Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556250/Gau-24365.inp" -scrdir="/scratch/webmo-13362/556250/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24366. 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 23-Dec-2020 ****************************************** %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; -------------------------- C10H12O4 D-A Exo product 2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 C 5 B6 4 A5 3 D4 0 O 7 B7 5 A6 4 D5 0 H 8 B8 7 A7 5 D6 0 H 7 B9 5 A8 4 D7 0 H 7 B10 5 A9 4 D8 0 C 5 B11 4 A10 3 D9 0 C 12 B12 5 A11 4 D10 0 C 13 B13 12 A12 5 D11 0 O 14 B14 13 A13 12 D12 0 O 14 B15 13 A14 12 D13 0 C 12 B16 13 A15 14 D14 0 O 17 B17 12 A16 13 D15 0 H 13 B18 12 A17 17 D16 0 H 12 B19 13 A18 14 D17 0 H 4 B20 3 A19 2 D18 0 H 3 B21 2 A20 1 D19 0 H 2 B22 1 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.53348 B2 1.51757 B3 1.33627 B4 1.51452 B5 1.10255 B6 1.52241 B7 1.42675 B8 0.96549 B9 1.10009 B10 1.10345 B11 1.54446 B12 1.54761 B13 1.52636 B14 1.20091 B15 1.37745 B16 1.52426 B17 1.20164 B18 1.09684 B19 1.09881 B20 1.08745 B21 1.08804 B22 1.1043 B23 1.09381 B24 1.09705 B25 1.09675 A1 112.22004 A2 121.00547 A3 120.67676 A4 107.33778 A5 112.44168 A6 107.41928 A7 108.31393 A8 109.27823 A9 108.71908 A10 110.41782 A11 116.55121 A12 103.21272 A13 128.75749 A14 110.37951 A15 103.49658 A16 128.82722 A17 110.7513 A18 108.67605 A19 120.89992 A20 118.37267 A21 107.93041 A22 112.02633 A23 110.73823 A24 110.3026 D1 167.45392 D2 2.48525 D3 77.30768 D4 -166.02506 D5 -175.22657 D6 30. D7 -53.64665 D8 63.61605 D9 -40.56307 D10 30.62644 D11 136.67554 D12 173.11004 D13 -7.68171 D14 11.65831 D15 167.34172 D16 126.27987 D17 -101.23601 D18 -179.76506 D19 -12.46637 D20 -118.77413 D21 177.8954 D22 -61.68142 D23 57.65021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 estimate D2E/DX2 ! ! R2 R(1,24) 1.0938 estimate D2E/DX2 ! ! R3 R(1,25) 1.0971 estimate D2E/DX2 ! ! R4 R(1,26) 1.0967 estimate D2E/DX2 ! ! R5 R(2,3) 1.5176 estimate D2E/DX2 ! ! R6 R(2,13) 1.5491 estimate D2E/DX2 ! ! R7 R(2,23) 1.1043 estimate D2E/DX2 ! ! R8 R(3,4) 1.3363 estimate D2E/DX2 ! ! R9 R(3,22) 1.088 estimate D2E/DX2 ! ! R10 R(4,5) 1.5145 estimate D2E/DX2 ! ! R11 R(4,21) 1.0875 estimate D2E/DX2 ! ! R12 R(5,6) 1.1026 estimate D2E/DX2 ! ! R13 R(5,7) 1.5224 estimate D2E/DX2 ! ! R14 R(5,12) 1.5445 estimate D2E/DX2 ! ! R15 R(7,8) 1.4267 estimate D2E/DX2 ! ! R16 R(7,10) 1.1001 estimate D2E/DX2 ! ! R17 R(7,11) 1.1034 estimate D2E/DX2 ! ! R18 R(8,9) 0.9655 estimate D2E/DX2 ! ! R19 R(12,13) 1.5476 estimate D2E/DX2 ! ! R20 R(12,17) 1.5243 estimate D2E/DX2 ! ! R21 R(12,20) 1.0988 estimate D2E/DX2 ! ! R22 R(13,14) 1.5264 estimate D2E/DX2 ! ! R23 R(13,19) 1.0968 estimate D2E/DX2 ! ! R24 R(14,15) 1.2009 estimate D2E/DX2 ! ! R25 R(14,16) 1.3775 estimate D2E/DX2 ! ! R26 R(16,17) 1.3755 estimate D2E/DX2 ! ! R27 R(17,18) 1.2016 estimate D2E/DX2 ! ! A1 A(2,1,24) 112.0263 estimate D2E/DX2 ! ! A2 A(2,1,25) 110.7382 estimate D2E/DX2 ! ! A3 A(2,1,26) 110.3026 estimate D2E/DX2 ! ! A4 A(24,1,25) 107.8309 estimate D2E/DX2 ! ! A5 A(24,1,26) 107.9267 estimate D2E/DX2 ! ! A6 A(25,1,26) 107.8664 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.22 estimate D2E/DX2 ! ! A8 A(1,2,13) 112.7169 estimate D2E/DX2 ! ! A9 A(1,2,23) 107.9304 estimate D2E/DX2 ! ! A10 A(3,2,13) 107.8664 estimate D2E/DX2 ! ! A11 A(3,2,23) 107.9114 estimate D2E/DX2 ! ! A12 A(13,2,23) 108.015 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.0055 estimate D2E/DX2 ! ! A14 A(2,3,22) 118.3727 estimate D2E/DX2 ! ! A15 A(4,3,22) 120.6218 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.6768 estimate D2E/DX2 ! ! A17 A(3,4,21) 120.8999 estimate D2E/DX2 ! ! A18 A(5,4,21) 118.3862 estimate D2E/DX2 ! ! A19 A(4,5,6) 107.3378 estimate D2E/DX2 ! ! A20 A(4,5,7) 112.4417 estimate D2E/DX2 ! ! A21 A(4,5,12) 110.4178 estimate D2E/DX2 ! ! A22 A(6,5,7) 106.3922 estimate D2E/DX2 ! ! A23 A(6,5,12) 108.3149 estimate D2E/DX2 ! ! A24 A(7,5,12) 111.6762 estimate D2E/DX2 ! ! A25 A(5,7,8) 107.4193 estimate D2E/DX2 ! ! A26 A(5,7,10) 109.2782 estimate D2E/DX2 ! ! A27 A(5,7,11) 108.7191 estimate D2E/DX2 ! ! A28 A(8,7,10) 111.8894 estimate D2E/DX2 ! ! A29 A(8,7,11) 111.8067 estimate D2E/DX2 ! ! A30 A(10,7,11) 107.6714 estimate D2E/DX2 ! ! A31 A(7,8,9) 108.3139 estimate D2E/DX2 ! ! A32 A(5,12,13) 116.5512 estimate D2E/DX2 ! ! A33 A(5,12,17) 113.2538 estimate D2E/DX2 ! ! A34 A(5,12,20) 107.8812 estimate D2E/DX2 ! ! A35 A(13,12,17) 103.4966 estimate D2E/DX2 ! ! A36 A(13,12,20) 108.6761 estimate D2E/DX2 ! ! A37 A(17,12,20) 106.4773 estimate D2E/DX2 ! ! A38 A(2,13,12) 114.2817 estimate D2E/DX2 ! ! A39 A(2,13,14) 113.8438 estimate D2E/DX2 ! ! A40 A(2,13,19) 107.2263 estimate D2E/DX2 ! ! A41 A(12,13,14) 103.2127 estimate D2E/DX2 ! ! A42 A(12,13,19) 110.7513 estimate D2E/DX2 ! ! A43 A(14,13,19) 107.3554 estimate D2E/DX2 ! ! A44 A(13,14,15) 128.7575 estimate D2E/DX2 ! ! A45 A(13,14,16) 110.3795 estimate D2E/DX2 ! ! A46 A(15,14,16) 120.8583 estimate D2E/DX2 ! ! A47 A(14,16,17) 111.2614 estimate D2E/DX2 ! ! A48 A(12,17,16) 110.0055 estimate D2E/DX2 ! ! A49 A(12,17,18) 128.8272 estimate D2E/DX2 ! ! A50 A(16,17,18) 121.1673 estimate D2E/DX2 ! ! D1 D(24,1,2,3) 177.8954 estimate D2E/DX2 ! ! D2 D(24,1,2,13) -60.0787 estimate D2E/DX2 ! ! D3 D(24,1,2,23) 59.1213 estimate D2E/DX2 ! ! D4 D(25,1,2,3) -61.6814 estimate D2E/DX2 ! ! D5 D(25,1,2,13) 60.3445 estimate D2E/DX2 ! ! D6 D(25,1,2,23) 179.5445 estimate D2E/DX2 ! ! D7 D(26,1,2,3) 57.6502 estimate D2E/DX2 ! ! D8 D(26,1,2,13) 179.6761 estimate D2E/DX2 ! ! D9 D(26,1,2,23) -61.1239 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 167.4539 estimate D2E/DX2 ! ! D11 D(1,2,3,22) -12.4664 estimate D2E/DX2 ! ! D12 D(13,2,3,4) 42.7056 estimate D2E/DX2 ! ! D13 D(13,2,3,22) -137.2146 estimate D2E/DX2 ! ! D14 D(23,2,3,4) -73.7608 estimate D2E/DX2 ! ! D15 D(23,2,3,22) 106.3189 estimate D2E/DX2 ! ! D16 D(1,2,13,12) -172.2859 estimate D2E/DX2 ! ! D17 D(1,2,13,14) 69.4503 estimate D2E/DX2 ! ! D18 D(1,2,13,19) -49.1361 estimate D2E/DX2 ! ! D19 D(3,2,13,12) -47.8355 estimate D2E/DX2 ! ! D20 D(3,2,13,14) -166.0993 estimate D2E/DX2 ! ! D21 D(3,2,13,19) 75.3143 estimate D2E/DX2 ! ! D22 D(23,2,13,12) 68.5634 estimate D2E/DX2 ! ! D23 D(23,2,13,14) -49.7005 estimate D2E/DX2 ! ! D24 D(23,2,13,19) -168.2869 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 2.4853 estimate D2E/DX2 ! ! D26 D(2,3,4,21) -179.7651 estimate D2E/DX2 ! ! D27 D(22,3,4,5) -177.5963 estimate D2E/DX2 ! ! D28 D(22,3,4,21) 0.1534 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 77.3077 estimate D2E/DX2 ! ! D30 D(3,4,5,7) -166.0251 estimate D2E/DX2 ! ! D31 D(3,4,5,12) -40.5631 estimate D2E/DX2 ! ! D32 D(21,4,5,6) -100.4975 estimate D2E/DX2 ! ! D33 D(21,4,5,7) 16.1697 estimate D2E/DX2 ! ! D34 D(21,4,5,12) 141.6317 estimate D2E/DX2 ! ! D35 D(4,5,7,8) -175.2266 estimate D2E/DX2 ! ! D36 D(4,5,7,10) -53.6466 estimate D2E/DX2 ! ! D37 D(4,5,7,11) 63.6161 estimate D2E/DX2 ! ! D38 D(6,5,7,8) -57.9955 estimate D2E/DX2 ! ! D39 D(6,5,7,10) 63.5845 estimate D2E/DX2 ! ! D40 D(6,5,7,11) -179.1528 estimate D2E/DX2 ! ! D41 D(12,5,7,8) 60.0 estimate D2E/DX2 ! ! D42 D(12,5,7,10) -178.4201 estimate D2E/DX2 ! ! D43 D(12,5,7,11) -61.1574 estimate D2E/DX2 ! ! D44 D(4,5,12,13) 30.6264 estimate D2E/DX2 ! ! D45 D(4,5,12,17) 150.5404 estimate D2E/DX2 ! ! D46 D(4,5,12,20) -91.8774 estimate D2E/DX2 ! ! D47 D(6,5,12,13) -86.6425 estimate D2E/DX2 ! ! D48 D(6,5,12,17) 33.2715 estimate D2E/DX2 ! ! D49 D(6,5,12,20) 150.8537 estimate D2E/DX2 ! ! D50 D(7,5,12,13) 156.5205 estimate D2E/DX2 ! ! D51 D(7,5,12,17) -83.5656 estimate D2E/DX2 ! ! D52 D(7,5,12,20) 34.0166 estimate D2E/DX2 ! ! D53 D(5,7,8,9) 30.0 estimate D2E/DX2 ! ! D54 D(10,7,8,9) -89.9318 estimate D2E/DX2 ! ! D55 D(11,7,8,9) 149.1968 estimate D2E/DX2 ! ! D56 D(5,12,13,2) 12.5192 estimate D2E/DX2 ! ! D57 D(5,12,13,14) 136.6755 estimate D2E/DX2 ! ! D58 D(5,12,13,19) -108.7029 estimate D2E/DX2 ! ! D59 D(17,12,13,2) -112.498 estimate D2E/DX2 ! ! D60 D(17,12,13,14) 11.6583 estimate D2E/DX2 ! ! D61 D(17,12,13,19) 126.2799 estimate D2E/DX2 ! ! D62 D(20,12,13,2) 134.6077 estimate D2E/DX2 ! ! D63 D(20,12,13,14) -101.236 estimate D2E/DX2 ! ! D64 D(20,12,13,19) 13.3855 estimate D2E/DX2 ! ! D65 D(5,12,17,16) -139.8445 estimate D2E/DX2 ! ! D66 D(5,12,17,18) 40.2225 estimate D2E/DX2 ! ! D67 D(13,12,17,16) -12.7253 estimate D2E/DX2 ! ! D68 D(13,12,17,18) 167.3417 estimate D2E/DX2 ! ! D69 D(20,12,17,16) 101.7567 estimate D2E/DX2 ! ! D70 D(20,12,17,18) -78.1763 estimate D2E/DX2 ! ! D71 D(2,13,14,15) -62.447 estimate D2E/DX2 ! ! D72 D(2,13,14,16) 116.7613 estimate D2E/DX2 ! ! D73 D(12,13,14,15) 173.11 estimate D2E/DX2 ! ! D74 D(12,13,14,16) -7.6817 estimate D2E/DX2 ! ! D75 D(19,13,14,15) 56.0656 estimate D2E/DX2 ! ! D76 D(19,13,14,16) -124.7262 estimate D2E/DX2 ! ! D77 D(13,14,16,17) -0.2139 estimate D2E/DX2 ! ! D78 D(15,14,16,17) 179.0669 estimate D2E/DX2 ! ! D79 D(14,16,17,12) 8.4274 estimate D2E/DX2 ! ! D80 D(14,16,17,18) -171.6336 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= 156 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533481 3 6 0 1.404872 0.000000 2.107372 4 6 0 1.619309 0.248797 3.402647 5 6 0 0.458634 0.483147 4.346944 6 1 0 0.018092 -0.501107 4.576696 7 6 0 0.902176 1.076373 5.677009 8 8 0 -0.248249 1.147261 6.517908 9 1 0 -0.846604 0.429693 6.274535 10 1 0 1.689940 0.443729 6.112202 11 1 0 1.337146 2.073554 5.492541 12 6 0 -0.622246 1.351878 3.666966 13 6 0 -0.757761 1.211452 2.131708 14 6 0 -2.268244 1.161194 1.917951 15 8 0 -2.882140 1.168844 0.885839 16 8 0 -2.921610 1.082903 3.128057 17 6 0 -2.030660 1.067737 4.175880 18 8 0 -2.396582 0.853848 5.300284 19 1 0 -0.385311 2.110051 1.624887 20 1 0 -0.410357 2.403049 3.906803 21 1 0 2.627051 0.252097 3.811304 22 1 0 2.237012 -0.206657 1.437549 23 1 0 -0.505745 -0.920930 1.873452 24 1 0 -1.013292 -0.037237 -0.410215 25 1 0 0.486694 0.903188 -0.388465 26 1 0 0.550396 -0.868968 -0.380548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533481 0.000000 3 C 2.532722 1.517569 0.000000 4 C 3.776515 2.485527 1.336271 0.000000 5 C 4.397693 2.891255 2.478806 1.514524 0.000000 6 H 4.604083 3.084249 2.876078 2.122414 1.102551 7 C 5.848157 4.375080 3.762126 2.524260 1.522405 8 O 6.622761 5.120776 4.847870 3.741639 2.377775 9 H 6.345957 4.835181 4.755947 3.789617 2.328543 10 H 6.357028 4.900763 4.039409 2.717476 2.152627 11 H 6.021262 4.664948 3.970338 2.788730 2.147922 12 C 3.957449 2.601254 2.892942 2.512214 1.544463 13 C 2.566320 1.549094 2.478950 2.862247 2.630080 14 C 3.189332 2.577037 3.856946 4.260265 3.714246 15 O 3.233827 3.176848 4.608341 5.238688 4.859033 16 O 4.415113 3.500165 4.575251 4.625049 3.642999 17 C 4.764621 3.499416 4.149900 3.819795 2.562732 18 O 5.879258 4.545489 5.037340 4.482689 3.032909 19 H 2.690918 2.146889 2.808890 3.262392 3.281563 20 H 4.605013 3.402307 3.508226 3.002419 2.152880 21 H 4.635838 3.486177 2.112028 1.087454 2.245512 22 H 2.667110 2.248585 1.088038 2.109646 3.478942 23 H 2.147955 1.104296 2.133843 2.867500 3.003270 24 H 1.093811 2.192282 3.491010 4.642232 5.006789 25 H 1.097053 2.178646 2.808559 4.010433 4.754085 26 H 1.096749 2.172913 2.770375 4.087119 4.917908 6 7 8 9 10 6 H 0.000000 7 C 2.116775 0.000000 8 O 2.560539 1.426749 0.000000 9 H 2.120554 1.957923 0.965486 0.000000 10 H 2.458774 1.100092 2.101459 2.541772 0.000000 11 H 3.034395 1.103448 2.103063 2.842984 1.778981 12 C 2.161294 2.537723 2.882640 2.774920 3.485702 13 C 3.084278 3.916989 4.416161 4.216878 4.735502 14 C 3.880657 4.918260 5.023961 4.640688 5.811516 15 O 4.982218 6.106137 6.217559 5.807563 6.981731 16 O 3.639984 4.595491 4.317649 3.825266 5.529924 17 C 2.611381 3.294692 2.944217 2.492678 4.240471 18 O 2.861841 3.327649 2.486772 1.879230 4.186534 19 H 3.961572 4.375592 4.988727 4.965442 5.217211 20 H 3.011054 2.572245 2.901922 3.112973 3.621321 21 H 2.821314 2.671232 4.048996 4.262081 2.491793 22 H 3.855457 4.626119 5.815468 5.771488 4.751281 23 H 2.785352 4.520897 5.090648 4.616266 4.964910 24 H 5.113531 6.477920 7.070164 6.703111 7.076773 25 H 5.181163 6.082154 6.949655 6.811568 6.627034 26 H 4.999293 6.371978 7.231301 6.923024 6.721424 11 12 13 14 15 11 H 0.000000 12 C 2.773582 0.000000 13 C 4.053031 1.547612 0.000000 14 C 5.158385 2.409300 1.526360 0.000000 15 O 6.312097 3.588215 2.463125 1.200908 0.000000 16 O 4.970832 2.376940 2.385681 1.377452 2.244211 17 C 3.753317 1.524258 2.412377 2.272317 3.399942 18 O 3.932603 2.462526 3.585176 3.398693 4.452225 19 H 4.234021 2.191130 1.096844 2.128767 2.768793 20 H 2.382624 1.098808 2.166000 2.991568 4.093799 21 H 2.794301 3.433407 3.898508 5.326834 6.304756 22 H 4.738363 3.946478 3.385492 4.732772 5.329362 23 H 5.045889 2.897572 2.162698 2.728301 3.315085 24 H 6.694963 4.325039 2.843570 2.903704 2.574292 25 H 6.056341 4.228190 2.827538 3.602195 3.611574 26 H 6.615935 4.763362 3.514378 4.165260 4.187925 16 17 18 19 20 16 O 0.000000 17 C 1.375483 0.000000 18 O 2.246485 1.201638 0.000000 19 H 3.122076 3.209541 4.373991 0.000000 20 H 2.942043 2.116800 2.878698 2.300786 0.000000 21 H 5.651965 4.742622 5.274093 4.160137 3.723112 22 H 5.579620 5.228343 6.124997 3.504114 4.462773 23 H 3.380205 3.403137 4.297475 3.043540 3.897750 24 H 4.173219 4.825792 5.942838 3.024375 4.995515 25 H 4.900486 5.215112 6.377898 2.504097 4.637199 26 H 5.308007 5.583343 6.627566 3.711048 5.478186 21 22 23 24 25 21 H 0.000000 22 H 2.448939 0.000000 23 H 3.865964 2.867562 0.000000 24 H 5.581849 3.742648 2.500730 0.000000 25 H 4.758478 2.762190 3.070604 1.770545 0.000000 26 H 4.810500 2.566867 2.489708 1.771377 1.773318 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.104020 1.302107 -0.199608 2 6 0 -1.600218 1.071357 -0.391693 3 6 0 -0.792311 2.336361 -0.167937 4 6 0 0.537409 2.290943 -0.043838 5 6 0 1.281732 0.978901 -0.179160 6 1 0 1.342746 0.745196 -1.254929 7 6 0 2.716137 1.070019 0.322735 8 8 0 3.346331 -0.179299 0.044036 9 1 0 2.939531 -0.554476 -0.747113 10 1 0 3.224163 1.906675 -0.179380 11 1 0 2.699706 1.288599 1.404192 12 6 0 0.503486 -0.156754 0.520830 13 6 0 -1.038177 -0.024041 0.548470 14 6 0 -1.515811 -1.433355 0.208652 15 8 0 -2.634380 -1.870307 0.216163 16 8 0 -0.450078 -2.226057 -0.156329 17 6 0 0.731571 -1.523254 -0.114793 18 8 0 1.751370 -1.995617 -0.540017 19 1 0 -1.390387 0.205405 1.561569 20 1 0 0.869020 -0.228927 1.554539 21 1 0 1.114282 3.198055 0.120243 22 1 0 -1.322335 3.284761 -0.109283 23 1 0 -1.436870 0.743897 -1.433594 24 1 0 -3.686403 0.397637 -0.397565 25 1 0 -3.319824 1.622589 0.827157 26 1 0 -3.458355 2.087121 -0.878621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0017765 0.6635287 0.4193336 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 945.0456671496 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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. 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) = -689.163523588 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23479 -19.17135 -19.16789 -19.13002 -10.34862 Alpha occ. eigenvalues -- -10.34492 -10.24068 -10.23789 -10.23688 -10.22808 Alpha occ. eigenvalues -- -10.22319 -10.20734 -10.20614 -10.19178 -1.15789 Alpha occ. eigenvalues -- -1.08378 -1.04667 -1.00950 -0.88125 -0.80714 Alpha occ. eigenvalues -- -0.79695 -0.72628 -0.70746 -0.66562 -0.63572 Alpha occ. eigenvalues -- -0.63031 -0.58595 -0.54766 -0.52315 -0.50639 Alpha occ. eigenvalues -- -0.50147 -0.49910 -0.47124 -0.46790 -0.46149 Alpha occ. eigenvalues -- -0.45219 -0.43819 -0.43276 -0.41913 -0.41063 Alpha occ. eigenvalues -- -0.40370 -0.39063 -0.38096 -0.36405 -0.35702 Alpha occ. eigenvalues -- -0.34876 -0.34137 -0.32421 -0.30842 -0.28782 Alpha occ. eigenvalues -- -0.27121 -0.25626 Alpha virt. eigenvalues -- -0.03907 -0.01628 -0.00843 0.07498 0.08117 Alpha virt. eigenvalues -- 0.09903 0.10581 0.11228 0.12244 0.13177 Alpha virt. eigenvalues -- 0.14167 0.15093 0.15741 0.16604 0.17252 Alpha virt. eigenvalues -- 0.18421 0.19420 0.19608 0.20683 0.22907 Alpha virt. eigenvalues -- 0.23659 0.24915 0.25515 0.28116 0.30450 Alpha virt. eigenvalues -- 0.33666 0.34214 0.35362 0.38963 0.41876 Alpha virt. eigenvalues -- 0.45819 0.47777 0.49826 0.50806 0.51475 Alpha virt. eigenvalues -- 0.54435 0.55487 0.56577 0.57675 0.58085 Alpha virt. eigenvalues -- 0.58943 0.59404 0.62556 0.63024 0.64944 Alpha virt. eigenvalues -- 0.65789 0.66041 0.66999 0.68902 0.70455 Alpha virt. eigenvalues -- 0.71794 0.72920 0.76022 0.77100 0.78750 Alpha virt. eigenvalues -- 0.79289 0.81450 0.82126 0.83173 0.84221 Alpha virt. eigenvalues -- 0.84500 0.86739 0.87238 0.87738 0.88619 Alpha virt. eigenvalues -- 0.88894 0.90847 0.91403 0.91833 0.93280 Alpha virt. eigenvalues -- 0.94497 0.97038 0.98091 0.99330 0.99846 Alpha virt. eigenvalues -- 1.00929 1.03949 1.05861 1.06960 1.09127 Alpha virt. eigenvalues -- 1.11462 1.12537 1.13824 1.16319 1.18022 Alpha virt. eigenvalues -- 1.23559 1.27636 1.31075 1.33226 1.37129 Alpha virt. eigenvalues -- 1.38004 1.39423 1.41317 1.43000 1.45559 Alpha virt. eigenvalues -- 1.49034 1.51210 1.53567 1.55315 1.56186 Alpha virt. eigenvalues -- 1.61555 1.64473 1.65839 1.69500 1.71595 Alpha virt. eigenvalues -- 1.72343 1.75373 1.75880 1.76596 1.77029 Alpha virt. eigenvalues -- 1.78727 1.79867 1.80624 1.82141 1.83689 Alpha virt. eigenvalues -- 1.85013 1.86427 1.90353 1.90847 1.91460 Alpha virt. eigenvalues -- 1.92482 1.94033 1.95606 1.97084 1.97985 Alpha virt. eigenvalues -- 1.98697 1.99913 2.03079 2.06712 2.08683 Alpha virt. eigenvalues -- 2.09587 2.12520 2.13168 2.16934 2.19739 Alpha virt. eigenvalues -- 2.22900 2.25035 2.28566 2.29123 2.31613 Alpha virt. eigenvalues -- 2.32540 2.37054 2.40478 2.42564 2.44385 Alpha virt. eigenvalues -- 2.46614 2.49146 2.50111 2.52992 2.56584 Alpha virt. eigenvalues -- 2.59243 2.61301 2.62508 2.64163 2.66850 Alpha virt. eigenvalues -- 2.67175 2.72991 2.73775 2.78793 2.80766 Alpha virt. eigenvalues -- 2.84608 2.87668 2.94025 2.98286 2.98307 Alpha virt. eigenvalues -- 3.06017 3.15136 3.22202 3.83349 4.03556 Alpha virt. eigenvalues -- 4.09942 4.13436 4.16133 4.24459 4.27583 Alpha virt. eigenvalues -- 4.28924 4.33113 4.47152 4.48648 4.56232 Alpha virt. eigenvalues -- 4.73876 4.87413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120883 0.368834 -0.038899 0.004151 0.000174 -0.000047 2 C 0.368834 4.924774 0.376212 -0.040181 -0.018602 0.003119 3 C -0.038899 0.376212 4.944904 0.641536 -0.025867 -0.008716 4 C 0.004151 -0.040181 0.641536 4.987086 0.319945 -0.037979 5 C 0.000174 -0.018602 -0.025867 0.319945 5.115202 0.377986 6 H -0.000047 0.003119 -0.008716 -0.037979 0.377986 0.607169 7 C -0.000002 0.000287 0.002933 -0.031307 0.368608 -0.046444 8 O 0.000000 0.000005 -0.000126 0.004179 -0.044663 -0.004627 9 H -0.000000 0.000013 -0.000026 0.000243 0.004739 0.011245 10 H 0.000000 0.000009 -0.000026 -0.000151 -0.047502 -0.007638 11 H -0.000000 0.000031 -0.000182 -0.000443 -0.033838 0.006778 12 C 0.004576 -0.036161 -0.020268 -0.037506 0.307398 -0.063778 13 C -0.040951 0.356195 -0.041648 -0.014910 -0.039142 -0.003256 14 C -0.002786 -0.020541 0.003910 0.000638 0.001833 0.000675 15 O -0.002851 -0.001194 0.000014 -0.000005 -0.000033 0.000000 16 O 0.000097 -0.000869 -0.000130 -0.000084 0.000837 0.000035 17 C -0.000104 0.000197 0.000458 0.002297 -0.012670 -0.001318 18 O 0.000000 0.000025 0.000001 0.000063 0.002190 0.000990 19 H -0.006294 -0.031545 -0.004476 0.001745 0.001962 -0.000057 20 H -0.000128 0.003155 0.000799 -0.001051 -0.030876 0.005486 21 H -0.000124 0.005665 -0.038585 0.369865 -0.060329 0.002493 22 H -0.004339 -0.054705 0.367683 -0.036579 0.005235 -0.000120 23 H -0.043499 0.373809 -0.043095 -0.008055 0.003521 0.002644 24 H 0.367263 -0.023503 0.003680 -0.000136 -0.000006 0.000002 25 H 0.375241 -0.037315 -0.003286 0.000119 0.000016 0.000003 26 H 0.366565 -0.030931 -0.003959 0.000092 0.000010 -0.000004 7 8 9 10 11 12 1 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.004576 2 C 0.000287 0.000005 0.000013 0.000009 0.000031 -0.036161 3 C 0.002933 -0.000126 -0.000026 -0.000026 -0.000182 -0.020268 4 C -0.031307 0.004179 0.000243 -0.000151 -0.000443 -0.037506 5 C 0.368608 -0.044663 0.004739 -0.047502 -0.033838 0.307398 6 H -0.046444 -0.004627 0.011245 -0.007638 0.006778 -0.063778 7 C 4.784193 0.274415 -0.034445 0.361845 0.365434 -0.029818 8 O 0.274415 8.258768 0.220145 -0.036311 -0.036989 0.012326 9 H -0.034445 0.220145 0.367278 -0.004312 0.006974 -0.011762 10 H 0.361845 -0.036311 -0.004312 0.648933 -0.055132 0.006935 11 H 0.365434 -0.036989 0.006974 -0.055132 0.616947 -0.014121 12 C -0.029818 0.012326 -0.011762 0.006935 -0.014121 5.416183 13 C 0.003207 0.000141 -0.000113 -0.000084 -0.000138 0.273760 14 C -0.000083 0.000021 -0.000003 0.000002 -0.000003 -0.041424 15 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.003046 16 O 0.000016 -0.000016 0.000240 0.000001 -0.000006 -0.085529 17 C -0.003328 0.005399 -0.002321 -0.000054 0.000142 0.282821 18 O 0.001158 -0.031155 0.033081 -0.000068 -0.000095 -0.080546 19 H -0.000081 0.000003 -0.000004 0.000002 -0.000003 -0.030621 20 H -0.006453 0.000758 0.000616 0.000278 0.005971 0.356034 21 H -0.004489 0.000092 0.000009 0.005460 0.000324 0.003982 22 H -0.000073 0.000000 -0.000000 -0.000001 -0.000002 0.000091 23 H -0.000045 0.000002 -0.000003 -0.000002 0.000003 -0.005838 24 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000053 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000043 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000111 13 14 15 16 17 18 1 C -0.040951 -0.002786 -0.002851 0.000097 -0.000104 0.000000 2 C 0.356195 -0.020541 -0.001194 -0.000869 0.000197 0.000025 3 C -0.041648 0.003910 0.000014 -0.000130 0.000458 0.000001 4 C -0.014910 0.000638 -0.000005 -0.000084 0.002297 0.000063 5 C -0.039142 0.001833 -0.000033 0.000837 -0.012670 0.002190 6 H -0.003256 0.000675 0.000000 0.000035 -0.001318 0.000990 7 C 0.003207 -0.000083 0.000000 0.000016 -0.003328 0.001158 8 O 0.000141 0.000021 -0.000000 -0.000016 0.005399 -0.031155 9 H -0.000113 -0.000003 0.000000 0.000240 -0.002321 0.033081 10 H -0.000084 0.000002 -0.000000 0.000001 -0.000054 -0.000068 11 H -0.000138 -0.000003 -0.000000 -0.000006 0.000142 -0.000095 12 C 0.273760 -0.041424 0.003046 -0.085529 0.282821 -0.080546 13 C 5.386461 0.280637 -0.073771 -0.091664 -0.040030 0.002836 14 C 0.280637 4.392751 0.595045 0.223249 -0.025484 0.000002 15 O -0.073771 0.595045 7.965864 -0.066241 0.000088 -0.000027 16 O -0.091664 0.223249 -0.066241 8.277186 0.228794 -0.062546 17 C -0.040030 -0.025484 0.000088 0.228794 4.396469 0.562767 18 O 0.002836 0.000002 -0.000027 -0.062546 0.562767 8.008851 19 H 0.355418 -0.029591 -0.000338 0.001764 0.003910 -0.000060 20 H -0.031672 0.003372 -0.000029 0.000918 -0.026949 -0.001096 21 H 0.000030 0.000008 -0.000000 0.000000 -0.000098 -0.000001 22 H 0.003497 -0.000085 0.000000 0.000000 0.000010 -0.000000 23 H -0.049674 -0.003373 -0.000027 0.000583 0.002200 -0.000054 24 H -0.005945 0.003311 0.009420 0.000061 0.000004 0.000000 25 H -0.006446 -0.000451 0.000092 -0.000003 0.000003 -0.000000 26 H 0.004652 0.000105 0.000115 0.000002 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.006294 -0.000128 -0.000124 -0.004339 -0.043499 0.367263 2 C -0.031545 0.003155 0.005665 -0.054705 0.373809 -0.023503 3 C -0.004476 0.000799 -0.038585 0.367683 -0.043095 0.003680 4 C 0.001745 -0.001051 0.369865 -0.036579 -0.008055 -0.000136 5 C 0.001962 -0.030876 -0.060329 0.005235 0.003521 -0.000006 6 H -0.000057 0.005486 0.002493 -0.000120 0.002644 0.000002 7 C -0.000081 -0.006453 -0.004489 -0.000073 -0.000045 -0.000000 8 O 0.000003 0.000758 0.000092 0.000000 0.000002 0.000000 9 H -0.000004 0.000616 0.000009 -0.000000 -0.000003 -0.000000 10 H 0.000002 0.000278 0.005460 -0.000001 -0.000002 0.000000 11 H -0.000003 0.005971 0.000324 -0.000002 0.000003 0.000000 12 C -0.030621 0.356034 0.003982 0.000091 -0.005838 0.000053 13 C 0.355418 -0.031672 0.000030 0.003497 -0.049674 -0.005945 14 C -0.029591 0.003372 0.000008 -0.000085 -0.003373 0.003311 15 O -0.000338 -0.000029 -0.000000 0.000000 -0.000027 0.009420 16 O 0.001764 0.000918 0.000000 0.000000 0.000583 0.000061 17 C 0.003910 -0.026949 -0.000098 0.000010 0.002200 0.000004 18 O -0.000060 -0.001096 -0.000001 -0.000000 -0.000054 0.000000 19 H 0.548393 -0.007081 -0.000023 0.000349 0.006236 0.000083 20 H -0.007081 0.526267 0.000045 0.000016 0.000004 -0.000001 21 H -0.000023 0.000045 0.584650 -0.007544 -0.000161 0.000002 22 H 0.000349 0.000016 -0.007544 0.580159 0.003222 0.000080 23 H 0.006236 0.000004 -0.000161 0.003222 0.610088 -0.002390 24 H 0.000083 -0.000001 0.000002 0.000080 -0.002390 0.516490 25 H 0.006359 -0.000002 -0.000007 0.001136 0.005434 -0.026987 26 H 0.000103 0.000002 -0.000006 0.003251 -0.002877 -0.026040 25 26 1 C 0.375241 0.366565 2 C -0.037315 -0.030931 3 C -0.003286 -0.003959 4 C 0.000119 0.000092 5 C 0.000016 0.000010 6 H 0.000003 -0.000004 7 C 0.000000 0.000000 8 O 0.000000 0.000000 9 H -0.000000 -0.000000 10 H -0.000000 0.000000 11 H -0.000000 -0.000000 12 C 0.000043 -0.000111 13 C -0.006446 0.004652 14 C -0.000451 0.000105 15 O 0.000092 0.000115 16 O -0.000003 0.000002 17 C 0.000003 -0.000000 18 O -0.000000 -0.000000 19 H 0.006359 0.000103 20 H -0.000002 0.000002 21 H -0.000007 -0.000006 22 H 0.001136 0.003251 23 H 0.005434 -0.002877 24 H -0.026987 -0.026040 25 H 0.567169 -0.030357 26 H -0.030357 0.568130 Mulliken charges: 1 1 C -0.467758 2 C -0.116785 3 C -0.112841 4 C -0.123570 5 C -0.196128 6 H 0.155359 7 C -0.005529 8 O -0.622370 9 H 0.408406 10 H 0.127814 11 H 0.138347 12 C -0.209766 13 C -0.227389 14 C 0.618266 15 O -0.429169 16 O -0.426695 17 C 0.626797 18 O -0.436316 19 H 0.183848 20 H 0.201619 21 H 0.138742 22 H 0.138719 23 H 0.151345 24 H 0.184559 25 H 0.149240 26 H 0.151258 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017297 2 C 0.034560 3 C 0.025878 4 C 0.015172 5 C -0.040770 7 C 0.260632 8 O -0.213964 12 C -0.008147 13 C -0.043541 14 C 0.618266 15 O -0.429169 16 O -0.426695 17 C 0.626797 18 O -0.436316 Electronic spatial extent (au): = 2615.4277 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3006 Y= 4.6578 Z= 0.4194 Tot= 4.8541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.9143 YY= -87.0213 ZZ= -77.0657 XY= -0.6579 XZ= -0.4404 YZ= -1.2069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9138 YY= -0.0209 ZZ= 9.9347 XY= -0.6579 XZ= -0.4404 YZ= -1.2069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.9182 YYY= 11.0722 ZZZ= 0.8658 XYY= 9.5859 XXY= 29.2031 XXZ= -9.1678 XZZ= 4.7816 YZZ= -10.8803 YYZ= 5.0793 XYZ= 0.0589 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2129.2092 YYYY= -1251.2943 ZZZZ= -161.5598 XXXY= -10.4562 XXXZ= -16.7953 YYYX= -5.3991 YYYZ= -6.2705 ZZZX= -7.8933 ZZZY= 4.7639 XXYY= -545.4416 XXZZ= -325.2618 YYZZ= -239.7802 XXYZ= 8.1599 YYXZ= 8.3598 ZZXY= 2.6324 N-N= 9.450456671496D+02 E-N=-3.497224810379D+03 KE= 6.830836984679D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660557 -0.000136344 -0.001858006 2 6 0.002024741 -0.005137858 -0.001755681 3 6 0.000221934 0.001239553 0.002144567 4 6 -0.003133497 -0.001087102 -0.003592177 5 6 0.012519632 -0.003839852 -0.008918860 6 1 -0.000398323 -0.000919154 -0.000942322 7 6 -0.015056377 -0.008319052 0.001421833 8 8 0.030757175 0.015531212 0.012077542 9 1 -0.002682608 0.002466076 0.001712623 10 1 0.001382551 0.000075921 0.001025963 11 1 -0.005513549 -0.000548429 0.007372732 12 6 -0.002825841 0.001140456 -0.003424641 13 6 -0.002066174 0.004808508 0.003349586 14 6 0.002812000 0.000002523 -0.015088156 15 8 0.001793557 0.000077959 0.003155342 16 8 -0.005326860 -0.000956192 0.003999706 17 6 0.002041865 0.001785288 0.007226365 18 8 -0.014124324 -0.006034128 -0.011024608 19 1 -0.000697707 -0.000981365 -0.000111494 20 1 -0.001268220 -0.000864381 0.001488685 21 1 0.000261480 -0.000542978 0.000816763 22 1 -0.000550674 0.000151466 -0.001036126 23 1 -0.000174045 0.000947103 -0.000108730 24 1 0.000202130 0.000731900 0.001370545 25 1 0.000270935 -0.000148748 -0.000023205 26 1 0.000190756 0.000557619 0.000721753 ------------------------------------------------------------------- Cartesian Forces: Max 0.030757175 RMS 0.006033293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063450916 RMS 0.008499252 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00323 0.00349 0.00470 0.00704 0.00717 Eigenvalues --- 0.00783 0.01235 0.01280 0.01314 0.01338 Eigenvalues --- 0.01723 0.02771 0.03545 0.03769 0.03955 Eigenvalues --- 0.03979 0.04513 0.04769 0.05303 0.05401 Eigenvalues --- 0.05435 0.05578 0.05880 0.06131 0.06161 Eigenvalues --- 0.06355 0.06798 0.08683 0.10874 0.13568 Eigenvalues --- 0.14352 0.15919 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.17156 0.17677 Eigenvalues --- 0.20707 0.21967 0.22739 0.24997 0.25000 Eigenvalues --- 0.25362 0.25940 0.27770 0.28701 0.29104 Eigenvalues --- 0.29194 0.29729 0.30136 0.30334 0.33211 Eigenvalues --- 0.33304 0.33402 0.33672 0.33814 0.34010 Eigenvalues --- 0.34034 0.34044 0.34376 0.35040 0.35109 Eigenvalues --- 0.41460 0.45967 0.48196 0.54310 0.54876 Eigenvalues --- 1.04005 1.04368 RFO step: Lambda=-5.20378214D-02 EMin= 3.23055967D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.13310108 RMS(Int)= 0.01045339 Iteration 2 RMS(Cart)= 0.02018210 RMS(Int)= 0.00086092 Iteration 3 RMS(Cart)= 0.00045392 RMS(Int)= 0.00084184 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00084184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89786 -0.00021 0.00000 -0.00048 -0.00048 2.89738 R2 2.06700 -0.00073 0.00000 -0.00144 -0.00144 2.06557 R3 2.07313 0.00001 0.00000 0.00001 0.00001 2.07314 R4 2.07256 -0.00060 0.00000 -0.00119 -0.00119 2.07136 R5 2.86779 -0.00185 0.00000 -0.01494 -0.01452 2.85327 R6 2.92736 0.00066 0.00000 0.00315 0.00335 2.93071 R7 2.08682 -0.00074 0.00000 -0.00152 -0.00152 2.08530 R8 2.52519 -0.00241 0.00000 -0.00588 -0.00565 2.51954 R9 2.05609 0.00019 0.00000 0.00037 0.00037 2.05646 R10 2.86204 -0.00085 0.00000 0.00407 0.00391 2.86594 R11 2.05499 0.00055 0.00000 0.00106 0.00106 2.05605 R12 2.08352 0.00078 0.00000 0.00159 0.00159 2.08511 R13 2.87693 0.02680 0.00000 0.05944 0.05944 2.93637 R14 2.91861 0.01957 0.00000 0.05053 0.05011 2.96872 R15 2.69616 -0.01362 0.00000 -0.02287 -0.02287 2.67330 R16 2.07887 0.00135 0.00000 0.00273 0.00273 2.08160 R17 2.08521 -0.00390 0.00000 -0.00794 -0.00794 2.07727 R18 1.82450 -0.00060 0.00000 -0.00079 -0.00079 1.82371 R19 2.92456 0.00813 0.00000 0.02454 0.02417 2.94873 R20 2.88043 0.01695 0.00000 0.04189 0.04187 2.92229 R21 2.07645 -0.00075 0.00000 -0.00150 -0.00150 2.07495 R22 2.88440 -0.00374 0.00000 -0.01301 -0.01311 2.87129 R23 2.07273 -0.00099 0.00000 -0.00198 -0.00198 2.07076 R24 2.26939 -0.00363 0.00000 -0.00260 -0.00260 2.26679 R25 2.60301 0.00231 0.00000 0.00126 0.00138 2.60439 R26 2.59929 0.00286 0.00000 0.00556 0.00575 2.60503 R27 2.27077 -0.00494 0.00000 -0.00355 -0.00355 2.26722 A1 1.95523 -0.00154 0.00000 -0.00562 -0.00562 1.94961 A2 1.93275 0.00033 0.00000 0.00091 0.00091 1.93366 A3 1.92514 -0.00045 0.00000 -0.00145 -0.00145 1.92370 A4 1.88200 0.00049 0.00000 0.00140 0.00139 1.88340 A5 1.88368 0.00124 0.00000 0.00513 0.00513 1.88881 A6 1.88262 0.00002 0.00000 -0.00004 -0.00003 1.88259 A7 1.95861 -0.00113 0.00000 -0.00279 -0.00284 1.95577 A8 1.96728 -0.00083 0.00000 -0.00192 -0.00181 1.96547 A9 1.88374 0.00022 0.00000 0.00146 0.00156 1.88531 A10 1.88262 0.00049 0.00000 -0.00033 -0.00005 1.88257 A11 1.88341 0.00137 0.00000 0.00734 0.00717 1.89057 A12 1.88522 0.00002 0.00000 -0.00338 -0.00368 1.88154 A13 2.11194 0.00327 0.00000 0.00471 0.00455 2.11649 A14 2.06599 -0.00279 0.00000 -0.00664 -0.00659 2.05940 A15 2.10525 -0.00048 0.00000 0.00191 0.00194 2.10719 A16 2.10621 