DX = 0.0 ! ! A31 A(1,9,8) 103.1305 -DE/DX = 0.0 ! ! A32 A(1,9,10) 111.6323 -DE/DX = 0.0 ! ! A33 A(1,9,11) 112.8336 -DE/DX = 0.0 ! ! A34 A(8,9,10) 115.6258 -DE/DX = 0.0 ! ! A35 A(8,9,11) 104.481 -DE/DX = -0.0001 ! ! A36 A(10,9,11) 108.9495 -DE/DX = 0.0 ! ! A37 A(9,11,12) 109.8254 -DE/DX = 0.0 ! ! A38 A(9,11,15) 128.8302 -DE/DX = 0.0 ! ! A39 A(12,11,15) 121.3368 -DE/DX = -0.0001 ! ! A40 A(11,12,13) 111.3649 -DE/DX = 0.0001 ! ! A41 A(8,13,12) 109.8254 -DE/DX = 0.0 ! ! A42 A(8,13,14) 128.8302 -DE/DX = 0.0 ! ! A43 A(12,13,14) 121.3368 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) -33.4817 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) 152.0834 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 70.5531 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) -103.8819 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -162.3471 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) 23.218 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 50.3401 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 169.2802 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -65.708 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) -57.3503 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) 61.5899 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -173.3984 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) 178.6628 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -62.397 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 62.6147 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) -67.3701 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) 57.3984 -DE/DX = 0.0 ! ! D18 D(2,1,9,11) -179.5071 -DE/DX = 0.0001 ! ! D19 D(5,1,9,8) 36.2 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) 160.9685 -DE/DX = 0.0 ! ! D21 D(5,1,9,11) -75.9369 -DE/DX = 0.0001 ! ! D22 D(20,1,9,8) 163.2774 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) -71.9542 -DE/DX = 0.0 ! ! D24 D(20,1,9,11) 51.1404 -DE/DX = 0.0001 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) -174.2203 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) 174.2203 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 33.4817 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) -70.5531 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) 162.3471 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -152.0834 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) 103.8819 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) -23.218 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) -50.3401 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -169.2802 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 65.708 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) 57.3503 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -61.5899 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 173.3984 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) -178.6628 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 62.397 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -62.6147 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) 67.3701 -DE/DX = 0.0 ! ! D45 D(3,4,8,13) 179.5071 -DE/DX = -0.0001 ! ! D46 D(3,4,8,16) -57.3984 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) -36.2 -DE/DX = 0.0 ! ! D48 D(5,4,8,13) 75.9369 -DE/DX = -0.0001 ! ! D49 D(5,4,8,16) -160.9685 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) -163.2774 -DE/DX = 0.0 ! ! D51 D(17,4,8,13) -51.1404 -DE/DX = -0.0001 ! ! D52 D(17,4,8,16) 71.9542 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) -122.1228 -DE/DX = 0.0 ! ! D55 D(4,8,9,11) 118.1507 -DE/DX = 0.0 ! ! D56 D(13,8,9,1) -118.1507 -DE/DX = 0.0 ! ! D57 D(13,8,9,10) 119.7265 -DE/DX = 0.0 ! ! D58 D(13,8,9,11) 0.0 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) 122.1228 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) 0.0 -DE/DX = 0.0 ! ! D61 D(16,8,9,11) -119.7265 -DE/DX = 0.0 ! ! D62 D(4,8,13,12) -110.4114 -DE/DX = 0.0 ! ! D63 D(4,8,13,14) 68.584 -DE/DX = 0.0 ! ! D64 D(9,8,13,12) 0.8925 -DE/DX = 0.0 ! ! D65 D(9,8,13,14) 179.8879 -DE/DX = 0.0 ! ! D66 D(16,8,13,12) 125.0141 -DE/DX = 0.0 ! ! D67 D(16,8,13,14) -55.9906 -DE/DX = 0.0 ! ! D68 D(1,9,11,12) 110.4114 -DE/DX = 0.0 ! ! D69 D(1,9,11,15) -68.584 -DE/DX = 0.0 ! ! D70 D(8,9,11,12) -0.8925 -DE/DX = 0.0 ! ! D71 D(8,9,11,15) -179.8879 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) -125.0141 -DE/DX = 0.0 ! ! D73 D(10,9,11,15) 55.9906 -DE/DX = 0.0 ! ! D74 D(9,11,12,13) 1.533 -DE/DX = 0.0 ! ! D75 D(15,11,12,13) -179.3833 -DE/DX = 0.0 ! ! D76 D(11,12,13,8) -1.533 -DE/DX = 0.0 ! ! D77 D(11,12,13,14) 179.3833 -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 0.191511D+01 0.486773D+01 0.162370D+02 x -0.564115D+00 -0.143384D+01 -0.478277D+01 y 0.418697D+00 0.106422D+01 0.354986D+01 z 0.178161D+01 0.452840D+01 0.151051D+02 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 0.867399D+02 0.128535D+02 0.143015D+02 aniso 0.331106D+02 0.490648D+01 0.545920D+01 xx 0.100354D+03 0.148709D+02 0.165461D+02 yx -0.260957D+01 -0.386699D+00 -0.430260D+00 yy 0.679826D+02 0.100740D+02 0.112088D+02 zx 0.298098D+01 0.441736D+00 0.491497D+00 zy 0.824164D+01 0.122129D+01 0.135886D+01 zz 0.918832D+02 0.136157D+02 0.151495D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00593976 0.06090370 0.04313581 6 0.84219802 -0.59525095 2.71566646 6 3.37404402 -0.68186402 2.71566646 6 4.26503990 -0.08520419 0.04313581 6 2.19191432 1.81086182 -0.77365451 1 2.20785912 2.27695528 -2.79236418 1 2.25172499 3.55922848 0.32311007 6 3.50526735 -2.46815269 -1.58416555 6 0.58920840 -2.36839591 -1.58416555 1 -0.36124642 -4.03950795 -0.83244786 6 -0.11819697 -2.05817905 -4.34797709 8 2.06354798 -1.94150261 -5.82129493 6 4.23221881 -2.20700441 -4.34797709 8 6.29584175 -2.17813529 -5.27558141 8 -2.17502261 -1.88835163 -5.27558141 1 4.33929815 -4.20031102 -0.83244786 1 6.23541198 0.47362431 -0.19059244 1 4.60488008 -1.25284766 4.25262409 1 -0.42478096 -1.08078570 4.25262409 1 -1.93351568 0.75307888 -0.19059244 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.191511D+01 0.486773D+01 0.162370D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.191511D+01 0.486773D+01 0.162370D+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 0.867399D+02 0.128535D+02 0.143015D+02 aniso 0.331106D+02 0.490648D+01 0.545920D+01 xx 0.101256D+03 0.150046D+02 0.166948D+02 yx -0.122691D+01 -0.181809D+00 -0.202290D+00 yy 0.654332D+02 0.969621D+01 0.107885D+02 zx 0.998650D-01 0.147985D-01 0.164655D-01 zy 0.291922D+01 0.432584D+00 0.481315D+00 zz 0.935306D+02 0.138598D+02 0.154211D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\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 exo\\0,1\C,-0.0086504339,0.0363164367,0.0132632368\C,-0.008 1722318,0.0218586365,1.537031694\C,1.2698707688,0.0218586366,1.9417019 225\C,2.1472846714,0.0363164369,0.6959028282\C,1.2603366103,0.88372907 64,-0.2487010912\H,1.5912886114,0.8909987758,-1.2939247294\H,1.1504736 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GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 24 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 4.7 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 25 07:32:46 2021.