0.00400 0.00000 0.02966 0.02895 2.13516 A17 2.11010 -0.00153 0.00000 -0.01247 -0.01215 2.09795 A18 2.06623 -0.00252 0.00000 -0.01684 -0.01650 2.04973 A19 1.87340 0.00221 0.00000 -0.00184 -0.00111 1.87229 A20 1.96248 -0.01963 0.00000 -0.09486 -0.09346 1.86901 A21 1.92715 -0.00307 0.00000 -0.00451 -0.00382 1.92334 A22 1.85689 0.00410 0.00000 0.03738 0.03549 1.89239 A23 1.89045 -0.00659 0.00000 -0.01844 -0.02063 1.86983 A24 1.94912 0.02278 0.00000 0.08269 0.08208 2.03120 A25 1.87482 0.06345 0.00000 0.19080 0.19003 2.06485 A26 1.90726 -0.01597 0.00000 -0.03526 -0.03643 1.87083 A27 1.89751 -0.00880 0.00000 -0.01428 -0.01269 1.88482 A28 1.95284 -0.01707 0.00000 -0.03657 -0.03948 1.91335 A29 1.95139 -0.02722 0.00000 -0.09286 -0.09491 1.85649 A30 1.87922 0.00516 0.00000 -0.01213 -0.01489 1.86433 A31 1.89043 0.00670 0.00000 0.02474 0.02474 1.91518 A32 2.03420 -0.00177 0.00000 -0.00918 -0.01019 2.02402 A33 1.97665 0.00966 0.00000 0.04978 0.05042 2.02707 A34 1.88288 -0.00197 0.00000 -0.01604 -0.01672 1.86616 A35 1.80636 -0.00693 0.00000 -0.03171 -0.03134 1.77501 A36 1.89675 -0.00175 0.00000 -0.01000 -0.00965 1.88711 A37 1.85838 0.00293 0.00000 0.01866 0.01811 1.87649 A38 1.99459 0.00024 0.00000 0.01340 0.01307 2.00766 A39 1.98695 -0.00306 0.00000 -0.02819 -0.02828 1.95867 A40 1.87145 -0.00009 0.00000 0.00371 0.00371 1.87516 A41 1.80140 0.00634 0.00000 0.02632 0.02653 1.82793 A42 1.93297 -0.00108 0.00000 -0.00375 -0.00361 1.92936 A43 1.87371 -0.00251 0.00000 -0.01313 -0.01335 1.86035 A44 2.24724 0.00055 0.00000 0.00493 0.00510 2.25234 A45 1.92649 -0.00094 0.00000 -0.00953 -0.00985 1.91663 A46 2.10938 0.00041 0.00000 0.00454 0.00470 2.11407 A47 1.94188 0.00324 0.00000 0.00913 0.00904 1.95092 A48 1.91996 -0.00127 0.00000 0.00423 0.00400 1.92395 A49 2.24846 0.02044 0.00000 0.04929 0.04924 2.29770 A50 2.11477 -0.01917 0.00000 -0.05350 -0.05352 2.06125 D1 3.10486 0.00092 0.00000 0.00687 0.00667 3.11153 D2 -1.04857 0.00011 0.00000 0.00293 0.00315 -1.04542 D3 1.03186 -0.00023 0.00000 -0.00146 -0.00148 1.03038 D4 -1.07654 0.00073 0.00000 0.00548 0.00528 -1.07126 D5 1.05321 -0.00008 0.00000 0.00154 0.00175 1.05496 D6 3.13364 -0.00042 0.00000 -0.00285 -0.00287 3.13077 D7 1.00619 0.00068 0.00000 0.00509 0.00489 1.01107 D8 3.13594 -0.00013 0.00000 0.00115 0.00136 3.13730 D9 -1.06681 -0.00048 0.00000 -0.00324 -0.00326 -1.07008 D10 2.92262 -0.00055 0.00000 -0.02113 -0.02123 2.90140 D11 -0.21758 -0.00093 0.00000 -0.00698 -0.00719 -0.22477 D12 0.74535 0.00092 0.00000 -0.01656 -0.01698 0.72838 D13 -2.39485 0.00054 0.00000 -0.00242 -0.00294 -2.39778 D14 -1.28737 -0.00007 0.00000 -0.01625 -0.01637 -1.30374 D15 1.85562 -0.00045 0.00000 -0.00211 -0.00233 1.85328 D16 -3.00696 0.00184 0.00000 -0.00472 -0.00485 -3.01181 D17 1.21214 -0.00445 0.00000 -0.02845 -0.02821 1.18392 D18 -0.85759 0.00054 0.00000 0.00213 0.00211 -0.85548 D19 -0.83489 0.00019 0.00000 -0.00982 -0.00974 -0.84463 D20 -2.89898 -0.00610 0.00000 -0.03355 -0.03310 -2.93208 D21 1.31448 -0.00110 0.00000 -0.00297 -0.00278 1.31170 D22 1.19666 0.00206 0.00000 -0.00314 -0.00328 1.19337 D23 -0.86744 -0.00423 0.00000 -0.02687 -0.02664 -0.89408 D24 -2.93716 0.00077 0.00000 0.00371 0.00368 -2.93348 D25 0.04338 -0.00029 0.00000 0.00279 0.00210 0.04547 D26 -3.13749 -0.00185 0.00000 0.01292 0.01259 -3.12490 D27 -3.09964 0.00009 0.00000 -0.01168 -0.01233 -3.11197 D28 0.00268 -0.00146 0.00000 -0.00156 -0.00183 0.00084 D29 1.34927 -0.00350 0.00000 0.01448 0.01382 1.36310 D30 -2.89768 -0.00808 0.00000 0.00600 0.00608 -2.89160 D31 -0.70796 0.00481 0.00000 0.04017 0.04117 -0.66679 D32 -1.75401 -0.00200 0.00000 0.00454 0.00354 -1.75047 D33 0.28222 -0.00658 0.00000 -0.00393 -0.00420 0.27802 D34 2.47194 0.00631 0.00000 0.03024 0.03089 2.50283 D35 -3.05828 -0.00261 0.00000 -0.02763 -0.02829 -3.08657 D36 -0.93631 0.00572 0.00000 0.02271 0.02218 -0.91413 D37 1.11031 -0.00205 0.00000 -0.01973 -0.02140 1.08891 D38 -1.01221 -0.00808 0.00000 -0.05838 -0.05924 -1.07145 D39 1.10976 0.00025 0.00000 -0.00804 -0.00877 1.10099 D40 -3.12681 -0.00753 0.00000 -0.05048 -0.05234 3.10403 D41 1.04720 -0.00114 0.00000 -0.01293 -0.01053 1.03666 D42 -3.11402 0.00719 0.00000 0.03741 0.03993 -3.07408 D43 -1.06740 -0.00059 0.00000 -0.00503 -0.00364 -1.07104 D44 0.53453 -0.00697 0.00000 -0.07225 -0.07209 0.46245 D45 2.62743 -0.00986 0.00000 -0.08173 -0.08172 2.54571 D46 -1.60356 -0.00183 0.00000 -0.03982 -0.03979 -1.64335 D47 -1.51220 -0.00401 0.00000 -0.05662 -0.05678 -1.56898 D48 0.58070 -0.00690 0.00000 -0.06609 -0.06642 0.51428 D49 2.63289 0.00112 0.00000 -0.02419 -0.02449 2.60841 D50 2.73180 -0.01799 0.00000 -0.13817 -0.13768 2.59411 D51 -1.45849 -0.02089 0.00000 -0.14765 -0.14732 -1.60581 D52 0.59370 -0.01286 0.00000 -0.10574 -0.10539 0.48831 D53 0.52360 -0.00171 0.00000 -0.00781 -0.00522 0.51838 D54 -1.56961 -0.01281 0.00000 -0.06566 -0.06336 -1.63297 D55 2.60398 0.01185 0.00000 0.04147 0.03658 2.64056 D56 0.21850 0.00341 0.00000 0.04895 0.04935 0.26785 D57 2.38544 0.00421 0.00000 0.04029 0.04085 2.42629 D58 -1.89722 0.00417 0.00000 0.03733 0.03778 -1.85944 D59 -1.96346 -0.00251 0.00000 0.01534 0.01532 -1.94814 D60 0.20348 -0.00171 0.00000 0.00667 0.00682 0.21030 D61 2.20400 -0.00175 0.00000 0.00372 0.00375 2.20775 D62 2.34935 -0.00188 0.00000 0.01314 0.01300 2.36234 D63 -1.76690 -0.00107 0.00000 0.00447 0.00450 -1.76240 D64 0.23362 -0.00112 0.00000 0.00151 0.00143 0.23505 D65 -2.44075 0.00362 0.00000 0.00148 0.00270 -2.43805 D66 0.70202 -0.00024 0.00000 -0.02585 -0.02516 0.67686 D67 -0.22210 0.00244 0.00000 -0.00173 -0.00195 -0.22405 D68 2.92066 -0.00142 0.00000 -0.02905 -0.02981 2.89086 D69 1.77599 -0.00136 0.00000 -0.01923 -0.01940 1.75659 D70 -1.36443 -0.00522 0.00000 -0.04656 -0.04725 -1.41168 D71 -1.08991 0.00233 0.00000 0.01279 0.01212 -1.07778 D72 2.03787 0.00360 0.00000 0.00844 0.00781 2.04568 D73 3.02134 -0.00059 0.00000 -0.00562 -0.00550 3.01584 D74 -0.13407 0.00068 0.00000 -0.00997 -0.00980 -0.14388 D75 0.97853 -0.00129 0.00000 -0.00822 -0.00806 0.97047 D76 -2.17688 -0.00001 0.00000 -0.01257 -0.01237 -2.18925 D77 -0.00373 -0.00047 0.00000 0.00500 0.00453 0.00080 D78 3.12531 0.00069 0.00000 0.00107 0.00064 3.12595 D79 0.14709 -0.00069 0.00000 0.00091 0.00131 0.14840 D80 -2.99557 0.00286 0.00000 0.02587 0.02498 -2.97059 Item Value Threshold Converged? Maximum Force 0.063451 0.000450 NO RMS Force 0.008499 0.000300 NO Maximum Displacement 0.895512 0.001800 NO RMS Displacement 0.146567 0.001200 NO Predicted change in Energy=-2.989745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031796 0.041377 -0.015041 2 6 0 -0.016303 0.000837 1.516894 3 6 0 1.364597 -0.013994 2.127345 4 6 0 1.549550 0.223055 3.426285 5 6 0 0.394697 0.463281 4.379520 6 1 0 -0.047144 -0.520362 4.613396 7 6 0 0.995548 1.054664 5.684786 8 8 0 0.124041 1.307319 6.770084 9 1 0 -0.612493 0.684100 6.748420 10 1 0 1.802141 0.377586 6.007825 11 1 0 1.467543 2.015806 5.436254 12 6 0 -0.721115 1.316297 3.675741 13 6 0 -0.790703 1.200980 2.121165 14 6 0 -2.275589 1.145191 1.803922 15 8 0 -2.821783 1.172238 0.736296 16 8 0 -2.998664 1.028339 2.971353 17 6 0 -2.179304 0.996843 4.079499 18 8 0 -2.670841 0.718794 5.138039 19 1 0 -0.404168 2.111834 1.650306 20 1 0 -0.529803 2.366688 3.932092 21 1 0 2.553742 0.223402 3.845068 22 1 0 2.210803 -0.210105 1.471811 23 1 0 -0.538495 -0.923574 1.817688 24 1 0 -0.970094 0.021437 -0.451595 25 1 0 0.534209 0.951714 -0.364908 26 1 0 0.590355 -0.819851 -0.399455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533227 0.000000 3 C 2.523736 1.509886 0.000000 4 C 3.765543 2.479324 1.333283 0.000000 5 C 4.429658 2.928720 2.498157 1.516592 0.000000 6 H 4.663069 3.140210 2.903423 2.123989 1.103393 7 C 5.868867 4.416528 3.732775 2.469680 1.553858 8 O 6.902829 5.415034 4.983961 3.793244 2.549599 9 H 6.824413 5.309534 5.074500 3.990435 2.583579 10 H 6.286658 4.859746 3.924653 2.598467 2.153977 11 H 5.972969 4.650084 3.883241 2.694561 2.162873 12 C 3.976703 2.624464 2.918458 2.532455 1.570980 13 C 2.566040 1.550865 2.474170 2.852448 2.655097 14 C 3.138639 2.548785 3.833962 4.256064 3.772152 15 O 3.160105 3.138826 4.568144 5.219726 4.911358 16 O 4.367646 3.473570 4.564740 4.641303 3.717139 17 C 4.750489 3.498221 4.170364 3.863909 2.645786 18 O 5.858104 4.546947 5.087830 4.581218 3.168306 19 H 2.692627 2.150476 2.806286 3.246322 3.287023 20 H 4.615444 3.419665 3.537444 3.028979 2.162833 21 H 4.614520 3.474919 2.102616 1.088017 2.237108 22 H 2.649914 2.237528 1.088232 2.108282 3.493774 23 H 2.148316 1.103493 2.131896 2.874417 3.058953 24 H 1.093051 2.187486 3.478933 4.628953 5.039599 25 H 1.097059 2.179084 2.798832 3.991867 4.771543 26 H 1.096118 2.171165 2.762893 4.079705 4.952102 6 7 8 9 10 6 H 0.000000 7 C 2.171587 0.000000 8 O 2.832142 1.414649 0.000000 9 H 2.515686 1.963270 0.965066 0.000000 10 H 2.484068 1.101535 2.064330 2.544187 0.000000 11 H 3.066516 1.099246 2.021399 2.796743 1.767035 12 C 2.169505 2.655494 3.207699 3.138922 3.561827 13 C 3.118832 3.988922 4.739252 4.659443 4.744148 14 C 3.953881 5.076380 5.517905 5.237037 5.906766 15 O 5.059191 6.250871 6.715856 6.423774 7.056993 16 O 3.715676 4.828783 4.925391 4.480910 5.717636 17 C 2.670780 3.558086 3.555425 3.110602 4.466970 18 O 2.948651 3.722117 3.289575 2.613681 4.569520 19 H 3.979425 4.399300 5.209451 5.298357 5.182990 20 H 3.005360 2.668340 3.099028 3.281713 3.701777 21 H 2.812138 2.550201 3.953990 4.320502 2.294819 22 H 3.881255 4.563512 5.893119 6.050885 4.592146 23 H 2.867052 4.606643 5.471934 5.186734 4.972810 24 H 5.176825 6.525832 7.416420 7.239283 7.038198 25 H 5.223838 6.068132 7.155613 7.210130 6.522959 26 H 5.062092 6.379340 7.492970 7.402758 6.629896 11 12 13 14 15 11 H 0.000000 12 C 2.894640 0.000000 13 C 4.093096 1.560399 0.000000 14 C 5.287990 2.439133 1.519421 0.000000 15 O 6.418685 3.615784 2.458449 1.199535 0.000000 16 O 5.195944 2.401315 2.372280 1.378182 2.246658 17 C 4.022259 1.546412 2.409348 2.282439 3.408892 18 O 4.347114 2.509335 3.587332 3.384432 4.427611 19 H 4.224444 2.199027 1.095798 2.111921 2.750112 20 H 2.524879 1.098014 2.169424 3.011466 4.110108 21 H 2.631428 3.456556 3.887520 5.323383 6.281800 22 H 4.606943 3.972827 3.379625 4.698387 5.270557 23 H 5.075250 2.915945 2.160888 2.701383 3.282566 24 H 6.677301 4.332846 2.835948 2.838045 2.482777 25 H 5.971338 4.246834 2.828089 3.554746 3.538921 26 H 6.547206 4.784381 3.513489 4.114595 4.111086 16 17 18 19 20 16 O 0.000000 17 C 1.378525 0.000000 18 O 2.213101 1.199761 0.000000 19 H 3.106531 3.208628 4.386645 0.000000 20 H 2.968075 2.149199 2.958700 2.299409 0.000000 21 H 5.678073 4.801551 5.404947 4.139129 3.756261 22 H 5.560658 5.246885 6.175316 3.501619 4.494860 23 H 3.345644 3.390582 4.274225 3.042986 3.911087 24 H 4.104329 4.790034 5.884120 3.017950 4.991069 25 H 4.859804 5.207489 6.372521 2.507492 4.647416 26 H 5.259202 5.570675 6.608076 3.712866 5.492821 21 22 23 24 25 21 H 0.000000 22 H 2.436778 0.000000 23 H 3.871402 2.861347 0.000000 24 H 5.560533 3.724407 2.495791 0.000000 25 H 4.725764 2.744873 3.071014 1.770836 0.000000 26 H 4.791581 2.549369 2.490138 1.773551 1.772791 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951766 1.603522 -0.153071 2 6 0 -1.493651 1.196647 -0.396256 3 6 0 -0.544709 2.358569 -0.225376 4 6 0 0.771064 2.168346 -0.124385 5 6 0 1.402519 0.793625 -0.231421 6 1 0 1.438506 0.532113 -1.302771 7 6 0 2.859911 0.918569 0.292863 8 8 0 3.693773 -0.222731 0.235087 9 1 0 3.433229 -0.779279 -0.509041 10 1 0 3.332378 1.750057 -0.253746 11 1 0 2.816078 1.217017 1.349911 12 6 0 0.495582 -0.276450 0.475956 13 6 0 -1.026786 0.058314 0.547893 14 6 0 -1.726210 -1.257528 0.251234 15 8 0 -2.894774 -1.522071 0.309193 16 8 0 -0.801737 -2.198279 -0.148423 17 6 0 0.477242 -1.684173 -0.163862 18 8 0 1.345834 -2.344701 -0.662538 19 1 0 -1.310682 0.340530 1.567957 20 1 0 0.870337 -0.384818 1.502334 21 1 0 1.437779 3.016961 0.013909 22 1 0 -0.967583 3.359855 -0.171955 23 1 0 -1.410005 0.830138 -1.433740 24 1 0 -3.636424 0.765619 -0.307743 25 1 0 -3.088860 1.966225 0.873180 26 1 0 -3.238698 2.411195 -0.836305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9795653 0.6178073 0.3992779 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 929.9453046387 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998696 0.007275 -0.002818 0.050454 Ang= 5.85 deg. 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. 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) = -689.169302481 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001077039 0.000045116 -0.001711053 2 6 0.000709499 -0.003335386 -0.001394462 3 6 0.000219534 0.000894015 0.000833840 4 6 -0.000604026 -0.000713424 -0.001453465 5 6 -0.001873308 -0.001629584 0.001393489 6 1 0.000113096 0.000956676 0.002198494 7 6 -0.003912432 0.001583729 -0.001152840 8 8 -0.001354944 0.004844487 -0.005912086 9 1 -0.004192101 -0.003525960 -0.001529148 10 1 0.000282601 -0.001362816 -0.001809291 11 1 0.000143022 -0.000387070 0.000771958 12 6 -0.002561344 -0.001198562 -0.001802574 13 6 0.001727800 0.004910977 0.002124108 14 6 0.001283955 0.000815873 -0.004545477 15 8 0.000457227 0.000360402 0.000850996 16 8 -0.001622198 0.000826332 -0.003318690 17 6 0.002566326 -0.003300014 0.006016645 18 8 0.011129334 0.000989619 0.007305869 19 1 0.001300792 -0.000748447 -0.000143971 20 1 -0.003486898 -0.000132131 0.001579707 21 1 -0.000082955 -0.000701670 0.000663619 22 1 -0.000024967 -0.000078819 -0.000033214 23 1 -0.000097774 0.000379961 -0.000095240 24 1 0.000503194 0.000468534 0.000546539 25 1 0.000223147 -0.000105277 0.000089332 26 1 0.000230459 0.000143437 0.000526913 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129334 RMS 0.002496538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016628841 RMS 0.003854801 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.78D-03 DEPred=-2.99D-02 R= 1.93D-01 Trust test= 1.93D-01 RLast= 4.43D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00378 0.00469 0.00695 0.00705 Eigenvalues --- 0.00764 0.01244 0.01290 0.01330 0.01338 Eigenvalues --- 0.01725 0.02833 0.03548 0.03785 0.03927 Eigenvalues --- 0.04010 0.04283 0.04486 0.04575 0.05299 Eigenvalues --- 0.05435 0.05587 0.05984 0.06075 0.06323 Eigenvalues --- 0.06556 0.06774 0.09443 0.12235 0.14234 Eigenvalues --- 0.15196 0.15956 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16492 0.17057 0.17998 Eigenvalues --- 0.20771 0.22403 0.23668 0.24996 0.25334 Eigenvalues --- 0.25775 0.27594 0.28375 0.29029 0.29106 Eigenvalues --- 0.29397 0.29856 0.30320 0.33211 0.33292 Eigenvalues --- 0.33400 0.33669 0.33813 0.34010 0.34033 Eigenvalues --- 0.34044 0.34373 0.35040 0.35108 0.41216 Eigenvalues --- 0.42156 0.47283 0.48304 0.54600 0.54927 Eigenvalues --- 1.04031 1.04349 RFO step: Lambda=-5.73552902D-03 EMin= 3.23055964D-03 Quartic linear search produced a step of -0.46205. Iteration 1 RMS(Cart)= 0.11754031 RMS(Int)= 0.00448019 Iteration 2 RMS(Cart)= 0.00713538 RMS(Int)= 0.00087351 Iteration 3 RMS(Cart)= 0.00001293 RMS(Int)= 0.00087347 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89738 0.00056 0.00022 0.00069 0.00091 2.89829 R2 2.06557 -0.00069 0.00066 -0.00213 -0.00146 2.06411 R3 2.07314 -0.00001 -0.00001 -0.00001 -0.00002 2.07312 R4 2.07136 -0.00018 0.00055 -0.00115 -0.00060 2.07076 R5 2.85327 0.00015 0.00671 0.00282 0.01011 2.86338 R6 2.93071 0.00389 -0.00155 0.01243 0.01110 2.94182 R7 2.08530 -0.00030 0.00070 -0.00158 -0.00088 2.08442 R8 2.51954 0.00011 0.00261 -0.00297 0.00073 2.52027 R9 2.05646 0.00001 -0.00017 0.00029 0.00012 2.05658 R10 2.86594 0.00079 -0.00181 -0.00639 -0.00765 2.85830 R11 2.05605 0.00018 -0.00049 0.00105 0.00056 2.05661 R12 2.08511 -0.00043 -0.00073 0.00046 -0.00028 2.08483 R13 2.93637 -0.01114 -0.02746 0.02258 -0.00488 2.93149 R14 2.96872 -0.01230 -0.02315 0.00532 -0.01895 2.94977 R15 2.67330 -0.00206 0.01057 -0.01971 -0.00914 2.66415 R16 2.08160 0.00051 -0.00126 0.00280 0.00154 2.08314 R17 2.07727 -0.00045 0.00367 -0.00649 -0.00282 2.07445 R18 1.82371 0.00551 0.00037 0.00490 0.00527 1.82898 R19 2.94873 -0.00414 -0.01117 0.00640 -0.00700 2.94172 R20 2.92229 -0.01327 -0.01934 0.00267 -0.01703 2.90526 R21 2.07495 -0.00036 0.00069 -0.00167 -0.00098 2.07397 R22 2.87129 0.00045 0.00606 -0.00472 0.00116 2.87245 R23 2.07076 -0.00010 0.00091 -0.00160 -0.00068 2.07007 R24 2.26679 -0.00096 0.00120 -0.00256 -0.00136 2.26543 R25 2.60439 0.00706 -0.00064 0.01068 0.01100 2.61539 R26 2.60503 0.00723 -0.00266 0.01124 0.00945 2.61448 R27 2.26722 0.00166 0.00164 -0.00194 -0.00030 2.26692 A1 1.94961 -0.00020 0.00260 -0.00378 -0.00118 1.94843 A2 1.93366 -0.00004 -0.00042 0.00022 -0.00020 1.93346 A3 1.92370 -0.00060 0.00067 -0.00303 -0.00237 1.92133 A4 1.88340 0.00012 -0.00064 0.00156 0.00092 1.88432 A5 1.88881 0.00061 -0.00237 0.00565 0.00327 1.89208 A6 1.88259 0.00014 0.00002 -0.00029 -0.00028 1.88231 A7 1.95577 0.00121 0.00131 -0.00240 -0.00031 1.95546 A8 1.96547 0.00035 0.00084 -0.00172 -0.00021 1.96527 A9 1.88531 0.00020 -0.00072 0.00107 0.00017 1.88548 A10 1.88257 -0.00051 0.00002 0.00292 0.00190 1.88447 A11 1.89057 -0.00078 -0.00331 0.00324 -0.00023 1.89035 A12 1.88154 -0.00059 0.00170 -0.00299 -0.00140 1.88014 A13 2.11649 -0.00204 -0.00210 -0.00201 -0.00508 2.11141 A14 2.05940 0.00097 0.00305 -0.00160 0.00165 2.06105 A15 2.10719 0.00106 -0.00090 0.00403 0.00333 2.11052 A16 2.13516 -0.00053 -0.01338 -0.01524 -0.02946 2.10570 A17 2.09795 0.00084 0.00561 0.01017 0.01609 2.11405 A18 2.04973 -0.00026 0.00762 0.00452 0.01239 2.06212 A19 1.87229 -0.00051 0.00051 0.00980 0.01083 1.88311 A20 1.86901 0.00794 0.04318 0.00638 0.05005 1.91907 A21 1.92334 0.00234 0.00176 -0.01257 -0.01435 1.90899 A22 1.89239 0.00069 -0.01640 0.00346 -0.01361 1.87878 A23 1.86983 0.00246 0.00953 -0.02351 -0.01331 1.85652 A24 2.03120 -0.01231 -0.03793 0.01669 -0.01899 2.01221 A25 2.06485 -0.01581 -0.08780 0.08339 -0.00407 2.06078 A26 1.87083 0.00176 0.01683 -0.02669 -0.00929 1.86155 A27 1.88482 0.00498 0.00586 -0.00249 0.00258 1.88740 A28 1.91335 0.00814 0.01824 -0.00837 0.01125 1.92461 A29 1.85649 0.00307 0.04385 -0.05938 -0.01466 1.84183 A30 1.86433 -0.00108 0.00688 0.00852 0.01668 1.88101 A31 1.91518 -0.00209 -0.01143 0.00844 -0.00300 1.91218 A32 2.02402 0.00094 0.00471 -0.00548 -0.00366 2.02036 A33 2.02707 -0.00993 -0.02330 -0.02521 -0.04548 1.98160 A34 1.86616 0.00242 0.00773 0.01278 0.02086 1.88702 A35 1.77501 0.00792 0.01448 0.01346 0.02685 1.80186 A36 1.88711 -0.00009 0.00446 0.00548 0.01108 1.89819 A37 1.87649 -0.00104 -0.00837 0.00027 -0.00877 1.86772 A38 2.00766 0.00009 -0.00604 -0.00223 -0.01006 1.99760 A39 1.95867 -0.00042 0.01307 0.00564 0.02018 1.97885 A40 1.87516 0.00085 -0.00171 -0.00944 -0.01046 1.86470 A41 1.82793 -0.00207 -0.01226 0.00801 -0.00476 1.82317 A42 1.92936 -0.00001 0.00167 -0.00527 -0.00343 1.92593 A43 1.86035 0.00165 0.00617 0.00409 0.01022 1.87058 A44 2.25234 0.00111 -0.00236 0.00145 -0.00106 2.25128 A45 1.91663 -0.00234 0.00455 -0.00183 0.00083 1.91746 A46 2.11407 0.00120 -0.00217 0.00145 -0.00079 2.11328 A47 1.95092 -0.00085 -0.00418 0.00993 0.00527 1.95619 A48 1.92395 -0.00320 -0.00185 -0.00687 -0.00998 1.91397 A49 2.29770 -0.01341 -0.02275 0.00678 -0.01528 2.28242 A50 2.06125 0.01663 0.02473 0.00006 0.02544 2.08669 D1 3.11153 -0.00003 -0.00308 0.00224 -0.00069 3.11084 D2 -1.04542 0.00046 -0.00145 0.00302 0.00142 -1.04401 D3 1.03038 0.00007 0.00068 -0.00102 -0.00033 1.03005 D4 -1.07126 -0.00003 -0.00244 0.00183 -0.00046 -1.07172 D5 1.05496 0.00046 -0.00081 0.00261 0.00165 1.05661 D6 3.13077 0.00007 0.00133 -0.00143 -0.00010 3.13067 D7 1.01107 -0.00026 -0.00226 -0.00034 -0.00244 1.00863 D8 3.13730 0.00023 -0.00063 0.00044 -0.00034 3.13696 D9 -1.07008 -0.00016 0.00151 -0.00360 -0.00209 -1.07216 D10 2.90140 -0.00076 0.00981 0.03301 0.04247 2.94387 D11 -0.22477 -0.00009 0.00332 0.00183 0.00528 -0.21949 D12 0.72838 -0.00165 0.00784 0.03472 0.04158 0.76996 D13 -2.39778 -0.00099 0.00136 0.00354 0.00439 -2.39339 D14 -1.30374 -0.00028 0.00756 0.03499 0.04235 -1.26139 D15 1.85328 0.00039 0.00108 0.00381 0.00516 1.85844 D16 -3.01181 -0.00077 0.00224 0.04672 0.04884 -2.96297 D17 1.18392 0.00223 0.01304 0.03339 0.04716 1.23108 D18 -0.85548 -0.00007 -0.00097 0.03109 0.02988 -0.82560 D19 -0.84463 0.00064 0.00450 0.04462 0.04968 -0.79495 D20 -2.93208 0.00364 0.01529 0.03129 0.04799 -2.88409 D21 1.31170 0.00134 0.00128 0.02899 0.03072 1.34242 D22 1.19337 -0.00084 0.00152 0.04838 0.04967 1.24304 D23 -0.89408 0.00216 0.01231 0.03505 0.04798 -0.84610 D24 -2.93348 -0.00014 -0.00170 0.03276 0.03070 -2.90278 D25 0.04547 -0.00050 -0.00097 -0.02117 -0.02213 0.02334 D26 -3.12490 0.00131 -0.00582 -0.04443 -0.04953 3.10876 D27 -3.11197 -0.00119 0.00570 0.01081 0.01610 -3.09587 D28 0.00084 0.00063 0.00085 -0.01245 -0.01130 -0.01046 D29 1.36310 0.00274 -0.00639 -0.08991 -0.09556 1.26754 D30 -2.89160 0.00724 -0.00281 -0.07787 -0.07962 -2.97122 D31 -0.66679 -0.00113 -0.01902 -0.06082 -0.07822 -0.74501 D32 -1.75047 0.00095 -0.00164 -0.06735 -0.06904 -1.81951 D33 0.27802 0.00545 0.00194 -0.05532 -0.05310 0.22492 D34 2.50283 -0.00292 -0.01427 -0.03827 -0.05170 2.45113 D35 -3.08657 -0.00341 0.01307 -0.05128 -0.03902 -3.12559 D36 -0.91413 -0.00261 -0.01025 -0.02363 -0.03479 -0.94892 D37 1.08891 -0.00054 0.00989 -0.02832 -0.01885 1.07006 D38 -1.07145 0.00044 0.02737 -0.03484 -0.00701 -1.07846 D39 1.10099 0.00124 0.00405 -0.00719 -0.00278 1.09821 D40 3.10403 0.00330 0.02419 -0.01188 0.01316 3.11719 D41 1.03666 -0.00422 0.00487 -0.05153 -0.04660 0.99006 D42 -3.07408 -0.00342 -0.01845 -0.02388 -0.04237 -3.11646 D43 -1.07104 -0.00136 0.00168 -0.02857 -0.02643 -1.09747 D44 0.46245 0.00137 0.03331 0.12961 0.16310 0.62554 D45 2.54571 0.00490 0.03776 0.12272 0.15990 2.70560 D46 -1.64335 -0.00093 0.01838 0.11655 0.13530 -1.50806 D47 -1.56898 -0.00065 0.02624 0.13784 0.16501 -1.40397 D48 0.51428 0.00288 0.03069 0.13095 0.16181 0.67610 D49 2.60841 -0.00295 0.01131 0.12478 0.13721 2.74562 D50 2.59411 0.00475 0.06362 0.14036 0.20424 2.79835 D51 -1.60581 0.00828 0.06807 0.13347 0.20104 -1.40477 D52 0.48831 0.00245 0.04869 0.12730 0.17643 0.66475 D53 0.51838 -0.00085 0.00241 0.00211 0.00331 0.52169 D54 -1.63297 0.00191 0.02928 -0.01880 0.00944 -1.62353 D55 2.64056 -0.00246 -0.01690 0.00693 -0.00772 2.63284 D56 0.26785 -0.00121 -0.02280 -0.12304 -0.14508 0.12277 D57 2.42629 -0.00321 -0.01887 -0.11137 -0.12931 2.29698 D58 -1.85944 -0.00239 -0.01746 -0.10479 -0.12153 -1.98097 D59 -1.94814 0.00481 -0.00708 -0.09774 -0.10521 -2.05335 D60 0.21030 0.00281 -0.00315 -0.08608 -0.08944 0.12086 D61 2.20775 0.00362 -0.00173 -0.07949 -0.08166 2.12610 D62 2.36234 0.00248 -0.00601 -0.10601 -0.11191 2.25043 D63 -1.76240 0.00048 -0.00208 -0.09435 -0.09615 -1.85855 D64 0.23505 0.00130 -0.00066 -0.08776 -0.08836 0.14669 D65 -2.43805 -0.00312 -0.00125 0.08749 0.08843 -2.34962 D66 0.67686 -0.00167 0.01162 0.08585 0.09941 0.77627 D67 -0.22405 -0.00205 0.00090 0.07504 0.07558 -0.14847 D68 2.89086 -0.00060 0.01377 0.07339 0.08656 2.97742 D69 1.75659 0.00092 0.00896 0.08706 0.09638 1.85297 D70 -1.41168 0.00237 0.02183 0.08542 0.10736 -1.30432 D71 -1.07778 -0.00147 -0.00560 0.01600 0.00905 -1.06874 D72 2.04568 -0.00278 -0.00361 0.08512 0.07947 2.12515 D73 3.01584 0.00010 0.00254 0.00979 0.01248 3.02833 D74 -0.14388 -0.00121 0.00453 0.07890 0.08290 -0.06097 D75 0.97047 0.00035 0.00372 0.01017 0.01405 0.98452 D76 -2.18925 -0.00097 0.00572 0.07928 0.08448 -2.10478 D77 0.00080 0.00078 -0.00209 -0.03315 -0.03580 -0.03500 D78 3.12595 -0.00040 -0.00029 0.02955 0.02811 -3.12913 D79 0.14840 0.00038 -0.00061 -0.02928 -0.02896 0.11943 D80 -2.97059 -0.00038 -0.01154 -0.02803 -0.03789 -3.00849 Item Value Threshold Converged? Maximum Force 0.016629 0.000450 NO RMS Force 0.003855 0.000300 NO Maximum Displacement 0.598808 0.001800 NO RMS Displacement 0.119150 0.001200 NO Predicted change in Energy=-2.008975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035037 0.007736 -0.023923 2 6 0 0.014777 0.005110 1.509650 3 6 0 1.410428 0.062776 2.096822 4 6 0 1.599217 0.293983 3.396660 5 6 0 0.420288 0.475421 4.326713 6 1 0 -0.052326 -0.510920 4.471346 7 6 0 0.910725 0.969678 5.712946 8 8 0 -0.051762 1.177052 6.721993 9 1 0 -0.794447 0.570426 6.590974 10 1 0 1.672434 0.249445 6.053894 11 1 0 1.405162 1.939955 5.574536 12 6 0 -0.649416 1.378907 3.636769 13 6 0 -0.803747 1.190810 2.099207 14 6 0 -2.302137 1.056478 1.881763 15 8 0 -2.912711 0.999744 0.851647 16 8 0 -2.957188 1.068847 3.100871 17 6 0 -2.075863 1.153379 4.164009 18 8 0 -2.487399 1.035669 5.284645 19 1 0 -0.479827 2.093914 1.570569 20 1 0 -0.393771 2.426637 3.840254 21 1 0 2.598953 0.305878 3.826558 22 1 0 2.253909 -0.110417 1.431290 23 1 0 -0.463035 -0.931443 1.843167 24 1 0 -0.972200 -0.065132 -0.440135 25 1 0 0.493002 0.928696 -0.405521 26 1 0 0.624419 -0.838735 -0.393916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533709 0.000000 3 C 2.528297 1.515236 0.000000 4 C 3.772132 2.480868 1.333670 0.000000 5 C 4.392628 2.884696 2.474483 1.512545 0.000000 6 H 4.525933 3.007063 2.847304 2.128477 1.103245 7 C 5.882501 4.404634 3.761452 2.509136 1.551277 8 O 6.847059 5.342883 4.977130 3.816201 2.540174 9 H 6.690406 5.176319 5.031559 4.001212 2.571281 10 H 6.299155 4.843313 3.970127 2.658616 2.145248 11 H 6.078935 4.711697 3.952002 2.736791 2.161458 12 C 3.968533 2.617844 2.889047 2.508199 1.560953 13 C 2.571168 1.556741 2.484962 2.874355 2.640421 14 C 3.192786 2.571368 3.849264 4.254043 3.704997 15 O 3.231087 3.161084 4.595422 5.228068 4.843540 16 O 4.454627 3.534981 4.593077 4.631278 3.641728 17 C 4.827750 3.568602 4.197250 3.851442 2.591692 18 O 5.966593 4.644730 5.128527 4.562348 3.112258 19 H 2.675749 2.147428 2.824098 3.301028 3.320550 20 H 4.578954 3.385620 3.447104 2.952455 2.169465 21 H 4.635597 3.483747 2.112742 1.088313 2.241759 22 H 2.656124 2.243479 1.088296 2.110649 3.476902 23 H 2.148524 1.103027 2.136042 2.857952 2.987896 24 H 1.092277 2.186486 3.482733 4.632725 4.995403 25 H 1.097049 2.179356 2.802358 4.010381 4.754449 26 H 1.095800 2.169632 2.763026 4.074524 4.904387 6 7 8 9 10 6 H 0.000000 7 C 2.158983 0.000000 8 O 2.813301 1.409809 0.000000 9 H 2.492565 1.959068 0.967854 0.000000 10 H 2.461180 1.102352 2.068734 2.544992 0.000000 11 H 3.057464 1.097754 2.005320 2.783350 1.777369 12 C 2.150461 2.629072 3.149055 3.066269 3.536830 13 C 3.014558 4.005923 4.683569 4.534416 4.759956 14 C 3.771515 5.000798 5.339153 4.968505 5.818522 15 O 4.854496 6.184804 6.532797 6.132800 6.974947 16 O 3.579397 4.668353 4.643892 4.136024 5.552041 17 C 2.638001 3.369371 3.262029 2.805712 4.294006 18 O 2.997161 3.425644 2.831658 2.188386 4.302801 19 H 3.922043 4.511854 5.249862 5.255898 5.304196 20 H 3.023922 2.707659 3.159566 3.342532 3.729554 21 H 2.848191 2.617098 4.021042 4.384877 2.413017 22 H 3.836803 4.615552 5.913141 6.031448 4.672910 23 H 2.693110 4.525114 5.330838 4.990703 4.866718 24 H 5.016725 6.517410 7.327094 7.062013 7.018936 25 H 5.114069 6.132847 7.152616 7.122979 6.601249 26 H 4.923030 6.375429 7.426762 7.265508 6.622441 11 12 13 14 15 11 H 0.000000 12 C 2.879411 0.000000 13 C 4.185499 1.556693 0.000000 14 C 5.306710 2.432179 1.520033 0.000000 15 O 6.467899 3.608764 2.457772 1.198816 0.000000 16 O 5.089985 2.389380 2.378132 1.384004 2.250725 17 C 3.837425 1.537400 2.425508 2.295482 3.419892 18 O 4.006719 2.492286 3.606351 3.407985 4.453500 19 H 4.428164 2.192983 1.095435 2.119889 2.762785 20 H 2.545733 1.097496 2.174073 3.058576 4.160872 21 H 2.674092 3.426268 3.917297 5.326004 6.301587 22 H 4.700094 3.938466 3.389478 4.724629 5.316240 23 H 5.065392 2.930778 2.164625 2.708434 3.273150 24 H 6.771151 4.337117 2.837962 2.901370 2.562858 25 H 6.133169 4.224680 2.832653 3.613973 3.631033 26 H 6.629713 4.773575 3.517723 4.163565 4.176448 16 17 18 19 20 16 O 0.000000 17 C 1.383525 0.000000 18 O 2.233982 1.199601 0.000000 19 H 3.087054 3.187141 4.352538 0.000000 20 H 2.993558 2.134348 2.899023 2.295556 0.000000 21 H 5.655037 4.762987 5.341310 4.214908 3.667997 22 H 5.597650 5.273695 6.216258 3.514511 4.387478 23 H 3.435662 3.511980 4.450994 3.037660 3.907666 24 H 4.214831 4.888863 6.023346 2.991127 4.986504 25 H 4.921202 5.246919 6.424346 2.491799 4.588769 26 H 5.355400 5.659923 6.741132 3.698512 5.443121 21 22 23 24 25 21 H 0.000000 22 H 2.455538 0.000000 23 H 3.852346 2.868015 0.000000 24 H 5.576330 3.729887 2.494637 0.000000 25 H 4.767959 2.748531 3.070948 1.770793 0.000000 26 H 4.798055 2.552854 2.489115 1.774765 1.772348 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100498 1.392715 -0.150512 2 6 0 -1.607406 1.117039 -0.367171 3 6 0 -0.759107 2.345871 -0.109683 4 6 0 0.568973 2.257753 -0.025336 5 6 0 1.267157 0.929453 -0.214944 6 1 0 1.220813 0.672080 -1.286747 7 6 0 2.763502 1.057658 0.173611 8 8 0 3.583123 -0.081851 0.042067 9 1 0 3.252605 -0.637316 -0.678321 10 1 0 3.173071 1.893040 -0.417635 11 1 0 2.818566 1.338537 1.233393 12 6 0 0.475302 -0.184205 0.539581 13 6 0 -1.074011 -0.032836 0.536557 14 6 0 -1.588656 -1.405079 0.133331 15 8 0 -2.717779 -1.806140 0.096025 16 8 0 -0.523650 -2.240953 -0.153974 17 6 0 0.692690 -1.591675 -0.039530 18 8 0 1.695858 -2.148147 -0.390294 19 1 0 -1.439410 0.164691 1.550187 20 1 0 0.825636 -0.207185 1.579406 21 1 0 1.182830 3.143016 0.129312 22 1 0 -1.262979 3.305944 -0.016079 23 1 0 -1.465479 0.811907 -1.417608 24 1 0 -3.708395 0.511596 -0.367679 25 1 0 -3.294721 1.690329 0.887380 26 1 0 -3.430630 2.209925 -0.801633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9901970 0.6354917 0.4028235 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 934.5662897847 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999109 -0.003786 0.001883 -0.041995 Ang= -4.84 deg. 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. 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) = -689.170977859 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000769021 0.000371369 -0.000410043 2 6 0.001535637 -0.000440150 -0.001058357 3 6 -0.000498740 -0.001305301 -0.000261438 4 6 -0.000573007 -0.002156078 0.000899890 5 6 -0.004460134 0.000605832 0.004084992 6 1 0.001022539 -0.000771848 0.001124803 7 6 0.000223752 0.002002591 -0.003077454 8 8 -0.000150954 0.000671885 -0.002829992 9 1 -0.002835405 0.000946765 -0.000872590 10 1 0.001489075 0.000038241 -0.001155596 11 1 0.002800024 -0.000806723 -0.000179826 12 6 -0.004088774 0.000032759 0.001162236 13 6 0.003719029 -0.000838744 0.004014862 14 6 0.001199582 0.007799957 -0.003570604 15 8 0.000358766 -0.003054994 0.000794093 16 8 -0.002542918 -0.002266125 0.000121364 17 6 0.002008429 -0.000358372 -0.001852611 18 8 0.003232827 -0.001867584 0.001150459 19 1 -0.000660423 0.000131051 -0.000321829 20 1 -0.000948293 -0.000345706 0.002021965 21 1 -0.000021053 0.000637473 -0.000029044 22 1 -0.000199734 0.000464813 -0.000304050 23 1 0.000295089 0.000260401 0.000216541 24 1 -0.000336700 0.000296850 0.000234754 25 1 0.000206140 -0.000063020 0.000053794 26 1 -0.000005732 0.000014657 0.000043684 ------------------------------------------------------------------- Cartesian Forces: Max 0.007799957 RMS 0.001864880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006559481 RMS 0.001499376 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.68D-03 DEPred=-2.01D-03 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 7.20D-01 DXNew= 5.0454D-01 2.1602D+00 Trust test= 8.34D-01 RLast= 7.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00323 0.00471 0.00699 0.00748 Eigenvalues --- 0.00856 0.01232 0.01294 0.01323 0.01391 Eigenvalues --- 0.01733 0.02784 0.03549 0.03751 0.03902 Eigenvalues --- 0.04147 0.04377 0.04516 0.04655 0.05290 Eigenvalues --- 0.05443 0.05605 0.05918 0.06088 0.06281 Eigenvalues --- 0.06457 0.06783 0.09529 0.12118 0.14135 Eigenvalues --- 0.14700 0.15906 0.15981 0.15998 0.16000 Eigenvalues --- 0.16000 0.16018 0.16600 0.17410 0.17665 Eigenvalues --- 0.20857 0.22256 0.23025 0.24962 0.25448 Eigenvalues --- 0.25671 0.27205 0.27984 0.28845 0.29105 Eigenvalues --- 0.29262 0.30007 0.30342 0.30735 0.33209 Eigenvalues --- 0.33321 0.33424 0.33666 0.33813 0.34010 Eigenvalues --- 0.34034 0.34044 0.34391 0.35040 0.35109 Eigenvalues --- 0.41245 0.45774 0.48279 0.54343 0.54894 Eigenvalues --- 1.04001 1.04322 RFO step: Lambda=-6.67901810D-03 EMin= 2.97145471D-03 Quartic linear search produced a step of -0.28508. Iteration 1 RMS(Cart)= 0.11416542 RMS(Int)= 0.00480378 Iteration 2 RMS(Cart)= 0.00781631 RMS(Int)= 0.00055440 Iteration 3 RMS(Cart)= 0.00004121 RMS(Int)= 0.00055397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89829 0.00007 -0.00026 0.00083 0.00057 2.89886 R2 2.06411 0.00020 0.00042 -0.00034 0.00008 2.06418 R3 2.07312 0.00001 0.00001 0.00001 0.00002 2.07314 R4 2.07076 -0.00003 0.00017 -0.00028 -0.00011 2.07066 R5 2.86338 -0.00089 -0.00288 0.00023 -0.00245 2.86093 R6 2.94182 0.00116 -0.00317 0.00561 0.00252 2.94434 R7 2.08442 -0.00028 0.00025 -0.00096 -0.00070 2.08371 R8 2.52027 0.00063 -0.00021 0.00206 0.00201 2.52228 R9 2.05658 -0.00004 -0.00003 -0.00006 -0.00010 2.05649 R10 2.85830 -0.00015 0.00218 0.00053 0.00267 2.86097 R11 2.05661 -0.00002 -0.00016 0.00016 0.00000 2.05662 R12 2.08483 0.00040 0.00008 0.00042 0.00050 2.08533 R13 2.93149 -0.00586 0.00139 -0.02527 -0.02388 2.90761 R14 2.94977 -0.00396 0.00540 -0.02456 -0.01938 2.93039 R15 2.66415 -0.00037 0.00261 -0.00305 -0.00044 2.66371 R16 2.08314 0.00065 -0.00044 0.00196 0.00152 2.08466 R17 2.07445 0.00057 0.00080 0.00051 0.00132 2.07577 R18 1.82898 0.00170 -0.00150 0.00583 0.00432 1.83330 R19 2.94172 -0.00266 0.00200 -0.01401 -0.01272 2.92900 R20 2.90526 -0.00446 0.00485 -0.02661 -0.02224 2.88303 R21 2.07397 -0.00018 0.00028 -0.00079 -0.00051 2.07346 R22 2.87245 -0.00021 -0.00033 0.00144 0.00142 2.87387 R23 2.07007 0.00007 0.00020 -0.00002 0.00018 2.07025 R24 2.26543 -0.00072 0.00039 -0.00091 -0.00052 2.26491 R25 2.61539 0.00249 -0.00314 0.00960 0.00710 2.62249 R26 2.61448 0.00218 -0.00269 0.00807 0.00554 2.62002 R27 2.26692 0.00015 0.00009 0.00056 0.00064 2.26756 A1 1.94843 -0.00045 0.00034 -0.00217 -0.00183 1.94659 A2 1.93346 -0.00004 0.00006 -0.00072 -0.00067 1.93279 A3 1.92133 0.00006 0.00067 -0.00083 -0.00015 1.92118 A4 1.88432 0.00018 -0.00026 0.00067 0.00041 1.88473 A5 1.89208 0.00028 -0.00093 0.00356 0.00263 1.89471 A6 1.88231 -0.00002 0.00008 -0.00034 -0.00026 1.88206 A7 1.95546 0.00091 0.00009 0.00655 0.00683 1.96229 A8 1.96527 -0.00087 0.00006 -0.00510 -0.00523 1.96004 A9 1.88548 0.00037 -0.00005 0.00156 0.00147 1.88695 A10 1.88447 0.00042 -0.00054 0.00498 0.00437 1.88884 A11 1.89035 -0.00056 0.00007 -0.00347 -0.00349 1.88685 A12 1.88014 -0.00033 0.00040 -0.00504 -0.00447 1.87566 A13 2.11141 -0.00093 0.00145 0.00422 0.00534 2.11675 A14 2.06105 0.00015 -0.00047 -0.00344 -0.00388 2.05717 A15 2.11052 0.00080 -0.00095 -0.00038 -0.00130 2.10922 A16 2.10570 -0.00031 0.00840 0.00520 0.01288 2.11858 A17 2.11405 0.00032 -0.00459 0.00002 -0.00456 2.10949 A18 2.06212 0.00007 -0.00353 -0.00355 -0.00708 2.05504 A19 1.88311 -0.00037 -0.00309 0.01318 0.00985 1.89297 A20 1.91907 -0.00046 -0.01427 0.01307 -0.00076 1.91831 A21 1.90899 0.00184 0.00409 0.01754 0.02098 1.92997 A22 1.87878 0.00197 0.00388 0.00709 0.01103 1.88981 A23 1.85652 -0.00000 0.00379 0.00007 0.00384 1.86036 A24 2.01221 -0.00284 0.00541 -0.04809 -0.04253 1.96968 A25 2.06078 -0.00656 0.00116 -0.04276 -0.04155 2.01923 A26 1.86155 0.00008 0.00265 0.00114 0.00406 1.86561 A27 1.88740 0.00228 -0.00074 0.00782 0.00694 1.89434 A28 1.92461 0.00468 -0.00321 0.04186 0.03875 1.96336 A29 1.84183 0.00135 0.00418 -0.00122 0.00273 1.84456 A30 1.88101 -0.00162 -0.00475 -0.00526 -0.01012 1.87088 A31 1.91218 0.00171 0.00085 0.00312 0.00398 1.91616 A32 2.02036 -0.00021 0.00104 0.01260 0.01378 2.03414 A33 1.98160 -0.00242 0.01296 -0.04825 -0.03507 1.94653 A34 1.88702 0.00006 -0.00595 0.00379 -0.00246 1.88456 A35 1.80186 0.00160 -0.00765 0.01677 0.00867 1.81053 A36 1.89819 0.00024 -0.00316 0.01581 0.01258 1.91077 A37 1.86772 0.00091 0.00250 0.00050 0.00304 1.87077 A38 1.99760 0.00052 0.00287 0.00363 0.00620 2.00380 A39 1.97885 -0.00106 -0.00575 -0.00358 -0.00878 1.97007 A40 1.86470 0.00066 0.00298 0.00672 0.00954 1.87424 A41 1.82317 0.00006 0.00136 -0.01176 -0.01069 1.81248 A42 1.92593 -0.00003 0.00098 0.00440 0.00551 1.93144 A43 1.87058 -0.00021 -0.00291 0.00041 -0.00258 1.86800 A44 2.25128 0.00062 0.00030 0.00355 -0.00003 2.25125 A45 1.91746 -0.00046 -0.00024 0.00067 -0.00254 1.91492 A46 2.11328 -0.00003 0.00023 0.00215 -0.00144 2.11184 A47 1.95619 -0.00181 -0.00150 -0.00507 -0.00598 1.95020 A48 1.91397 0.00046 0.00285 -0.00538 -0.00348 1.91049 A49 2.28242 -0.00387 0.00436 -0.02778 -0.02337 2.25905 A50 2.08669 0.00339 -0.00725 0.03262 0.02537 2.11206 D1 3.11084 0.00001 0.00020 0.00973 0.00996 3.12080 D2 -1.04401 0.00060 -0.00040 0.01736 0.01689 -1.02711 D3 1.03005 -0.00008 0.00009 0.00907 0.00920 1.03925 D4 -1.07172 -0.00008 0.00013 0.00863 0.00879 -1.06293 D5 1.05661 0.00051 -0.00047 0.01626 0.01573 1.07234 D6 3.13067 -0.00017 0.00003 0.00797 0.00803 3.13871 D7 1.00863 -0.00009 0.00070 0.00723 0.00796 1.01659 D8 3.13696 0.00050 0.00010 0.01486 0.01489 -3.13133 D9 -1.07216 -0.00018 0.00060 0.00657 0.00720 -1.06497 D10 2.94387 -0.00151 -0.01211 -0.02497 -0.03685 2.90702 D11 -0.21949 -0.00041 -0.00150 -0.00373 -0.00514 -0.22463 D12 0.76996 -0.00131 -0.01185 -0.02645 -0.03796 0.73200 D13 -2.39339 -0.00021 -0.00125 -0.00522 -0.00626 -2.39965 D14 -1.26139 -0.00086 -0.01207 -0.02133 -0.03317 -1.29456 D15 1.85844 0.00024 -0.00147 -0.00009 -0.00146 1.85698 D16 -2.96297 -0.00078 -0.01392 0.00086 -0.01303 -2.97599 D17 1.23108 -0.00044 -0.01344 0.01656 0.00326 1.23434 D18 -0.82560 0.00000 -0.00852 0.01375 0.00530 -0.82030 D19 -0.79495 0.00010 -0.01416 0.00938 -0.00468 -0.79963 D20 -2.88409 0.00044 -0.01368 0.02508 0.01160 -2.87249 D21 1.34242 0.00088 -0.00876 0.02227 0.01364 1.35606 D22 1.24304 -0.00051 -0.01416 0.00527 -0.00886 1.23418 D23 -0.84610 -0.00017 -0.01368 0.02096 0.00742 -0.83867 D24 -2.90278 0.00027 -0.00875 0.01815 0.00947 -2.89331 D25 0.02334 -0.00034 0.00631 -0.00577 0.00074 0.02408 D26 3.10876 0.00133 0.01412 0.02969 0.04385 -3.13058 D27 -3.09587 -0.00146 -0.00459 -0.02757 -0.03189 -3.12775 D28 -0.01046 0.00021 0.00322 0.00789 0.01123 0.00077 D29 1.26754 0.00141 0.02724 0.05901 0.08618 1.35372 D30 -2.97122 0.00329 0.02270 0.08224 0.10475 -2.86647 D31 -0.74501 0.00065 0.02230 0.04261 0.06467 -0.68034 D32 -1.81951 -0.00022 0.01968 0.02448 0.04431 -1.77520 D33 0.22492 0.00166 0.01514 0.04771 0.06288 0.28780 D34 2.45113 -0.00098 0.01474 0.00808 0.02280 2.47393 D35 -3.12559 -0.00245 0.01112 -0.15263 -0.14143 3.01617 D36 -0.94892 -0.00087 0.00992 -0.12650 -0.11653 -1.06545 D37 1.07006 -0.00159 0.00537 -0.12820 -0.12281 0.94725 D38 -1.07846 -0.00202 0.00200 -0.12568 -0.12360 -1.20207 D39 1.09821 -0.00045 0.00079 -0.09956 -0.09871 0.99950 D40 3.11719 -0.00117 -0.00375 -0.10125 -0.10499 3.01220 D41 0.99006 -0.00238 0.01329 -0.15031 -0.13709 0.85297 D42 -3.11646 -0.00081 0.01208 -0.12419 -0.11220 3.05453 D43 -1.09747 -0.00153 0.00754 -0.12588 -0.11848 -1.21595 D44 0.62554 -0.00089 -0.04650 -0.05176 -0.09827 0.52727 D45 2.70560 -0.00082 -0.04558 -0.05784 -0.10412 2.60149 D46 -1.50806 -0.00111 -0.03857 -0.08409 -0.12264 -1.63070 D47 -1.40397 -0.00138 -0.04704 -0.07605 -0.12292 -1.52689 D48 0.67610 -0.00130 -0.04613 -0.08213 -0.12877 0.54733 D49 2.74562 -0.00160 -0.03912 -0.10838 -0.14729 2.59832 D50 2.79835 -0.00214 -0.05822 -0.05612 -0.11431 2.68404 D51 -1.40477 -0.00207 -0.05731 -0.06220 -0.12015 -1.52493 D52 0.66475 -0.00236 -0.05030 -0.08845 -0.13868 0.52607 D53 0.52169 -0.00165 -0.00094 -0.04897 -0.05018 0.47151 D54 -1.62353 -0.00071 -0.00269 -0.05357 -0.05596 -1.67949 D55 2.63284 -0.00184 0.00220 -0.06728 -0.06512 2.56772 D56 0.12277 0.00050 0.04136 0.02889 0.07016 0.19293 D57 2.29698 -0.00047 0.03686 0.01805 0.05516 2.35214 D58 -1.98097 -0.00070 0.03465 0.01432 0.04902 -1.93195 D59 -2.05335 0.00251 0.02999 0.06987 0.09980 -1.95355 D60 0.12086 0.00154 0.02550 0.05904 0.08481 0.20566 D61 2.12610 0.00131 0.02328 0.05530 0.07866 2.20476 D62 2.25043 0.00062 0.03190 0.05502 0.08692 2.33735 D63 -1.85855 -0.00035 0.02741 0.04418 0.07193 -1.78662 D64 0.14669 -0.00057 0.02519 0.04044 0.06578 0.21247 D65 -2.34962 -0.00028 -0.02521 -0.02300 -0.04815 -2.39777 D66 0.77627 -0.00120 -0.02834 -0.06524 -0.09334 0.68293 D67 -0.14847 -0.00088 -0.02155 -0.02472 -0.04618 -0.19465 D68 2.97742 -0.00180 -0.02468 -0.06697 -0.09136 2.88606 D69 1.85297 0.00047 -0.02748 0.00063 -0.02686 1.82611 D70 -1.30432 -0.00045 -0.03061 -0.04161 -0.07205 -1.37637 D71 -1.06874 0.00139 -0.00258 0.06015 0.05764 -1.01110 D72 2.12515 -0.00161 -0.02266 -0.08256 -0.10476 2.02039 D73 3.02833 0.00135 -0.00356 0.06619 0.06273 3.09105 D74 -0.06097 -0.00164 -0.02363 -0.07652 -0.09968 -0.16065 D75 0.98452 0.00145 -0.00401 0.06663 0.06268 1.04720 D76 -2.10478 -0.00155 -0.02408 -0.07608 -0.09972 -2.20450 D77 -0.03500 0.00139 0.01020 0.06642 0.07677 0.04177 D78 -3.12913 -0.00136 -0.00801 -0.06314 -0.07050 3.08355 D79 0.11943 -0.00039 0.00826 -0.02605 -0.01830 0.10113 D80 -3.00849 0.00049 0.01080 0.01131 0.02289 -2.98559 Item Value Threshold Converged? Maximum Force 0.006559 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.674942 0.001800 NO RMS Displacement 0.114132 0.001200 NO Predicted change in Energy=-5.346144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033127 0.077873 -0.029131 2 6 0 0.004552 0.010488 1.503132 3 6 0 1.392921 -0.008085 2.106536 4 6 0 1.584615 0.201182 3.410751 5 6 0 0.421442 0.435883 4.350975 6 1 0 -0.055386 -0.535732 4.566223 7 6 0 0.930559 1.027822 5.676806 8 8 0 -0.065859 1.441719 6.583860 9 1 0 -0.875744 0.927590 6.439175 10 1 0 1.618912 0.285876 6.115712 11 1 0 1.521199 1.926751 5.453946 12 6 0 -0.658262 1.318358 3.672643 13 6 0 -0.784412 1.197485 2.132560 14 6 0 -2.283742 1.102100 1.896537 15 8 0 -2.881465 1.041332 0.859458 16 8 0 -2.939824 0.948257 3.109702 17 6 0 -2.057131 0.979366 4.178414 18 8 0 -2.420417 0.704484 5.288514 19 1 0 -0.440361 2.115314 1.643272 20 1 0 -0.460251 2.363250 3.942643 21 1 0 2.586553 0.196426 3.835635 22 1 0 2.234562 -0.188586 1.440700 23 1 0 -0.508844 -0.920420 1.795842 24 1 0 -0.974963 0.069443 -0.449656 25 1 0 0.534117 0.992957 -0.368498 26 1 0 0.586627 -0.777237 -0.432963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534010 0.000000 3 C 2.533279 1.513938 0.000000 4 C 3.775593 2.484346 1.334734 0.000000 5 C 4.411835 2.909462 2.485636 1.513961 0.000000 6 H 4.636984 3.111989 2.902768 2.137232 1.103509 7 C 5.853674 4.394544 3.746160 2.499226 1.538642 8 O 6.752890 5.278937 4.927109 3.785713 2.496987 9 H 6.586884 5.097109 4.979366 3.968928 2.506999 10 H 6.349573 4.894680 4.026286 2.706504 2.137928 11 H 5.974682 4.645558 3.868487 2.675117 2.156084 12 C 3.964839 2.618516 2.901636 2.519359 1.550696 13 C 2.568035 1.558077 2.488947 2.870311 2.637326 14 C 3.181999 2.565672 3.846357 4.250727 3.712968 15 O 3.195730 3.131461 4.574588 5.211604 4.844218 16 O 4.410020 3.482791 4.549023 4.595574 3.619585 17 C 4.783859 3.513744 4.143742 3.802262 2.543320 18 O 5.889811 4.548761 5.017399 4.451920 3.004545 19 H 2.678112 2.155894 2.843301 3.299759 3.300735 20 H 4.608835 3.420928 3.525446 3.023066 2.158440 21 H 4.633622 3.484519 2.111011 1.088315 2.238441 22 H 2.660399 2.239749 1.088245 2.110794 3.485264 23 H 2.149616 1.102654 2.132040 2.872019 3.038699 24 H 1.092318 2.185476 3.485255 4.633739 5.013011 25 H 1.097059 2.179147 2.804536 4.001647 4.753573 26 H 1.095744 2.169742 2.773221 4.089916 4.938117 6 7 8 9 10 6 H 0.000000 7 C 2.156428 0.000000 8 O 2.825117 1.409577 0.000000 9 H 2.514408 1.963156 0.970142 0.000000 10 H 2.424713 1.103156 2.096090 2.596100 0.000000 11 H 3.055731 1.098452 2.007664 2.777469 1.771992 12 C 2.144666 2.573992 2.973440 2.802445 3.495730 13 C 3.075424 3.941015 4.515534 4.316031 4.740518 14 C 3.843863 4.962629 5.196667 4.759041 5.805030 15 O 4.920768 6.143171 6.391926 5.930353 6.960770 16 O 3.555793 4.645021 4.535742 3.917428 5.500630 17 C 2.540256 3.342726 3.156755 2.551352 4.212761 18 O 2.766444 3.388858 2.786643 1.939023 4.144354 19 H 3.964832 4.396756 5.000340 4.959933 5.252635 20 H 2.992802 2.593269 2.825030 2.909712 3.655221 21 H 2.837191 2.612173 4.017311 4.393235 2.478524 22 H 3.890150 4.596158 5.865316 5.992045 4.739185 23 H 2.833481 4.574867 5.357336 5.011017 4.964249 24 H 5.135260 6.487144 7.223570 6.942784 7.062513 25 H 5.199603 6.058390 6.992614 6.952438 6.612241 26 H 5.046024 6.380110 7.388187 7.229885 6.714236 11 12 13 14 15 11 H 0.000000 12 C 2.879796 0.000000 13 C 4.108440 1.549962 0.000000 14 C 5.273782 2.417334 1.520787 0.000000 15 O 6.424697 3.596301 2.458211 1.198540 0.000000 16 O 5.133581 2.378950 2.379647 1.387761 2.252924 17 C 3.915222 1.525633 2.419279 2.296384 3.420356 18 O 4.130090 2.468415 3.588818 3.417937 4.465711 19 H 4.290047 2.191111 1.095529 2.118678 2.779710 20 H 2.529963 1.097227 2.177267 3.016980 4.137121 21 H 2.597678 3.437168 3.907172 5.319786 6.282572 22 H 4.592350 3.952326 3.393239 4.721094 5.293796 23 H 5.060551 2.925207 2.162137 2.692766 3.217859 24 H 6.673299 4.318963 2.824292 2.878177 2.508605 25 H 5.978892 4.225929 2.834721 3.616991 3.629933 26 H 6.545277 4.774648 3.515846 4.146985 4.123736 16 17 18 19 20 16 O 0.000000 17 C 1.386456 0.000000 18 O 2.253094 1.199941 0.000000 19 H 3.124061 3.214230 4.381650 0.000000 20 H 2.973933 2.126205 2.899160 2.312785 0.000000 21 H 5.624329 4.721684 5.238199 4.201285 3.740267 22 H 5.554481 5.222818 6.105087 3.536129 4.475892 23 H 3.335843 3.418045 4.300370 3.040337 3.923469 24 H 4.159570 4.839223 5.951404 2.975186 4.981844 25 H 4.916110 5.233466 6.388606 2.501302 4.631675 26 H 5.288067 5.598206 6.631222 3.705712 5.486760 21 22 23 24 25 21 H 0.000000 22 H 2.451091 0.000000 23 H 3.871638 2.861465 0.000000 24 H 5.573531 3.733775 2.497871 0.000000 25 H 4.745703 2.749683 3.071343 1.771097 0.000000 26 H 4.813383 2.563750 2.487595 1.776431 1.772145 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092163 1.369352 -0.080912 2 6 0 -1.610137 1.090269 -0.361801 3 6 0 -0.750966 2.327901 -0.213134 4 6 0 0.579843 2.244671 -0.153677 5 6 0 1.292256 0.913285 -0.263014 6 1 0 1.310377 0.612856 -1.324685 7 6 0 2.745139 1.054916 0.223289 8 8 0 3.476048 -0.146221 0.323027 9 1 0 3.123984 -0.797907 -0.303497 10 1 0 3.233339 1.792506 -0.435934 11 1 0 2.734586 1.481066 1.235653 12 6 0 0.507922 -0.188522 0.495605 13 6 0 -1.031133 -0.019167 0.566375 14 6 0 -1.565290 -1.404293 0.236382 15 8 0 -2.700249 -1.788703 0.211981 16 8 0 -0.526406 -2.215550 -0.197739 17 6 0 0.692348 -1.555925 -0.155357 18 8 0 1.675952 -2.042637 -0.640634 19 1 0 -1.348033 0.211572 1.589371 20 1 0 0.915747 -0.255645 1.512010 21 1 0 1.190440 3.137909 -0.036516 22 1 0 -1.253401 3.290910 -0.146410 23 1 0 -1.519528 0.732956 -1.401014 24 1 0 -3.701049 0.472095 -0.212621 25 1 0 -3.232312 1.725980 0.947054 26 1 0 -3.463812 2.145669 -0.759043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0042415 0.6438666 0.4136536 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.0167150714 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000607 -0.000928 0.000766 Ang= 0.15 deg. 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. 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) = -689.175609430 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055254 0.000396308 0.000032872 2 6 -0.000967797 -0.001586213 -0.000356485 3 6 -0.000151135 0.001314440 0.000762609 4 6 -0.001687223 -0.000711289 -0.000707541 5 6 0.001575869 -0.001537818 -0.000699563 6 1 0.002244610 0.000087040 0.001125885 7 6 -0.000373777 0.002439047 -0.000719213 8 8 0.003004169 0.001353141 0.000579591 9 1 -0.002210435 -0.001987480 -0.000112448 10 1 -0.000667497 0.000366851 0.002337803 11 1 0.002240281 -0.000914974 -0.000742940 12 6 -0.001789867 0.000965897 -0.000514717 13 6 0.000327816 0.007104805 0.002620496 14 6 0.003956759 -0.011408192 -0.004843131 15 8 -0.001090605 0.004576142 0.002035766 16 8 -0.003654533 0.002266580 0.007683550 17 6 0.002454269 -0.000651201 -0.012228392 18 8 -0.003279177 -0.000684510 0.002979578 19 1 0.001334349 -0.000430435 -0.000137892 20 1 -0.001133909 0.000167791 0.000784234 21 1 -0.000043311 -0.000885992 0.000268722 22 1 -0.000122193 -0.000157271 -0.000133980 23 1 -0.000128827 -0.000029302 -0.000285709 24 1 -0.000037759 0.000001802 0.000220250 25 1 0.000254578 -0.000045919 0.000081551 26 1 -0.000109911 -0.000009248 -0.000030896 ------------------------------------------------------------------- Cartesian Forces: Max 0.012228392 RMS 0.002719214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004242821 RMS 0.001154735 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.63D-03 DEPred=-5.35D-03 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 8.4853D-01 2.0280D+00 Trust test= 8.66D-01 RLast= 6.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00323 0.00397 0.00635 0.00776 Eigenvalues --- 0.01084 0.01220 0.01293 0.01323 0.01720 Eigenvalues --- 0.01951 0.02816 0.03543 0.03814 0.03940 Eigenvalues --- 0.04293 0.04555 0.04668 0.04732 0.05282 Eigenvalues --- 0.05456 0.05612 0.05941 0.06110 0.06218 Eigenvalues --- 0.06285 0.06828 0.09718 0.12007 0.14268 Eigenvalues --- 0.14450 0.15915 0.15983 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16258 0.17211 0.17615 Eigenvalues --- 0.20799 0.21926 0.22992 0.24396 0.25106 Eigenvalues --- 0.25697 0.27079 0.28480 0.28577 0.29107 Eigenvalues --- 0.29389 0.29967 0.30345 0.31593 0.33205 Eigenvalues --- 0.33409 0.33463 0.33659 0.33818 0.34010 Eigenvalues --- 0.34038 0.34043 0.34395 0.35040 0.35109 Eigenvalues --- 0.40816 0.45047 0.49443 0.54142 0.54958 Eigenvalues --- 1.04141 1.04359 RFO step: Lambda=-3.95847903D-03 EMin= 2.77683511D-03 Quartic linear search produced a step of 0.05572. Iteration 1 RMS(Cart)= 0.08790367 RMS(Int)= 0.00342617 Iteration 2 RMS(Cart)= 0.00514184 RMS(Int)= 0.00079249 Iteration 3 RMS(Cart)= 0.00001823 RMS(Int)= 0.00079239 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89886 -0.00028 0.00003 -0.00046 -0.00043 2.89843 R2 2.06418 -0.00005 0.00000 -0.00006 -0.00006 2.06413 R3 2.07314 0.00005 0.00000 0.00012 0.00012 2.07326 R4 2.07066 -0.00004 -0.00001 0.00005 0.00004 2.07070 R5 2.86093 0.00007 -0.00014 -0.00113 -0.00077 2.86015 R6 2.94434 0.00013 0.00014 -0.00047 -0.00010 2.94424 R7 2.08371 0.00001 -0.00004 0.00012 0.00008 2.08379 R8 2.52228 -0.00032 0.00011 0.00042 0.00081 2.52310 R9 2.05649 0.00001 -0.00001 -0.00004 -0.00004 2.05645 R10 2.86097 -0.00121 0.00015 -0.00027 -0.00031 2.86066 R11 2.05662 0.00007 0.00000 0.00003 0.00003 2.05664 R12 2.08533 -0.00083 0.00003 -0.00230 -0.00227 2.08306 R13 2.90761 0.00230 -0.00133 -0.00934 -0.01067 2.89694 R14 2.93039 0.00397 -0.00108 -0.00011 -0.00169 2.92870 R15 2.66371 -0.00045 -0.00002 0.00255 0.00253 2.66624 R16 2.08466 0.00027 0.00008 0.00047 0.00055 2.08522 R17 2.07577 0.00061 0.00007 0.00275 0.00282 2.07860 R18 1.83330 0.00292 0.00024 0.00580 0.00604 1.83935 R19 2.92900 -0.00176 -0.00071 -0.00932 -0.01068 2.91832 R20 2.88303 0.00034 -0.00124 -0.01250 -0.01480 2.86823 R21 2.07346 0.00015 -0.00003 0.00044 0.00041 2.07387 R22 2.87387 0.00075 0.00008 0.00531 0.00622 2.88009 R23 2.07025 0.00012 0.00001 0.00059 0.00060 2.07085 R24 2.26491 -0.00145 -0.00003 -0.00076 -0.00079 2.26413 R25 2.62249 0.00292 0.00040 0.00575 0.00702 2.62951 R26 2.62002 -0.00416 0.00031 -0.00683 -0.00673 2.61329 R27 2.26756 0.00391 0.00004 0.00389 0.00392 2.27148 A1 1.94659 -0.00029 -0.00010 -0.00088 -0.00098 1.94561 A2 1.93279 -0.00010 -0.00004 -0.00074 -0.00078 1.93201 A3 1.92118 0.00012 -0.00001 0.00033 0.00032 1.92150 A4 1.88473 0.00024 0.00002 0.00119 0.00122 1.88594 A5 1.89471 0.00006 0.00015 0.00039 0.00053 1.89524 A6 1.88206 -0.00002 -0.00001 -0.00024 -0.00025 1.88180 A7 1.96229 0.00002 0.00038 0.00029 0.00085 1.96314 A8 1.96004 -0.00004 -0.00029 -0.00292 -0.00316 1.95687 A9 1.88695 -0.00001 0.00008 0.00044 0.00052 1.88747 A10 1.88884 -0.00025 0.00024 0.00411 0.00426 1.89310 A11 1.88685 0.00025 -0.00019 0.00036 0.00005 1.88691 A12 1.87566 0.00006 -0.00025 -0.00236 -0.00264 1.87302 A13 2.11675 0.00069 0.00030 0.00969 0.00946 2.12621 A14 2.05717 -0.00054 -0.00022 -0.00544 -0.00543 2.05174 A15 2.10922 -0.00015 -0.00007 -0.00433 -0.00417 2.10505 A16 2.11858 0.00019 0.00072 0.01453 0.01397 2.13255 A17 2.10949 0.00002 -0.00025 -0.00638 -0.00614 2.10335 A18 2.05504 -0.00021 -0.00039 -0.00791 -0.00781 2.04723 A19 1.89297 -0.00056 0.00055 -0.00054 0.00004 1.89300 A20 1.91831 0.00004 -0.00004 0.00120 0.00192 1.92023 A21 1.92997 -0.00046 0.00117 0.01356 0.01317 1.94314 A22 1.88981 0.00017 0.00061 0.00179 0.00218 1.89199 A23 1.86036 0.00047 0.00021 0.01357 0.01391 1.87427 A24 1.96968 0.00033 -0.00237 -0.02861 -0.03033 1.93934 A25 2.01923 0.00081 -0.00232 -0.03374 -0.03599 1.98324 A26 1.86561 0.00194 0.00023 0.01804 0.01830 1.88390 A27 1.89434 -0.00118 0.00039 0.00110 0.00156 1.89590 A28 1.96336 -0.00221 0.00216 0.00312 0.00535 1.96871 A29 1.84456 0.00108 0.00015 0.02107 0.02117 1.86573 A30 1.87088 -0.00060 -0.00056 -0.00883 -0.00948 1.86141 A31 1.91616 -0.00016 0.00022 -0.00482 -0.00460 1.91156 A32 2.03414 0.00003 0.00077 0.01647 0.01608 2.05022 A33 1.94653 0.00178 -0.00195 -0.00299 -0.00402 1.94251 A34 1.88456 -0.00032 -0.00014 -0.00427 -0.00437 1.88020 A35 1.81053 -0.00162 0.00048 -0.00232 -0.00216 1.80838 A36 1.91077 0.00004 0.00070 -0.00038 0.00083 1.91160 A37 1.87077 0.00009 0.00017 -0.00829 -0.00824 1.86252 A38 2.00380 0.00031 0.00035 0.00349 0.00270 2.00650 A39 1.97007 -0.00139 -0.00049 -0.01983 -0.02019 1.94987 A40 1.87424 0.00009 0.00053 0.00720 0.00808 1.88232 A41 1.81248 0.00056 -0.00060 -0.00677 -0.00675 1.80574 A42 1.93144 -0.00033 0.00031 0.00225 0.00261 1.93405 A43 1.86800 0.00080 -0.00014 0.01421 0.01390 1.88190 A44 2.25125 0.00195 -0.00000 0.01142 0.00585 2.25710 A45 1.91492 0.00023 -0.00014 0.00603 0.00276 1.91768 A46 2.11184 -0.00184 -0.00008 0.00020 -0.00539 2.10645 A47 1.95020 -0.00259 -0.00033 -0.01569 -0.01509 1.93512 A48 1.91049 0.00362 -0.00019 0.00775 0.00519 1.91568 A49 2.25905 0.00067 -0.00130 -0.00965 -0.01153 2.24752 A50 2.11206 -0.00424 0.00141 0.00673 0.00753 2.11959 D1 3.12080 0.00027 0.00055 0.01019 0.01072 3.13152 D2 -1.02711 -0.00007 0.00094 0.01363 0.01459 -1.01252 D3 1.03925 -0.00004 0.00051 0.00927 0.00980 1.04905 D4 -1.06293 0.00031 0.00049 0.01061 0.01107 -1.05185 D5 1.07234 -0.00004 0.00088 0.01405 0.01495 1.08729 D6 3.13871 -0.00000 0.00045 0.00969 0.01015 -3.13433 D7 1.01659 0.00031 0.00044 0.01006 0.01048 1.02706 D8 -3.13133 -0.00004 0.00083 0.01350 0.01435 -3.11698 D9 -1.06497 -0.00001 0.00040 0.00914 0.00955 -1.05541 D10 2.90702 -0.00038 -0.00205 -0.03181 -0.03383 2.87319 D11 -0.22463 -0.00019 -0.00029 -0.02291 -0.02322 -0.24785 D12 0.73200 -0.00016 -0.00212 -0.03127 -0.03348 0.69852 D13 -2.39965 0.00004 -0.00035 -0.02237 -0.02286 -2.42251 D14 -1.29456 -0.00023 -0.00185 -0.03085 -0.03264 -1.32720 D15 1.85698 -0.00003 -0.00008 -0.02194 -0.02202 1.83496 D16 -2.97599 0.00010 -0.00073 -0.00065 -0.00109 -2.97708 D17 1.23434 0.00018 0.00018 0.02080 0.02090 1.25524 D18 -0.82030 -0.00006 0.00030 0.01014 0.01041 -0.80988 D19 -0.79963 -0.00009 -0.00026 0.00072 0.00093 -0.79870 D20 -2.87249 -0.00001 0.00065 0.02216 0.02292 -2.84957 D21 1.35606 -0.00025 0.00076 0.01150 0.01244 1.36850 D22 1.23418 0.00010 -0.00049 0.00202 0.00180 1.23598 D23 -0.83867 0.00019 0.00041 0.02347 0.02378 -0.81489 D24 -2.89331 -0.00005 0.00053 0.01281 0.01330 -2.88001 D25 0.02408 0.00019 0.00004 -0.00800 -0.00815 0.01593 D26 -3.13058 0.00030 0.00244 0.01424 0.01661 -3.11397 D27 -3.12775 -0.00002 -0.00178 -0.01717 -0.01909 3.13634 D28 0.00077 0.00010 0.00063 0.00507 0.00567 0.00644 D29 1.35372 0.00083 0.00480 0.09859 0.10326 1.45698 D30 -2.86647 0.00072 0.00584 0.10113 0.10703 -2.75944 D31 -0.68034 0.00085 0.00360 0.07493 0.07880 -0.60154 D32 -1.77520 0.00072 0.00247 0.07701 0.07925 -1.69595 D33 0.28780 0.00061 0.00350 0.07955 0.08301 0.37081 D34 2.47393 0.00074 0.00127 0.05335 0.05479 2.52872 D35 3.01617 0.00011 -0.00788 -0.07480 -0.08301 2.93316 D36 -1.06545 -0.00065 -0.00649 -0.08047 -0.08738 -1.15283 D37 0.94725 -0.00093 -0.00684 -0.08092 -0.08817 0.85909 D38 -1.20207 -0.00044 -0.00689 -0.07371 -0.08058 -1.28264 D39 0.99950 -0.00120 -0.00550 -0.07937 -0.08495 0.91456 D40 3.01220 -0.00148 -0.00585 -0.07983 -0.08573 2.92647 D41 0.85297 0.00044 -0.00764 -0.07277 -0.07993 0.77304 D42 3.05453 -0.00032 -0.00625 -0.07843 -0.08430 2.97024 D43 -1.21595 -0.00060 -0.00660 -0.07888 -0.08508 -1.30103 D44 0.52727 -0.00122 -0.00548 -0.09957 -0.10510 0.42217 D45 2.60149 -0.00195 -0.00580 -0.09306 -0.09945 2.50204 D46 -1.63070 -0.00103 -0.00683 -0.10748 -0.11435 -1.74505 D47 -1.52689 -0.00058 -0.00685 -0.11404 -0.12073 -1.64762 D48 0.54733 -0.00131 -0.00717 -0.10753 -0.11508 0.43225 D49 2.59832 -0.00039 -0.00821 -0.12195 -0.12997 2.46835 D50 2.68404 -0.00128 -0.00637 -0.10865 -0.11488 2.56917 D51 -1.52493 -0.00201 -0.00669 -0.10214 -0.10922 -1.63415 D52 0.52607 -0.00108 -0.00773 -0.11656 -0.12412 0.40195 D53 0.47151 0.00090 -0.00280 0.00817 0.00550 0.47701 D54 -1.67949 -0.00056 -0.00312 0.00809 0.00499 -1.67449 D55 2.56772 0.00067 -0.00363 0.00434 0.00056 2.56828 D56 0.19293 0.00106 0.00391 0.06538 0.06939 0.26231 D57 2.35214 -0.00009 0.00307 0.03770 0.04095 2.39309 D58 -1.93195 0.00098 0.00273 0.05157 0.05462 -1.87733 D59 -1.95355 -0.00001 0.00556 0.06080 0.06619 -1.88736 D60 0.20566 -0.00116 0.00473 0.03312 0.03775 0.24341 D61 2.20476 -0.00009 0.00438 0.04699 0.05142 2.25618 D62 2.33735 0.00068 0.00484 0.07159 0.07632 2.41367 D63 -1.78662 -0.00047 0.00401 0.04391 0.04788 -1.73874 D64 0.21247 0.00060 0.00367 0.05778 0.06155 0.27402 D65 -2.39777 -0.00018 -0.00268 -0.09194 -0.09390 -2.49167 D66 0.68293 0.00061 -0.00520 0.00182 -0.00308 0.67985 D67 -0.19465 -0.00017 -0.00257 -0.07504 -0.07799 -0.27263 D68 2.88606 0.00062 -0.00509 0.01871 0.01283 2.89889 D69 1.82611 -0.00083 -0.00150 -0.08003 -0.08146 1.74465 D70 -1.37637 -0.00005 -0.00401 0.01373 0.00936 -1.36701 D71 -1.01110 -0.00215 0.00321 -0.18366 -0.18077 -1.19187 D72 2.02039 0.00144 -0.00584 0.00327 -0.00258 2.01781 D73 3.09105 -0.00210 0.00350 -0.17151 -0.16792 2.92313 D74 -0.16065 0.00149 -0.00555 0.01542 0.01027 -0.15038 D75 1.04720 -0.00233 0.00349 -0.17704 -0.17370 0.87350 D76 -2.20450 0.00126 -0.00556 0.00989 0.00449 -2.20001 D77 0.04177 -0.00168 0.00428 -0.06524 -0.06077 -0.01900 D78 3.08355 0.00184 -0.00393 0.10499 0.10028 -3.09936 D79 0.10113 0.00111 -0.00102 0.08897 0.08775 0.18889 D80 -2.98559 0.00023 0.00128 0.00516 0.00554 -2.98006 Item Value Threshold Converged? Maximum Force 0.004243 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.387081 0.001800 NO RMS Displacement 0.087682 0.001200 NO Predicted change in Energy=-2.880882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046780 0.130938 -0.029267 2 6 0 -0.002925 0.004723 1.498505 3 6 0 1.375960 -0.067042 2.118422 4 6 0 1.571033 0.123412 3.425457 5 6 0 0.428971 0.403336 4.378830 6 1 0 -0.023178 -0.557774 4.673632 7 6 0 0.956199 1.097223 5.640031 8 8 0 -0.061062 1.631885 6.458566 9 1 0 -0.881234 1.123204 6.332259 10 1 0 1.604390 0.382508 6.175411 11 1 0 1.597301 1.937913 5.336536 12 6 0 -0.679001 1.247241 3.699047 13 6 0 -0.780503 1.181989 2.159459 14 6 0 -2.280013 1.079853 1.906780 15 8 0 -2.887418 1.204525 0.881589 16 8 0 -2.950647 0.888079 3.110807 17 6 0 -2.059528 0.823552 4.166335 18 8 0 -2.414827 0.499649 5.268013 19 1 0 -0.426683 2.114779 1.706028 20 1 0 -0.545407 2.290003 4.013987 21 1 0 2.574917 0.092323 3.844636 22 1 0 2.216537 -0.261804 1.455301 23 1 0 -0.540179 -0.925101 1.748947 24 1 0 -0.956173 0.171190 -0.460033 25 1 0 0.581086 1.042104 -0.325871 26 1 0 0.578126 -0.724814 -0.460618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533783 0.000000 3 C 2.533473 1.513529 0.000000 4 C 3.776046 2.490898 1.335165 0.000000 5 C 4.433012 2.939676 2.495493 1.513798 0.000000 6 H 4.753576 3.224631 2.954235 2.136227 1.102306 7 C 5.822516 4.389272 3.732753 2.496130 1.532996 8 O 6.660064 5.220463 4.877318 3.760183 2.464704 9 H 6.504985 5.038612 4.926260 3.932264 2.459824 10 H 6.402145 4.959801 4.088206 2.762334 2.147032 11 H 5.870360 4.585677 3.798038 2.635399 2.153398 12 C 3.958941 2.615973 2.906644 2.529920 1.549800 13 C 2.565078 1.558026 2.492408 2.872814 2.644757 14 C 3.172173 2.551024 3.837486 4.248732 3.729250 15 O 3.254499 3.184402 4.617686 5.245747 4.885799 16 O 4.406574 3.474032 4.540551 4.596663 3.642070 17 C 4.745454 3.466615 4.097522 3.770951 2.532659 18 O 5.852917 4.502379 4.960960 4.407227 2.981126 19 H 2.677880 2.162169 2.860058 3.303460 3.287104 20 H 4.621705 3.441576 3.583362 3.085418 2.154539 21 H 4.626024 3.486728 2.107774 1.088329 2.233199 22 H 2.658202 2.235825 1.088224 2.108692 3.490677 23 H 2.149834 1.102695 2.131752 2.892626 3.101658 24 H 1.092289 2.184551 3.484828 4.635309 5.038562 25 H 1.097123 2.178434 2.799392 3.987035 4.750302 26 H 1.095767 2.169795 2.778606 4.099626 4.971441 6 7 8 9 10 6 H 0.000000 7 C 2.152236 0.000000 8 O 2.825248 1.410915 0.000000 9 H 2.512567 1.963673 0.973340 0.000000 10 H 2.405918 1.103450 2.101154 2.598376 0.000000 11 H 3.048581 1.099946 2.025530 2.792553 1.767214 12 C 2.153601 2.542401 2.853900 2.643878 3.477645 13 C 3.149823 3.890720 4.382046 4.174430 4.738645 14 C 3.928180 4.940702 5.093843 4.641480 5.813440 15 O 5.068448 6.117816 6.266865 5.808717 6.991180 16 O 3.619805 4.658772 4.484466 3.836080 5.513234 17 C 2.512396 3.367682 3.146679 2.483827 4.201809 18 O 2.681682 3.443734 2.870467 1.968082 4.122038 19 H 4.013979 4.292337 4.790979 4.753089 5.205901 20 H 2.969459 2.514272 2.577533 2.616980 3.596098 21 H 2.803562 2.617923 4.018864 4.381321 2.541386 22 H 3.932121 4.576830 5.814307 5.941309 4.803051 23 H 2.992658 4.633516 5.380357 5.031762 5.089459 24 H 5.268433 6.459526 7.127542 6.859094 7.115493 25 H 5.283917 5.977937 6.840232 6.817306 6.614293 26 H 5.172040 6.378141 7.337418 7.189443 6.805605 11 12 13 14 15 11 H 0.000000 12 C 2.887897 0.000000 13 C 4.039703 1.544310 0.000000 14 C 5.247196 2.409042 1.524076 0.000000 15 O 6.363735 3.580084 2.464254 1.198124 0.000000 16 O 5.171059 2.373899 2.387670 1.391477 2.252454 17 C 3.997946 1.517803 2.406644 2.284709 3.408827 18 O 4.262683 2.456347 3.577669 3.413606 4.467764 19 H 4.160335 2.188244 1.095849 2.132184 2.750178 20 H 2.542500 1.097446 2.173072 2.985573 4.058965 21 H 2.566652 3.455867 3.909737 5.319855 6.312982 22 H 4.504020 3.961786 3.400386 4.714111 5.341313 23 H 5.063247 2.922538 2.160117 2.659281 3.285902 24 H 6.575846 4.304957 2.813238 2.860073 2.568547 25 H 5.822201 4.222542 2.837315 3.629331 3.676256 26 H 6.460328 4.772021 3.513770 4.126785 4.187346 16 17 18 19 20 16 O 0.000000 17 C 1.382894 0.000000 18 O 2.256440 1.202017 0.000000 19 H 3.138247 3.222819 4.387380 0.000000 20 H 2.926825 2.113350 2.876227 2.317644 0.000000 21 H 5.630594 4.702794 5.204754 4.203995 3.820328 22 H 5.546415 5.178073 6.046993 3.563373 4.548289 23 H 3.309477 3.348130 4.234152 3.042302 3.932853 24 H 4.152439 4.800651 5.919972 2.957992 4.967389 25 H 4.930275 5.215412 6.368775 2.508953 4.654096 26 H 5.273399 5.546473 6.578321 3.710430 5.511220 21 22 23 24 25 21 H 0.000000 22 H 2.441877 0.000000 23 H 3.889844 2.850557 0.000000 24 H 5.568213 3.731230 2.500899 0.000000 25 H 4.719171 2.747262 3.071157 1.771908 0.000000 26 H 4.815610 2.563107 2.484532 1.776767 1.772051 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056226 1.417770 -0.030131 2 6 0 -1.593095 1.105701 -0.368290 3 6 0 -0.705816 2.328900 -0.282915 4 6 0 0.625105 2.231611 -0.239878 5 6 0 1.338242 0.897398 -0.293675 6 1 0 1.436075 0.596223 -1.349516 7 6 0 2.743664 1.029002 0.304277 8 8 0 3.376772 -0.209882 0.538847 9 1 0 3.031233 -0.874592 -0.082565 10 1 0 3.331890 1.692137 -0.352871 11 1 0 2.665602 1.537329 1.276589 12 6 0 0.524979 -0.206156 0.429273 13 6 0 -1.000188 0.000462 0.556022 14 6 0 -1.572675 -1.373976 0.230465 15 8 0 -2.685983 -1.788807 0.385255 16 8 0 -0.561971 -2.209125 -0.235596 17 6 0 0.646628 -1.538989 -0.286606 18 8 0 1.611577 -2.025383 -0.813048 19 1 0 -1.275826 0.242661 1.588615 20 1 0 0.960802 -0.342909 1.427143 21 1 0 1.241871 3.124061 -0.152738 22 1 0 -1.192082 3.301380 -0.237541 23 1 0 -1.553349 0.724887 -1.402378 24 1 0 -3.683174 0.526601 -0.106606 25 1 0 -3.143304 1.808165 0.991480 26 1 0 -3.446616 2.179291 -0.714519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9883937 0.6510743 0.4207735 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 941.4379060980 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999974 -0.000789 -0.000201 0.007174 Ang= -0.83 deg. 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. 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) = -689.176293186 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437271 0.000317444 0.000341258 2 6 0.000285114 -0.001214808 0.001347120 3 6 0.000223344 0.001585015 0.000775754 4 6 -0.001815083 0.000568533 -0.001574524 5 6 0.004859348 -0.002282267 -0.004701140 6 1 0.001227468 0.000647374 0.000949975 7 6 0.000128087 0.000879073 0.000440086 8 8 0.001754498 0.002643665 0.001772921 9 1 0.000206308 -0.003317794 0.002321827 10 1 -0.001637643 0.000530680 0.002298514 11 1 -0.000415127 -0.000017708 0.000757812 12 6 0.000723716 -0.003609635 -0.002679706 13 6 -0.000799271 -0.001111462 0.000010216 14 6 0.000255723 0.013141122 -0.003960825 15 8 0.001085731 -0.004390556 0.001005420 16 8 0.000287676 -0.007370033 0.005333173 17 6 -0.002738017 0.008312964 -0.005911828 18 8 -0.001136735 -0.001533898 0.002280641 19 1 -0.000704830 -0.001167414 -0.000904116 20 1 -0.001921148 -0.000086329 0.000381283 21 1 0.000037094 -0.001594687 0.000420201 22 1 0.000067602 -0.000614326 0.000017410 23 1 0.000066790 -0.000296957 -0.000508358 24 1 -0.000239837 0.000057256 -0.000136640 25 1 0.000012676 -0.000097004 0.000048193 26 1 -0.000250754 0.000021754 -0.000124668 ------------------------------------------------------------------- Cartesian Forces: Max 0.013141122 RMS 0.002661029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006583330 RMS 0.001415191 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.84D-04 DEPred=-2.88D-03 R= 2.37D-01 Trust test= 2.37D-01 RLast= 6.38D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00322 0.00587 0.00644 0.00774 Eigenvalues --- 0.01161 0.01217 0.01288 0.01630 0.01743 Eigenvalues --- 0.02668 0.03249 0.03479 0.03840 0.04001 Eigenvalues --- 0.04215 0.04581 0.04828 0.04866 0.05372 Eigenvalues --- 0.05463 0.05616 0.05932 0.06088 0.06214 Eigenvalues --- 0.06333 0.07005 0.09641 0.11762 0.13867 Eigenvalues --- 0.14534 0.15916 0.15984 0.15997 0.16000 Eigenvalues --- 0.16000 0.16016 0.16264 0.17107 0.17526 Eigenvalues --- 0.20746 0.22130 0.22934 0.24303 0.25054 Eigenvalues --- 0.25971 0.27229 0.27660 0.28459 0.29108 Eigenvalues --- 0.29362 0.29775 0.30319 0.30625 0.33205 Eigenvalues --- 0.33346 0.33431 0.33650 0.33815 0.34010 Eigenvalues --- 0.34043 0.34058 0.34393 0.35041 0.35109 Eigenvalues --- 0.40819 0.45073 0.47746 0.53832 0.55049 Eigenvalues --- 1.03565 1.04185 RFO step: Lambda=-2.00970951D-03 EMin= 2.77493051D-03 Quartic linear search produced a step of -0.39678. Iteration 1 RMS(Cart)= 0.04443186 RMS(Int)= 0.00178826 Iteration 2 RMS(Cart)= 0.00219603 RMS(Int)= 0.00014346 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00014341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89843 -0.00010 0.00017 -0.00075 -0.00058 2.89784 R2 2.06413 0.00028 0.00002 0.00046 0.00048 2.06461 R3 2.07326 -0.00009 -0.00005 -0.00005 -0.00010 2.07316 R4 2.07070 -0.00009 -0.00002 0.00001 -0.00000 2.07069 R5 2.86015 -0.00016 0.00031 -0.00010 0.00010 2.86026 R6 2.94424 0.00014 0.00004 -0.00211 -0.00216 2.94208 R7 2.08379 0.00010 -0.00003 0.00063 0.00060 2.08439 R8 2.52310 -0.00118 -0.00032 -0.00105 -0.00137 2.52173 R9 2.05645 0.00015 0.00002 0.00022 0.00024 2.05669 R10 2.86066 -0.00098 0.00012 -0.00218 -0.00195 2.85871 R11 2.05664 0.00024 -0.00001 0.00033 0.00032 2.05697 R12 2.08306 -0.00081 0.00090 -0.00350 -0.00259 2.08046 R13 2.89694 0.00658 0.00423 0.00991 0.01414 2.91109 R14 2.92870 0.00600 0.00067 0.01661 0.01738 2.94608 R15 2.66624 0.00071 -0.00100 0.00472 0.00371 2.66996 R16 2.08522 -0.00019 -0.00022 -0.00069 -0.00091 2.08430 R17 2.07860 -0.00046 -0.00112 0.00145 0.00033 2.07893 R18 1.83935 0.00126 -0.00240 0.00435 0.00196 1.84130 R19 2.91832 0.00093 0.00424 -0.00359 0.00077 2.91910 R20 2.86823 0.00095 0.00587 -0.00233 0.00382 2.87205 R21 2.07387 -0.00021 -0.00016 0.00031 0.00014 2.07402 R22 2.88009 -0.00032 -0.00247 0.00308 0.00044 2.88053 R23 2.07085 -0.00085 -0.00024 -0.00084 -0.00108 2.06977 R24 2.26413 -0.00187 0.00031 -0.00121 -0.00090 2.26323 R25 2.62951 0.00317 -0.00279 0.00577 0.00272 2.63223 R26 2.61329 -0.00343 0.00267 -0.01119 -0.00851 2.60478 R27 2.27148 0.00284 -0.00156 0.00467 0.00311 2.27459 A1 1.94561 -0.00000 0.00039 0.00011 0.00050 1.94611 A2 1.93201 -0.00006 0.00031 -0.00059 -0.00028 1.93173 A3 1.92150 0.00023 -0.00013 0.00130 0.00117 1.92267 A4 1.88594 0.00001 -0.00048 0.00055 0.00007 1.88601 A5 1.89524 -0.00015 -0.00021 -0.00150 -0.00171 1.89353 A6 1.88180 -0.00003 0.00010 0.00008 0.00018 1.88199 A7 1.96314 -0.00008 -0.00034 -0.00354 -0.00392 1.95922 A8 1.95687 -0.00083 0.00125 -0.00325 -0.00199 1.95488 A9 1.88747 -0.00001 -0.00020 -0.00079 -0.00098 1.88649 A10 1.89310 0.00043 -0.00169 0.00132 -0.00037 1.89273 A11 1.88691 0.00008 -0.00002 0.00435 0.00435 1.89125 A12 1.87302 0.00047 0.00105 0.00248 0.00351 1.87653 A13 2.12621 0.00063 -0.00375 0.00815 0.00457 2.13079 A14 2.05174 -0.00029 0.00215 -0.00360 -0.00160 2.05014 A15 2.10505 -0.00034 0.00166 -0.00431 -0.00280 2.10225 A16 2.13255 0.00083 -0.00554 0.01100 0.00580 2.13834 A17 2.10335 -0.00034 0.00244 -0.00505 -0.00291 2.10044 A18 2.04723 -0.00047 0.00310 -0.00576 -0.00295 2.04427 A19 1.89300 -0.00044 -0.00001 -0.01213 -0.01209 1.88091 A20 1.92023 0.00091 -0.00076 0.00792 0.00691 1.92714 A21 1.94314 -0.00135 -0.00523 0.00423 -0.00069 1.94245 A22 1.89199 -0.00149 -0.00087 -0.01259 -0.01345 1.87854 A23 1.87427 0.00082 -0.00552 0.01625 0.01075 1.88502 A24 1.93934 0.00147 0.01204 -0.00432 0.00755 1.94690 A25 1.98324 0.00619 0.01428 -0.00616 0.00806 1.99130 A26 1.88390 0.00112 -0.00726 0.02096 0.01370 1.89761 A27 1.89590 -0.00188 -0.00062 -0.00119 -0.00194 1.89396 A28 1.96871 -0.00538 -0.00212 -0.03208 -0.03419 1.93452 A29 1.86573 -0.00092 -0.00840 0.02258 0.01415 1.87988 A30 1.86141 0.00057 0.00376 -0.00346 0.00035 1.86176 A31 1.91156 -0.00094 0.00182 -0.00986 -0.00804 1.90353 A32 2.05022 0.00008 -0.00638 0.01075 0.00458 2.05480 A33 1.94251 0.00196 0.00159 0.01901 0.02040 1.96291 A34 1.88020 -0.00006 0.00173 -0.00143 0.00041 1.88061 A35 1.80838 -0.00109 0.00086 -0.00651 -0.00575 1.80263 A36 1.91160 0.00008 -0.00033 -0.00476 -0.00531 1.90629 A37 1.86252 -0.00111 0.00327 -0.02038 -0.01709 1.84543 A38 2.00650 -0.00090 -0.00107 -0.00338 -0.00428 2.00222 A39 1.94987 0.00067 0.00801 -0.01149 -0.00341 1.94646 A40 1.88232 -0.00034 -0.00321 0.00057 -0.00266 1.87966 A41 1.80574 0.00047 0.00268 -0.00218 0.00035 1.80608 A42 1.93405 0.00100 -0.00103 0.00938 0.00837 1.94242 A43 1.88190 -0.00087 -0.00552 0.00781 0.00224 1.88414 A44 2.25710 0.00065 -0.00232 0.00541 0.00378 2.26088 A45 1.91768 -0.00047 -0.00109 0.00055 -0.00064 1.91704 A46 2.10645 0.00003 0.00214 -0.00439 -0.00155 2.10489 A47 1.93512 -0.00046 0.00599 -0.00812 -0.00265 1.93246 A48 1.91568 0.00198 -0.00206 0.01222 0.01047 1.92615 A49 2.24752 -0.00039 0.00458 -0.00511 -0.00050 2.24702 A50 2.11959 -0.00154 -0.00299 -0.00678 -0.00974 2.10986 D1 3.13152 0.00012 -0.00425 0.01706 0.01280 -3.13886 D2 -1.01252 0.00000 -0.00579 0.01370 0.00792 -1.00461 D3 1.04905 0.00008 -0.00389 0.01433 0.01044 1.05948 D4 -1.05185 0.00008 -0.00439 0.01743 0.01303 -1.03882 D5 1.08729 -0.00004 -0.00593 0.01408 0.00815 1.09544 D6 -3.13433 0.00004 -0.00403 0.01470 0.01067 -3.12366 D7 1.02706 0.00016 -0.00416 0.01799 0.01383 1.04090 D8 -3.11698 0.00004 -0.00569 0.01464 0.00895 -3.10803 D9 -1.05541 0.00012 -0.00379 0.01527 0.01147 -1.04394 D10 2.87319 0.00009 0.01342 -0.02347 -0.01007 2.86312 D11 -0.24785 -0.00040 0.00921 -0.03688 -0.02768 -0.27552 D12 0.69852 0.00090 0.01328 -0.01781 -0.00455 0.69397 D13 -2.42251 0.00041 0.00907 -0.03122 -0.02216 -2.44467 D14 -1.32720 0.00008 0.01295 -0.02374 -0.01082 -1.33801 D15 1.83496 -0.00041 0.00874 -0.03715 -0.02843 1.80653 D16 -2.97708 0.00003 0.00043 -0.00759 -0.00723 -2.98430 D17 1.25524 -0.00045 -0.00829 0.00600 -0.00226 1.25297 D18 -0.80988 0.00044 -0.00413 0.00276 -0.00137 -0.81126 D19 -0.79870 -0.00033 -0.00037 -0.01341 -0.01388 -0.81257 D20 -2.84957 -0.00081 -0.00909 0.00018 -0.00891 -2.85848 D21 1.36850 0.00007 -0.00493 -0.00306 -0.00802 1.36048 D22 1.23598 0.00023 -0.00071 -0.00631 -0.00710 1.22889 D23 -0.81489 -0.00025 -0.00944 0.00727 -0.00213 -0.81702 D24 -2.88001 0.00063 -0.00528 0.00403 -0.00124 -2.88125 D25 0.01593 0.00033 0.00323 -0.00224 0.00100 0.01693 D26 -3.11397 -0.00068 -0.00659 -0.02142 -0.02799 3.14123 D27 3.13634 0.00084 0.00757 0.01159 0.01915 -3.12770 D28 0.00644 -0.00017 -0.00225 -0.00759 -0.00985 -0.00340 D29 1.45698 0.00023 -0.04097 0.07303 0.03214 1.48912 D30 -2.75944 -0.00131 -0.04247 0.05514 0.01269 -2.74675 D31 -0.60154 0.00028 -0.03127 0.05819 0.02689 -0.57465 D32 -1.69595 0.00120 -0.03145 0.09163 0.06025 -1.63570 D33 0.37081 -0.00034 -0.03294 0.07374 0.04080 0.41162 D34 2.52872 0.00126 -0.02174 0.07679 0.05500 2.58372 D35 2.93316 0.00213 0.03294 0.04540 0.07841 3.01156 D36 -1.15283 0.00041 0.03467 0.01533 0.05009 -1.10274 D37 0.85909 0.00070 0.03498 0.02167 0.05674 0.91583 D38 -1.28264 0.00123 0.03197 0.02780 0.05980 -1.22284 D39 0.91456 -0.00049 0.03370 -0.00227 0.03148 0.94603 D40 2.92647 -0.00020 0.03402 0.00406 0.03813 2.96461 D41 0.77304 0.00218 0.03171 0.03739 0.06897 0.84201 D42 2.97024 0.00046 0.03345 0.00733 0.04065 3.01089 D43 -1.30103 0.00075 0.03376 0.01366 0.04730 -1.25373 D44 0.42217 -0.00072 0.04170 -0.08814 -0.04645 0.37573 D45 2.50204 -0.00054 0.03946 -0.07354 -0.03390 2.46814 D46 -1.74505 -0.00084 0.04537 -0.08847 -0.04302 -1.78807 D47 -1.64762 0.00008 0.04790 -0.08582 -0.03795 -1.68556 D48 0.43225 0.00026 0.04566 -0.07121 -0.02540 0.40685 D49 2.46835 -0.00004 0.05157 -0.08615 -0.03453 2.43382 D50 2.56917 0.00055 0.04558 -0.07801 -0.03252 2.53665 D51 -1.63415 0.00073 0.04334 -0.06340 -0.01997 -1.65412 D52 0.40195 0.00043 0.04925 -0.07834 -0.02910 0.37285 D53 0.47701 0.00266 -0.00218 0.09640 0.09410 0.57111 D54 -1.67449 0.00056 -0.00198 0.09866 0.09664 -1.57786 D55 2.56828 0.00341 -0.00022 0.10652 0.10645 2.67473 D56 0.26231 0.00045 -0.02753 0.06847 0.04094 0.30326 D57 2.39309 0.00110 -0.01625 0.05071 0.03451 2.42760 D58 -1.87733 0.00078 -0.02167 0.06278 0.04106 -1.83627 D59 -1.88736 -0.00128 -0.02626 0.04224 0.01611 -1.87125 D60 0.24341 -0.00063 -0.01498 0.02448 0.00968 0.25309 D61 2.25618 -0.00094 -0.02040 0.03655 0.01623 2.27240 D62 2.41367 0.00050 -0.03028 0.07069 0.04046 2.45413 D63 -1.73874 0.00114 -0.01900 0.05293 0.03403 -1.70471 D64 0.27402 0.00083 -0.02442 0.06500 0.04058 0.31460 D65 -2.49167 0.00117 0.03726 -0.02527 0.01194 -2.47973 D66 0.67985 -0.00073 0.00122 -0.03793 -0.03677 0.64308 D67 -0.27263 0.00171 0.03094 -0.00504 0.02610 -0.24654 D68 2.89889 -0.00019 -0.00509 -0.01770 -0.02262 2.87628 D69 1.74465 0.00085 0.03232 -0.02170 0.01083 1.75547 D70 -1.36701 -0.00105 -0.00371 -0.03437 -0.03788 -1.40490 D71 -1.19187 0.00220 0.07173 -0.02551 0.04630 -1.14557 D72 2.01781 -0.00146 0.00102 -0.05247 -0.05159 1.96622 D73 2.92313 0.00262 0.06663 -0.01356 0.05317 2.97630 D74 -0.15038 -0.00105 -0.00407 -0.04052 -0.04472 -0.19510 D75 0.87350 0.00163 0.06892 -0.02659 0.04247 0.91597 D76 -2.20001 -0.00203 -0.00178 -0.05355 -0.05542 -2.25543 D77 -0.01900 0.00227 0.02411 0.04053 0.06433 0.04533 D78 -3.09936 -0.00106 -0.03979 0.01585 -0.02361 -3.12297 D79 0.18889 -0.00245 -0.03482 -0.02192 -0.05661 0.13228 D80 -2.98006 -0.00070 -0.00220 -0.01034 -0.01219 -2.99225 Item Value Threshold Converged? Maximum Force 0.006583 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.270101 0.001800 NO RMS Displacement 0.044676 0.001200 NO Predicted change in Energy=-1.723443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046652 0.131914 -0.029791 2 6 0 -0.015546 0.006264 1.497260 3 6 0 1.360429 -0.080908 2.121781 4 6 0 1.560682 0.117267 3.426143 5 6 0 0.431230 0.422406 4.385146 6 1 0 -0.003205 -0.536129 4.708456 7 6 0 0.969312 1.137425 5.639059 8 8 0 -0.037575 1.607392 6.511722 9 1 0 -0.799052 1.000575 6.475191 10 1 0 1.659074 0.456974 6.166078 11 1 0 1.565375 2.004552 5.318022 12 6 0 -0.692343 1.251042 3.691305 13 6 0 -0.778252 1.196287 2.149949 14 6 0 -2.276338 1.115765 1.880181 15 8 0 -2.870361 1.205539 0.844112 16 8 0 -2.958117 0.867781 3.069255 17 6 0 -2.083428 0.828043 4.133819 18 8 0 -2.452563 0.475801 5.223988 19 1 0 -0.402947 2.120496 1.697603 20 1 0 -0.583296 2.295520 4.010259 21 1 0 2.562689 0.047292 3.845566 22 1 0 2.196480 -0.311168 1.464128 23 1 0 -0.567620 -0.916554 1.742739 24 1 0 -0.952358 0.196664 -0.467330 25 1 0 0.604891 1.029919 -0.322224 26 1 0 0.558711 -0.736266 -0.459626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533474 0.000000 3 C 2.529935 1.513583 0.000000 4 C 3.773060 2.493473 1.334442 0.000000 5 C 4.441167 2.951724 2.497911 1.512765 0.000000 6 H 4.785369 3.256704 2.959326 2.125322 1.100933 7 C 5.830799 4.404994 3.742800 2.507476 1.540481 8 O 6.706379 5.263927 4.906766 3.780964 2.479172 9 H 6.616992 5.136374 4.978468 3.955410 2.493223 10 H 6.410489 4.980498 4.090824 2.762666 2.163449 11 H 5.866208 4.592461 3.821924 2.672278 2.158640 12 C 3.955391 2.611774 2.907124 2.536115 1.558996 13 C 2.562152 1.556881 2.491180 2.874642 2.656660 14 C 3.164212 2.547312 3.836206 4.255551 3.753202 15 O 3.228830 3.164622 4.602931 5.242648 4.904357 16 O 4.378838 3.445592 4.521898 4.594582 3.663004 17 C 4.728370 3.450058 4.090800 3.779622 2.559534 18 O 5.828081 4.477502 4.946971 4.412134 3.003793 19 H 2.672169 2.158749 2.852298 3.294938 3.286677 20 H 4.626017 3.446476 3.604417 3.111690 2.162951 21 H 4.621256 3.487625 2.105540 1.088500 2.230465 22 H 2.655161 2.234932 1.088351 2.106490 3.490929 23 H 2.149065 1.103013 2.135264 2.903843 3.126153 24 H 1.092544 2.184829 3.482747 4.634739 5.050920 25 H 1.097069 2.177920 2.788895 3.974510 4.749586 26 H 1.095765 2.170374 2.781350 4.102641 4.983030 6 7 8 9 10 6 H 0.000000 7 C 2.147695 0.000000 8 O 2.801362 1.412880 0.000000 9 H 2.473092 1.960856 0.974376 0.000000 10 H 2.423652 1.102966 2.078834 2.536422 0.000000 11 H 3.047470 1.100121 2.037671 2.817361 1.767195 12 C 2.168752 2.562763 2.917269 2.797167 3.504884 13 C 3.185580 3.902734 4.443272 4.329717 4.755674 14 C 3.986856 4.966274 5.167681 4.828018 5.855800 15 O 5.117337 6.143227 6.348855 6.003447 7.028474 16 O 3.659159 4.701202 4.574622 4.034798 5.574722 17 C 2.553135 3.417702 3.232232 2.676082 4.274821 18 O 2.699839 3.509881 2.961575 2.138924 4.218229 19 H 4.035181 4.287727 4.855153 4.923055 5.194854 20 H 2.973587 2.530763 2.651160 2.792727 3.613313 21 H 2.769255 2.635120 4.037780 4.373211 2.523714 22 H 3.926180 4.586329 5.843807 5.983697 4.794495 23 H 3.042822 4.665008 5.421665 5.111267 5.139131 24 H 5.312874 6.470381 7.178728 6.990591 7.133683 25 H 5.303775 5.973379 6.888327 6.940949 6.598305 26 H 5.202391 6.393221 7.378888 7.276800 6.821625 11 12 13 14 15 11 H 0.000000 12 C 2.882928 0.000000 13 C 4.022756 1.544719 0.000000 14 C 5.231391 2.409878 1.524310 0.000000 15 O 6.350594 3.585016 2.466215 1.197648 0.000000 16 O 5.177951 2.380665 2.388483 1.392917 2.252342 17 C 4.012515 1.519824 2.403087 2.280106 3.403518 18 O 4.299971 2.459368 3.573812 3.409055 4.459864 19 H 4.122520 2.194208 1.095277 2.133638 2.766536 20 H 2.532132 1.097523 2.169579 2.965712 4.055023 21 H 2.644547 3.473910 3.918826 5.331094 6.314135 22 H 4.540193 3.968138 3.404674 4.713315 5.325195 23 H 5.085782 2.917351 2.162009 2.658745 3.257825 24 H 6.563363 4.298088 2.807082 2.847538 2.533070 25 H 5.803862 4.223758 2.837675 3.627593 3.669953 26 H 6.473536 4.769147 3.511711 4.116093 4.150768 16 17 18 19 20 16 O 0.000000 17 C 1.378388 0.000000 18 O 2.247689 1.203663 0.000000 19 H 3.159053 3.229489 4.397879 0.000000 20 H 2.926380 2.102178 2.877269 2.326271 0.000000 21 H 5.635172 4.720071 5.218853 4.207959 3.870255 22 H 5.525959 5.171331 6.030711 3.567145 4.583095 23 H 3.264655 3.325441 4.196517 3.041846 3.931833 24 H 4.120789 4.780013 5.892336 2.947866 4.958851 25 H 4.921732 5.208083 6.357322 2.506950 4.667327 26 H 5.233933 5.525188 6.545254 3.706685 5.520487 21 22 23 24 25 21 H 0.000000 22 H 2.435950 0.000000 23 H 3.892264 2.843302 0.000000 24 H 5.565873 3.728753 2.504333 0.000000 25 H 4.708398 2.742759 3.070442 1.772115 0.000000 26 H 4.812959 2.561996 2.480229 1.775880 1.772124 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026139 1.465422 -0.035641 2 6 0 -1.571234 1.118114 -0.373531 3 6 0 -0.662980 2.327070 -0.306949 4 6 0 0.665566 2.213491 -0.254023 5 6 0 1.368851 0.874357 -0.277848 6 1 0 1.494570 0.579591 -1.331110 7 6 0 2.773128 0.993717 0.344117 8 8 0 3.435794 -0.242544 0.513714 9 1 0 3.171605 -0.846334 -0.203956 10 1 0 3.376340 1.680877 -0.272714 11 1 0 2.677576 1.460948 1.335495 12 6 0 0.519737 -0.223779 0.431780 13 6 0 -0.999367 0.019799 0.570159 14 6 0 -1.606903 -1.345928 0.271471 15 8 0 -2.737324 -1.721322 0.396317 16 8 0 -0.631123 -2.194312 -0.246519 17 6 0 0.595012 -1.565395 -0.278337 18 8 0 1.535766 -2.073274 -0.831369 19 1 0 -1.266775 0.290978 1.597090 20 1 0 0.951319 -0.389272 1.427223 21 1 0 1.292074 3.102379 -0.207139 22 1 0 -1.133339 3.308513 -0.300594 23 1 0 -1.544218 0.719444 -1.401621 24 1 0 -3.670024 0.584139 -0.084685 25 1 0 -3.099612 1.884474 0.975575 26 1 0 -3.408440 2.214668 -0.737906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9888806 0.6421735 0.4180651 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 938.9253192363 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999953 0.001489 -0.001017 0.009539 Ang= 1.11 deg. 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. 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) = -689.177562768 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164677 0.000159947 -0.000356253 2 6 0.000120456 -0.000852005 0.000175221 3 6 -0.000330550 0.000421783 0.000417018 4 6 -0.000948105 0.000554717 -0.000190037 5 6 0.001954585 0.000428321 -0.002653161 6 1 -0.000994631 0.000330397 0.000611600 7 6 0.000189460 -0.001782239 0.000712237 8 8 -0.001253953 0.002422590 -0.002033483 9 1 0.000771386 -0.000034331 -0.000165304 10 1 0.000095889 -0.000934441 -0.001174352 11 1 -0.002061701 0.000681644 0.002071530 12 6 0.000425188 -0.001336670 -0.000324571 13 6 -0.000934794 0.001709757 0.000616204 14 6 0.000168319 0.001126662 -0.003884482 15 8 0.000847432 0.000196656 0.000654727 16 8 0.000859647 -0.000439344 0.001373183 17 6 -0.000756237 -0.002132208 0.003048090 18 8 0.001657099 0.001034547 0.000872635 19 1 -0.000012128 -0.000650243 -0.000335088 20 1 -0.000302856 0.000117390 0.000453464 21 1 0.000094673 -0.000643230 0.000303485 22 1 -0.000055083 -0.000363010 -0.000036854 23 1 0.000375103 -0.000008652 -0.000178372 24 1 -0.000052324 0.000026012 0.000037754 25 1 0.000043188 -0.000061550 0.000021830 26 1 -0.000064740 0.000027501 -0.000037023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884482 RMS 0.001072209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003424571 RMS 0.000905209 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.27D-03 DEPred=-1.72D-03 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.4270D+00 1.0509D+00 Trust test= 7.37D-01 RLast= 3.50D-01 DXMaxT set to 1.05D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00322 0.00588 0.00633 0.00772 Eigenvalues --- 0.01166 0.01211 0.01290 0.01591 0.01734 Eigenvalues --- 0.02655 0.02901 0.03432 0.03822 0.03986 Eigenvalues --- 0.04169 0.04577 0.04802 0.05137 0.05345 Eigenvalues --- 0.05460 0.05609 0.05940 0.06056 0.06184 Eigenvalues --- 0.06367 0.06984 0.09593 0.11706 0.14245 Eigenvalues --- 0.14823 0.15911 0.15981 0.15994 0.16000 Eigenvalues --- 0.16000 0.16007 0.16460 0.17113 0.17809 Eigenvalues --- 0.20775 0.22287 0.23924 0.24510 0.25234 Eigenvalues --- 0.26100 0.26993 0.28351 0.28737 0.29111 Eigenvalues --- 0.29388 0.29902 0.30458 0.32653 0.33213 Eigenvalues --- 0.33401 0.33647 0.33792 0.34009 0.34010 Eigenvalues --- 0.34043 0.34127 0.34428 0.35040 0.35114 Eigenvalues --- 0.40898 0.45165 0.47654 0.53916 0.55033 Eigenvalues --- 1.03466 1.04162 RFO step: Lambda=-6.41342106D-04 EMin= 3.04952595D-03 Quartic linear search produced a step of -0.15162. Iteration 1 RMS(Cart)= 0.02125953 RMS(Int)= 0.00024667 Iteration 2 RMS(Cart)= 0.00029076 RMS(Int)= 0.00003414 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89784 0.00035 0.00009 0.00066 0.00075 2.89859 R2 2.06461 0.00003 -0.00007 0.00041 0.00033 2.06494 R3 2.07316 -0.00003 0.00002 -0.00011 -0.00009 2.07307 R4 2.07069 -0.00004 0.00000 -0.00018 -0.00018 2.07051 R5 2.86026 -0.00024 -0.00002 0.00078 0.00078 2.86104 R6 2.94208 0.00096 0.00033 0.00309 0.00340 2.94548 R7 2.08439 -0.00022 -0.00009 -0.00058 -0.00067 2.08373 R8 2.52173 -0.00013 0.00021 -0.00028 -0.00007 2.52166 R9 2.05669 0.00006 -0.00004 0.00024 0.00020 2.05689 R10 2.85871 -0.00078 0.00030 -0.00511 -0.00481 2.85390 R11 2.05697 0.00025 -0.00005 0.00078 0.00073 2.05770 R12 2.08046 0.00028 0.00039 -0.00009 0.00031 2.08077 R13 2.91109 -0.00111 -0.00214 0.00389 0.00174 2.91283 R14 2.94608 -0.00342 -0.00263 -0.00251 -0.00513 2.94094 R15 2.66996 -0.00022 -0.00056 -0.00057 -0.00113 2.66883 R16 2.08430 0.00007 0.00014 0.00043 0.00057 2.08487 R17 2.07893 -0.00118 -0.00005 -0.00283 -0.00288 2.07605 R18 1.84130 -0.00057 -0.00030 0.00058 0.00029 1.84159 R19 2.91910 -0.00027 -0.00012 -0.00289 -0.00301 2.91608 R20 2.87205 -0.00121 -0.00058 -0.00226 -0.00282 2.86923 R21 2.07402 0.00021 -0.00002 0.00042 0.00040 2.07442 R22 2.88053 -0.00073 -0.00007 -0.00178 -0.00186 2.87867 R23 2.06977 -0.00041 0.00016 -0.00156 -0.00139 2.06838 R24 2.26323 -0.00097 0.00014 -0.00161 -0.00147 2.26176 R25 2.63223 0.00313 -0.00041 0.00871 0.00829 2.64052 R26 2.60478 0.00074 0.00129 -0.00175 -0.00044 2.60433 R27 2.27459 -0.00002 -0.00047 0.00120 0.00073 2.27533 A1 1.94611 -0.00009 -0.00008 -0.00128 -0.00136 1.94476 A2 1.93173 -0.00002 0.00004 -0.00022 -0.00018 1.93156 A3 1.92267 0.00009 -0.00018 0.00126 0.00108 1.92376 A4 1.88601 0.00005 -0.00001 0.00057 0.00055 1.88657 A5 1.89353 -0.00001 0.00026 -0.00033 -0.00007 1.89346 A6 1.88199 -0.00003 -0.00003 0.00003 -0.00000 1.88198 A7 1.95922 0.00030 0.00059 -0.00049 0.00011 1.95933 A8 1.95488 -0.00001 0.00030 -0.00338 -0.00308 1.95180 A9 1.88649 0.00004 0.00015 -0.00051 -0.00036 1.88613 A10 1.89273 -0.00005 0.00006 0.00357 0.00363 1.89636 A11 1.89125 -0.00032 -0.00066 -0.00108 -0.00174 1.88951 A12 1.87653 0.00001 -0.00053 0.00199 0.00147 1.87800 A13 2.13079 -0.00024 -0.00069 0.00367 0.00296 2.13375 A14 2.05014 0.00004 0.00024 -0.00270 -0.00248 2.04766 A15 2.10225 0.00020 0.00042 -0.00093 -0.00054 2.10172 A16 2.13834 -0.00025 -0.00088 -0.00139 -0.00230 2.13605 A17 2.10044 0.00024 0.00044 0.00130 0.00172 2.10217 A18 2.04427 0.00000 0.00045 -0.00022 0.00021 2.04449 A19 1.88091 -0.00002 0.00183 0.00073 0.00259 1.88350 A20 1.92714 0.00211 -0.00105 0.01792 0.01691 1.94405 A21 1.94245 0.00086 0.00010 0.00561 0.00577 1.94822 A22 1.87854 -0.00011 0.00204 -0.00964 -0.00772 1.87083 A23 1.88502 -0.00010 -0.00163 -0.00761 -0.00932 1.87570 A24 1.94690 -0.00274 -0.00115 -0.00793 -0.00923 1.93767 A25 1.99130 -0.00234 -0.00122 -0.00146 -0.00270 1.98860 A26 1.89761 -0.00091 -0.00208 0.00180 -0.00030 1.89731 A27 1.89396 0.00257 0.00029 0.00770 0.00795 1.90191 A28 1.93452 0.00261 0.00518 0.00547 0.01067 1.94518 A29 1.87988 -0.00194 -0.00215 -0.01887 -0.02099 1.85888 A30 1.86176 0.00018 -0.00005 0.00580 0.00575 1.86751 A31 1.90353 -0.00093 0.00122 -0.00428 -0.00306 1.90047 A32 2.05480 0.00036 -0.00069 0.00437 0.00371 2.05851 A33 1.96291 -0.00215 -0.00309 -0.00663 -0.00974 1.95316 A34 1.88061 0.00027 -0.00006 0.00054 0.00041 1.88103 A35 1.80263 0.00180 0.00087 0.00435 0.00526 1.80789 A36 1.90629 -0.00010 0.00080 0.00242 0.00323 1.90952 A37 1.84543 -0.00021 0.00259 -0.00605 -0.00347 1.84197 A38 2.00222 -0.00049 0.00065 -0.00276 -0.00210 2.00012 A39 1.94646 -0.00008 0.00052 -0.00074 -0.00020 1.94626 A40 1.87966 0.00027 0.00040 -0.00270 -0.00232 1.87734 A41 1.80608 0.00010 -0.00005 -0.00040 -0.00049 1.80560 A42 1.94242 0.00019 -0.00127 0.00713 0.00589 1.94831 A43 1.88414 0.00003 -0.00034 -0.00021 -0.00054 1.88360 A44 2.26088 0.00018 -0.00057 0.00172 0.00131 2.26218 A45 1.91704 -0.00137 0.00010 -0.00402 -0.00384 1.91320 A46 2.10489 0.00118 0.00024 0.00137 0.00176 2.10666 A47 1.93246 0.00105 0.00040 0.00194 0.00231 1.93477 A48 1.92615 -0.00170 -0.00159 -0.00127 -0.00287 1.92328 A49 2.24702 -0.00140 0.00008 -0.00263 -0.00254 2.24448 A50 2.10986 0.00310 0.00148 0.00408 0.00557 2.11542 D1 -3.13886 -0.00008 -0.00194 0.00922 0.00728 -3.13159 D2 -1.00461 0.00007 -0.00120 0.01103 0.00983 -0.99478 D3 1.05948 0.00011 -0.00158 0.01117 0.00959 1.06908 D4 -1.03882 -0.00009 -0.00198 0.00893 0.00696 -1.03186 D5 1.09544 0.00006 -0.00124 0.01075 0.00951 1.10495 D6 -3.12366 0.00010 -0.00162 0.01089 0.00927 -3.11438 D7 1.04090 -0.00008 -0.00210 0.00963 0.00753 1.04843 D8 -3.10803 0.00007 -0.00136 0.01145 0.01008 -3.09795 D9 -1.04394 0.00011 -0.00174 0.01159 0.00985 -1.03409 D10 2.86312 -0.00016 0.00153 -0.00948 -0.00795 2.85517 D11 -0.27552 -0.00021 0.00420 -0.02671 -0.02251 -0.29803 D12 0.69397 -0.00032 0.00069 -0.00741 -0.00671 0.68726 D13 -2.44467 -0.00037 0.00336 -0.02464 -0.02127 -2.46595 D14 -1.33801 -0.00014 0.00164 -0.01111 -0.00946 -1.34747 D15 1.80653 -0.00018 0.00431 -0.02833 -0.02402 1.78251 D16 -2.98430 0.00000 0.00110 0.00878 0.00987 -2.97444 D17 1.25297 0.00027 0.00034 0.01171 0.01206 1.26504 D18 -0.81126 0.00011 0.00021 0.01406 0.01427 -0.79699 D19 -0.81257 0.00034 0.00210 0.00843 0.01051 -0.80206 D20 -2.85848 0.00061 0.00135 0.01136 0.01271 -2.84577 D21 1.36048 0.00045 0.00122 0.01371 0.01492 1.37539 D22 1.22889 -0.00005 0.00108 0.01010 0.01117 1.24005 D23 -0.81702 0.00021 0.00032 0.01303 0.01336 -0.80366 D24 -2.88125 0.00006 0.00019 0.01538 0.01557 -2.86568 D25 0.01693 -0.00015 -0.00015 -0.00371 -0.00387 0.01307 D26 3.14123 -0.00005 0.00424 -0.02509 -0.02089 3.12034 D27 -3.12770 -0.00010 -0.00290 0.01402 0.01114 -3.11656 D28 -0.00340 0.00000 0.00149 -0.00737 -0.00589 -0.00929 D29 1.48912 0.00028 -0.00487 0.00945 0.00452 1.49364 D30 -2.74675 0.00130 -0.00192 0.00820 0.00621 -2.74053 D31 -0.57465 -0.00008 -0.00408 0.01504 0.01097 -0.56368 D32 -1.63570 0.00017 -0.00913 0.03017 0.02100 -1.61470 D33 0.41162 0.00119 -0.00619 0.02892 0.02269 0.43430 D34 2.58372 -0.00019 -0.00834 0.03576 0.02744 2.61116 D35 3.01156 -0.00143 -0.01189 -0.02515 -0.03704 2.97452 D36 -1.10274 -0.00039 -0.00759 -0.01765 -0.02524 -1.12799 D37 0.91583 0.00073 -0.00860 -0.00569 -0.01427 0.90156 D38 -1.22284 -0.00036 -0.00907 -0.02003 -0.02915 -1.25199 D39 0.94603 0.00069 -0.00477 -0.01253 -0.01735 0.92868 D40 2.96461 0.00180 -0.00578 -0.00057 -0.00637 2.95823 D41 0.84201 -0.00212 -0.01046 -0.03982 -0.05025 0.79176 D42 3.01089 -0.00108 -0.00616 -0.03232 -0.03845 2.97243 D43 -1.25373 0.00004 -0.00717 -0.02036 -0.02748 -1.28120 D44 0.37573 0.00009 0.00704 -0.01388 -0.00684 0.36889 D45 2.46814 0.00102 0.00514 -0.01009 -0.00498 2.46316 D46 -1.78807 -0.00027 0.00652 -0.02084 -0.01433 -1.80240 D47 -1.68556 -0.00033 0.00575 -0.01332 -0.00755 -1.69312 D48 0.40685 0.00060 0.00385 -0.00954 -0.00569 0.40116 D49 2.43382 -0.00069 0.00524 -0.02028 -0.01504 2.41878 D50 2.53665 0.00146 0.00493 0.00776 0.01265 2.54930 D51 -1.65412 0.00239 0.00303 0.01155 0.01451 -1.63961 D52 0.37285 0.00110 0.00441 0.00080 0.00516 0.37801 D53 0.57111 -0.00032 -0.01427 0.04276 0.02846 0.59957 D54 -1.57786 0.00059 -0.01465 0.03719 0.02250 -1.55535 D55 2.67473 0.00008 -0.01614 0.03823 0.02216 2.69689 D56 0.30326 -0.00016 -0.00621 0.00402 -0.00220 0.30105 D57 2.42760 -0.00046 -0.00523 0.00127 -0.00397 2.42363 D58 -1.83627 -0.00029 -0.00623 0.00404 -0.00219 -1.83846 D59 -1.87125 0.00098 -0.00244 0.00633 0.00387 -1.86738 D60 0.25309 0.00067 -0.00147 0.00358 0.00210 0.25519 D61 2.27240 0.00084 -0.00246 0.00635 0.00388 2.27629 D62 2.45413 0.00040 -0.00613 0.01016 0.00400 2.45813 D63 -1.70471 0.00009 -0.00516 0.00740 0.00223 -1.70248 D64 0.31460 0.00026 -0.00615 0.01017 0.00402 0.31862 D65 -2.47973 -0.00063 -0.00181 0.01149 0.00968 -2.47005 D66 0.64308 -0.00011 0.00558 0.02325 0.02883 0.67191 D67 -0.24654 -0.00025 -0.00396 0.01590 0.01195 -0.23459 D68 2.87628 0.00027 0.00343 0.02767 0.03110 2.90737 D69 1.75547 0.00031 -0.00164 0.01806 0.01637 1.77184 D70 -1.40490 0.00083 0.00574 0.02982 0.03552 -1.36938 D71 -1.14557 -0.00045 -0.00702 0.01248 0.00547 -1.14009 D72 1.96622 -0.00076 0.00782 -0.02462 -0.01676 1.94946 D73 2.97630 0.00012 -0.00806 0.01648 0.00843 2.98473 D74 -0.19510 -0.00019 0.00678 -0.02062 -0.01380 -0.20891 D75 0.91597 -0.00015 -0.00644 0.00863 0.00219 0.91817 D76 -2.25543 -0.00046 0.00840 -0.02847 -0.02004 -2.27547 D77 0.04533 0.00015 -0.00975 0.03247 0.02276 0.06810 D78 -3.12297 -0.00015 0.00358 -0.00075 0.00285 -3.12012 D79 0.13228 -0.00005 0.00858 -0.03092 -0.02234 0.10994 D80 -2.99225 -0.00047 0.00185 -0.04154 -0.03975 -3.03200 Item Value Threshold Converged? Maximum Force 0.003425 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.083672 0.001800 NO RMS Displacement 0.021258 0.001200 NO Predicted change in Energy=-3.753454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049220 0.148103 -0.033742 2 6 0 -0.014020 0.008826 1.492482 3 6 0 1.361762 -0.086780 2.117192 4 6 0 1.566744 0.107369 3.421388 5 6 0 0.441988 0.421118 4.379116 6 1 0 -0.000159 -0.532696 4.706463 7 6 0 0.961470 1.139055 5.640318 8 8 0 -0.060356 1.647523 6.472108 9 1 0 -0.825350 1.044852 6.436407 10 1 0 1.625096 0.451006 6.191121 11 1 0 1.572698 1.999441 5.335277 12 6 0 -0.683924 1.246197 3.690946 13 6 0 -0.779427 1.195925 2.151600 14 6 0 -2.277882 1.107270 1.892190 15 8 0 -2.879988 1.188798 0.861016 16 8 0 -2.945676 0.832723 3.088489 17 6 0 -2.064977 0.811643 4.148316 18 8 0 -2.422426 0.482580 5.249989 19 1 0 -0.412509 2.120143 1.694207 20 1 0 -0.581275 2.289617 4.016155 21 1 0 2.566124 0.011937 3.843057 22 1 0 2.193006 -0.334174 1.459493 23 1 0 -0.565873 -0.916066 1.728898 24 1 0 -0.949944 0.226078 -0.469205 25 1 0 0.615457 1.043751 -0.317718 26 1 0 0.552747 -0.720344 -0.472776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533870 0.000000 3 C 2.530703 1.513995 0.000000 4 C 3.773919 2.495838 1.334406 0.000000 5 C 4.438707 2.951370 2.494041 1.510218 0.000000 6 H 4.789099 3.259312 2.959391 2.125156 1.101096 7 C 5.831735 4.408349 3.751708 2.520789 1.541404 8 O 6.677301 5.242533 4.898521 3.785025 2.477303 9 H 6.590285 5.116053 4.971887 3.961228 2.495523 10 H 6.428379 4.995942 4.117700 2.791579 2.164256 11 H 5.880034 4.609479 3.840948 2.691271 2.164221 12 C 3.951786 2.610193 2.904886 2.536749 1.556281 13 C 2.561310 1.558682 2.496239 2.881291 2.655938 14 C 3.169325 2.547826 3.837107 4.256689 3.748772 15 O 3.234794 3.163045 4.604076 5.243894 4.899171 16 O 4.380232 3.438117 4.510313 4.582455 3.648479 17 C 4.732834 3.450274 4.083523 3.770122 2.547675 18 O 5.842835 4.488176 4.945570 4.404321 2.994505 19 H 2.662319 2.158042 2.863121 3.309359 3.290226 20 H 4.624422 3.448582 3.609531 3.119285 2.161040 21 H 4.624167 3.490324 2.106856 1.088886 2.228619 22 H 2.656720 2.233764 1.088457 2.106229 3.487224 23 H 2.148883 1.102660 2.134072 2.908608 3.134884 24 H 1.092720 2.184346 3.483004 4.635140 5.047943 25 H 1.097020 2.178104 2.786371 3.970224 4.741098 26 H 1.095669 2.171440 2.786367 4.108261 4.985585 6 7 8 9 10 6 H 0.000000 7 C 2.142794 0.000000 8 O 2.806150 1.412282 0.000000 9 H 2.482399 1.958407 0.974527 0.000000 10 H 2.411085 1.103266 2.085990 2.533280 0.000000 11 H 3.046474 1.098596 2.020667 2.806129 1.769990 12 C 2.159461 2.553204 2.878326 2.756464 3.494965 13 C 3.181621 3.899372 4.403157 4.287715 4.759661 14 C 3.974625 4.954076 5.117122 4.771127 5.843349 15 O 5.103373 6.131965 6.296436 5.943672 7.017845 16 O 3.627434 4.676693 4.520824 3.968543 5.537508 17 C 2.526311 3.390081 3.180757 2.612742 4.233173 18 O 2.682085 3.469015 2.903453 2.067459 4.155618 19 H 4.035006 4.292102 4.814117 4.880077 5.211535 20 H 2.963051 2.518285 2.591398 2.732513 3.602644 21 H 2.761866 2.659973 4.060227 4.392547 2.567434 22 H 3.923290 4.600694 5.842180 5.981794 4.829838 23 H 3.054979 4.674987 5.415309 5.106189 5.155644 24 H 5.316518 6.466320 7.140987 6.955098 7.144324 25 H 5.301563 5.968836 6.850037 6.906094 6.613298 26 H 5.212047 6.402681 7.363022 7.263048 6.850512 11 12 13 14 15 11 H 0.000000 12 C 2.891979 0.000000 13 C 4.039051 1.543125 0.000000 14 C 5.241926 2.407390 1.523325 0.000000 15 O 6.364163 3.582526 2.465363 1.196870 0.000000 16 O 5.179285 2.376855 2.387951 1.397303 2.256710 17 C 4.006547 1.518332 2.405656 2.285350 3.407760 18 O 4.274244 2.456851 3.578871 3.418471 4.468914 19 H 4.148857 2.196455 1.094539 2.131836 2.765874 20 H 2.542417 1.097735 2.170712 2.964397 4.055957 21 H 2.676524 3.479849 3.931357 5.335732 6.319629 22 H 4.566425 3.969091 3.414026 4.717397 5.330374 23 H 5.106823 2.922149 2.164438 2.655472 3.246352 24 H 6.572712 4.291651 2.799696 2.848878 2.534045 25 H 5.812573 4.218858 2.840140 3.641310 3.691691 26 H 6.493920 4.767937 3.511997 4.116516 4.148192 16 17 18 19 20 16 O 0.000000 17 C 1.378154 0.000000 18 O 2.251328 1.204050 0.000000 19 H 3.165187 3.235038 4.400564 0.000000 20 H 2.928054 2.098391 2.859644 2.334234 0.000000 21 H 5.623433 4.709544 5.204478 4.234896 3.888947 22 H 5.515553 5.164599 6.028031 3.587126 4.595372 23 H 3.251186 3.329545 4.219133 3.040278 3.938044 24 H 4.124093 4.786196 5.911275 2.925178 4.951017 25 H 4.932387 5.213833 6.367339 2.502634 4.665492 26 H 5.228153 5.527562 6.561152 3.700797 5.522352 21 22 23 24 25 21 H 0.000000 22 H 2.437292 0.000000 23 H 3.891050 2.832418 0.000000 24 H 5.568141 3.729865 2.506723 0.000000 25 H 4.709756 2.746965 3.070027 1.772574 0.000000 26 H 4.818333 2.563832 2.477294 1.775897 1.772006 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.045144 1.431401 -0.011237 2 6 0 -1.590030 1.100516 -0.366083 3 6 0 -0.694946 2.320403 -0.312403 4 6 0 0.635325 2.226140 -0.266204 5 6 0 1.353102 0.897475 -0.280451 6 1 0 1.481609 0.593143 -1.330822 7 6 0 2.761165 1.012662 0.336003 8 8 0 3.398032 -0.230189 0.546390 9 1 0 3.138570 -0.842261 -0.166176 10 1 0 3.372114 1.676743 -0.298767 11 1 0 2.681722 1.493320 1.320671 12 6 0 0.522174 -0.210923 0.428790 13 6 0 -0.998672 0.006541 0.573599 14 6 0 -1.583585 -1.366750 0.269507 15 8 0 -2.707472 -1.760835 0.388133 16 8 0 -0.593051 -2.188599 -0.274425 17 6 0 0.624891 -1.543887 -0.290925 18 8 0 1.585299 -2.038343 -0.822777 19 1 0 -1.272687 0.269567 1.600122 20 1 0 0.962881 -0.377388 1.420299 21 1 0 1.251761 3.123555 -0.248191 22 1 0 -1.178273 3.295596 -0.323859 23 1 0 -1.570741 0.702790 -1.394335 24 1 0 -3.676648 0.540256 -0.044373 25 1 0 -3.110393 1.857873 0.997384 26 1 0 -3.448050 2.169068 -0.714093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9906665 0.6453396 0.4200746 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.0767795829 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001147 0.000481 -0.006054 Ang= -0.71 deg. 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. 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) = -689.177975324 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082908 0.000119759 -0.000188374 2 6 -0.000036775 -0.000033227 -0.000141183 3 6 -0.000348764 -0.000083366 0.000069670 4 6 -0.000505402 0.000116922 0.000426795 5 6 0.000185829 0.000343190 -0.000830544 6 1 -0.000121286 -0.000236931 0.000331863 7 6 0.001327291 0.000230528 0.000177552 8 8 -0.001120749 0.000751022 -0.000963752 9 1 0.000260802 -0.000273427 0.000692238 10 1 -0.000252026 -0.000465818 -0.000620371 11 1 -0.000146224 -0.000020553 0.000517527 12 6 0.000672097 -0.000471139 -0.000591037 13 6 -0.000507268 0.001204813 0.000650115 14 6 0.000816872 -0.002454938 -0.002026809 15 8 0.000013031 0.001150903 0.000745352 16 8 0.000195620 0.000007705 0.000957082 17 6 -0.001387709 0.000854614 0.000728452 18 8 0.000521877 -0.000363654 -0.000092470 19 1 0.000407713 -0.000073977 0.000047201 20 1 -0.000224578 0.000009734 0.000238515 21 1 0.000004222 -0.000030623 -0.000027032 22 1 -0.000048714 -0.000121781 -0.000028842 23 1 0.000194107 -0.000076534 -0.000048620 24 1 0.000019445 -0.000041728 0.000002916 25 1 0.000025602 -0.000026579 0.000018155 26 1 -0.000027921 -0.000014913 -0.000044400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454938 RMS 0.000605572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085543 RMS 0.000252095 Search for a local minimum. Step number 7 out of a maximum of 156 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 5 6 7 DE= -4.13D-04 DEPred=-3.75D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.7673D+00 4.8718D-01 Trust test= 1.10D+00 RLast= 1.62D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 1 0 0 Eigenvalues --- 0.00303 0.00320 0.00483 0.00598 0.00894 Eigenvalues --- 0.01115 0.01206 0.01334 0.01493 0.01732 Eigenvalues --- 0.02662 0.03347 0.03424 0.03783 0.04045 Eigenvalues --- 0.04202 0.04573 0.04858 0.05131 0.05400 Eigenvalues --- 0.05470 0.05605 0.05908 0.06022 0.06154 Eigenvalues --- 0.06346 0.07048 0.09861 0.11884 0.14103 Eigenvalues --- 0.14727 0.15940 0.15957 0.15991 0.16000 Eigenvalues --- 0.16001 0.16059 0.16547 0.17153 0.17822 Eigenvalues --- 0.20770 0.22292 0.23710 0.24347 0.25256 Eigenvalues --- 0.26118 0.26686 0.28158 0.28601 0.29096 Eigenvalues --- 0.29390 0.29683 0.30625 0.32067 0.33212 Eigenvalues --- 0.33371 0.33467 0.33671 0.33823 0.34010 Eigenvalues --- 0.34043 0.34053 0.34397 0.35040 0.35110 Eigenvalues --- 0.41066 0.44367 0.47683 0.53876 0.55061 Eigenvalues --- 1.03447 1.04076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-3.23113785D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.58556 -0.58556 Iteration 1 RMS(Cart)= 0.02435227 RMS(Int)= 0.00044082 Iteration 2 RMS(Cart)= 0.00043887 RMS(Int)= 0.00007608 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00007608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89859 0.00022 0.00044 0.00064 0.00108 2.89967 R2 2.06494 -0.00002 0.00019 0.00012 0.00032 2.06526 R3 2.07307 -0.00001 -0.00005 -0.00006 -0.00011 2.07296 R4 2.07051 0.00002 -0.00011 0.00014 0.00003 2.07054 R5 2.86104 -0.00034 0.00046 -0.00107 -0.00056 2.86048 R6 2.94548 0.00020 0.00199 0.00018 0.00216 2.94764 R7 2.08373 -0.00004 -0.00039 0.00010 -0.00029 2.08344 R8 2.52166 0.00007 -0.00004 0.00017 0.00018 2.52184 R9 2.05689 0.00001 0.00012 0.00003 0.00015 2.05703 R10 2.85390 -0.00057 -0.00282 -0.00188 -0.00470 2.84919 R11 2.05770 -0.00000 0.00043 -0.00010 0.00033 2.05803 R12 2.08077 0.00035 0.00018 0.00062 0.00080 2.08157 R13 2.91283 -0.00003 0.00102 -0.00064 0.00038 2.91321 R14 2.94094 -0.00058 -0.00300 -0.00069 -0.00374 2.93721 R15 2.66883 0.00064 -0.00066 0.00381 0.00315 2.67197 R16 2.08487 -0.00017 0.00033 -0.00089 -0.00056 2.08431 R17 2.07605 -0.00024 -0.00169 0.00009 -0.00159 2.07445 R18 1.84159 -0.00006 0.00017 0.00033 0.00050 1.84208 R19 2.91608 -0.00021 -0.00176 -0.00170 -0.00354 2.91254 R20 2.86923 0.00031 -0.00165 -0.00005 -0.00166 2.86757 R21 2.07442 0.00006 0.00024 0.00020 0.00044 2.07486 R22 2.87867 -0.00030 -0.00109 -0.00021 -0.00133 2.87733 R23 2.06838 0.00005 -0.00082 0.00021 -0.00061 2.06777 R24 2.26176 -0.00057 -0.00086 -0.00052 -0.00138 2.26038 R25 2.64052 0.00109 0.00485 0.00211 0.00696 2.64748 R26 2.60433 -0.00030 -0.00026 -0.00263 -0.00285 2.60148 R27 2.27533 -0.00014 0.00043 0.00056 0.00099 2.27632 A1 1.94476 -0.00000 -0.00079 0.00035 -0.00044 1.94432 A2 1.93156 -0.00002 -0.00010 -0.00018 -0.00028 1.93128 A3 1.92376 0.00005 0.00064 0.00053 0.00117 1.92493 A4 1.88657 0.00003 0.00032 0.00022 0.00055 1.88711 A5 1.89346 -0.00004 -0.00004 -0.00094 -0.00098 1.89248 A6 1.88198 -0.00001 -0.00000 -0.00003 -0.00003 1.88196 A7 1.95933 0.00007 0.00007 -0.00068 -0.00057 1.95877 A8 1.95180 0.00019 -0.00181 -0.00013 -0.00190 1.94990 A9 1.88613 -0.00002 -0.00021 -0.00024 -0.00047 1.88566 A10 1.89636 -0.00019 0.00213 0.00208 0.00414 1.90050 A11 1.88951 -0.00006 -0.00102 -0.00202 -0.00304 1.88647 A12 1.87800 0.00002 0.00086 0.00096 0.00183 1.87982 A13 2.13375 0.00005 0.00173 0.00334 0.00498 2.13873 A14 2.04766 -0.00008 -0.00145 -0.00175 -0.00319 2.04447 A15 2.10172 0.00004 -0.00031 -0.00157 -0.00187 2.09985 A16 2.13605 0.00007 -0.00134 0.00411 0.00260 2.13865 A17 2.10217 -0.00006 0.00101 -0.00240 -0.00136 2.10081 A18 2.04449 -0.00000 0.00012 -0.00164 -0.00148 2.04301 A19 1.88350 -0.00002 0.00152 -0.00136 0.00021 1.88371 A20 1.94405 0.00011 0.00990 0.00016 0.01019 1.95424 A21 1.94822 0.00015 0.00338 0.00226 0.00553 1.95376 A22 1.87083 -0.00000 -0.00452 -0.00243 -0.00708 1.86374 A23 1.87570 0.00001 -0.00546 0.00507 -0.00047 1.87523 A24 1.93767 -0.00026 -0.00541 -0.00364 -0.00913 1.92854 A25 1.98860 -0.00064 -0.00158 -0.00990 -0.01150 1.97710 A26 1.89731 -0.00052 -0.00018 0.00029 0.00010 1.89740 A27 1.90191 0.00057 0.00465 0.00298 0.00757 1.90948 A28 1.94518 0.00075 0.00625 0.00055 0.00681 1.95199 A29 1.85888 -0.00018 -0.01229 0.00674 -0.00553 1.85336 A30 1.86751 0.00007 0.00337 0.00009 0.00345 1.87096 A31 1.90047 0.00027 -0.00179 0.00047 -0.00132 1.89915 A32 2.05851 -0.00007 0.00217 0.00329 0.00537 2.06388 A33 1.95316 -0.00024 -0.00571 0.00356 -0.00218 1.95098 A34 1.88103 0.00007 0.00024 -0.00227 -0.00203 1.87900 A35 1.80789 0.00037 0.00308 0.00188 0.00503 1.81292 A36 1.90952 -0.00000 0.00189 -0.00023 0.00164 1.91116 A37 1.84197 -0.00014 -0.00203 -0.00735 -0.00941 1.83256 A38 2.00012 0.00016 -0.00123 0.00203 0.00069 2.00081 A39 1.94626 -0.00035 -0.00012 -0.00622 -0.00621 1.94006 A40 1.87734 0.00001 -0.00136 0.00028 -0.00107 1.87626 A41 1.80560 0.00009 -0.00028 -0.00117 -0.00150 1.80409 A42 1.94831 -0.00019 0.00345 -0.00011 0.00337 1.95168 A43 1.88360 0.00028 -0.00032 0.00531 0.00496 1.88856 A44 2.26218 0.00036 0.00076 0.00217 0.00287 2.26505 A45 1.91320 -0.00026 -0.00225 0.00015 -0.00231 1.91089 A46 2.10666 -0.00006 0.00103 -0.00072 0.00024 2.10690 A47 1.93477 0.00023 0.00135 -0.00040 0.00091 1.93568 A48 1.92328 -0.00036 -0.00168 0.00071 -0.00133 1.92195 A49 2.24448 -0.00027 -0.00149 -0.00341 -0.00530 2.23918 A50 2.11542 0.00063 0.00326 0.00273 0.00557 2.12100 D1 -3.13159 -0.00000 0.00426 0.00085 0.00513 -3.12646 D2 -0.99478 -0.00007 0.00576 0.00297 0.00871 -0.98607 D3 1.06908 0.00005 0.00562 0.00392 0.00954 1.07862 D4 -1.03186 0.00002 0.00407 0.00125 0.00534 -1.02652 D5 1.10495 -0.00005 0.00557 0.00337 0.00892 1.11387 D6 -3.11438 0.00007 0.00543 0.00432 0.00975 -3.10463 D7 1.04843 0.00002 0.00441 0.00145 0.00587 1.05430 D8 -3.09795 -0.00005 0.00591 0.00357 0.00945 -3.08849 D9 -1.03409 0.00007 0.00577 0.00451 0.01028 -1.02381 D10 2.85517 -0.00011 -0.00465 -0.01443 -0.01908 2.83609 D11 -0.29803 -0.00004 -0.01318 -0.01222 -0.02540 -0.32344 D12 0.68726 -0.00026 -0.00393 -0.01531 -0.01926 0.66800 D13 -2.46595 -0.00018 -0.01246 -0.01309 -0.02558 -2.49152 D14 -1.34747 -0.00014 -0.00554 -0.01647 -0.02199 -1.36946 D15 1.78251 -0.00007 -0.01407 -0.01425 -0.02831 1.75420 D16 -2.97444 0.00008 0.00578 0.00675 0.01253 -2.96191 D17 1.26504 0.00011 0.00706 0.01134 0.01843 1.28346 D18 -0.79699 -0.00005 0.00836 0.00825 0.01659 -0.78040 D19 -0.80206 0.00016 0.00616 0.00729 0.01347 -0.78859 D20 -2.84577 0.00018 0.00744 0.01187 0.01936 -2.82640 D21 1.37539 0.00003 0.00873 0.00879 0.01753 1.39292 D22 1.24005 -0.00001 0.00654 0.00652 0.01306 1.25311 D23 -0.80366 0.00002 0.00783 0.01111 0.01895 -0.78470 D24 -2.86568 -0.00013 0.00912 0.00802 0.01712 -2.84857 D25 0.01307 0.00001 -0.00226 0.00194 -0.00035 0.01271 D26 3.12034 0.00009 -0.01223 0.00437 -0.00789 3.11245 D27 -3.11656 -0.00007 0.00652 -0.00035 0.00617 -3.11040 D28 -0.00929 0.00001 -0.00345 0.00209 -0.00137 -0.01066 D29 1.49364 0.00014 0.00265 0.02527 0.02787 1.52151 D30 -2.74053 0.00019 0.00364 0.02159 0.02517 -2.71536 D31 -0.56368 0.00005 0.00642 0.01863 0.02511 -0.53857 D32 -1.61470 0.00006 0.01230 0.02293 0.03517 -1.57953 D33 0.43430 0.00011 0.01329 0.01925 0.03248 0.46678 D34 2.61116 -0.00003 0.01607 0.01629 0.03242 2.64358 D35 2.97452 -0.00015 -0.02169 0.01334 -0.00841 2.96611 D36 -1.12799 -0.00002 -0.01478 0.00713 -0.00770 -1.13569 D37 0.90156 0.00009 -0.00835 0.00903 0.00065 0.90221 D38 -1.25199 -0.00011 -0.01707 0.01031 -0.00682 -1.25882 D39 0.92868 0.00001 -0.01016 0.00410 -0.00612 0.92256 D40 2.95823 0.00013 -0.00373 0.00600 0.00224 2.96047 D41 0.79176 -0.00024 -0.02943 0.01299 -0.01636 0.77540 D42 2.97243 -0.00011 -0.02252 0.00678 -0.01565 2.95678 D43 -1.28120 0.00000 -0.01609 0.00868 -0.00730 -1.28850 D44 0.36889 -0.00013 -0.00401 -0.02519 -0.02926 0.33962 D45 2.46316 0.00012 -0.00292 -0.01708 -0.02005 2.44311 D46 -1.80240 -0.00013 -0.00839 -0.02538 -0.03378 -1.83618 D47 -1.69312 -0.00020 -0.00442 -0.02795 -0.03238 -1.72550 D48 0.40116 0.00006 -0.00333 -0.01984 -0.02317 0.37799 D49 2.41878 -0.00020 -0.00881 -0.02814 -0.03690 2.38188 D50 2.54930 -0.00006 0.00741 -0.02603 -0.01869 2.53061 D51 -1.63961 0.00019 0.00850 -0.01792 -0.00948 -1.64908 D52 0.37801 -0.00007 0.00302 -0.02622 -0.02321 0.35481 D53 0.59957 0.00019 0.01667 0.04935 0.06595 0.66552 D54 -1.55535 0.00077 0.01318 0.05609 0.06925 -1.48610 D55 2.69689 0.00039 0.01298 0.05174 0.06480 2.76169 D56 0.30105 0.00007 -0.00129 0.01303 0.01173 0.31278 D57 2.42363 -0.00021 -0.00232 0.00569 0.00343 2.42706 D58 -1.83846 0.00008 -0.00128 0.01119 0.00994 -1.82852 D59 -1.86738 0.00013 0.00227 0.00471 0.00694 -1.86044 D60 0.25519 -0.00015 0.00123 -0.00263 -0.00135 0.25384 D61 2.27629 0.00014 0.00227 0.00288 0.00516 2.28145 D62 2.45813 0.00012 0.00234 0.01225 0.01455 2.47269 D63 -1.70248 -0.00017 0.00131 0.00491 0.00626 -1.69622 D64 0.31862 0.00013 0.00235 0.01042 0.01277 0.33138 D65 -2.47005 0.00013 0.00567 0.00294 0.00872 -2.46133 D66 0.67191 -0.00025 0.01688 -0.05809 -0.04106 0.63085 D67 -0.23459 0.00016 0.00700 0.01056 0.01759 -0.21700 D68 2.90737 -0.00022 0.01821 -0.05047 -0.03219 2.87518 D69 1.77184 0.00025 0.00959 0.00818 0.01776 1.78960 D70 -1.36938 -0.00013 0.02080 -0.05285 -0.03202 -1.40140 D71 -1.14009 -0.00052 0.00320 -0.04412 -0.04094 -1.18104 D72 1.94946 0.00030 -0.00982 -0.00769 -0.01752 1.93193 D73 2.98473 -0.00057 0.00494 -0.04241 -0.03745 2.94728 D74 -0.20891 0.00024 -0.00808 -0.00598 -0.01403 -0.22294 D75 0.91817 -0.00053 0.00128 -0.04407 -0.04278 0.87539 D76 -2.27547 0.00028 -0.01174 -0.00764 -0.01936 -2.29483 D77 0.06810 -0.00015 0.01333 0.01346 0.02682 0.09492 D78 -3.12012 0.00059 0.00167 0.04619 0.04786 -3.07226 D79 0.10994 -0.00005 -0.01308 -0.01541 -0.02849 0.08145 D80 -3.03200 0.00030 -0.02327 0.04036 0.01734 -3.01465 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.097202 0.001800 NO RMS Displacement 0.024367 0.001200 NO Predicted change in Energy=-1.692283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059009 0.168327 -0.037163 2 6 0 -0.017607 0.008953 1.487056 3 6 0 1.352265 -0.110143 2.119948 4 6 0 1.559877 0.083729 3.423864 5 6 0 0.445127 0.422266 4.380927 6 1 0 0.002646 -0.522679 4.733969 7 6 0 0.962071 1.165352 5.628779 8 8 0 -0.073513 1.694045 6.433326 9 1 0 -0.815020 1.061438 6.447051 10 1 0 1.618252 0.486156 6.198572 11 1 0 1.574053 2.021367 5.316081 12 6 0 -0.684874 1.236945 3.691538 13 6 0 -0.780596 1.194830 2.153839 14 6 0 -2.278285 1.098549 1.896885 15 8 0 -2.888487 1.215512 0.874764 16 8 0 -2.939255 0.794423 3.094126 17 6 0 -2.060690 0.794288 4.153972 18 8 0 -2.398206 0.431143 5.251792 19 1 0 -0.414269 2.119671 1.698001 20 1 0 -0.594839 2.279244 4.024762 21 1 0 2.556110 -0.037617 3.846769 22 1 0 2.179315 -0.381617 1.466344 23 1 0 -0.577337 -0.915324 1.706000 24 1 0 -0.935930 0.268341 -0.478182 25 1 0 0.641732 1.058490 -0.304314 26 1 0 0.550975 -0.701794 -0.485919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534442 0.000000 3 C 2.530452 1.513700 0.000000 4 C 3.773390 2.499055 1.334499 0.000000 5 C 4.442195 2.959636 2.493669 1.507729 0.000000 6 H 4.821241 3.290211 2.970650 2.123458 1.101521 7 C 5.823442 4.410317 3.753802 2.527633 1.541603 8 O 6.649256 5.225730 4.888064 3.783906 2.469564 9 H 6.603529 5.132752 4.979312 3.966826 2.503073 10 H 6.435576 5.010204 4.130556 2.804346 2.164287 11 H 5.863986 4.609190 3.848089 2.708344 2.169357 12 C 3.949495 2.610163 2.904217 2.537807 1.554304 13 C 2.561081 1.559826 2.500640 2.885364 2.656910 14 C 3.173137 2.542803 3.832961 4.253589 3.747639 15 O 3.258211 3.173742 4.614307 5.250409 4.902591 16 O 4.380245 3.425735 4.492706 4.566837 3.639835 17 C 4.738203 3.450128 4.074741 3.761178 2.543428 18 O 5.837809 4.474230 4.916042 4.373607 2.973722 19 H 2.653776 2.158001 2.875892 3.319777 3.289048 20 H 4.624145 3.453603 3.623355 3.134353 2.157950 21 H 4.621996 3.492053 2.106279 1.089060 2.225548 22 H 2.656815 2.231466 1.088535 2.105264 3.485461 23 H 2.148919 1.102508 2.131439 2.918364 3.160667 24 H 1.092888 2.184664 3.482724 4.635634 5.053905 25 H 1.096961 2.178361 2.783452 3.961371 4.732327 26 H 1.095684 2.172804 2.789743 4.113556 4.996090 6 7 8 9 10 6 H 0.000000 7 C 2.137902 0.000000 8 O 2.794187 1.413948 0.000000 9 H 2.472378 1.959189 0.974789 0.000000 10 H 2.402705 1.102971 2.091931 2.512669 0.000000 11 H 3.046365 1.097754 2.017386 2.812157 1.771332 12 C 2.157689 2.543709 2.846068 2.764162 3.486158 13 C 3.196932 3.887539 4.366141 4.295421 4.755687 14 C 3.984981 4.942814 5.078872 4.779805 5.836313 15 O 5.125761 6.118004 6.249054 5.947552 7.013244 16 O 3.616438 4.667162 4.491331 3.978163 5.522996 17 C 2.515582 3.383760 3.154979 2.623218 4.220184 18 O 2.634769 3.460151 2.897437 2.081440 4.126907 19 H 4.046348 4.272710 4.766610 4.882000 5.201409 20 H 2.951395 2.497518 2.532867 2.720113 3.583070 21 H 2.746377 2.676499 4.074781 4.397033 2.585516 22 H 3.928761 4.604417 5.835625 5.987979 4.843739 23 H 3.107917 4.699700 5.423122 5.142144 5.193068 24 H 5.354732 6.457709 7.109524 6.971547 7.151946 25 H 5.319099 5.942695 6.805240 6.906740 6.600658 26 H 5.251665 6.406619 7.348876 7.282926 6.872607 11 12 13 14 15 11 H 0.000000 12 C 2.890884 0.000000 13 C 4.028313 1.541250 0.000000 14 C 5.232877 2.403933 1.522619 0.000000 15 O 6.347358 3.576392 2.465698 1.196142 0.000000 16 O 5.178072 2.373807 2.388362 1.400985 2.259526 17 C 4.008438 1.517452 2.408237 2.287874 3.408208 18 O 4.279227 2.453409 3.577316 3.422750 4.473699 19 H 4.129599 2.196957 1.094219 2.134666 2.759887 20 H 2.537340 1.097967 2.170440 2.959036 4.039163 21 H 2.713435 3.486055 3.939358 5.335194 6.328252 22 H 4.578335 3.971752 3.423289 4.716615 5.346345 23 H 5.126921 2.930219 2.166708 2.642981 3.251589 24 H 6.553366 4.288098 2.794646 2.851684 2.557357 25 H 5.777992 4.214090 2.843259 3.656963 3.725228 26 H 6.490417 4.768352 3.512633 4.113843 4.166224 16 17 18 19 20 16 O 0.000000 17 C 1.376645 0.000000 18 O 2.253937 1.204574 0.000000 19 H 3.175059 3.240237 4.406422 0.000000 20 H 2.926955 2.090577 2.858883 2.339206 0.000000 21 H 5.608725 4.701200 5.170983 4.253733 3.915099 22 H 5.498409 5.155943 5.995323 3.610649 4.617533 23 H 3.229363 3.334018 4.207277 3.039383 3.947433 24 H 4.129340 4.795681 5.915856 2.904363 4.943337 25 H 4.943944 5.220077 6.364361 2.500102 4.664788 26 H 5.218916 5.530610 6.550003 3.696197 5.526819 21 22 23 24 25 21 H 0.000000 22 H 2.434489 0.000000 23 H 3.895093 2.818051 0.000000 24 H 5.567149 3.729394 2.510041 0.000000 25 H 4.700828 2.751962 3.069761 1.773015 0.000000 26 H 4.820154 2.562291 2.474509 1.775418 1.771953 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.045606 1.430909 0.012630 2 6 0 -1.596980 1.093332 -0.364248 3 6 0 -0.699733 2.312176 -0.338701 4 6 0 0.631007 2.223062 -0.293121 5 6 0 1.355159 0.900693 -0.279324 6 1 0 1.509199 0.587539 -1.324099 7 6 0 2.752460 1.014983 0.361790 8 8 0 3.364335 -0.238140 0.595329 9 1 0 3.155537 -0.833303 -0.147905 10 1 0 3.379450 1.666392 -0.269949 11 1 0 2.665175 1.500480 1.342472 12 6 0 0.523690 -0.209520 0.422065 13 6 0 -0.995075 0.003373 0.575304 14 6 0 -1.575925 -1.369855 0.266715 15 8 0 -2.688422 -1.782070 0.418987 16 8 0 -0.584869 -2.178929 -0.304218 17 6 0 0.633528 -1.538103 -0.302825 18 8 0 1.591579 -2.005413 -0.863858 19 1 0 -1.267345 0.266940 1.601811 20 1 0 0.970416 -0.386694 1.409272 21 1 0 1.243770 3.123322 -0.303347 22 1 0 -1.184159 3.286245 -0.376488 23 1 0 -1.596351 0.689285 -1.390050 24 1 0 -3.677812 0.539473 0.004719 25 1 0 -3.091526 1.872920 1.015546 26 1 0 -3.462482 2.157521 -0.693608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9890021 0.6469849 0.4228128 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.7118383421 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001034 0.000243 -0.001348 Ang= -0.20 deg. 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. 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) = -689.178008951 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030581 0.000124579 0.000016708 2 6 0.000237330 0.000074267 0.000084335 3 6 -0.000031810 -0.000116882 -0.000146686 4 6 -0.000005803 0.000005317 0.000176878 5 6 -0.000725772 0.000269109 0.000030925 6 1 0.000049390 -0.000142055 -0.000062440 7 6 0.000388629 0.000153046 0.000239195 8 8 0.000182857 0.000213638 0.000036733 9 1 0.000505644 -0.000040684 0.000244514 10 1 -0.000268203 -0.000124434 -0.000030361 11 1 0.000085403 -0.000078629 0.000176637 12 6 0.000115337 0.002330700 0.000424162 13 6 -0.000462536 -0.000776250 0.000032603 14 6 0.000249212 0.000776271 0.000304424 15 8 -0.000099269 -0.000389563 0.000078382 16 8 -0.000906069 0.001396886 -0.000045336 17 6 0.001315013 -0.006181781 -0.000711104 18 8 -0.001188948 0.002114456 -0.000380086 19 1 0.000039174 0.000132461 0.000108717 20 1 0.000595705 0.000181458 -0.000428462 21 1 0.000028899 0.000182416 -0.000141012 22 1 0.000011524 -0.000038879 -0.000007622 23 1 -0.000031987 -0.000040315 -0.000036241 24 1 -0.000026718 -0.000022343 0.000003347 25 1 -0.000019747 0.000008850 0.000000830 26 1 -0.000006674 -0.000011638 0.000030961 ------------------------------------------------------------------- Cartesian Forces: Max 0.006181781 RMS 0.000868447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345789 RMS 0.000386461 Search for a local minimum. Step number 8 out of a maximum of 156 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 5 6 7 8 DE= -3.36D-05 DEPred=-1.69D-04 R= 1.99D-01 Trust test= 1.99D-01 RLast= 2.20D-01 DXMaxT set to 1.05D+00 ITU= 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00203 0.00322 0.00396 0.00590 0.01041 Eigenvalues --- 0.01159 0.01314 0.01393 0.01707 0.01897 Eigenvalues --- 0.03083 0.03285 0.03439 0.03758 0.04068 Eigenvalues --- 0.04558 0.04787 0.04945 0.05196 0.05397 Eigenvalues --- 0.05471 0.05600 0.05873 0.06003 0.06168 Eigenvalues --- 0.06365 0.07086 0.09868 0.11759 0.13866 Eigenvalues --- 0.14904 0.15947 0.15962 0.15985 0.15999 Eigenvalues --- 0.16001 0.16163 0.16813 0.17165 0.18090 Eigenvalues --- 0.20770 0.22353 0.23904 0.24657 0.25363 Eigenvalues --- 0.26105 0.26941 0.28086 0.28830 0.29091 Eigenvalues --- 0.29424 0.29620 0.30614 0.33074 0.33218 Eigenvalues --- 0.33435 0.33620 0.33819 0.34010 0.34019 Eigenvalues --- 0.34043 0.34377 0.35003 0.35041 0.35283 Eigenvalues --- 0.41089 0.44308 0.47719 0.53874 0.55106 Eigenvalues --- 1.03522 1.04029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-3.36290583D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79876 0.73492 -0.53367 Iteration 1 RMS(Cart)= 0.00549111 RMS(Int)= 0.00006292 Iteration 2 RMS(Cart)= 0.00004628 RMS(Int)= 0.00004796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89967 -0.00005 0.00018 -0.00012 0.00006 2.89974 R2 2.06526 0.00002 0.00011 -0.00009 0.00003 2.06529 R3 2.07296 -0.00000 -0.00003 0.00001 -0.00001 2.07294 R4 2.07054 -0.00001 -0.00010 0.00011 0.00001 2.07056 R5 2.86048 -0.00010 0.00053 -0.00081 -0.00025 2.86023 R6 2.94764 -0.00023 0.00138 -0.00163 -0.00028 2.94736 R7 2.08344 0.00004 -0.00030 0.00035 0.00005 2.08349 R8 2.52184 0.00013 -0.00007 0.00016 0.00013 2.52197 R9 2.05703 0.00002 0.00008 -0.00005 0.00002 2.05706 R10 2.84919 0.00012 -0.00162 0.00173 0.00011 2.84931 R11 2.05803 -0.00005 0.00032 -0.00037 -0.00005 2.05798 R12 2.08157 0.00008 0.00000 0.00018 0.00018 2.08176 R13 2.91321 0.00090 0.00085 -0.00030 0.00056 2.91377 R14 2.93721 0.00042 -0.00199 0.00188 -0.00012 2.93708 R15 2.67197 -0.00028 -0.00124 0.00152 0.00029 2.67226 R16 2.08431 -0.00010 0.00042 -0.00063 -0.00022 2.08410 R17 2.07445 -0.00006 -0.00122 0.00109 -0.00012 2.07433 R18 1.84208 -0.00035 0.00005 -0.00032 -0.00026 1.84182 R19 2.91254 0.00003 -0.00089 0.00072 -0.00023 2.91231 R20 2.86757 0.00124 -0.00117 0.00213 0.00098 2.86855 R21 2.07486 0.00009 0.00013 -0.00003 0.00010 2.07495 R22 2.87733 -0.00006 -0.00072 0.00060 -0.00014 2.87719 R23 2.06777 0.00008 -0.00062 0.00069 0.00007 2.06784 R24 2.26038 -0.00005 -0.00051 0.00046 -0.00005 2.26033 R25 2.64748 -0.00045 0.00302 -0.00306 -0.00003 2.64745 R26 2.60148 0.00012 0.00034 -0.00036 0.00001 2.60149 R27 2.27632 -0.00065 0.00019 -0.00038 -0.00019 2.27613 A1 1.94432 -0.00002 -0.00063 0.00069 0.00006 1.94438 A2 1.93128 0.00002 -0.00004 0.00008 0.00004 1.93132 A3 1.92493 -0.00005 0.00034 -0.00040 -0.00005 1.92487 A4 1.88711 0.00001 0.00019 -0.00017 0.00002 1.88713 A5 1.89248 0.00002 0.00016 -0.00029 -0.00013 1.89234 A6 1.88196 0.00002 0.00001 0.00006 0.00007 1.88202 A7 1.95877 0.00004 0.00018 -0.00025 -0.00005 1.95872 A8 1.94990 -0.00010 -0.00126 0.00109 -0.00016 1.94973 A9 1.88566 -0.00001 -0.00010 0.00018 0.00007 1.88573 A10 1.90050 -0.00001 0.00110 -0.00171 -0.00063 1.89986 A11 1.88647 0.00003 -0.00031 0.00059 0.00027 1.88674 A12 1.87982 0.00004 0.00042 0.00014 0.00056 1.88038 A13 2.13873 0.00007 0.00058 -0.00021 0.00033 2.13906 A14 2.04447 -0.00003 -0.00068 0.00060 -0.00011 2.04436 A15 2.09985 -0.00003 0.00009 -0.00026 -0.00019 2.09966 A16 2.13865 0.00019 -0.00175 0.00273 0.00090 2.13954 A17 2.10081 -0.00020 0.00119 -0.00186 -0.00068 2.10013 A18 2.04301 0.00001 0.00041 -0.00062 -0.00022 2.04279 A19 1.88371 0.00018 0.00134 -0.00215 -0.00076 1.88294 A20 1.95424 -0.00085 0.00698 -0.00779 -0.00073 1.95352 A21 1.95376 -0.00041 0.00197 -0.00174 0.00022 1.95398 A22 1.86374 -0.00005 -0.00269 0.00236 -0.00048 1.86327 A23 1.87523 -0.00021 -0.00488 0.00478 -0.00019 1.87504 A24 1.92854 0.00135 -0.00309 0.00510 0.00184 1.93038 A25 1.97710 0.00131 0.00087 -0.00077 0.00009 1.97720 A26 1.89740 -0.00043 -0.00018 -0.00076 -0.00095 1.89646 A27 1.90948 -0.00019 0.00272 -0.00199 0.00065 1.91012 A28 1.95199 -0.00049 0.00432 -0.00470 -0.00035 1.95164 A29 1.85336 -0.00039 -0.01009 0.01033 0.00025 1.85361 A30 1.87096 0.00014 0.00238 -0.00199 0.00039 1.87135 A31 1.89915 -0.00026 -0.00137 0.00074 -0.00063 1.89852 A32 2.06388 0.00024 0.00090 -0.00109 -0.00019 2.06368 A33 1.95098 0.00012 -0.00476 0.00435 -0.00039 1.95059 A34 1.87900 -0.00010 0.00063 0.00019 0.00077 1.87977 A35 1.81292 -0.00057 0.00180 -0.00394 -0.00215 1.81077 A36 1.91116 -0.00029 0.00139 -0.00186 -0.00047 1.91069 A37 1.83256 0.00066 0.00004 0.00273 0.00275 1.83531 A38 2.00081 0.00001 -0.00126 0.00161 0.00031 2.00112 A39 1.94006 0.00014 0.00114 -0.00003 0.00121 1.94127 A40 1.87626 -0.00000 -0.00102 0.00085 -0.00020 1.87607 A41 1.80409 0.00018 0.00004 -0.00022 -0.00027 1.80382 A42 1.95168 -0.00015 0.00246 -0.00315 -0.00064 1.95104 A43 1.88856 -0.00020 -0.00129 0.00086 -0.00042 1.88814 A44 2.26505 0.00004 0.00012 0.00006 0.00030 2.26535 A45 1.91089 0.00035 -0.00158 0.00141 -0.00027 1.91062 A46 2.10690 -0.00040 0.00089 -0.00121 -0.00019 2.10671 A47 1.93568 -0.00018 0.00105 -0.00155 -0.00067 1.93502 A48 1.92195 0.00008 -0.00126 0.00096 -0.00052 1.92143 A49 2.23918 0.00105 -0.00029 0.00152 0.00116 2.24034 A50 2.12100 -0.00106 0.00185 -0.00137 0.00041 2.12140 D1 -3.12646 0.00002 0.00285 -0.00251 0.00035 -3.12610 D2 -0.98607 -0.00003 0.00349 -0.00411 -0.00063 -0.98670 D3 1.07862 -0.00004 0.00320 -0.00320 0.00001 1.07862 D4 -1.02652 0.00003 0.00264 -0.00221 0.00044 -1.02608 D5 1.11387 -0.00002 0.00328 -0.00381 -0.00054 1.11332 D6 -3.10463 -0.00003 0.00299 -0.00290 0.00009 -3.10454 D7 1.05430 0.00004 0.00284 -0.00233 0.00052 1.05482 D8 -3.08849 -0.00001 0.00348 -0.00394 -0.00047 -3.08896 D9 -1.02381 -0.00002 0.00319 -0.00302 0.00017 -1.02364 D10 2.83609 -0.00007 -0.00040 -0.00358 -0.00397 2.83212 D11 -0.32344 -0.00009 -0.00690 0.00514 -0.00177 -0.32520 D12 0.66800 0.00002 0.00030 -0.00357 -0.00326 0.66474 D13 -2.49152 0.00000 -0.00621 0.00515 -0.00107 -2.49259 D14 -1.36946 -0.00004 -0.00062 -0.00313 -0.00373 -1.37319 D15 1.75420 -0.00006 -0.00712 0.00558 -0.00154 1.75267 D16 -2.96191 0.00012 0.00274 -0.00492 -0.00219 -2.96410 D17 1.28346 -0.00022 0.00273 -0.00568 -0.00291 1.28056 D18 -0.78040 -0.00006 0.00428 -0.00723 -0.00296 -0.78336 D19 -0.78859 0.00011 0.00290 -0.00571 -0.00282 -0.79141 D20 -2.82640 -0.00024 0.00289 -0.00647 -0.00354 -2.82994 D21 1.39292 -0.00008 0.00443 -0.00802 -0.00359 1.38933 D22 1.25311 0.00016 0.00333 -0.00585 -0.00253 1.25058 D23 -0.78470 -0.00018 0.00332 -0.00661 -0.00325 -0.78795 D24 -2.84857 -0.00002 0.00486 -0.00816 -0.00331 -2.85187 D25 0.01271 -0.00005 -0.00199 0.00523 0.00322 0.01593 D26 3.11245 -0.00007 -0.00956 0.01248 0.00287 3.11532 D27 -3.11040 -0.00003 0.00470 -0.00376 0.00095 -3.10944 D28 -0.01066 -0.00005 -0.00286 0.00349 0.00060 -0.01006 D29 1.52151 -0.00017 -0.00319 0.00492 0.00166 1.52317 D30 -2.71536 -0.00061 -0.00175 0.00202 0.00019 -2.71517 D31 -0.53857 0.00020 0.00080 0.00143 0.00225 -0.53632 D32 -1.57953 -0.00015 0.00413 -0.00207 0.00201 -1.57752 D33 0.46678 -0.00058 0.00557 -0.00497 0.00054 0.46733 D34 2.64358 0.00023 0.00812 -0.00556 0.00260 2.64618 D35 2.96611 0.00011 -0.01808 0.02040 0.00230 2.96842 D36 -1.13569 0.00008 -0.01192 0.01314 0.00120 -1.13449 D37 0.90221 -0.00010 -0.00775 0.00922 0.00149 0.90370 D38 -1.25882 -0.00018 -0.01418 0.01492 0.00068 -1.25814 D39 0.92256 -0.00020 -0.00803 0.00767 -0.00043 0.92214 D40 2.96047 -0.00038 -0.00385 0.00375 -0.00013 2.96033 D41 0.77540 0.00026 -0.02353 0.02462 0.00115 0.77655 D42 2.95678 0.00023 -0.01737 0.01737 0.00005 2.95683 D43 -1.28850 0.00005 -0.01320 0.01345 0.00034 -1.28817 D44 0.33962 -0.00010 0.00224 -0.01018 -0.00797 0.33166 D45 2.44311 -0.00060 0.00138 -0.01271 -0.01141 2.43170 D46 -1.83618 0.00020 -0.00085 -0.00698 -0.00785 -1.84404 D47 -1.72550 0.00004 0.00249 -0.00955 -0.00704 -1.73254 D48 0.37799 -0.00046 0.00163 -0.01208 -0.01048 0.36751 D49 2.38188 0.00034 -0.00060 -0.00636 -0.00693 2.37495 D50 2.53061 -0.00050 0.01051 -0.01782 -0.00735 2.52326 D51 -1.64908 -0.00100 0.00965 -0.02035 -0.01079 -1.65987 D52 0.35481 -0.00020 0.00742 -0.01462 -0.00724 0.34757 D53 0.66552 0.00017 0.00192 0.00926 0.01110 0.67663 D54 -1.48610 0.00012 -0.00193 0.01452 0.01256 -1.47354 D55 2.76169 0.00044 -0.00121 0.01323 0.01212 2.77382 D56 0.31278 -0.00006 -0.00354 0.01179 0.00823 0.32102 D57 2.42706 0.00024 -0.00281 0.01250 0.00972 2.43677 D58 -1.82852 0.00005 -0.00317 0.01193 0.00878 -1.81974 D59 -1.86044 0.00009 0.00067 0.01002 0.01064 -1.84980 D60 0.25384 0.00040 0.00139 0.01073 0.01212 0.26596 D61 2.28145 0.00020 0.00103 0.01016 0.01118 2.29263 D62 2.47269 -0.00027 -0.00079 0.00956 0.00873 2.48142 D63 -1.69622 0.00004 -0.00007 0.01027 0.01022 -1.68601 D64 0.33138 -0.00016 -0.00043 0.00970 0.00927 0.34066 D65 -2.46133 -0.00067 0.00341 -0.01803 -0.01455 -2.47588 D66 0.63085 0.00112 0.02365 0.00789 0.03158 0.66243 D67 -0.21700 -0.00069 0.00284 -0.01941 -0.01656 -0.23356 D68 2.87518 0.00109 0.02307 0.00650 0.02957 2.90475 D69 1.78960 -0.00099 0.00516 -0.02201 -0.01687 1.77273 D70 -1.40140 0.00080 0.02540 0.00391 0.02926 -1.37214 D71 -1.18104 0.00015 0.01116 -0.00902 0.00214 -1.17890 D72 1.93193 0.00006 -0.00542 0.00153 -0.00389 1.92805 D73 2.94728 -0.00006 0.01204 -0.01080 0.00128 2.94856 D74 -0.22294 -0.00015 -0.00454 -0.00025 -0.00474 -0.22768 D75 0.87539 0.00011 0.00978 -0.00747 0.00234 0.87772 D76 -2.29483 0.00002 -0.00680 0.00308 -0.00369 -2.29851 D77 0.09492 -0.00040 0.00675 -0.01271 -0.00595 0.08897 D78 -3.07226 -0.00047 -0.00811 -0.00326 -0.01132 -3.08358 D79 0.08145 0.00072 -0.00619 0.02062 0.01444 0.09589 D80 -3.01465 -0.00099 -0.02470 -0.00333 -0.02803 -3.04269 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.031361 0.001800 NO RMS Displacement 0.005488 0.001200 NO Predicted change in Energy=-1.413608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058976 0.168542 -0.036961 2 6 0 -0.018590 0.007624 1.487081 3 6 0 1.350769 -0.112909 2.120500 4 6 0 1.558996 0.083747 3.423973 5 6 0 0.445366 0.423294 4.382078 6 1 0 0.005705 -0.521848 4.738403 7 6 0 0.964720 1.169389 5.627495 8 8 0 -0.069502 1.696824 6.434882 9 1 0 -0.804957 1.057741 6.459770 10 1 0 1.623207 0.491433 6.195880 11 1 0 1.574434 2.026051 5.312380 12 6 0 -0.687846 1.233115 3.692383 13 6 0 -0.780003 1.193953 2.154514 14 6 0 -2.277433 1.104058 1.894200 15 8 0 -2.885160 1.223925 0.870972 16 8 0 -2.941253 0.794466 3.088441 17 6 0 -2.062374 0.777692 4.147899 18 8 0 -2.409300 0.434599 5.249120 19 1 0 -0.409636 2.118753 1.701779 20 1 0 -0.605033 2.275391 4.027715 21 1 0 2.555760 -0.036395 3.845902 22 1 0 2.177642 -0.385842 1.467259 23 1 0 -0.579293 -0.916376 1.704837 24 1 0 -0.935625 0.269953 -0.478461 25 1 0 0.642730 1.058380 -0.302908 26 1 0 0.550227 -0.701666 -0.486347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534476 0.000000 3 C 2.530333 1.513569 0.000000 4 C 3.772972 2.499225 1.334569 0.000000 5 C 4.443208 2.961256 2.494394 1.507789 0.000000 6 H 4.825307 3.294241 2.971506 2.123014 1.101618 7 C 5.823069 4.411306 3.753975 2.527309 1.541898 8 O 6.651083 5.228453 4.889396 3.784124 2.470015 9 H 6.613968 5.142835 4.984661 3.969006 2.506519 10 H 6.434235 5.010225 4.128943 2.802462 2.163754 11 H 5.861946 4.609196 3.848802 2.709034 2.170044 12 C 3.949566 2.610189 2.904917 2.537989 1.554238 13 C 2.560843 1.559677 2.499846 2.883574 2.656593 14 C 3.172284 2.543676 3.833545 4.254343 3.750548 15 O 3.256702 3.174303 4.614275 5.250557 4.905230 16 O 4.377362 3.424242 4.492404 4.568364 3.644236 17 C 4.731199 3.442385 4.068545 3.757653 2.543462 18 O 5.840020 4.477805 4.922006 4.381967 2.983456 19 H 2.654456 2.157748 2.873093 3.314018 3.284754 20 H 4.626155 3.455648 3.628581 3.138603 2.158512 21 H 4.620883 3.491884 2.105913 1.089035 2.225435 22 H 2.656833 2.231287 1.088548 2.105224 3.485922 23 H 2.149022 1.102534 2.131542 2.920267 3.164215 24 H 1.092903 2.184749 3.482639 4.635386 5.055243 25 H 1.096954 2.178416 2.783190 3.959684 4.731953 26 H 1.095691 2.172801 2.789830 4.114012 4.997808 6 7 8 9 10 6 H 0.000000 7 C 2.137867 0.000000 8 O 2.793958 1.414100 0.000000 9 H 2.472929 1.958802 0.974649 0.000000 10 H 2.401518 1.102856 2.091735 2.507255 0.000000 11 H 3.046662 1.097688 2.017654 2.813473 1.771441 12 C 2.157560 2.545523 2.849329 2.775410 3.486911 13 C 3.199655 3.886677 4.367979 4.307483 4.754113 14 C 3.993217 4.945029 5.083711 4.797371 5.839071 15 O 5.134379 6.119564 6.253692 5.965696 7.015452 16 O 3.624861 4.673755 4.501096 3.999867 5.530127 17 C 2.512857 3.392039 3.169642 2.646559 4.226071 18 O 2.647238 3.473772 2.910995 2.104256 4.142547 19 H 4.045537 4.266309 4.764029 4.890859 5.193992 20 H 2.950021 2.499332 2.532980 2.727184 3.584480 21 H 2.744997 2.675705 4.074171 4.395892 2.582760 22 H 3.928893 4.604073 5.836475 5.992079 4.841164 23 H 3.114546 4.703364 5.427893 5.153392 5.196383 24 H 5.359918 6.457785 7.111992 6.984034 7.151468 25 H 5.321442 5.940175 6.805344 6.915896 6.596742 26 H 5.256125 6.407161 7.351206 7.292502 6.872184 11 12 13 14 15 11 H 0.000000 12 C 2.893276 0.000000 13 C 4.025901 1.541126 0.000000 14 C 5.231721 2.403520 1.522545 0.000000 15 O 6.344879 3.576121 2.465779 1.196117 0.000000 16 O 5.182098 2.373816 2.388057 1.400970 2.259370 17 C 4.017560 1.517970 2.406519 2.287340 3.407984 18 O 4.290321 2.454478 3.578801 3.423603 4.474111 19 H 4.120870 2.196420 1.094255 2.134314 2.760286 20 H 2.542166 1.098019 2.170024 2.953105 4.033558 21 H 2.714267 3.486575 3.937241 5.335685 6.327893 22 H 4.578870 3.972810 3.422825 4.716967 5.345921 23 H 5.129404 2.929579 2.167021 2.646071 3.254726 24 H 6.551192 4.287775 2.794736 2.850562 2.555722 25 H 5.773727 4.214655 2.842793 3.654685 3.721748 26 H 6.489582 4.768436 3.512410 4.113795 4.165585 16 17 18 19 20 16 O 0.000000 17 C 1.376649 0.000000 18 O 2.254110 1.204474 0.000000 19 H 3.175792 3.242451 4.406661 0.000000 20 H 2.921181 2.093177 2.852319 2.339379 0.000000 21 H 5.610814 4.699054 5.180992 4.246822 3.920207 22 H 5.497677 5.149503 6.001303 3.608601 4.624000 23 H 3.228033 3.322341 4.211413 3.039868 3.947632 24 H 4.125585 4.788588 5.916419 2.906574 4.943348 25 H 4.941238 5.215943 6.366240 2.500127 4.668225 26 H 5.216125 5.521813 6.553280 3.696484 5.529398 21 22 23 24 25 21 H 0.000000 22 H 2.433728 0.000000 23 H 3.897061 2.817552 0.000000 24 H 5.566304 3.729386 2.510207 0.000000 25 H 4.697962 2.752312 3.069860 1.773031 0.000000 26 H 4.820076 2.562186 2.474511 1.775349 1.771996 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.041991 1.436117 0.012212 2 6 0 -1.594417 1.095598 -0.366196 3 6 0 -0.694945 2.312670 -0.342205 4 6 0 0.635624 2.221554 -0.293652 5 6 0 1.358991 0.898699 -0.278716 6 1 0 1.516375 0.587358 -1.323637 7 6 0 2.754887 1.012975 0.366159 8 8 0 3.367649 -0.240126 0.598406 9 1 0 3.169450 -0.830096 -0.151655 10 1 0 3.382224 1.665596 -0.263781 11 1 0 2.665548 1.496824 1.347397 12 6 0 0.524211 -0.212237 0.417432 13 6 0 -0.993321 0.006015 0.574062 14 6 0 -1.578943 -1.366607 0.272237 15 8 0 -2.692368 -1.774976 0.427852 16 8 0 -0.593229 -2.178419 -0.303997 17 6 0 0.624244 -1.535998 -0.318694 18 8 0 1.584831 -2.018436 -0.862095 19 1 0 -1.261348 0.273360 1.600747 20 1 0 0.971067 -0.397440 1.403162 21 1 0 1.249128 3.121293 -0.302482 22 1 0 -1.177625 3.287558 -0.381575 23 1 0 -1.595711 0.690746 -1.391708 24 1 0 -3.675892 0.545855 0.005787 25 1 0 -3.085903 1.879067 1.014796 26 1 0 -3.458420 2.162821 -0.694205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9876949 0.6464060 0.4225372 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.4152962462 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000335 -0.000142 0.001047 Ang= 0.13 deg. 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. 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) = -689.178127445 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017951 0.000052255 0.000000029 2 6 0.000085604 0.000059024 0.000041420 3 6 0.000006194 0.000028218 -0.000068145 4 6 0.000085237 -0.000112838 0.000139031 5 6 -0.000453177 0.000358753 -0.000119501 6 1 0.000076266 -0.000102415 -0.000013688 7 6 0.000214572 -0.000006221 0.000144478 8 8 0.000172258 0.000106794 -0.000077236 9 1 0.000362897 0.000123006 0.000082629 10 1 -0.000157735 -0.000099126 0.000004267 11 1 -0.000001172 -0.000044625 0.000209229 12 6 0.000371704 0.000198416 -0.000089510 13 6 -0.000144806 -0.000230414 -0.000035723 14 6 0.000288577 -0.000373820 0.000238454 15 8 -0.000145332 0.000057698 0.000043039 16 8 -0.000453708 0.000164731 -0.000455824 17 6 -0.000144818 -0.000254696 0.001207143 18 8 -0.000201118 -0.000021196 -0.001068539 19 1 0.000089581 0.000106357 0.000062908 20 1 0.000008688 -0.000053286 -0.000140110 21 1 0.000046104 0.000102590 -0.000108903 22 1 0.000012431 -0.000022598 -0.000000807 23 1 -0.000074042 -0.000024913 -0.000042238 24 1 -0.000012239 -0.000010648 0.000018516 25 1 -0.000020991 0.000006021 0.000004936 26 1 0.000006975 -0.000007071 0.000024144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207143 RMS 0.000242519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913305 RMS 0.000207290 Search for a local minimum. Step number 9 out of a maximum of 156 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 5 6 7 8 9 DE= -1.18D-04 DEPred=-1.41D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 1.7673D+00 2.4982D-01 Trust test= 8.38D-01 RLast= 8.33D-02 DXMaxT set to 1.05D+00 ITU= 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00308 0.00324 0.00387 0.00595 0.01143 Eigenvalues --- 0.01164 0.01305 0.01469 0.01744 0.02147 Eigenvalues --- 0.03212 0.03290 0.03476 0.03770 0.04047 Eigenvalues --- 0.04579 0.04908 0.05076 0.05265 0.05397 Eigenvalues --- 0.05471 0.05600 0.05888 0.06004 0.06161 Eigenvalues --- 0.06325 0.07064 0.10060 0.11752 0.13571 Eigenvalues --- 0.14996 0.15951 0.15964 0.15994 0.16000 Eigenvalues --- 0.16002 0.16134 0.16919 0.17105 0.18043 Eigenvalues --- 0.20771 0.22238 0.23880 0.24630 0.25284 Eigenvalues --- 0.26127 0.27113 0.27961 0.28836 0.29100 Eigenvalues --- 0.29412 0.29720 0.30560 0.32993 0.33215 Eigenvalues --- 0.33426 0.33638 0.33827 0.34010 0.34013 Eigenvalues --- 0.34043 0.34378 0.35005 0.35040 0.35273 Eigenvalues --- 0.41081 0.44664 0.47863 0.53846 0.55096 Eigenvalues --- 1.03886 1.03937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-4.15856472D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01833 0.03510 0.15269 -0.20612 Iteration 1 RMS(Cart)= 0.00615386 RMS(Int)= 0.00003413 Iteration 2 RMS(Cart)= 0.00003479 RMS(Int)= 0.00001896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89974 -0.00005 0.00021 -0.00019 0.00002 2.89976 R2 2.06529 0.00000 0.00009 -0.00006 0.00003 2.06531 R3 2.07294 -0.00001 -0.00003 -0.00001 -0.00004 2.07291 R4 2.07056 -0.00000 -0.00004 0.00002 -0.00002 2.07054 R5 2.86023 -0.00004 0.00013 -0.00046 -0.00032 2.85991 R6 2.94736 -0.00018 0.00081 -0.00071 0.00009 2.94745 R7 2.08349 0.00005 -0.00015 0.00021 0.00006 2.08355 R8 2.52197 0.00002 -0.00000 -0.00006 -0.00004 2.52193 R9 2.05706 0.00002 0.00005 0.00002 0.00007 2.05713 R10 2.84931 0.00013 -0.00124 0.00107 -0.00017 2.84913 R11 2.05798 -0.00001 0.00017 -0.00012 0.00005 2.05803 R12 2.08176 0.00005 0.00011 0.00011 0.00022 2.08198 R13 2.91377 0.00053 0.00039 0.00147 0.00186 2.91563 R14 2.93708 0.00029 -0.00126 0.00142 0.00015 2.93724 R15 2.67226 -0.00030 -0.00006 -0.00049 -0.00055 2.67171 R16 2.08410 -0.00003 0.00008 -0.00020 -0.00011 2.08398 R17 2.07433 -0.00010 -0.00068 0.00004 -0.00064 2.07369 R18 1.84182 -0.00035 0.00008 -0.00058 -0.00050 1.84132 R19 2.91231 0.00007 -0.00081 0.00083 -0.00001 2.91230 R20 2.86855 0.00078 -0.00065 0.00279 0.00214 2.87069 R21 2.07495 -0.00009 0.00011 -0.00027 -0.00016 2.07479 R22 2.87719 -0.00005 -0.00046 -0.00016 -0.00062 2.87657 R23 2.06784 0.00009 -0.00032 0.00039 0.00008 2.06792 R24 2.26033 0.00004 -0.00038 0.00020 -0.00018 2.26016 R25 2.64745 -0.00033 0.00208 -0.00164 0.00044 2.64789 R26 2.60149 0.00032 -0.00024 0.00072 0.00048 2.60197 R27 2.27613 -0.00091 0.00020 -0.00085 -0.00065 2.27548 A1 1.94438 -0.00003 -0.00030 0.00005 -0.00025 1.94413 A2 1.93132 0.00001 -0.00005 0.00010 0.00005 1.93136 A3 1.92487 -0.00003 0.00029 -0.00034 -0.00006 1.92482 A4 1.88713 0.00001 0.00014 -0.00003 0.00012 1.88725 A5 1.89234 0.00002 -0.00007 0.00008 0.00001 1.89235 A6 1.88202 0.00002 -0.00000 0.00015 0.00015 1.88218 A7 1.95872 -0.00000 -0.00001 -0.00009 -0.00008 1.95864 A8 1.94973 -0.00004 -0.00074 0.00001 -0.00072 1.94901 A9 1.88573 -0.00002 -0.00010 -0.00020 -0.00030 1.88543 A10 1.89986 0.00001 0.00096 -0.00051 0.00042 1.90029 A11 1.88674 0.00005 -0.00052 0.00088 0.00036 1.88710 A12 1.88038 0.00000 0.00041 -0.00004 0.00037 1.88076 A13 2.13906 0.00004 0.00088 -0.00034 0.00051 2.13957 A14 2.04436 -0.00001 -0.00068 0.00038 -0.00031 2.04406 A15 2.09966 -0.00003 -0.00021 -0.00000 -0.00022 2.09944 A16 2.13954 0.00006 -0.00032 0.00098 0.00061 2.14015 A17 2.10013 -0.00013 0.00027 -0.00101 -0.00074 2.09939 A18 2.04279 0.00007 -0.00004 0.00018 0.00014 2.04293 A19 1.88294 0.00010 0.00053 -0.00100 -0.00045 1.88249 A20 1.95352 -0.00061 0.00402 -0.00508 -0.00102 1.95250 A21 1.95398 -0.00010 0.00149 -0.00072 0.00075 1.95472 A22 1.86327 -0.00000 -0.00198 0.00076 -0.00127 1.86199 A23 1.87504 -0.00018 -0.00195 0.00035 -0.00163 1.87341 A24 1.93038 0.00079 -0.00236 0.00578 0.00336 1.93374 A25 1.97720 0.00079 -0.00117 0.00362 0.00245 1.97964 A26 1.89646 -0.00029 -0.00007 -0.00151 -0.00158 1.89487 A27 1.91012 0.00000 0.00205 -0.00020 0.00182 1.91194 A28 1.95164 -0.00022 0.00256 -0.00261 -0.00004 1.95160 A29 1.85361 -0.00039 -0.00462 0.00087 -0.00375 1.84986 A30 1.87135 0.00008 0.00138 -0.00027 0.00111 1.87246 A31 1.89852 -0.00011 -0.00071 -0.00046 -0.00117 1.89735 A32 2.06368 -0.00004 0.00105 -0.00117 -0.00014 2.06354 A33 1.95059 0.00024 -0.00213 0.00227 0.00014 1.95073 A34 1.87977 0.00000 -0.00001 0.00063 0.00061 1.88038 A35 1.81077 -0.00023 0.00131 -0.00211 -0.00079 1.80998 A36 1.91069 -0.00006 0.00074 -0.00105 -0.00031 1.91038 A37 1.83531 0.00010 -0.00117 0.00171 0.00054 1.83585 A38 2.00112 0.00010 -0.00039 0.00119 0.00077 2.00188 A39 1.94127 -0.00008 -0.00035 -0.00020 -0.00051 1.94076 A40 1.87607 -0.00003 -0.00054 0.00009 -0.00046 1.87561 A41 1.80382 0.00010 -0.00019 0.00071 0.00050 1.80432 A42 1.95104 -0.00010 0.00138 -0.00212 -0.00071 1.95033 A43 1.88814 0.00001 0.00015 0.00029 0.00043 1.88857 A44 2.26535 0.00002 0.00043 0.00011 0.00057 2.26592 A45 1.91062 0.00027 -0.00092 0.00090 -0.00006 1.91056 A46 2.10671 -0.00028 0.00037 -0.00092 -0.00052 2.10620 A47 1.93502 -0.00008 0.00051 -0.00050 -0.00004 1.93497 A48 1.92143 -0.00004 -0.00067 0.00034 -0.00037 1.92106 A49 2.24034 0.00065 -0.00079 0.00222 0.00146 2.24180 A50 2.12140 -0.00061 0.00145 -0.00257 -0.00109 2.12032 D1 -3.12610 0.00001 0.00178 -0.00254 -0.00075 -3.12686 D2 -0.98670 -0.00001 0.00248 -0.00327 -0.00079 -0.98749 D3 1.07862 -0.00003 0.00249 -0.00344 -0.00095 1.07767 D4 -1.02608 0.00001 0.00173 -0.00247 -0.00074 -1.02682 D5 1.11332 -0.00001 0.00243 -0.00320 -0.00078 1.11254 D6 -3.10454 -0.00004 0.00243 -0.00337 -0.00094 -3.10548 D7 1.05482 0.00002 0.00188 -0.00244 -0.00056 1.05426 D8 -3.08896 -0.00000 0.00258 -0.00317 -0.00060 -3.08956 D9 -1.02364 -0.00003 0.00258 -0.00334 -0.00076 -1.02439 D10 2.83212 -0.00003 -0.00273 -0.00056 -0.00328 2.82884 D11 -0.32520 -0.00006 -0.00603 0.00194 -0.00409 -0.32930 D12 0.66474 0.00001 -0.00247 -0.00014 -0.00261 0.66213 D13 -2.49259 -0.00001 -0.00577 0.00236 -0.00342 -2.49601 D14 -1.37319 -0.00002 -0.00319 -0.00029 -0.00348 -1.37667 D15 1.75267 -0.00005 -0.00649 0.00220 -0.00429 1.74838 D16 -2.96410 0.00004 0.00266 -0.00083 0.00183 -2.96226 D17 1.28056 -0.00010 0.00342 -0.00238 0.00105 1.28160 D18 -0.78336 -0.00005 0.00377 -0.00268 0.00109 -0.78227 D19 -0.79141 0.00002 0.00284 -0.00130 0.00154 -0.78987 D20 -2.82994 -0.00012 0.00359 -0.00286 0.00075 -2.82919 D21 1.38933 -0.00007 0.00395 -0.00316 0.00079 1.39012 D22 1.25058 0.00008 0.00295 -0.00056 0.00239 1.25297 D23 -0.78795 -0.00006 0.00371 -0.00212 0.00160 -0.78635 D24 -2.85187 -0.00001 0.00406 -0.00241 0.00164 -2.85023 D25 0.01593 -0.00007 -0.00076 0.00073 -0.00003 0.01590 D26 3.11532 -0.00006 -0.00467 0.00514 0.00044 3.11576 D27 -3.10944 -0.00004 0.00264 -0.00185 0.00080 -3.10864 D28 -0.01006 -0.00003 -0.00128 0.00256 0.00128 -0.00878 D29 1.52317 -0.00008 0.00245 -0.00105 0.00137 1.52455 D30 -2.71517 -0.00036 0.00263 -0.00362 -0.00103 -2.71620 D31 -0.53632 0.00014 0.00364 -0.00043 0.00322 -0.53310 D32 -1.57752 -0.00009 0.00624 -0.00529 0.00093 -1.57658 D33 0.46733 -0.00037 0.00642 -0.00787 -0.00147 0.46586 D34 2.64618 0.00013 0.00744 -0.00468 0.00278 2.64896 D35 2.96842 -0.00001 -0.00804 -0.00393 -0.01198 2.95643 D36 -1.13449 0.00005 -0.00559 -0.00589 -0.01150 -1.14599 D37 0.90370 -0.00002 -0.00288 -0.00717 -0.01005 0.89365 D38 -1.25814 -0.00022 -0.00636 -0.00748 -0.01387 -1.27200 D39 0.92214 -0.00017 -0.00391 -0.00944 -0.01338 0.90876 D40 2.96033 -0.00024 -0.00120 -0.01072 -0.01194 2.94840 D41 0.77655 -0.00003 -0.01121 -0.00359 -0.01478 0.76177 D42 2.95683 0.00003 -0.00876 -0.00555 -0.01429 2.94254 D43 -1.28817 -0.00004 -0.00605 -0.00684 -0.01284 -1.30101 D44 0.33166 -0.00009 -0.00312 -0.00078 -0.00392 0.32773 D45 2.43170 -0.00024 -0.00231 -0.00266 -0.00501 2.42670 D46 -1.84404 0.00002 -0.00490 0.00100 -0.00392 -1.84796 D47 -1.73254 -0.00004 -0.00342 0.00063 -0.00278 -1.73532 D48 0.36751 -0.00018 -0.00260 -0.00125 -0.00386 0.36364 D49 2.37495 0.00007 -0.00520 0.00241 -0.00278 2.37217 D50 2.52326 -0.00036 0.00147 -0.00357 -0.00212 2.52115 D51 -1.65987 -0.00050 0.00229 -0.00545 -0.00320 -1.66307 D52 0.34757 -0.00025 -0.00031 -0.00180 -0.00212 0.34545 D53 0.67663 0.00004 0.00959 0.00493 0.01449 0.69112 D54 -1.47354 -0.00001 0.00857 0.00621 0.01477 -1.45878 D55 2.77382 0.00025 0.00825 0.00738 0.01568 2.78949 D56 0.32102 0.00001 0.00032 0.00135 0.00166 0.32267 D57 2.43677 0.00003 -0.00046 0.00224 0.00180 2.43857 D58 -1.81974 0.00006 0.00024 0.00201 0.00225 -1.81749 D59 -1.84980 -0.00009 0.00136 0.00088 0.00222 -1.84758 D60 0.26596 -0.00007 0.00058 0.00177 0.00236 0.26832 D61 2.29263 -0.00004 0.00128 0.00153 0.00281 2.29544 D62 2.48142 -0.00007 0.00176 0.00037 0.00211 2.48353 D63 -1.68601 -0.00005 0.00098 0.00126 0.00225 -1.68376 D64 0.34066 -0.00003 0.00168 0.00103 0.00271 0.34337 D65 -2.47588 0.00009 0.00219 -0.00318 -0.00095 -2.47683 D66 0.66243 -0.00001 0.00433 -0.00532 -0.00097 0.66146 D67 -0.23356 0.00003 0.00310 -0.00470 -0.00160 -0.23516 D68 2.90475 -0.00006 0.00523 -0.00684 -0.00162 2.90313 D69 1.77273 -0.00009 0.00401 -0.00606 -0.00205 1.77068 D70 -1.37214 -0.00019 0.00615 -0.00820 -0.00208 -1.37422 D71 -1.17890 0.00004 -0.00102 -0.00028 -0.00131 -1.18021 D72 1.92805 0.00015 -0.00446 0.00292 -0.00154 1.92651 D73 2.94856 -0.00010 -0.00024 -0.00204 -0.00226 2.94629 D74 -0.22768 0.00001 -0.00368 0.00116 -0.00249 -0.23017 D75 0.87772 -0.00004 -0.00179 -0.00011 -0.00189 0.87583 D76 -2.29851 0.00008 -0.00523 0.00309 -0.00212 -2.30063 D77 0.08897 -0.00006 0.00602 -0.00461 0.00140 0.09037 D78 -3.08358 0.00005 0.00294 -0.00173 0.00122 -3.08236 D79 0.09589 0.00003 -0.00586 0.00605 0.00019 0.09608 D80 -3.04269 0.00012 -0.00778 0.00801 0.00021 -3.04247 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.038167 0.001800 NO RMS Displacement 0.006165 0.001200 NO Predicted change in Energy=-1.994320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060080 0.172125 -0.037352 2 6 0 -0.019067 0.007497 1.486226 3 6 0 1.349551 -0.114174 2.120626 4 6 0 1.557721 0.082835 3.424031 5 6 0 0.444962 0.424191 4.382359 6 1 0 0.005394 -0.520614 4.740056 7 6 0 0.967750 1.169177 5.628224 8 8 0 -0.061239 1.713328 6.430682 9 1 0 -0.799110 1.077938 6.466066 10 1 0 1.615346 0.484417 6.200834 11 1 0 1.587813 2.018566 5.314794 12 6 0 -0.690235 1.231370 3.692652 13 6 0 -0.781644 1.192536 2.154732 14 6 0 -2.278423 1.101435 1.893014 15 8 0 -2.885993 1.222995 0.870001 16 8 0 -2.942844 0.787652 3.086100 17 6 0 -2.064844 0.770888 4.146615 18 8 0 -2.413090 0.424331 5.245957 19 1 0 -0.411265 2.117911 1.703087 20 1 0 -0.610812 2.273787 4.028081 21 1 0 2.554637 -0.038083 3.845444 22 1 0 2.176277 -0.389149 1.467994 23 1 0 -0.579980 -0.917153 1.700827 24 1 0 -0.934243 0.273554 -0.479506 25 1 0 0.643223 1.063155 -0.300555 26 1 0 0.552558 -0.696619 -0.488201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534489 0.000000 3 C 2.530133 1.513401 0.000000 4 C 3.772542 2.499405 1.334546 0.000000 5 C 4.443593 2.962524 2.494706 1.507697 0.000000 6 H 4.827681 3.296500 2.972098 2.122685 1.101736 7 C 5.823807 4.413554 3.754465 2.527187 1.542884 8 O 6.650225 5.230611 4.889446 3.784111 2.472598 9 H 6.622171 5.152972 4.992066 3.974778 2.513351 10 H 6.436718 5.012613 4.132439 2.806282 2.163394 11 H 5.864195 4.613502 3.848124 2.706094 2.171998 12 C 3.949417 2.610871 2.905594 2.538621 1.554318 13 C 2.560268 1.559725 2.500129 2.883606 2.656546 14 C 3.171518 2.543004 3.832977 4.254123 3.751310 15 O 3.256833 3.174340 4.614316 5.250679 4.906119 16 O 4.376343 3.422969 4.491113 4.567938 3.645493 17 C 4.730687 3.441750 4.067685 3.757463 2.544582 18 O 5.838967 4.476681 4.920889 4.382166 2.985676 19 H 2.652805 2.157474 2.873502 3.313622 3.283339 20 H 4.625454 3.456482 3.630946 3.141288 2.158977 21 H 4.619860 3.491696 2.105474 1.089060 2.225468 22 H 2.656950 2.230963 1.088584 2.105103 3.486044 23 H 2.148829 1.102567 2.131689 2.922186 3.168647 24 H 1.092917 2.184591 3.482347 4.635069 5.055951 25 H 1.096935 2.178446 2.783365 3.958520 4.730462 26 H 1.095680 2.172762 2.789340 4.113813 4.999015 6 7 8 9 10 6 H 0.000000 7 C 2.137841 0.000000 8 O 2.802348 1.413810 0.000000 9 H 2.486304 1.957575 0.974385 0.000000 10 H 2.394974 1.102796 2.091408 2.500443 0.000000 11 H 3.046606 1.097350 2.014385 2.812047 1.771845 12 C 2.156479 2.549357 2.850392 2.779788 3.487781 13 C 3.199720 3.889225 4.367374 4.312892 4.755831 14 C 3.994060 4.949144 5.087313 4.806425 5.839474 15 O 5.135914 6.123309 6.256264 5.974283 7.016076 16 O 3.624809 4.679819 4.510738 4.012983 5.529070 17 C 2.511182 3.398592 3.181131 2.660115 4.224414 18 O 2.645359 3.482959 2.931944 2.126217 4.140495 19 H 4.044577 4.267140 4.757769 4.890597 5.196651 20 H 2.948779 2.504492 2.527576 2.721999 3.588660 21 H 2.744414 2.674695 4.073538 4.400089 2.589041 22 H 3.928919 4.603958 5.835680 5.998833 4.845362 23 H 3.120388 4.708788 5.436916 5.170678 5.199415 24 H 5.362598 6.459419 7.112369 6.993302 7.153447 25 H 5.321927 5.938601 6.799158 6.918649 6.599092 26 H 5.259757 6.408138 7.352247 7.303279 6.875140 11 12 13 14 15 11 H 0.000000 12 C 2.905258 0.000000 13 C 4.035176 1.541123 0.000000 14 C 5.243805 2.403731 1.522217 0.000000 15 O 6.356418 3.576140 2.465714 1.196024 0.000000 16 O 5.197026 2.374666 2.387920 1.401203 2.259170 17 C 4.032772 1.519105 2.406655 2.287705 3.408062 18 O 4.307383 2.456074 3.578746 3.423278 4.473309 19 H 4.129239 2.195939 1.094295 2.134379 2.760286 20 H 2.560219 1.097932 2.169729 2.951923 4.031634 21 H 2.706205 3.487700 3.937474 5.335631 6.328036 22 H 4.576161 3.973924 3.423833 4.716655 5.346324 23 H 5.136003 2.931837 2.167368 2.645060 3.253951 24 H 6.555894 4.287640 2.794106 2.849747 2.555765 25 H 5.773838 4.213325 2.841729 3.653659 3.721709 26 H 6.489895 4.768774 3.511993 4.113105 4.165725 16 17 18 19 20 16 O 0.000000 17 C 1.376902 0.000000 18 O 2.253358 1.204130 0.000000 19 H 3.176666 3.243397 4.407658 0.000000 20 H 2.921352 2.094509 2.855156 2.338742 0.000000 21 H 5.610771 4.699441 5.182044 4.246714 3.924051 22 H 5.496229 5.148573 5.999753 3.610539 4.627434 23 H 3.226216 3.322075 4.210441 3.039750 3.949577 24 H 4.124600 4.788173 5.915290 2.904973 4.942053 25 H 4.940163 5.215014 6.364978 2.497806 4.666404 26 H 5.215029 5.521403 6.552264 3.694898 5.529335 21 22 23 24 25 21 H 0.000000 22 H 2.432832 0.000000 23 H 3.898457 2.816017 0.000000 24 H 5.565483 3.729245 2.509410 0.000000 25 H 4.696332 2.754489 3.069751 1.773102 0.000000 26 H 4.818970 2.560801 2.474494 1.775356 1.772070 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037310 1.444003 0.017208 2 6 0 -1.592135 1.098567 -0.365937 3 6 0 -0.688960 2.312762 -0.346228 4 6 0 0.641386 2.218330 -0.298537 5 6 0 1.362087 0.894167 -0.280288 6 1 0 1.519018 0.580483 -1.324701 7 6 0 2.759996 1.009477 0.362398 8 8 0 3.367926 -0.241924 0.613943 9 1 0 3.177530 -0.837728 -0.133181 10 1 0 3.389338 1.649499 -0.278273 11 1 0 2.676031 1.506155 1.337302 12 6 0 0.524570 -0.214964 0.415626 13 6 0 -0.992109 0.007958 0.573895 14 6 0 -1.582767 -1.362573 0.274041 15 8 0 -2.696624 -1.768148 0.433112 16 8 0 -0.601320 -2.177314 -0.305896 17 6 0 0.618554 -1.538983 -0.323170 18 8 0 1.574932 -2.024922 -0.870101 19 1 0 -1.257308 0.277333 1.600827 20 1 0 0.971343 -0.402963 1.400769 21 1 0 1.256555 3.116931 -0.310130 22 1 0 -1.168916 3.288900 -0.388807 23 1 0 -1.598650 0.692584 -1.391017 24 1 0 -3.673985 0.555694 0.013043 25 1 0 -3.076454 1.887347 1.019794 26 1 0 -3.453673 2.171767 -0.688141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9863900 0.6457327 0.4224813 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.1262086401 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000340 -0.000191 0.001239 Ang= 0.15 deg. 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. 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) = -689.178142834 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035364 0.000010546 -0.000005843 2 6 0.000022043 0.000083266 0.000030399 3 6 0.000006039 -0.000043815 -0.000087329 4 6 0.000141835 -0.000065237 0.000093237 5 6 -0.000706764 0.000139114 0.000217741 6 1 0.000132813 -0.000047777 -0.000044171 7 6 0.000336366 0.000248573 -0.000155011 8 8 -0.000421252 -0.000145126 -0.000124444 9 1 0.000140149 -0.000089403 0.000168472 10 1 -0.000059025 -0.000018202 -0.000007591 11 1 0.000233454 -0.000121388 -0.000051748 12 6 0.000130018 0.000039401 0.000092797 13 6 0.000097058 -0.000116920 -0.000090372 14 6 0.000044526 -0.000438615 0.000602789 15 8 -0.000138233 0.000088352 -0.000187176 16 8 -0.000176217 0.000259681 -0.000644087 17 6 0.000066594 -0.000059323 0.000708655 18 8 0.000187260 0.000128458 -0.000448777 19 1 0.000040703 0.000087526 0.000037767 20 1 -0.000017533 -0.000036069 -0.000057649 21 1 0.000013795 0.000087839 -0.000059210 22 1 0.000009215 0.000020756 0.000010332 23 1 -0.000049902 -0.000008074 -0.000006141 24 1 0.000001916 -0.000001358 0.000002572 25 1 -0.000012051 0.000005244 -0.000001538 26 1 0.000012558 -0.000007450 0.000006328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708655 RMS 0.000201612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501197 RMS 0.000091878 Search for a local minimum. Step number 10 out of a maximum of 156 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 6 7 8 9 10 DE= -1.54D-05 DEPred=-1.99D-05 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 1.7673D+00 1.5123D-01 Trust test= 7.72D-01 RLast= 5.04D-02 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00309 0.00322 0.00402 0.00593 0.01146 Eigenvalues --- 0.01148 0.01254 0.01486 0.01763 0.02136 Eigenvalues --- 0.03169 0.03279 0.03410 0.03829 0.04037 Eigenvalues --- 0.04594 0.04883 0.05041 0.05349 0.05404 Eigenvalues --- 0.05472 0.05600 0.05880 0.06042 0.06200 Eigenvalues --- 0.06521 0.07070 0.09968 0.11810 0.14740 Eigenvalues --- 0.14836 0.15942 0.15964 0.15992 0.15999 Eigenvalues --- 0.16001 0.16105 0.16633 0.17043 0.18023 Eigenvalues --- 0.20824 0.22968 0.23924 0.24932 0.26082 Eigenvalues --- 0.26249 0.26936 0.27830 0.28762 0.29101 Eigenvalues --- 0.29393 0.29718 0.30561 0.33207 0.33288 Eigenvalues --- 0.33437 0.33654 0.33840 0.34010 0.34039 Eigenvalues --- 0.34045 0.34389 0.35039 0.35109 0.37444 Eigenvalues --- 0.41548 0.44574 0.48816 0.53927 0.55092 Eigenvalues --- 1.03005 1.04177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.09466431D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27144 -0.18651 -0.07572 -0.09178 0.08256 Iteration 1 RMS(Cart)= 0.00203786 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89976 -0.00000 -0.00004 0.00003 -0.00001 2.89975 R2 2.06531 -0.00000 -0.00002 0.00002 0.00001 2.06532 R3 2.07291 -0.00000 -0.00000 -0.00001 -0.00001 2.07289 R4 2.07054 0.00001 0.00001 0.00001 0.00003 2.07056 R5 2.85991 -0.00002 -0.00018 0.00004 -0.00014 2.85977 R6 2.94745 -0.00010 -0.00026 -0.00015 -0.00041 2.94705 R7 2.08355 0.00003 0.00007 0.00004 0.00011 2.08366 R8 2.52193 0.00004 0.00001 0.00007 0.00008 2.52200 R9 2.05713 -0.00000 0.00001 -0.00000 0.00000 2.05713 R10 2.84913 0.00013 0.00032 0.00027 0.00059 2.84973 R11 2.05803 -0.00002 -0.00005 0.00001 -0.00004 2.05799 R12 2.08198 -0.00003 0.00006 -0.00007 -0.00001 2.08197 R13 2.91563 -0.00012 0.00041 -0.00064 -0.00023 2.91540 R14 2.93724 -0.00010 0.00042 -0.00115 -0.00073 2.93651 R15 2.67171 0.00014 -0.00000 0.00020 0.00019 2.67191 R16 2.08398 -0.00003 -0.00010 -0.00001 -0.00011 2.08387 R17 2.07369 0.00005 0.00004 -0.00010 -0.00006 2.07363 R18 1.84132 -0.00004 -0.00018 -0.00020 -0.00038 1.84095 R19 2.91230 0.00002 0.00019 -0.00011 0.00009 2.91239 R20 2.87069 -0.00005 0.00088 -0.00054 0.00034 2.87103 R21 2.07479 -0.00005 -0.00007 -0.00011 -0.00017 2.07462 R22 2.87657 0.00003 -0.00004 -0.00005 -0.00009 2.87648 R23 2.06792 0.00007 0.00014 0.00007 0.00021 2.06812 R24 2.26016 0.00024 0.00006 0.00017 0.00023 2.26039 R25 2.64789 -0.00039 -0.00050 -0.00031 -0.00082 2.64707 R26 2.60197 0.00037 0.00014 0.00081 0.00095 2.60292 R27 2.27548 -0.00050 -0.00024 -0.00043 -0.00067 2.27480 A1 1.94413 0.00000 0.00004 -0.00007 -0.00002 1.94411 A2 1.93136 0.00000 0.00003 0.00002 0.00004 1.93141 A3 1.92482 -0.00001 -0.00010 -0.00000 -0.00010 1.92472 A4 1.88725 -0.00000 -0.00001 -0.00005 -0.00005 1.88719 A5 1.89235 0.00001 -0.00001 0.00007 0.00006 1.89241 A6 1.88218 0.00001 0.00005 0.00003 0.00008 1.88225 A7 1.95864 0.00000 -0.00004 0.00026 0.00021 1.95885 A8 1.94901 -0.00000 0.00003 -0.00029 -0.00027 1.94875 A9 1.88543 -0.00002 -0.00005 -0.00011 -0.00016 1.88527 A10 1.90029 -0.00002 -0.00020 -0.00012 -0.00032 1.89997 A11 1.88710 0.00003 0.00024 0.00022 0.00046 1.88756 A12 1.88076 0.00000 0.00004 0.00005 0.00009 1.88085 A13 2.13957 -0.00003 -0.00003 -0.00030 -0.00033 2.13925 A14 2.04406 0.00003 0.00008 0.00022 0.00030 2.04436 A15 2.09944 -0.00000 -0.00005 0.00009 0.00004 2.09948 A16 2.14015 -0.00000 0.00046 -0.00037 0.00010 2.14025 A17 2.09939 -0.00004 -0.00041 0.00003 -0.00038 2.09901 A18 2.04293 0.00004 -0.00001 0.00035 0.00034 2.04327 A19 1.88249 -0.00002 -0.00040 -0.00012 -0.00052 1.88197 A20 1.95250 -0.00011 -0.00164 0.00023 -0.00142 1.95108 A21 1.95472 -0.00002 -0.00020 -0.00001 -0.00021 1.95452 A22 1.86199 0.00000 0.00019 -0.00009 0.00012 1.86211 A23 1.87341 0.00007 0.00031 0.00073 0.00105 1.87446 A24 1.93374 0.00008 0.00175 -0.00071 0.00107 1.93481 A25 1.97964 -0.00038 0.00079 -0.00221 -0.00142 1.97822 A26 1.89487 0.00011 -0.00048 -0.00006 -0.00055 1.89433 A27 1.91194 -0.00001 -0.00004 0.00101 0.00099 1.91293 A28 1.95160 0.00002 -0.00086 0.00066 -0.00020 1.95140 A29 1.84986 0.00034 0.00069 0.00081 0.00149 1.85135 A30 1.87246 -0.00007 -0.00011 -0.00006 -0.00017 1.87229 A31 1.89735 -0.00005 -0.00013 -0.00078 -0.00091 1.89644 A32 2.06354 -0.00004 -0.00031 -0.00011 -0.00042 2.06312 A33 1.95073 0.00006 0.00079 -0.00008 0.00071 1.95144 A34 1.88038 0.00003 0.00018 0.00014 0.00032 1.88069 A35 1.80998 -0.00000 -0.00079 0.00079 0.00001 1.80998 A36 1.91038 -0.00001 -0.00038 -0.00011 -0.00049 1.90989 A37 1.83585 -0.00004 0.00058 -0.00071 -0.00013 1.83572 A38 2.00188 0.00008 0.00041 0.00010 0.00052 2.00241 A39 1.94076 -0.00001 -0.00008 0.00015 0.00006 1.94083 A40 1.87561 -0.00003 0.00004 -0.00007 -0.00003 1.87558 A41 1.80432 -0.00004 0.00014 -0.00010 0.00004 1.80436 A42 1.95033 -0.00003 -0.00070 0.00001 -0.00070 1.94963 A43 1.88857 0.00003 0.00017 -0.00009 0.00008 1.88866 A44 2.26592 -0.00007 0.00010 -0.00032 -0.00024 2.26569 A45 1.91056 0.00016 0.00026 0.00027 0.00053 1.91109 A46 2.10620 -0.00009 -0.00030 0.00010 -0.00021 2.10599 A47 1.93497 -0.00008 -0.00025 0.00021 -0.00001 1.93496 A48 1.92106 -0.00003 0.00008 -0.00053 -0.00045 1.92061 A49 2.24180 -0.00003 0.00066 -0.00037 0.00026 2.24206 A50 2.12032 0.00006 -0.00067 0.00090 0.00020 2.12051 D1 -3.12686 0.00002 -0.00073 -0.00031 -0.00104 -3.12789 D2 -0.98749 -0.00001 -0.00100 -0.00049 -0.00149 -0.98898 D3 1.07767 -0.00002 -0.00096 -0.00067 -0.00163 1.07604 D4 -1.02682 0.00002 -0.00069 -0.00040 -0.00109 -1.02791 D5 1.11254 -0.00001 -0.00096 -0.00058 -0.00154 1.11101 D6 -3.10548 -0.00002 -0.00092 -0.00076 -0.00168 -3.10716 D7 1.05426 0.00002 -0.00068 -0.00035 -0.00103 1.05323 D8 -3.08956 -0.00001 -0.00095 -0.00053 -0.00148 -3.09103 D9 -1.02439 -0.00002 -0.00091 -0.00071 -0.00162 -1.02602 D10 2.82884 -0.00002 -0.00075 0.00040 -0.00036 2.82848 D11 -0.32930 0.00000 0.00036 0.00037 0.00073 -0.32856 D12 0.66213 -0.00000 -0.00061 0.00068 0.00006 0.66219 D13 -2.49601 0.00002 0.00050 0.00065 0.00115 -2.49485 D14 -1.37667 -0.00001 -0.00068 0.00056 -0.00012 -1.37679 D15 1.74838 0.00001 0.00043 0.00054 0.00097 1.74935 D16 -2.96226 -0.00003 -0.00039 0.00004 -0.00035 -2.96261 D17 1.28160 -0.00002 -0.00079 -0.00001 -0.00080 1.28080 D18 -0.78227 -0.00003 -0.00098 0.00006 -0.00092 -0.78319 D19 -0.78987 -0.00004 -0.00057 0.00008 -0.00048 -0.79035 D20 -2.82919 -0.00003 -0.00097 0.00004 -0.00094 -2.83013 D21 1.39012 -0.00004 -0.00116 0.00011 -0.00105 1.38907 D22 1.25297 -0.00001 -0.00037 0.00031 -0.00006 1.25291 D23 -0.78635 0.00000 -0.00077 0.00026 -0.00051 -0.78686 D24 -2.85023 -0.00001 -0.00096 0.00033 -0.00063 -2.85085 D25 0.01590 0.00001 0.00058 -0.00012 0.00046 0.01636 D26 3.11576 0.00004 0.00202 0.00045 0.00247 3.11823 D27 -3.10864 -0.00002 -0.00056 -0.00010 -0.00067 -3.10931 D28 -0.00878 0.00001 0.00087 0.00047 0.00135 -0.00744 D29 1.52455 0.00003 0.00040 -0.00064 -0.00023 1.52432 D30 -2.71620 -0.00005 -0.00054 -0.00069 -0.00121 -2.71741 D31 -0.53310 -0.00004 0.00039 -0.00145 -0.00106 -0.53416 D32 -1.57658 0.00001 -0.00099 -0.00119 -0.00217 -1.57875 D33 0.46586 -0.00007 -0.00193 -0.00123 -0.00315 0.46271 D34 2.64896 -0.00006 -0.00099 -0.00200 -0.00300 2.64596 D35 2.95643 0.00016 -0.00008 0.00127 0.00119 2.95762 D36 -1.14599 0.00000 -0.00101 0.00050 -0.00050 -1.14649 D37 0.89365 -0.00003 -0.00142 0.00096 -0.00046 0.89319 D38 -1.27200 0.00007 -0.00136 0.00120 -0.00015 -1.27216 D39 0.90876 -0.00009 -0.00229 0.00044 -0.00184 0.90691 D40 2.94840 -0.00011 -0.00270 0.00089 -0.00181 2.94659 D41 0.76177 0.00020 0.00009 0.00164 0.00172 0.76350 D42 2.94254 0.00004 -0.00084 0.00088 0.00003 2.94257 D43 -1.30101 0.00002 -0.00126 0.00134 0.00007 -1.30094 D44 0.32773 0.00004 -0.00145 0.00228 0.00084 0.32857 D45 2.42670 0.00005 -0.00210 0.00322 0.00113 2.42783 D46 -1.84796 0.00005 -0.00086 0.00240 0.00155 -1.84641 D47 -1.73532 0.00003 -0.00103 0.00197 0.00094 -1.73438 D48 0.36364 0.00004 -0.00168 0.00291 0.00123 0.36488 D49 2.37217 0.00004 -0.00044 0.00209 0.00165 2.37382 D50 2.52115 -0.00006 -0.00242 0.00204 -0.00037 2.52077 D51 -1.66307 -0.00005 -0.00307 0.00297 -0.00008 -1.66316 D52 0.34545 -0.00004 -0.00183 0.00215 0.00033 0.34579 D53 0.69112 0.00009 0.00314 0.00570 0.00885 0.69997 D54 -1.45878 0.00022 0.00386 0.00695 0.01081 -1.44796 D55 2.78949 0.00009 0.00405 0.00621 0.01024 2.79974 D56 0.32267 -0.00001 0.00144 -0.00161 -0.00017 0.32251 D57 2.43857 -0.00001 0.00167 -0.00144 0.00023 2.43880 D58 -1.81749 -0.00001 0.00163 -0.00160 0.00003 -1.81746 D59 -1.84758 -0.00005 0.00125 -0.00208 -0.00083 -1.84840 D60 0.26832 -0.00005 0.00148 -0.00191 -0.00043 0.26789 D61 2.29544 -0.00005 0.00144 -0.00207 -0.00063 2.29481 D62 2.48353 -0.00000 0.00112 -0.00161 -0.00049 2.48305 D63 -1.68376 -0.00000 0.00135 -0.00144 -0.00009 -1.68385 D64 0.34337 -0.00000 0.00131 -0.00160 -0.00029 0.34308 D65 -2.47683 0.00003 -0.00221 0.00064 -0.00158 -2.47841 D66 0.66146 0.00002 -0.00034 -0.00033 -0.00067 0.66079 D67 -0.23516 0.00001 -0.00266 0.00101 -0.00166 -0.23681 D68 2.90313 0.00000 -0.00079 0.00004 -0.00075 2.90238 D69 1.77068 -0.00002 -0.00318 0.00093 -0.00224 1.76843 D70 -1.37422 -0.00002 -0.00131 -0.00004 -0.00134 -1.37555 D71 -1.18021 0.00000 -0.00100 0.00088 -0.00012 -1.18033 D72 1.92651 0.00012 0.00048 0.00257 0.00304 1.92955 D73 2.94629 -0.00006 -0.00155 0.00074 -0.00082 2.94548 D74 -0.23017 0.00005 -0.00007 0.00243 0.00235 -0.22783 D75 0.87583 -0.00002 -0.00089 0.00082 -0.00007 0.87576 D76 -2.30063 0.00009 0.00059 0.00251 0.00309 -2.29754 D77 0.09037 -0.00006 -0.00176 -0.00185 -0.00361 0.08676 D78 -3.08236 0.00004 -0.00042 -0.00036 -0.00079 -3.08315 D79 0.09608 0.00004 0.00286 0.00047 0.00333 0.09941 D80 -3.04247 0.00004 0.00112 0.00136 0.00250 -3.03998 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.012005 0.001800 NO RMS Displacement 0.002037 0.001200 NO Predicted change in Energy=-5.417621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059784 0.171167 -0.037198 2 6 0 -0.018963 0.006802 1.486423 3 6 0 1.349648 -0.113928 2.120842 4 6 0 1.557329 0.083954 3.424233 5 6 0 0.443892 0.424832 4.382436 6 1 0 0.005366 -0.520488 4.740034 7 6 0 0.968058 1.169235 5.627922 8 8 0 -0.061494 1.711751 6.430944 9 1 0 -0.794655 1.071586 6.472203 10 1 0 1.615234 0.483465 6.199686 11 1 0 1.588838 2.018322 5.315207 12 6 0 -0.690801 1.231713 3.692421 13 6 0 -0.781520 1.191848 2.154440 14 6 0 -2.278153 1.101136 1.892037 15 8 0 -2.885048 1.223014 0.868519 16 8 0 -2.944037 0.791557 3.084898 17 6 0 -2.066156 0.772612 4.146130 18 8 0 -2.415207 0.426514 5.244970 19 1 0 -0.410581 2.117221 1.702987 20 1 0 -0.611072 2.274404 4.026624 21 1 0 2.554746 -0.034076 3.845230 22 1 0 2.176875 -0.387858 1.468402 23 1 0 -0.579854 -0.917896 1.701171 24 1 0 -0.934753 0.270855 -0.479275 25 1 0 0.641392 1.063096 -0.300725 26 1 0 0.553656 -0.696944 -0.487773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534484 0.000000 3 C 2.530250 1.513327 0.000000 4 C 3.772500 2.499151 1.334586 0.000000 5 C 4.443541 2.962410 2.495089 1.508010 0.000000 6 H 4.827349 3.296151 2.971961 2.122562 1.101730 7 C 5.823632 4.413329 3.753895 2.526127 1.542764 8 O 6.650186 5.230387 4.888907 3.782938 2.471429 9 H 6.626698 5.156885 4.993779 3.974590 2.513845 10 H 6.435501 5.011252 4.130906 2.804657 2.162840 11 H 5.865000 4.614197 3.848073 2.705282 2.172596 12 C 3.949455 2.611168 2.905864 2.538378 1.553933 13 C 2.559855 1.559510 2.499611 2.882710 2.655921 14 C 3.170607 2.542839 3.832711 4.253611 3.750867 15 O 3.255571 3.174180 4.613933 5.250129 4.905767 16 O 4.376678 3.424473 4.492776 4.569261 3.646389 17 C 4.730919 3.442601 4.068840 3.758328 2.545021 18 O 5.838843 4.477143 4.922030 4.383317 2.986371 19 H 2.652661 2.157344 2.872462 3.312029 3.282340 20 H 4.624750 3.456188 3.630505 3.140527 2.158812 21 H 4.619547 3.491364 2.105268 1.089041 2.225959 22 H 2.657333 2.231096 1.088586 2.105165 3.486444 23 H 2.148749 1.102625 2.132010 2.922362 3.168621 24 H 1.092920 2.184574 3.482406 4.634952 5.055750 25 H 1.096928 2.178468 2.784061 3.958911 4.730580 26 H 1.095694 2.172695 2.788975 4.113509 4.998937 6 7 8 9 10 6 H 0.000000 7 C 2.137823 0.000000 8 O 2.801167 1.413912 0.000000 9 H 2.484983 1.956912 0.974186 0.000000 10 H 2.393779 1.102738 2.091311 2.495539 0.000000 11 H 3.046926 1.097318 2.015553 2.813537 1.771662 12 C 2.156931 2.549879 2.850609 2.786326 3.487699 13 C 3.199466 3.889295 4.367748 4.319458 4.755024 14 C 3.994398 4.949683 5.088035 4.814516 5.839162 15 O 5.136431 6.123826 6.257147 5.982805 7.015754 16 O 3.627660 4.681250 4.511301 4.021454 5.530260 17 C 2.513172 3.399923 3.181356 2.667718 4.225320 18 O 2.647819 3.484935 2.932291 2.132700 4.142364 19 H 4.044030 4.266666 4.758135 4.897580 5.195516 20 H 2.949639 2.505835 2.529697 2.731544 3.589721 21 H 2.745288 2.672737 4.071676 4.397950 2.587275 22 H 3.928946 4.602975 5.834850 5.999833 4.843520 23 H 3.120113 4.708665 5.436405 5.173677 5.197967 24 H 5.362018 6.459538 7.112657 6.998846 7.152353 25 H 5.321797 5.938588 6.799277 6.923500 6.598460 26 H 5.259442 6.407502 7.351794 7.306635 6.873312 11 12 13 14 15 11 H 0.000000 12 C 2.906706 0.000000 13 C 4.036348 1.541170 0.000000 14 C 5.245278 2.403772 1.522168 0.000000 15 O 6.357767 3.576202 2.465643 1.196146 0.000000 16 O 5.198671 2.374846 2.387984 1.400770 2.258754 17 C 4.034540 1.519285 2.406840 2.287751 3.408252 18 O 4.309427 2.456080 3.578554 3.422872 4.473084 19 H 4.129842 2.195563 1.094404 2.134478 2.760241 20 H 2.562348 1.097840 2.169345 2.951640 4.031131 21 H 2.702988 3.486997 3.936030 5.334847 6.327120 22 H 4.575302 3.974021 3.423189 4.716339 5.345825 23 H 5.136717 2.932270 2.167289 2.645212 3.254340 24 H 6.557299 4.287868 2.794309 2.849072 2.554761 25 H 5.774842 4.212883 2.840614 3.651492 3.718667 26 H 6.489903 4.768901 3.511626 4.112874 4.165388 16 17 18 19 20 16 O 0.000000 17 C 1.377406 0.000000 18 O 2.253626 1.203773 0.000000 19 H 3.175761 3.243124 4.407115 0.000000 20 H 2.920344 2.094500 2.855515 2.337562 0.000000 21 H 5.612164 4.700428 5.183806 4.243872 3.922294 22 H 5.497983 5.149780 6.001073 3.609070 4.626532 23 H 3.228977 3.323362 4.211231 3.039834 3.949619 24 H 4.124521 4.788131 5.914638 2.906216 4.941873 25 H 4.938772 5.214375 6.364178 2.496535 4.664963 26 H 5.216653 5.522324 6.552911 3.694416 5.528588 21 22 23 24 25 21 H 0.000000 22 H 2.432542 0.000000 23 H 3.899211 2.816856 0.000000 24 H 5.565154 3.729555 2.508670 0.000000 25 H 4.696132 2.755502 3.069749 1.773065 0.000000 26 H 4.818576 2.560663 2.474902 1.775407 1.772125 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036797 1.444605 0.016187 2 6 0 -1.591508 1.099393 -0.366711 3 6 0 -0.688052 2.313266 -0.345743 4 6 0 0.642246 2.217998 -0.297282 5 6 0 1.362443 0.893193 -0.279942 6 1 0 1.519427 0.580890 -1.324755 7 6 0 2.760234 1.009641 0.362508 8 8 0 3.368243 -0.242256 0.611955 9 1 0 3.184034 -0.833551 -0.140026 10 1 0 3.388663 1.649703 -0.278918 11 1 0 2.677143 1.506673 1.337271 12 6 0 0.524539 -0.215407 0.415492 13 6 0 -0.992123 0.008560 0.572912 14 6 0 -1.583564 -1.361605 0.273174 15 8 0 -2.697792 -1.766378 0.432608 16 8 0 -0.602343 -2.178490 -0.303074 17 6 0 0.618074 -1.540168 -0.322402 18 8 0 1.573775 -2.026856 -0.869065 19 1 0 -1.256991 0.278194 1.599977 20 1 0 0.970174 -0.403252 1.401077 21 1 0 1.257536 3.116529 -0.305660 22 1 0 -1.167468 3.289728 -0.386988 23 1 0 -1.597922 0.693692 -1.391966 24 1 0 -3.673743 0.556497 0.010023 25 1 0 -3.076455 1.886098 1.019562 26 1 0 -3.452410 2.173785 -0.688162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9863369 0.6457557 0.4223838 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.1009406596 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000077 0.000002 0.000163 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.178149226 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013727 -0.000029835 -0.000019932 2 6 0.000001673 0.000032552 0.000013985 3 6 0.000018888 -0.000025024 -0.000031436 4 6 0.000084378 -0.000009278 -0.000030394 5 6 -0.000196160 0.000029957 0.000027206 6 1 0.000036250 0.000001316 -0.000033194 7 6 0.000028726 -0.000005164 -0.000018408 8 8 -0.000097901 0.000030431 -0.000067950 9 1 -0.000024849 -0.000024039 0.000086205 10 1 0.000023671 -0.000001705 0.000013222 11 1 0.000056335 -0.000032615 -0.000024200 12 6 0.000025373 -0.000056885 0.000044674 13 6 0.000078134 -0.000110781 -0.000086896 14 6 -0.000132458 0.000013614 0.000495703 15 8 -0.000047231 -0.000042164 -0.000170915 16 8 -0.000058602 0.000059491 -0.000442178 17 6 0.000202850 0.000155685 0.000366609 18 8 0.000044524 -0.000057077 -0.000153922 19 1 -0.000021553 0.000021501 0.000011916 20 1 -0.000017299 0.000000557 0.000005818 21 1 -0.000006680 0.000012170 0.000000152 22 1 0.000004259 0.000020723 0.000005409 23 1 -0.000012414 0.000009159 0.000005468 24 1 0.000013614 0.000003955 0.000008807 25 1 0.000000624 0.000002648 -0.000003106 26 1 0.000009573 0.000000809 -0.000002644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495703 RMS 0.000104286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278189 RMS 0.000043852 Search for a local minimum. Step number 11 out of a maximum of 156 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 6 7 8 9 10 11 DE= -6.39D-06 DEPred=-5.42D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 1.7673D+00 6.5089D-02 Trust test= 1.18D+00 RLast= 2.17D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00319 0.00327 0.00361 0.00557 0.00978 Eigenvalues --- 0.01160 0.01237 0.01489 0.01762 0.02161 Eigenvalues --- 0.03275 0.03330 0.03624 0.03892 0.04090 Eigenvalues --- 0.04589 0.04918 0.05090 0.05346 0.05467 Eigenvalues --- 0.05598 0.05680 0.05919 0.06004 0.06227 Eigenvalues --- 0.06484 0.07090 0.10211 0.11832 0.14442 Eigenvalues --- 0.14958 0.15946 0.15970 0.15979 0.15999 Eigenvalues --- 0.16001 0.16365 0.16659 0.17103 0.18253 Eigenvalues --- 0.20786 0.22793 0.23917 0.25079 0.25965 Eigenvalues --- 0.26290 0.26796 0.27932 0.28766 0.29105 Eigenvalues --- 0.29379 0.29709 0.30710 0.33205 0.33281 Eigenvalues --- 0.33453 0.33672 0.33845 0.34010 0.34038 Eigenvalues --- 0.34045 0.34393 0.35039 0.35107 0.38081 Eigenvalues --- 0.41763 0.44188 0.48209 0.54170 0.55106 Eigenvalues --- 1.01830 1.04317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.87472620D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57969 -0.35197 -0.29765 0.03383 0.04068 RFO-DIIS coefs: -0.00459 Iteration 1 RMS(Cart)= 0.00138802 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89975 0.00001 -0.00004 0.00011 0.00007 2.89982 R2 2.06532 -0.00002 -0.00000 -0.00006 -0.00006 2.06526 R3 2.07289 0.00000 -0.00001 0.00002 0.00001 2.07290 R4 2.07056 0.00001 0.00001 0.00001 0.00002 2.07058 R5 2.85977 0.00002 -0.00011 0.00012 0.00001 2.85978 R6 2.94705 0.00001 -0.00026 0.00022 -0.00004 2.94701 R7 2.08366 -0.00000 0.00008 -0.00006 0.00002 2.08368 R8 2.52200 0.00001 0.00002 0.00002 0.00004 2.52204 R9 2.05713 -0.00001 0.00001 -0.00002 -0.00001 2.05712 R10 2.84973 0.00008 0.00044 -0.00003 0.00041 2.85013 R11 2.05799 -0.00001 -0.00001 -0.00002 -0.00003 2.05796 R12 2.08197 -0.00003 0.00000 -0.00007 -0.00006 2.08191 R13 2.91540 -0.00003 0.00025 -0.00019 0.00005 2.91546 R14 2.93651 -0.00010 -0.00027 -0.00030 -0.00057 2.93594 R15 2.67191 0.00010 -0.00015 0.00041 0.00026 2.67217 R16 2.08387 0.00002 -0.00005 0.00010 0.00004 2.08392 R17 2.07363 0.00001 -0.00013 0.00010 -0.00003 2.07360 R18 1.84095 0.00004 -0.00033 0.00028 -0.00005 1.84090 R19 2.91239 0.00002 0.00018 -0.00004 0.00014 2.91253 R20 2.87103 -0.00010 0.00066 -0.00066 0.00000 2.87103 R21 2.07462 0.00000 -0.00016 0.00013 -0.00003 2.07459 R22 2.87648 0.00006 -0.00014 0.00029 0.00015 2.87663 R23 2.06812 0.00001 0.00015 -0.00007 0.00008 2.06820 R24 2.26039 0.00017 0.00014 0.00009 0.00023 2.26061 R25 2.64707 -0.00028 -0.00059 -0.00027 -0.00086 2.64621 R26 2.60292 0.00025 0.00076 0.00009 0.00085 2.60377 R27 2.27480 -0.00014 -0.00056 0.00020 -0.00036 2.27444 A1 1.94411 -0.00000 -0.00006 0.00003 -0.00003 1.94407 A2 1.93141 0.00000 0.00004 -0.00004 0.00000 1.93141 A3 1.92472 0.00000 -0.00011 0.00011 -0.00000 1.92472 A4 1.88719 -0.00000 -0.00002 -0.00001 -0.00003 1.88716 A5 1.89241 0.00000 0.00008 0.00002 0.00010 1.89251 A6 1.88225 -0.00000 0.00008 -0.00011 -0.00003 1.88222 A7 1.95885 -0.00002 0.00013 -0.00016 -0.00003 1.95882 A8 1.94875 0.00002 -0.00025 0.00042 0.00016 1.94891 A9 1.88527 -0.00000 -0.00015 0.00008 -0.00007 1.88520 A10 1.89997 0.00000 -0.00017 0.00001 -0.00016 1.89981 A11 1.88756 0.00001 0.00043 -0.00024 0.00019 1.88775 A12 1.88085 -0.00001 0.00004 -0.00012 -0.00008 1.88076 A13 2.13925 -0.00002 -0.00026 -0.00001 -0.00026 2.13898 A14 2.04436 0.00002 0.00022 0.00000 0.00021 2.04457 A15 2.09948 0.00000 0.00005 0.00001 0.00006 2.09953 A16 2.14025 -0.00002 0.00003 -0.00018 -0.00014 2.14012 A17 2.09901 0.00001 -0.00028 0.00030 0.00002 2.09903 A18 2.04327 0.00000 0.00030 -0.00015 0.00015 2.04342 A19 1.88197 -0.00001 -0.00035 0.00020 -0.00015 1.88182 A20 1.95108 0.00001 -0.00130 0.00068 -0.00062 1.95045 A21 1.95452 0.00002 -0.00014 -0.00004 -0.00017 1.95434 A22 1.86211 0.00002 0.00003 0.00033 0.00037 1.86248 A23 1.87446 0.00002 0.00022 0.00018 0.00041 1.87486 A24 1.93481 -0.00005 0.00154 -0.00130 0.00024 1.93505 A25 1.97822 -0.00005 0.00013 -0.00016 -0.00004 1.97819 A26 1.89433 0.00005 -0.00062 0.00064 0.00002 1.89435 A27 1.91293 -0.00004 0.00071 -0.00091 -0.00020 1.91274 A28 1.95140 0.00001 -0.00030 0.00052 0.00022 1.95162 A29 1.85135 0.00006 0.00010 0.00016 0.00026 1.85161 A30 1.87229 -0.00002 0.00003 -0.00032 -0.00029 1.87200 A31 1.89644 0.00009 -0.00072 0.00114 0.00042 1.89686 A32 2.06312 -0.00001 -0.00044 0.00022 -0.00022 2.06291 A33 1.95144 -0.00000 0.00050 -0.00058 -0.00008 1.95136 A34 1.88069 0.00000 0.00034 -0.00010 0.00025 1.88094 A35 1.80998 0.00001 -0.00018 0.00014 -0.00005 1.80994 A36 1.90989 0.00002 -0.00036 0.00039 0.00003 1.90992 A37 1.83572 -0.00002 0.00018 -0.00009 0.00009 1.83581 A38 2.00241 0.00001 0.00042 -0.00025 0.00017 2.00258 A39 1.94083 0.00003 0.00006 0.00047 0.00052 1.94135 A40 1.87558 -0.00000 -0.00008 0.00009 0.00001 1.87559 A41 1.80436 -0.00003 0.00021 -0.00026 -0.00005 1.80431 A42 1.94963 0.00000 -0.00062 0.00017 -0.00045 1.94917 A43 1.88866 -0.00000 -0.00001 -0.00021 -0.00022 1.88844 A44 2.26569 -0.00008 -0.00013 -0.00024 -0.00037 2.26532 A45 1.91109 0.00007 0.00038 0.00003 0.00042 1.91151 A46 2.10599 0.00001 -0.00023 0.00016 -0.00006 2.10592 A47 1.93496 -0.00002 0.00001 -0.00011 -0.00010 1.93486 A48 1.92061 -0.00002 -0.00028 0.00009 -0.00018 1.92043 A49 2.24206 0.00003 0.00058 -0.00012 0.00047 2.24253 A50 2.12051 -0.00001 -0.00034 0.00003 -0.00029 2.12022 D1 -3.12789 -0.00000 -0.00095 0.00039 -0.00056 -3.12845 D2 -0.98898 0.00001 -0.00127 0.00059 -0.00067 -0.98965 D3 1.07604 0.00000 -0.00146 0.00074 -0.00073 1.07532 D4 -1.02791 -0.00000 -0.00099 0.00037 -0.00062 -1.02853 D5 1.11101 0.00000 -0.00131 0.00057 -0.00074 1.11027 D6 -3.10716 -0.00000 -0.00150 0.00072 -0.00079 -3.10795 D7 1.05323 -0.00001 -0.00094 0.00028 -0.00066 1.05257 D8 -3.09103 0.00000 -0.00126 0.00048 -0.00078 -3.09181 D9 -1.02602 -0.00000 -0.00145 0.00062 -0.00083 -1.02684 D10 2.82848 0.00002 -0.00002 0.00061 0.00059 2.82907 D11 -0.32856 0.00002 0.00043 0.00082 0.00125 -0.32731 D12 0.66219 -0.00000 0.00034 0.00018 0.00052 0.66271 D13 -2.49485 0.00000 0.00079 0.00039 0.00118 -2.49367 D14 -1.37679 0.00001 0.00015 0.00045 0.00060 -1.37619 D15 1.74935 0.00001 0.00060 0.00066 0.00126 1.75061 D16 -2.96261 -0.00000 -0.00004 -0.00001 -0.00005 -2.96266 D17 1.28080 0.00001 -0.00063 0.00016 -0.00047 1.28033 D18 -0.78319 0.00000 -0.00061 0.00010 -0.00051 -0.78370 D19 -0.79035 -0.00001 -0.00017 0.00008 -0.00009 -0.79045 D20 -2.83013 0.00001 -0.00077 0.00025 -0.00052 -2.83064 D21 1.38907 -0.00000 -0.00074 0.00019 -0.00056 1.38851 D22 1.25291 -0.00001 0.00027 -0.00027 0.00000 1.25291 D23 -0.78686 0.00001 -0.00033 -0.00010 -0.00042 -0.78728 D24 -2.85085 0.00000 -0.00030 -0.00016 -0.00046 -2.85132 D25 0.01636 0.00000 0.00003 0.00008 0.00011 0.01647 D26 3.11823 0.00000 0.00152 -0.00065 0.00087 3.11910 D27 -3.10931 -0.00000 -0.00044 -0.00013 -0.00057 -3.10988 D28 -0.00744 0.00000 0.00105 -0.00086 0.00019 -0.00725 D29 1.52432 0.00000 -0.00092 -0.00015 -0.00107 1.52324 D30 -2.71741 0.00002 -0.00183 0.00076 -0.00107 -2.71848 D31 -0.53416 -0.00003 -0.00090 -0.00048 -0.00138 -0.53554 D32 -1.57875 -0.00000 -0.00236 0.00055 -0.00181 -1.58055 D33 0.46271 0.00002 -0.00327 0.00146 -0.00181 0.46090 D34 2.64596 -0.00003 -0.00233 0.00022 -0.00211 2.64385 D35 2.95762 -0.00001 -0.00207 -0.00096 -0.00302 2.95460 D36 -1.14649 0.00000 -0.00283 0.00009 -0.00274 -1.14923 D37 0.89319 -0.00002 -0.00275 -0.00044 -0.00319 0.88999 D38 -1.27216 -0.00001 -0.00318 -0.00014 -0.00332 -1.27548 D39 0.90691 0.00000 -0.00395 0.00090 -0.00304 0.90387 D40 2.94659 -0.00002 -0.00387 0.00038 -0.00349 2.94310 D41 0.76350 -0.00000 -0.00209 -0.00041 -0.00250 0.76099 D42 2.94257 0.00001 -0.00285 0.00063 -0.00222 2.94035 D43 -1.30094 -0.00001 -0.00277 0.00010 -0.00267 -1.30361 D44 0.32857 0.00003 0.00118 0.00065 0.00183 0.33040 D45 2.42783 0.00003 0.00101 0.00052 0.00153 2.42936 D46 -1.84641 0.00001 0.00171 0.00003 0.00174 -1.84467 D47 -1.73438 0.00002 0.00154 0.00032 0.00186 -1.73252 D48 0.36488 0.00002 0.00138 0.00018 0.00156 0.36643 D49 2.37382 -0.00000 0.00207 -0.00030 0.00177 2.37559 D50 2.52077 0.00002 0.00055 0.00051 0.00106 2.52183 D51 -1.66316 0.00001 0.00039 0.00037 0.00076 -1.66240 D52 0.34579 -0.00001 0.00108 -0.00011 0.00097 0.34675 D53 0.69997 0.00007 0.00541 0.00156 0.00696 0.70693 D54 -1.44796 0.00003 0.00636 0.00043 0.00679 -1.44118 D55 2.79974 0.00002 0.00642 0.00045 0.00687 2.80660 D56 0.32251 -0.00002 -0.00073 -0.00045 -0.00118 0.32132 D57 2.43880 0.00000 -0.00028 -0.00019 -0.00048 2.43833 D58 -1.81746 -0.00002 -0.00045 -0.00051 -0.00097 -1.81843 D59 -1.84840 -0.00001 -0.00095 0.00005 -0.00090 -1.84930 D60 0.26789 0.00001 -0.00050 0.00031 -0.00019 0.26770 D61 2.29481 -0.00002 -0.00067 -0.00001 -0.00068 2.29413 D62 2.48305 -0.00000 -0.00092 -0.00007 -0.00099 2.48206 D63 -1.68385 0.00002 -0.00047 0.00019 -0.00028 -1.68412 D64 0.34308 -0.00001 -0.00064 -0.00013 -0.00077 0.34231 D65 -2.47841 0.00000 -0.00039 -0.00034 -0.00073 -2.47914 D66 0.66079 -0.00005 -0.00121 -0.00079 -0.00200 0.65879 D67 -0.23681 -0.00000 -0.00075 -0.00033 -0.00108 -0.23789 D68 2.90238 -0.00005 -0.00157 -0.00078 -0.00235 2.90003 D69 1.76843 0.00001 -0.00115 0.00013 -0.00103 1.76740 D70 -1.37555 -0.00004 -0.00197 -0.00033 -0.00230 -1.37786 D71 -1.18033 0.00003 0.00098 0.00129 0.00228 -1.17805 D72 1.92955 -0.00001 0.00224 -0.00043 0.00181 1.93135 D73 2.94548 0.00003 0.00031 0.00151 0.00182 2.94729 D74 -0.22783 -0.00001 0.00157 -0.00022 0.00134 -0.22648 D75 0.87576 0.00004 0.00092 0.00154 0.00246 0.87822 D76 -2.29754 -0.00000 0.00217 -0.00019 0.00198 -2.29556 D77 0.08676 0.00001 -0.00222 0.00008 -0.00215 0.08461 D78 -3.08315 -0.00002 -0.00111 -0.00147 -0.00258 -3.08573 D79 0.09941 -0.00000 0.00189 0.00015 0.00204 0.10146 D80 -3.03998 0.00004 0.00265 0.00057 0.00321 -3.03677 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006415 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-1.436893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059594 0.170543 -0.037356 2 6 0 -0.018764 0.006713 1.486379 3 6 0 1.350062 -0.113043 2.120527 4 6 0 1.557490 0.084872 3.423973 5 6 0 0.443383 0.424627 4.382138 6 1 0 0.005086 -0.521191 4.738594 7 6 0 0.967710 1.168025 5.628193 8 8 0 -0.061723 1.713272 6.429761 9 1 0 -0.794047 1.072500 6.475598 10 1 0 1.612683 0.480888 6.200847 11 1 0 1.591087 2.015353 5.315930 12 6 0 -0.690678 1.232021 3.692359 13 6 0 -0.781630 1.191569 2.154331 14 6 0 -2.278417 1.101170 1.892234 15 8 0 -2.885007 1.221253 0.868183 16 8 0 -2.944622 0.794094 3.085027 17 6 0 -2.066208 0.773747 4.146376 18 8 0 -2.415254 0.426120 5.244526 19 1 0 -0.410842 2.117068 1.702916 20 1 0 -0.610322 2.274783 4.026147 21 1 0 2.555106 -0.031581 3.844892 22 1 0 2.177634 -0.385597 1.467959 23 1 0 -0.579284 -0.918134 1.701514 24 1 0 -0.935099 0.268964 -0.479290 25 1 0 0.640142 1.063035 -0.301330 26 1 0 0.554444 -0.697176 -0.487639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534519 0.000000 3 C 2.530255 1.513331 0.000000 4 C 3.772510 2.498991 1.334604 0.000000 5 C 4.443398 2.962035 2.495203 1.508226 0.000000 6 H 4.826093 3.294868 2.971502 2.122616 1.101698 7 C 5.823924 4.413208 3.753805 2.525796 1.542793 8 O 6.649687 5.229839 4.888564 3.782631 2.471537 9 H 6.630294 5.160355 4.996934 3.977128 2.516654 10 H 6.436115 5.011254 4.131674 2.805513 2.162898 11 H 5.865702 4.614295 3.846916 2.703217 2.172463 12 C 3.949736 2.611359 2.905938 2.538157 1.553633 13 C 2.560009 1.559490 2.499453 2.882403 2.655556 14 C 3.171069 2.543342 3.833052 4.253618 3.750404 15 O 3.254944 3.173739 4.613515 5.249686 4.905168 16 O 4.377602 3.425827 4.494159 4.570217 3.646585 17 C 4.731438 3.443248 4.069565 3.758670 2.544704 18 O 5.838533 4.476911 4.922161 4.383327 2.985887 19 H 2.653076 2.157362 2.872033 3.311523 3.282116 20 H 4.624788 3.456082 3.629904 3.139701 2.158726 21 H 4.619555 3.491255 2.105280 1.089024 2.226237 22 H 2.657322 2.231235 1.088580 2.105211 3.486621 23 H 2.148732 1.102636 2.132163 2.922104 3.167744 24 H 1.092889 2.184560 3.482376 4.634906 5.055485 25 H 1.096932 2.178503 2.784338 3.959319 4.730872 26 H 1.095705 2.172734 2.788682 4.113199 4.998550 6 7 8 9 10 6 H 0.000000 7 C 2.138102 0.000000 8 O 2.803093 1.414050 0.000000 9 H 2.489105 1.957295 0.974160 0.000000 10 H 2.393055 1.102761 2.091604 2.493560 0.000000 11 H 3.046764 1.097302 2.015850 2.814722 1.771476 12 C 2.156953 2.549863 2.849659 2.789722 3.487433 13 C 3.198575 3.889532 4.366892 4.322924 4.755217 14 C 3.993521 4.949667 5.086999 4.817821 5.838627 15 O 5.135059 6.124047 6.256530 5.986430 7.015316 16 O 3.628365 4.681224 4.510348 4.024730 5.529508 17 C 2.513532 3.399396 3.180332 2.670753 4.223844 18 O 2.647907 3.484547 2.932687 2.135804 4.140269 19 H 4.043359 4.267187 4.756890 4.900659 5.196453 20 H 2.950216 2.506321 2.528561 2.734785 3.590144 21 H 2.746093 2.671899 4.071100 4.399594 2.588688 22 H 3.928792 4.602739 5.834334 6.002781 4.844605 23 H 3.118158 4.707872 5.435852 5.176932 5.196728 24 H 5.360468 6.459903 7.112229 7.002573 7.152646 25 H 5.321081 5.939492 6.798750 6.927029 6.600230 26 H 5.257973 6.407274 7.351214 7.310051 6.873394 11 12 13 14 15 11 H 0.000000 12 C 2.907928 0.000000 13 C 4.037835 1.541246 0.000000 14 C 5.246950 2.403849 1.522248 0.000000 15 O 6.359911 3.576474 2.465614 1.196266 0.000000 16 O 5.200101 2.375056 2.388036 1.400314 2.258411 17 C 4.035498 1.519286 2.406857 2.287662 3.408408 18 O 4.310629 2.456188 3.578259 3.422320 4.472726 19 H 4.131820 2.195336 1.094444 2.134415 2.760572 20 H 2.564575 1.097827 2.169422 2.951863 4.031979 21 H 2.698744 3.486413 3.935467 5.334693 6.326549 22 H 4.573344 3.973897 3.422835 4.716659 5.345281 23 H 5.136133 2.932412 2.167218 2.645943 3.253886 24 H 6.558664 4.288342 2.794766 2.849771 2.554345 25 H 5.776228 4.212979 2.840463 3.651186 3.717454 26 H 6.489519 4.769121 3.511760 4.113751 4.165146 16 17 18 19 20 16 O 0.000000 17 C 1.377856 0.000000 18 O 2.253679 1.203582 0.000000 19 H 3.174986 3.242723 4.406810 0.000000 20 H 2.920120 2.094557 2.856533 2.337107 0.000000 21 H 5.613033 4.700637 5.183912 4.242829 3.920727 22 H 5.499462 5.150553 6.001330 3.608149 4.625434 23 H 3.231200 3.324268 4.210788 3.039872 3.949632 24 H 4.125325 4.788633 5.914189 2.907294 4.942444 25 H 4.938651 5.214414 6.363774 2.496508 4.664659 26 H 5.218361 5.523181 6.552756 3.694628 5.528424 21 22 23 24 25 21 H 0.000000 22 H 2.432617 0.000000 23 H 3.899289 2.817577 0.000000 24 H 5.565107 3.729522 2.508328 0.000000 25 H 4.696427 2.755503 3.069757 1.773021 0.000000 26 H 4.818350 2.560506 2.475187 1.775453 1.772117 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037094 1.444259 0.015832 2 6 0 -1.591562 1.099497 -0.366693 3 6 0 -0.688379 2.313561 -0.344783 4 6 0 0.641939 2.218204 -0.296514 5 6 0 1.362015 0.893070 -0.280509 6 1 0 1.517796 0.581357 -1.325643 7 6 0 2.760361 1.009914 0.360729 8 8 0 3.367453 -0.242029 0.612947 9 1 0 3.187789 -0.833309 -0.140111 10 1 0 3.388869 1.648044 -0.282582 11 1 0 2.678165 1.509650 1.334166 12 6 0 0.524764 -0.215197 0.415574 13 6 0 -0.992061 0.008465 0.572592 14 6 0 -1.583069 -1.362035 0.273130 15 8 0 -2.697853 -1.766217 0.431068 16 8 0 -0.601703 -2.179548 -0.300869 17 6 0 0.618719 -1.540310 -0.321634 18 8 0 1.573591 -2.026426 -0.869832 19 1 0 -1.256815 0.277859 1.599793 20 1 0 0.970293 -0.402340 1.401325 21 1 0 1.257237 3.116723 -0.303363 22 1 0 -1.167840 3.290057 -0.384518 23 1 0 -1.597614 0.694133 -1.392095 24 1 0 -3.673947 0.556132 0.008443 25 1 0 -3.077289 1.884680 1.019661 26 1 0 -3.452357 2.174214 -0.687937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9862714 0.6458407 0.4223773 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.0969632840 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000001 -0.000053 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.178150988 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004372 -0.000016313 0.000001915 2 6 -0.000026847 0.000013283 -0.000003400 3 6 0.000009560 0.000001792 0.000013872 4 6 0.000025440 0.000011556 -0.000039220 5 6 0.000026174 -0.000049321 -0.000010245 6 1 -0.000003566 0.000017352 -0.000026052 7 6 -0.000070493 -0.000061078 0.000034860 8 8 0.000041571 0.000076221 -0.000034926 9 1 0.000015409 -0.000047102 -0.000015766 10 1 -0.000000745 0.000014745 0.000020297 11 1 -0.000025115 0.000021855 0.000016367 12 6 -0.000058672 -0.000053682 0.000005067 13 6 0.000052502 -0.000017270 -0.000063054 14 6 -0.000152558 -0.000013484 0.000249432 15 8 0.000009774 -0.000006638 -0.000105929 16 8 0.000044116 0.000037369 -0.000220799 17 6 0.000159084 0.000096836 0.000087305 18 8 -0.000013009 -0.000035804 0.000052203 19 1 -0.000023119 -0.000003964 -0.000004047 20 1 -0.000008211 -0.000000014 0.000011443 21 1 -0.000003931 -0.000013742 0.000016627 22 1 -0.000000385 0.000010309 0.000000217 23 1 0.000003158 0.000009066 0.000009079 24 1 -0.000000121 0.000004744 0.000002831 25 1 0.000003335 0.000001608 -0.000001460 26 1 0.000001023 0.000001675 0.000003384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249432 RMS 0.000055699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149583 RMS 0.000026815 Search for a local minimum. Step number 12 out of a maximum of 156 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 6 7 8 9 10 11 12 DE= -1.76D-06 DEPred=-1.44D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 1.7673D+00 5.5726D-02 Trust test= 1.23D+00 RLast= 1.86D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00281 0.00322 0.00359 0.00533 0.00922 Eigenvalues --- 0.01160 0.01232 0.01481 0.01764 0.02166 Eigenvalues --- 0.03284 0.03329 0.03566 0.03881 0.04077 Eigenvalues --- 0.04590 0.04881 0.05132 0.05343 0.05468 Eigenvalues --- 0.05596 0.05626 0.05920 0.06115 0.06266 Eigenvalues --- 0.06594 0.07071 0.10251 0.12009 0.14307 Eigenvalues --- 0.14945 0.15960 0.15972 0.15998 0.15999 Eigenvalues --- 0.16002 0.16636 0.17087 0.17544 0.18442 Eigenvalues --- 0.20774 0.22621 0.23904 0.25018 0.26155 Eigenvalues --- 0.26364 0.26901 0.28011 0.28997 0.29111 Eigenvalues --- 0.29424 0.29757 0.30687 0.33210 0.33271 Eigenvalues --- 0.33457 0.33669 0.33854 0.34010 0.34044 Eigenvalues --- 0.34060 0.34394 0.35039 0.35109 0.38188 Eigenvalues --- 0.41663 0.42913 0.46400 0.54058 0.55115 Eigenvalues --- 1.02496 1.04870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-8.80195651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34848 -0.09277 -0.27281 -0.04834 0.03467 RFO-DIIS coefs: 0.07082 -0.04006 Iteration 1 RMS(Cart)= 0.00128414 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89982 -0.00001 0.00001 -0.00002 -0.00001 2.89981 R2 2.06526 -0.00000 -0.00002 -0.00000 -0.00002 2.06524 R3 2.07290 0.00000 0.00000 0.00002 0.00002 2.07292 R4 2.07058 -0.00000 0.00001 -0.00001 -0.00000 2.07058 R5 2.85978 0.00003 0.00004 0.00004 0.00008 2.85986 R6 2.94701 -0.00001 -0.00003 -0.00006 -0.00009 2.94692 R7 2.08368 -0.00001 0.00001 -0.00004 -0.00002 2.08366 R8 2.52204 -0.00001 0.00002 -0.00002 -0.00000 2.52204 R9 2.05712 -0.00000 -0.00000 -0.00001 -0.00001 2.05710 R10 2.85013 0.00001 0.00024 -0.00011 0.00013 2.85027 R11 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R12 2.08191 -0.00002 -0.00005 -0.00001 -0.00007 2.08184 R13 2.91546 0.00001 -0.00005 0.00022 0.00017 2.91563 R14 2.93594 -0.00002 -0.00047 0.00036 -0.00011 2.93583 R15 2.67217 -0.00006 -0.00001 -0.00012 -0.00013 2.67204 R16 2.08392 0.00000 0.00004 -0.00003 0.00002 2.08393 R17 2.07360 -0.00000 -0.00007 0.00005 -0.00002 2.07358 R18 1.84090 0.00002 -0.00009 0.00010 0.00001 1.84091 R19 2.91253 0.00002 0.00008 0.00007 0.00015 2.91268 R20 2.87103 -0.00009 -0.00007 -0.00010 -0.00018 2.87086 R21 2.07459 0.00000 -0.00005 0.00006 0.00000 2.07459 R22 2.87663 0.00003 0.00002 0.00013 0.00015 2.87678 R23 2.06820 -0.00001 0.00004 -0.00003 0.00000 2.06820 R24 2.26061 0.00009 0.00013 0.00003 0.00016 2.26077 R25 2.64621 -0.00015 -0.00040 -0.00025 -0.00064 2.64557 R26 2.60377 0.00012 0.00060 -0.00004 0.00056 2.60433 R27 2.27444 0.00006 -0.00028 0.00021 -0.00007 2.27437 A1 1.94407 -0.00000 -0.00006 0.00003 -0.00003 1.94405 A2 1.93141 0.00000 0.00001 -0.00001 -0.00000 1.93141 A3 1.92472 -0.00000 -0.00001 -0.00001 -0.00002 1.92469 A4 1.88716 -0.00000 -0.00002 0.00002 -0.00001 1.88715 A5 1.89251 0.00000 0.00008 0.00000 0.00009 1.89259 A6 1.88222 -0.00000 0.00000 -0.00003 -0.00003 1.88220 A7 1.95882 -0.00001 0.00007 -0.00005 0.00003 1.95884 A8 1.94891 -0.00000 -0.00005 0.00019 0.00013 1.94904 A9 1.88520 0.00000 -0.00007 0.00009 0.00002 1.88522 A10 1.89981 0.00001 -0.00008 0.00004 -0.00005 1.89976 A11 1.88775 -0.00000 0.00018 -0.00021 -0.00002 1.88773 A12 1.88076 -0.00000 -0.00005 -0.00007 -0.00012 1.88064 A13 2.13898 -0.00000 -0.00024 0.00007 -0.00017 2.13881 A14 2.04457 0.00000 0.00016 -0.00006 0.00010 2.04467 A15 2.09953 -0.00000 0.00008 -0.00000 0.00008 2.09961 A16 2.14012 -0.00002 -0.00026 -0.00002 -0.00028 2.13983 A17 2.09903 0.00002 0.00008 0.00014 0.00021 2.09924 A18 2.04342 -0.00000 0.00021 -0.00013 0.00007 2.04349 A19 1.88182 -0.00001 -0.00003 0.00005 0.00002 1.88184 A20 1.95045 0.00005 -0.00015 0.00008 -0.00007 1.95039 A21 1.95434 0.00002 -0.00008 -0.00009 -0.00017 1.95417 A22 1.86248 0.00001 0.00012 0.00027 0.00039 1.86286 A23 1.87486 0.00001 0.00009 -0.00008 0.00000 1.87486 A24 1.93505 -0.00007 0.00009 -0.00021 -0.00014 1.93491 A25 1.97819 -0.00003 -0.00018 0.00039 0.00021 1.97839 A26 1.89435 0.00004 -0.00006 0.00034 0.00029 1.89464 A27 1.91274 0.00002 0.00020 -0.00030 -0.00011 1.91263 A28 1.95162 0.00000 0.00027 -0.00020 0.00007 1.95169 A29 1.85161 -0.00002 -0.00015 -0.00031 -0.00046 1.85115 A30 1.87200 -0.00000 -0.00007 0.00004 -0.00003 1.87197 A31 1.89686 -0.00009 -0.00011 -0.00026 -0.00037 1.89649 A32 2.06291 0.00000 -0.00018 0.00007 -0.00011 2.06279 A33 1.95136 -0.00001 -0.00015 0.00013 -0.00001 1.95134 A34 1.88094 -0.00000 0.00019 -0.00017 0.00001 1.88095 A35 1.80994 0.00001 0.00020 -0.00009 0.00010 1.81004 A36 1.90992 0.00001 0.00000 0.00008 0.00008 1.91000 A37 1.83581 -0.00002 -0.00004 -0.00002 -0.00006 1.83575 A38 2.00258 -0.00002 0.00006 -0.00012 -0.00007 2.00252 A39 1.94135 0.00002 0.00031 0.00000 0.00032 1.94166 A40 1.87559 0.00000 -0.00004 0.00008 0.00004 1.87563 A41 1.80431 -0.00001 0.00003 0.00005 0.00007 1.80439 A42 1.94917 0.00001 -0.00015 0.00006 -0.00009 1.94908 A43 1.88844 -0.00001 -0.00021 -0.00007 -0.00028 1.88816 A44 2.26532 -0.00007 -0.00025 -0.00018 -0.00043 2.26489 A45 1.91151 0.00000 0.00022 -0.00003 0.00019 1.91169 A46 2.10592 0.00007 0.00001 0.00022 0.00024 2.10616 A47 1.93486 0.00002 0.00007 0.00005 0.00011 1.93497 A48 1.92043 -0.00003 -0.00021 0.00009 -0.00012 1.92031 A49 2.24253 0.00001 0.00019 0.00019 0.00039 2.24292 A50 2.12022 0.00001 -0.00001 -0.00028 -0.00027 2.11994 D1 -3.12845 -0.00000 -0.00034 0.00047 0.00013 -3.12832 D2 -0.98965 0.00001 -0.00043 0.00062 0.00019 -0.98946 D3 1.07532 0.00000 -0.00056 0.00069 0.00013 1.07545 D4 -1.02853 -0.00000 -0.00040 0.00050 0.00011 -1.02843 D5 1.11027 0.00001 -0.00049 0.00065 0.00016 1.11043 D6 -3.10795 0.00000 -0.00062 0.00073 0.00010 -3.10785 D7 1.05257 -0.00001 -0.00040 0.00045 0.00006 1.05263 D8 -3.09181 0.00000 -0.00049 0.00060 0.00011 -3.09170 D9 -1.02684 0.00000 -0.00062 0.00068 0.00005 -1.02679 D10 2.82907 0.00001 0.00070 0.00036 0.00106 2.83013 D11 -0.32731 0.00001 0.00069 0.00046 0.00115 -0.32616 D12 0.66271 0.00001 0.00078 0.00013 0.00091 0.66362 D13 -2.49367 0.00001 0.00077 0.00023 0.00100 -2.49268 D14 -1.37619 0.00001 0.00078 0.00031 0.00109 -1.37511 D15 1.75061 0.00001 0.00077 0.00041 0.00118 1.75178 D16 -2.96266 -0.00000 0.00002 -0.00010 -0.00009 -2.96275 D17 1.28033 0.00001 -0.00028 -0.00008 -0.00036 1.27996 D18 -0.78370 0.00001 -0.00018 -0.00005 -0.00022 -0.78393 D19 -0.79045 -0.00000 0.00001 -0.00001 0.00000 -0.79045 D20 -2.83064 0.00001 -0.00029 0.00001 -0.00027 -2.83092 D21 1.38851 0.00001 -0.00018 0.00005 -0.00013 1.38838 D22 1.25291 -0.00001 0.00016 -0.00027 -0.00011 1.25280 D23 -0.78728 0.00000 -0.00014 -0.00025 -0.00039 -0.78767 D24 -2.85132 0.00000 -0.00004 -0.00021 -0.00025 -2.85156 D25 0.01647 0.00000 -0.00020 -0.00002 -0.00021 0.01626 D26 3.11910 -0.00000 0.00015 -0.00036 -0.00022 3.11888 D27 -3.10988 0.00001 -0.00019 -0.00012 -0.00031 -3.11018 D28 -0.00725 0.00000 0.00015 -0.00046 -0.00031 -0.00756 D29 1.52324 -0.00000 -0.00124 -0.00013 -0.00138 1.52186 D30 -2.71848 0.00003 -0.00121 0.00028 -0.00093 -2.71942 D31 -0.53554 -0.00001 -0.00129 -0.00001 -0.00130 -0.53684 D32 -1.58055 0.00000 -0.00157 0.00020 -0.00138 -1.58193 D33 0.46090 0.00004 -0.00154 0.00060 -0.00094 0.45997 D34 2.64385 -0.00001 -0.00162 0.00032 -0.00130 2.64255 D35 2.95460 -0.00002 -0.00192 -0.00046 -0.00238 2.95222 D36 -1.14923 -0.00001 -0.00174 -0.00018 -0.00192 -1.15116 D37 0.88999 0.00001 -0.00175 -0.00011 -0.00185 0.88814 D38 -1.27548 0.00000 -0.00196 -0.00019 -0.00216 -1.27764 D39 0.90387 0.00001 -0.00178 0.00009 -0.00170 0.90217 D40 2.94310 0.00004 -0.00179 0.00016 -0.00163 2.94147 D41 0.76099 -0.00003 -0.00176 -0.00024 -0.00200 0.75899 D42 2.94035 -0.00002 -0.00158 0.00003 -0.00155 2.93880 D43 -1.30361 0.00001 -0.00159 0.00011 -0.00148 -1.30509 D44 0.33040 0.00001 0.00207 0.00005 0.00212 0.33252 D45 2.42936 0.00003 0.00207 0.00009 0.00216 2.43152 D46 -1.84467 -0.00000 0.00205 0.00004 0.00209 -1.84259 D47 -1.73252 0.00001 0.00209 0.00010 0.00219 -1.73033 D48 0.36643 0.00002 0.00210 0.00014 0.00223 0.36866 D49 2.37559 -0.00000 0.00207 0.00009 0.00216 2.37774 D50 2.52183 0.00004 0.00187 -0.00007 0.00180 2.52363 D51 -1.66240 0.00005 0.00188 -0.00003 0.00184 -1.66056 D52 0.34675 0.00002 0.00185 -0.00008 0.00177 0.34852 D53 0.70693 0.00002 0.00283 0.00038 0.00320 0.71014 D54 -1.44118 -0.00001 0.00283 -0.00021 0.00261 -1.43856 D55 2.80660 0.00001 0.00284 0.00003 0.00289 2.80949 D56 0.32132 -0.00000 -0.00147 -0.00004 -0.00151 0.31981 D57 2.43833 0.00000 -0.00104 -0.00007 -0.00111 2.43722 D58 -1.81843 -0.00001 -0.00134 -0.00010 -0.00144 -1.81987 D59 -1.84930 -0.00000 -0.00132 -0.00018 -0.00150 -1.85081 D60 0.26770 0.00000 -0.00088 -0.00022 -0.00110 0.26660 D61 2.29413 -0.00001 -0.00118 -0.00025 -0.00143 2.29270 D62 2.48206 0.00001 -0.00136 -0.00015 -0.00152 2.48054 D63 -1.68412 0.00001 -0.00093 -0.00018 -0.00111 -1.68524 D64 0.34231 0.00000 -0.00123 -0.00022 -0.00145 0.34086 D65 -2.47914 -0.00000 0.00043 -0.00008 0.00035 -2.47879 D66 0.65879 -0.00002 -0.00050 0.00013 -0.00037 0.65842 D67 -0.23789 0.00000 0.00025 0.00002 0.00027 -0.23762 D68 2.90003 -0.00001 -0.00068 0.00024 -0.00045 2.89959 D69 1.76740 0.00002 0.00032 0.00007 0.00038 1.76778 D70 -1.37786 0.00000 -0.00062 0.00028 -0.00034 -1.37820 D71 -1.17805 0.00000 0.00212 -0.00028 0.00185 -1.17620 D72 1.93135 -0.00001 0.00155 0.00022 0.00178 1.93313 D73 2.94729 0.00002 0.00187 -0.00016 0.00171 2.94901 D74 -0.22648 0.00000 0.00130 0.00033 0.00164 -0.22485 D75 0.87822 0.00001 0.00212 -0.00022 0.00190 0.88012 D76 -2.29556 -0.00000 0.00155 0.00027 0.00183 -2.29373 D77 0.08461 0.00000 -0.00122 -0.00034 -0.00156 0.08305 D78 -3.08573 -0.00002 -0.00174 0.00009 -0.00164 -3.08737 D79 0.10146 -0.00000 0.00060 0.00021 0.00080 0.10226 D80 -3.03677 0.00001 0.00146 0.00001 0.00146 -3.03530 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004703 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-4.264024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059262 0.169950 -0.037486 2 6 0 -0.018435 0.006850 1.486356 3 6 0 1.350716 -0.111788 2.120108 4 6 0 1.558056 0.085799 3.423617 5 6 0 0.443387 0.424241 4.381704 6 1 0 0.004923 -0.522030 4.736641 7 6 0 0.967083 1.166546 5.628787 8 8 0 -0.062411 1.713394 6.429064 9 1 0 -0.794524 1.072449 6.475969 10 1 0 1.610491 0.478590 6.202234 11 1 0 1.591866 2.013197 5.317538 12 6 0 -0.690213 1.232411 3.692202 13 6 0 -0.781762 1.191438 2.154146 14 6 0 -2.278690 1.100638 1.892541 15 8 0 -2.885096 1.218811 0.868062 16 8 0 -2.944719 0.795990 3.085655 17 6 0 -2.065857 0.775583 4.147014 18 8 0 -2.415035 0.428269 5.245182 19 1 0 -0.411631 2.117035 1.702389 20 1 0 -0.608788 2.275203 4.025637 21 1 0 2.555713 -0.029919 3.844643 22 1 0 2.178472 -0.383109 1.467272 23 1 0 -0.578327 -0.918198 1.702189 24 1 0 -0.935648 0.267694 -0.479052 25 1 0 0.639285 1.062595 -0.302131 26 1 0 0.554405 -0.697745 -0.487491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534513 0.000000 3 C 2.530304 1.513370 0.000000 4 C 3.772625 2.498907 1.334604 0.000000 5 C 4.443135 2.961509 2.495073 1.508297 0.000000 6 H 4.824322 3.293117 2.970809 2.122666 1.101663 7 C 5.824430 4.413148 3.753950 2.525873 1.542884 8 O 6.649307 5.229205 4.888284 3.782550 2.471726 9 H 6.630879 5.160820 4.997800 3.978061 2.517647 10 H 6.437055 5.011532 4.132770 2.806732 2.163196 11 H 5.867087 4.614808 3.846722 2.702395 2.172458 12 C 3.949824 2.611330 2.905811 2.538024 1.553576 13 C 2.560080 1.559442 2.499403 2.882488 2.655483 14 C 3.171309 2.543642 3.833321 4.253788 3.750086 15 O 3.254131 3.173151 4.613048 5.249398 4.904673 16 O 4.378336 3.426899 4.495231 4.570948 3.646532 17 C 4.732120 3.444124 4.070472 3.759235 2.544567 18 O 5.839131 4.477730 4.923274 4.384157 2.985998 19 H 2.653308 2.157349 2.871934 3.311829 3.282580 20 H 4.624645 3.455704 3.628832 3.138651 2.158684 21 H 4.619863 3.491290 2.105407 1.089024 2.226346 22 H 2.657296 2.231329 1.088572 2.105250 3.486581 23 H 2.148733 1.102623 2.132173 2.921551 3.166361 24 H 1.092877 2.184525 3.482399 4.634919 5.055016 25 H 1.096941 2.178503 2.784340 3.959731 4.731192 26 H 1.095704 2.172711 2.788733 4.113153 4.998023 6 7 8 9 10 6 H 0.000000 7 C 2.138449 0.000000 8 O 2.804630 1.413981 0.000000 9 H 2.491334 1.956996 0.974167 0.000000 10 H 2.393126 1.102769 2.091600 2.492328 0.000000 11 H 3.046836 1.097291 2.015442 2.814575 1.771455 12 C 2.156879 2.549770 2.848840 2.790310 3.487369 13 C 3.197519 3.890013 4.366328 4.323480 4.755843 14 C 3.992098 4.949638 5.086001 4.817817 5.838333 15 O 5.133093 6.124256 6.255950 5.986697 7.015100 16 O 3.628129 4.680494 4.508627 4.024177 5.528449 17 C 2.513879 3.398121 3.178213 2.669915 4.222282 18 O 2.649127 3.482948 2.930522 2.134446 4.138035 19 H 4.042879 4.268592 4.756714 4.901514 5.198277 20 H 2.950709 2.506508 2.527967 2.735918 3.590347 21 H 2.746701 2.671786 4.070988 4.400362 2.590418 22 H 3.928408 4.602944 5.834060 6.003699 4.846132 23 H 3.115290 4.706657 5.434592 5.176717 5.195417 24 H 5.358339 6.460187 7.111586 7.002847 7.153104 25 H 5.320026 5.940878 6.798889 6.928098 6.602353 26 H 5.255889 6.407397 7.350700 7.310471 6.873974 11 12 13 14 15 11 H 0.000000 12 C 2.908475 0.000000 13 C 4.039362 1.541323 0.000000 14 C 5.248293 2.404040 1.522326 0.000000 15 O 6.361767 3.576796 2.465518 1.196349 0.000000 16 O 5.200336 2.375113 2.387985 1.399973 2.258329 17 C 4.034942 1.519191 2.406940 2.287709 3.408685 18 O 4.309581 2.456298 3.578339 3.422116 4.472706 19 H 4.134499 2.195342 1.094446 2.134275 2.760605 20 H 2.565256 1.097827 2.169549 2.952672 4.033339 21 H 2.696802 3.486079 3.935509 5.334821 6.326276 22 H 4.572847 3.973609 3.422569 4.716848 5.344616 23 H 5.135520 2.932199 2.167075 2.646350 3.253269 24 H 6.560150 4.288389 2.794766 2.849914 2.553367 25 H 5.778558 4.213205 2.840646 3.651384 3.716855 26 H 6.490292 4.769110 3.511780 4.114020 4.164238 16 17 18 19 20 16 O 0.000000 17 C 1.378151 0.000000 18 O 2.253740 1.203547 0.000000 19 H 3.174133 3.242245 4.406466 0.000000 20 H 2.920310 2.094432 2.856744 2.336957 0.000000 21 H 5.613638 4.700975 5.184571 4.243087 3.919236 22 H 5.500593 5.151496 6.002603 3.607580 4.623924 23 H 3.232990 3.325479 4.211801 3.039807 3.949323 24 H 4.125845 4.789135 5.914493 2.907464 4.942586 25 H 4.938952 5.214888 6.364269 2.496871 4.664512 26 H 5.219433 5.524048 6.553550 3.694833 5.528089 21 22 23 24 25 21 H 0.000000 22 H 2.432888 0.000000 23 H 3.898892 2.818058 0.000000 24 H 5.565295 3.729540 2.508352 0.000000 25 H 4.697021 2.754985 3.069758 1.773015 0.000000 26 H 4.818569 2.560799 2.475152 1.775500 1.772106 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.038012 1.442806 0.015531 2 6 0 -1.592055 1.099180 -0.366386 3 6 0 -0.689594 2.313807 -0.343259 4 6 0 0.640780 2.218983 -0.295497 5 6 0 1.361097 0.893881 -0.281071 6 1 0 1.515336 0.582565 -1.326515 7 6 0 2.760218 1.010663 0.358705 8 8 0 3.366770 -0.241154 0.612460 9 1 0 3.188340 -0.832411 -0.140918 10 1 0 3.388724 1.647620 -0.285782 11 1 0 2.679143 1.511548 1.331633 12 6 0 0.524851 -0.214573 0.415794 13 6 0 -0.992262 0.007952 0.572405 14 6 0 -1.582308 -1.362929 0.272392 15 8 0 -2.697467 -1.766981 0.428641 16 8 0 -0.600065 -2.180319 -0.299445 17 6 0 0.620182 -1.540114 -0.320274 18 8 0 1.575220 -2.025954 -0.868349 19 1 0 -1.257479 0.276545 1.599698 20 1 0 0.970467 -0.400532 1.401730 21 1 0 1.255875 3.117645 -0.301616 22 1 0 -1.169575 3.290096 -0.381570 23 1 0 -1.597256 0.694420 -1.392018 24 1 0 -3.674242 0.554254 0.007379 25 1 0 -3.079032 1.882708 1.019564 26 1 0 -3.453335 2.172875 -0.688084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9863691 0.6459589 0.4223365 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.1146255690 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000012 0.000022 -0.000221 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.178151555 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002408 -0.000006213 0.000007053 2 6 -0.000017179 0.000012473 -0.000007729 3 6 0.000004864 0.000002213 0.000013848 4 6 -0.000006457 0.000008101 -0.000017429 5 6 0.000064044 -0.000040923 0.000002756 6 1 -0.000008826 0.000005314 -0.000004067 7 6 -0.000008631 -0.000001040 0.000018393 8 8 0.000011832 0.000010440 0.000003803 9 1 -0.000012534 -0.000006139 -0.000004894 10 1 -0.000007311 0.000003236 0.000000241 11 1 -0.000002953 0.000004233 -0.000007375 12 6 -0.000057662 0.000007836 -0.000019268 13 6 0.000022628 -0.000005010 -0.000023255 14 6 -0.000079393 -0.000000776 0.000094018 15 8 0.000011795 -0.000001053 -0.000023159 16 8 0.000043563 0.000010804 -0.000065045 17 6 0.000059301 0.000019529 -0.000041425 18 8 -0.000017986 -0.000014789 0.000056268 19 1 -0.000006423 -0.000001889 -0.000000856 20 1 0.000003600 -0.000000981 0.000005787 21 1 -0.000001707 -0.000006459 0.000006399 22 1 0.000000286 0.000001043 -0.000001979 23 1 0.000004201 -0.000001607 0.000006292 24 1 -0.000000511 0.000000588 -0.000000098 25 1 0.000000625 0.000000512 0.000000660 26 1 -0.000001574 0.000000558 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094018 RMS 0.000023927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067663 RMS 0.000010335 Search for a local minimum. Step number 13 out of a maximum of 156 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 6 7 8 9 10 11 12 13 DE= -5.67D-07 DEPred=-4.26D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.26D-02 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00268 0.00322 0.00353 0.00525 0.00970 Eigenvalues --- 0.01154 0.01245 0.01503 0.01751 0.02165 Eigenvalues --- 0.03279 0.03331 0.03609 0.03899 0.04082 Eigenvalues --- 0.04601 0.04911 0.05121 0.05339 0.05467 Eigenvalues --- 0.05561 0.05601 0.05913 0.06112 0.06217 Eigenvalues --- 0.06544 0.07072 0.10023 0.11951 0.14317 Eigenvalues --- 0.14922 0.15960 0.15970 0.15997 0.16000 Eigenvalues --- 0.16003 0.16605 0.17072 0.17706 0.17908 Eigenvalues --- 0.20746 0.22425 0.23664 0.24740 0.26185 Eigenvalues --- 0.26320 0.26919 0.27949 0.28768 0.29111 Eigenvalues --- 0.29442 0.29732 0.30463 0.33211 0.33260 Eigenvalues --- 0.33445 0.33686 0.33858 0.34009 0.34041 Eigenvalues --- 0.34045 0.34394 0.35040 0.35109 0.37429 Eigenvalues --- 0.39419 0.43067 0.46521 0.54010 0.55098 Eigenvalues --- 1.02987 1.04036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.30001802D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21916 -0.23833 -0.03663 0.06135 -0.00829 RFO-DIIS coefs: -0.00106 0.00381 -0.00002 Iteration 1 RMS(Cart)= 0.00037568 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89981 -0.00001 -0.00001 -0.00003 -0.00004 2.89977 R2 2.06524 -0.00000 -0.00001 0.00000 -0.00000 2.06523 R3 2.07292 0.00000 0.00000 0.00000 0.00001 2.07292 R4 2.07058 -0.00000 -0.00000 -0.00000 -0.00000 2.07057 R5 2.85986 0.00001 0.00003 0.00003 0.00005 2.85991 R6 2.94692 -0.00000 -0.00000 -0.00004 -0.00004 2.94688 R7 2.08366 0.00000 -0.00001 0.00001 0.00000 2.08366 R8 2.52204 -0.00001 -0.00001 -0.00001 -0.00002 2.52202 R9 2.05710 0.00000 -0.00000 0.00001 0.00000 2.05711 R10 2.85027 -0.00001 0.00000 -0.00003 -0.00003 2.85024 R11 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R12 2.08184 -0.00000 -0.00002 0.00000 -0.00001 2.08183 R13 2.91563 0.00001 0.00006 0.00000 0.00006 2.91569 R14 2.93583 0.00002 0.00004 0.00011 0.00016 2.93599 R15 2.67204 0.00000 -0.00006 0.00005 -0.00001 2.67203 R16 2.08393 -0.00001 0.00001 -0.00003 -0.00002 2.08391 R17 2.07358 0.00000 0.00000 0.00002 0.00002 2.07360 R18 1.84091 0.00001 0.00002 0.00002 0.00004 1.84095 R19 2.91268 -0.00001 0.00004 -0.00002 0.00002 2.91270 R20 2.87086 -0.00004 -0.00004 -0.00009 -0.00013 2.87073 R21 2.07459 0.00000 0.00001 -0.00001 0.00000 2.07459 R22 2.87678 0.00002 0.00004 0.00005 0.00009 2.87686 R23 2.06820 -0.00000 -0.00001 0.00000 -0.00001 2.06820 R24 2.26077 0.00001 0.00002 0.00001 0.00003 2.26080 R25 2.64557 -0.00007 -0.00010 -0.00014 -0.00024 2.64532 R26 2.60433 0.00001 0.00007 0.00000 0.00007 2.60439 R27 2.27437 0.00006 0.00002 0.00004 0.00006 2.27443 A1 1.94405 0.00000 -0.00000 0.00001 0.00001 1.94405 A2 1.93141 -0.00000 -0.00000 -0.00001 -0.00001 1.93139 A3 1.92469 -0.00000 -0.00000 -0.00001 -0.00001 1.92468 A4 1.88715 0.00000 0.00000 0.00000 0.00000 1.88716 A5 1.89259 0.00000 0.00002 -0.00000 0.00002 1.89261 A6 1.88220 0.00000 -0.00001 0.00001 -0.00000 1.88219 A7 1.95884 -0.00000 -0.00000 -0.00002 -0.00002 1.95882 A8 1.94904 0.00000 0.00004 0.00004 0.00008 1.94912 A9 1.88522 0.00000 0.00001 0.00003 0.00004 1.88526 A10 1.89976 0.00001 -0.00000 0.00000 0.00000 1.89976 A11 1.88773 -0.00001 -0.00002 -0.00006 -0.00008 1.88765 A12 1.88064 -0.00000 -0.00004 0.00001 -0.00003 1.88062 A13 2.13881 0.00000 -0.00003 -0.00000 -0.00003 2.13878 A14 2.04467 -0.00000 0.00001 -0.00000 0.00001 2.04468 A15 2.09961 -0.00000 0.00002 0.00000 0.00002 2.09963 A16 2.13983 -0.00000 -0.00007 -0.00002 -0.00010 2.13973 A17 2.09924 0.00001 0.00007 0.00002 0.00009 2.09933 A18 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 A19 1.88184 0.00000 0.00004 0.00003 0.00007 1.88191 A20 1.95039 0.00002 0.00003 0.00007 0.00010 1.95049 A21 1.95417 -0.00000 -0.00004 -0.00003 -0.00007 1.95410 A22 1.86286 0.00000 0.00009 0.00002 0.00011 1.86297 A23 1.87486 -0.00000 -0.00007 -0.00002 -0.00010 1.87477 A24 1.93491 -0.00002 -0.00005 -0.00006 -0.00011 1.93480 A25 1.97839 -0.00000 0.00018 -0.00008 0.00011 1.97850 A26 1.89464 0.00000 0.00009 -0.00007 0.00002 1.89465 A27 1.91263 -0.00000 -0.00009 -0.00003 -0.00012 1.91251 A28 1.95169 0.00000 -0.00000 -0.00005 -0.00005 1.95164 A29 1.85115 0.00000 -0.00019 0.00021 0.00002 1.85117 A30 1.87197 0.00000 0.00000 0.00003 0.00003 1.87200 A31 1.89649 0.00000 -0.00004 0.00008 0.00004 1.89654 A32 2.06279 0.00000 -0.00002 0.00002 0.00000 2.06280 A33 1.95134 -0.00001 -0.00003 -0.00006 -0.00009 1.95126 A34 1.88095 -0.00000 -0.00001 -0.00003 -0.00004 1.88091 A35 1.81004 0.00000 0.00001 0.00002 0.00003 1.81007 A36 1.91000 0.00001 0.00004 0.00003 0.00007 1.91007 A37 1.83575 -0.00000 0.00002 0.00001 0.00004 1.83579 A38 2.00252 -0.00001 -0.00005 -0.00006 -0.00010 2.00242 A39 1.94166 0.00001 0.00007 0.00004 0.00012 1.94178 A40 1.87563 0.00000 0.00001 0.00004 0.00005 1.87568 A41 1.80439 -0.00001 0.00002 -0.00006 -0.00003 1.80435 A42 1.94908 0.00000 0.00001 0.00001 0.00002 1.94910 A43 1.88816 -0.00000 -0.00008 0.00002 -0.00006 1.88810 A44 2.26489 -0.00002 -0.00008 -0.00007 -0.00015 2.26474 A45 1.91169 -0.00000 0.00001 0.00002 0.00003 1.91172 A46 2.10616 0.00003 0.00006 0.00006 0.00012 2.10628 A47 1.93497 0.00001 0.00002 0.00001 0.00004 1.93500 A48 1.92031 -0.00001 0.00001 -0.00001 -0.00000 1.92031 A49 2.24292 0.00000 0.00009 -0.00001 0.00008 2.24300 A50 2.11994 0.00000 -0.00009 0.00002 -0.00007 2.11987 D1 -3.12832 -0.00000 0.00007 -0.00000 0.00007 -3.12825 D2 -0.98946 0.00000 0.00010 0.00001 0.00011 -0.98935 D3 1.07545 0.00000 0.00009 0.00006 0.00015 1.07560 D4 -1.02843 -0.00000 0.00007 0.00000 0.00007 -1.02835 D5 1.11043 0.00000 0.00010 0.00002 0.00011 1.11054 D6 -3.10785 0.00000 0.00009 0.00007 0.00015 -3.10769 D7 1.05263 -0.00000 0.00006 -0.00000 0.00005 1.05268 D8 -3.09170 0.00000 0.00008 0.00001 0.00010 -3.09160 D9 -1.02679 0.00000 0.00007 0.00006 0.00014 -1.02666 D10 2.83013 0.00001 0.00031 0.00014 0.00045 2.83058 D11 -0.32616 0.00000 0.00027 0.00008 0.00035 -0.32582 D12 0.66362 0.00000 0.00025 0.00011 0.00036 0.66398 D13 -2.49268 0.00000 0.00021 0.00005 0.00026 -2.49241 D14 -1.37511 0.00001 0.00031 0.00013 0.00044 -1.37467 D15 1.75178 0.00000 0.00027 0.00007 0.00034 1.75212 D16 -2.96275 0.00000 -0.00003 -0.00008 -0.00011 -2.96286 D17 1.27996 0.00001 -0.00008 -0.00000 -0.00008 1.27988 D18 -0.78393 0.00000 -0.00004 -0.00008 -0.00011 -0.78404 D19 -0.79045 0.00000 -0.00001 -0.00008 -0.00009 -0.79053 D20 -2.83092 0.00001 -0.00006 -0.00000 -0.00006 -2.83098 D21 1.38838 0.00000 -0.00001 -0.00008 -0.00009 1.38829 D22 1.25280 -0.00000 -0.00005 -0.00014 -0.00019 1.25261 D23 -0.78767 0.00000 -0.00010 -0.00006 -0.00017 -0.78784 D24 -2.85156 -0.00000 -0.00006 -0.00014 -0.00019 -2.85176 D25 0.01626 0.00000 -0.00008 -0.00002 -0.00010 0.01616 D26 3.11888 -0.00000 -0.00018 -0.00008 -0.00025 3.11863 D27 -3.11018 0.00000 -0.00004 0.00004 0.00000 -3.11018 D28 -0.00756 0.00000 -0.00014 -0.00001 -0.00015 -0.00771 D29 1.52186 -0.00000 -0.00037 -0.00007 -0.00044 1.52143 D30 -2.71942 0.00001 -0.00022 0.00001 -0.00021 -2.71962 D31 -0.53684 -0.00000 -0.00028 -0.00004 -0.00032 -0.53716 D32 -1.58193 -0.00000 -0.00028 -0.00001 -0.00029 -1.58222 D33 0.45997 0.00001 -0.00013 0.00007 -0.00006 0.45991 D34 2.64255 0.00000 -0.00019 0.00002 -0.00017 2.64238 D35 2.95222 -0.00001 -0.00057 0.00003 -0.00054 2.95168 D36 -1.15116 -0.00001 -0.00038 -0.00015 -0.00053 -1.15168 D37 0.88814 -0.00000 -0.00038 -0.00017 -0.00055 0.88759 D38 -1.27764 0.00000 -0.00045 0.00011 -0.00034 -1.27798 D39 0.90217 0.00001 -0.00026 -0.00006 -0.00032 0.90185 D40 2.94147 0.00001 -0.00026 -0.00008 -0.00034 2.94112 D41 0.75899 -0.00001 -0.00051 0.00006 -0.00045 0.75854 D42 2.93880 -0.00001 -0.00032 -0.00011 -0.00043 2.93837 D43 -1.30509 -0.00000 -0.00032 -0.00013 -0.00045 -1.30554 D44 0.33252 0.00000 0.00049 0.00005 0.00054 0.33306 D45 2.43152 0.00000 0.00046 0.00005 0.00051 2.43202 D46 -1.84259 -0.00000 0.00047 0.00001 0.00048 -1.84211 D47 -1.73033 0.00000 0.00052 0.00004 0.00056 -1.72977 D48 0.36866 0.00000 0.00049 0.00004 0.00052 0.36919 D49 2.37774 -0.00000 0.00049 0.00001 0.00050 2.37824 D50 2.52363 0.00002 0.00047 0.00007 0.00054 2.52417 D51 -1.66056 0.00002 0.00044 0.00007 0.00051 -1.66005 D52 0.34852 0.00001 0.00045 0.00003 0.00048 0.34900 D53 0.71014 -0.00000 -0.00012 -0.00010 -0.00022 0.70991 D54 -1.43856 -0.00000 -0.00038 0.00009 -0.00028 -1.43884 D55 2.80949 -0.00001 -0.00026 -0.00004 -0.00030 2.80919 D56 0.31981 -0.00000 -0.00036 0.00001 -0.00034 0.31947 D57 2.43722 0.00000 -0.00028 -0.00000 -0.00028 2.43694 D58 -1.81987 -0.00000 -0.00035 -0.00001 -0.00035 -1.82022 D59 -1.85081 0.00000 -0.00031 0.00006 -0.00025 -1.85106 D60 0.26660 0.00000 -0.00023 0.00004 -0.00019 0.26641 D61 2.29270 0.00000 -0.00030 0.00004 -0.00026 2.29244 D62 2.48054 0.00000 -0.00035 0.00002 -0.00034 2.48020 D63 -1.68524 0.00000 -0.00027 0.00000 -0.00027 -1.68551 D64 0.34086 -0.00000 -0.00034 -0.00000 -0.00035 0.34052 D65 -2.47879 -0.00001 0.00018 -0.00003 0.00015 -2.47864 D66 0.65842 -0.00000 0.00006 0.00003 0.00009 0.65850 D67 -0.23762 -0.00000 0.00014 -0.00003 0.00011 -0.23750 D68 2.89959 -0.00000 0.00002 0.00003 0.00005 2.89964 D69 1.76778 0.00000 0.00020 0.00002 0.00022 1.76800 D70 -1.37820 0.00001 0.00007 0.00008 0.00016 -1.37804 D71 -1.17620 -0.00000 0.00051 -0.00024 0.00027 -1.17594 D72 1.93313 -0.00001 0.00025 -0.00013 0.00012 1.93325 D73 2.94901 0.00000 0.00051 -0.00017 0.00035 2.94935 D74 -0.22485 -0.00000 0.00025 -0.00005 0.00020 -0.22464 D75 0.88012 0.00000 0.00052 -0.00015 0.00036 0.88049 D76 -2.29373 -0.00000 0.00026 -0.00004 0.00022 -2.29351 D77 0.08305 0.00000 -0.00018 0.00004 -0.00013 0.08292 D78 -3.08737 -0.00001 -0.00041 0.00014 -0.00027 -3.08764 D79 0.10226 0.00000 0.00002 -0.00001 0.00001 0.10227 D80 -3.03530 -0.00000 0.00013 -0.00007 0.00007 -3.03524 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-4.606646D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5134 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5594 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1026 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3346 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R11 R(4,21) 1.089 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1017 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5429 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5536 -DE/DX = 0.0 ! ! R15 R(7,8) 1.414 -DE/DX = 0.0 ! ! R16 R(7,10) 1.1028 -DE/DX = 0.0 ! ! R17 R(7,11) 1.0973 -DE/DX = 0.0 ! ! R18 R(8,9) 0.9742 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5413 -DE/DX = 0.0 ! ! R20 R(12,17) 1.5192 -DE/DX = 0.0 ! ! R21 R(12,20) 1.0978 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5223 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0944 -DE/DX = 0.0 ! ! R24 R(14,15) 1.1963 -DE/DX = 0.0 ! ! R25 R(14,16) 1.4 -DE/DX = -0.0001 ! ! R26 R(16,17) 1.3782 -DE/DX = 0.0 ! ! R27 R(17,18) 1.2035 -DE/DX = 0.0001 ! ! A1 A(2,1,24) 111.3856 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.6614 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.2767 -DE/DX = 0.0 ! ! A4 A(24,1,25) 108.126 -DE/DX = 0.0 ! ! A5 A(24,1,26) 108.4377 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.8418 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2334 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.6719 -DE/DX = 0.0 ! ! A9 A(1,2,23) 108.0149 -DE/DX = 0.0 ! ! A10 A(3,2,13) 108.8483 -DE/DX = 0.0 ! ! A11 A(3,2,23) 108.1588 -DE/DX = 0.0 ! ! A12 A(13,2,23) 107.7529 -DE/DX = 0.0 ! ! A13 A(2,3,4) 122.5447 -DE/DX = 0.0 ! ! A14 A(2,3,22) 117.151 -DE/DX = 0.0 ! ! A15 A(4,3,22) 120.2989 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.6033 -DE/DX = 0.0 ! ! A17 A(3,4,21) 120.2777 -DE/DX = 0.0 ! ! A18 A(5,4,21) 117.0835 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.8214 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.7489 -DE/DX = 0.0 ! ! A21 A(4,5,12) 111.9659 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.7341 -DE/DX = 0.0 ! ! A23 A(6,5,12) 107.4218 -DE/DX = 0.0 ! ! A24 A(7,5,12) 110.8622 -DE/DX = 0.0 ! ! A25 A(5,7,8) 113.3535 -DE/DX = 0.0 ! ! A26 A(5,7,10) 108.5546 -DE/DX = 0.0 ! ! A27 A(5,7,11) 109.5856 -DE/DX = 0.0 ! ! A28 A(8,7,10) 111.8238 -DE/DX = 0.0 ! ! A29 A(8,7,11) 106.0631 -DE/DX = 0.0 ! ! A30 A(10,7,11) 107.2559 -DE/DX = 0.0 ! ! A31 A(7,8,9) 108.6612 -DE/DX = 0.0 ! ! A32 A(5,12,13) 118.1893 -DE/DX = 0.0 ! ! A33 A(5,12,17) 111.8038 -DE/DX = 0.0 ! ! A34 A(5,12,20) 107.7706 -DE/DX = 0.0 ! ! A35 A(13,12,17) 103.7075 -DE/DX = 0.0 ! ! A36 A(13,12,20) 109.4348 -DE/DX = 0.0 ! ! A37 A(17,12,20) 105.1807 -DE/DX = 0.0 ! ! A38 A(2,13,12) 114.7358 -DE/DX = 0.0 ! ! A39 A(2,13,14) 111.2491 -DE/DX = 0.0 ! ! A40 A(2,13,19) 107.4655 -DE/DX = 0.0 ! ! A41 A(12,13,14) 103.3838 -DE/DX = 0.0 ! ! A42 A(12,13,19) 111.6742 -DE/DX = 0.0 ! ! A43 A(14,13,19) 108.1833 -DE/DX = 0.0 ! ! A44 A(13,14,15) 129.7687 -DE/DX = 0.0 ! ! A45 A(13,14,16) 109.5319 -DE/DX = 0.0 ! ! A46 A(15,14,16) 120.6742 -DE/DX = 0.0 ! ! A47 A(14,16,17) 110.8654 -DE/DX = 0.0 ! ! A48 A(12,17,16) 110.0256 -DE/DX = 0.0 ! ! A49 A(12,17,18) 128.51 -DE/DX = 0.0 ! ! A50 A(16,17,18) 121.4639 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) -179.2393 -DE/DX = 0.0 ! ! D2 D(24,1,2,13) -56.6919 -DE/DX = 0.0 ! ! D3 D(24,1,2,23) 61.6186 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) -58.9244 -DE/DX = 0.0 ! ! D5 D(25,1,2,13) 63.623 -DE/DX = 0.0 ! ! D6 D(25,1,2,23) -178.0665 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) 60.3113 -DE/DX = 0.0 ! ! D8 D(26,1,2,13) -177.1413 -DE/DX = 0.0 ! ! D9 D(26,1,2,23) -58.8308 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 162.1546 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) -18.6878 -DE/DX = 0.0 ! ! D12 D(13,2,3,4) 38.0226 -DE/DX = 0.0 ! ! D13 D(13,2,3,22) -142.8198 -DE/DX = 0.0 ! ! D14 D(23,2,3,4) -78.7878 -DE/DX = 0.0 ! ! D15 D(23,2,3,22) 100.3698 -DE/DX = 0.0 ! ! D16 D(1,2,13,12) -169.753 -DE/DX = 0.0 ! ! D17 D(1,2,13,14) 73.3365 -DE/DX = 0.0 ! ! D18 D(1,2,13,19) -44.9157 -DE/DX = 0.0 ! ! D19 D(3,2,13,12) -45.2892 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) -162.1997 -DE/DX = 0.0 ! ! D21 D(3,2,13,19) 79.5481 -DE/DX = 0.0 ! ! D22 D(23,2,13,12) 71.7801 -DE/DX = 0.0 ! ! D23 D(23,2,13,14) -45.1304 -DE/DX = 0.0 ! ! D24 D(23,2,13,19) -163.3826 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.9314 -DE/DX = 0.0 ! ! D26 D(2,3,4,21) 178.6989 -DE/DX = 0.0 ! ! D27 D(22,3,4,5) -178.2004 -DE/DX = 0.0 ! ! D28 D(22,3,4,21) -0.433 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 87.1964 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) -155.8112 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) -30.7584 -DE/DX = 0.0 ! ! D32 D(21,4,5,6) -90.6381 -DE/DX = 0.0 ! ! D33 D(21,4,5,7) 26.3542 -DE/DX = 0.0 ! ! D34 D(21,4,5,12) 151.407 -DE/DX = 0.0 ! ! D35 D(4,5,7,8) 169.1498 -DE/DX = 0.0 ! ! D36 D(4,5,7,10) -65.9564 -DE/DX = 0.0 ! ! D37 D(4,5,7,11) 50.8867 -DE/DX = 0.0 ! ! D38 D(6,5,7,8) -73.2031 -DE/DX = 0.0 ! ! D39 D(6,5,7,10) 51.6907 -DE/DX = 0.0 ! ! D40 D(6,5,7,11) 168.5338 -DE/DX = 0.0 ! ! D41 D(12,5,7,8) 43.487 -DE/DX = 0.0 ! ! D42 D(12,5,7,10) 168.3808 -DE/DX = 0.0 ! ! D43 D(12,5,7,11) -74.7761 -DE/DX = 0.0 ! ! D44 D(4,5,12,13) 19.0522 -DE/DX = 0.0 ! ! D45 D(4,5,12,17) 139.3157 -DE/DX = 0.0 ! ! D46 D(4,5,12,20) -105.5724 -DE/DX = 0.0 ! ! D47 D(6,5,12,13) -99.1406 -DE/DX = 0.0 ! ! D48 D(6,5,12,17) 21.1229 -DE/DX = 0.0 ! ! D49 D(6,5,12,20) 136.2347 -DE/DX = 0.0 ! ! D50 D(7,5,12,13) 144.5934 -DE/DX = 0.0 ! ! D51 D(7,5,12,17) -95.143 -DE/DX = 0.0 ! ! D52 D(7,5,12,20) 19.9688 -DE/DX = 0.0 ! ! D53 D(5,7,8,9) 40.6878 -DE/DX = 0.0 ! ! D54 D(10,7,8,9) -82.4236 -DE/DX = 0.0 ! ! D55 D(11,7,8,9) 160.9719 -DE/DX = 0.0 ! ! D56 D(5,12,13,2) 18.3237 -DE/DX = 0.0 ! ! D57 D(5,12,13,14) 139.6422 -DE/DX = 0.0 ! ! D58 D(5,12,13,19) -104.2708 -DE/DX = 0.0 ! ! D59 D(17,12,13,2) -106.0435 -DE/DX = 0.0 ! ! D60 D(17,12,13,14) 15.275 -DE/DX = 0.0 ! ! D61 D(17,12,13,19) 131.3621 -DE/DX = 0.0 ! ! D62 D(20,12,13,2) 142.1244 -DE/DX = 0.0 ! ! D63 D(20,12,13,14) -96.5571 -DE/DX = 0.0 ! ! D64 D(20,12,13,19) 19.53 -DE/DX = 0.0 ! ! D65 D(5,12,17,16) -142.024 -DE/DX = 0.0 ! ! D66 D(5,12,17,18) 37.7245 -DE/DX = 0.0 ! ! D67 D(13,12,17,16) -13.6145 -DE/DX = 0.0 ! ! D68 D(13,12,17,18) 166.134 -DE/DX = 0.0 ! ! D69 D(20,12,17,16) 101.2866 -DE/DX = 0.0 ! ! D70 D(20,12,17,18) -78.9649 -DE/DX = 0.0 ! ! D71 D(2,13,14,15) -67.3915 -DE/DX = 0.0 ! ! D72 D(2,13,14,16) 110.7602 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) 168.9656 -DE/DX = 0.0 ! ! D74 D(12,13,14,16) -12.8827 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 50.4273 -DE/DX = 0.0 ! ! D76 D(19,13,14,16) -131.421 -DE/DX = 0.0 ! ! D77 D(13,14,16,17) 4.7585 -DE/DX = 0.0 ! ! D78 D(15,14,16,17) -176.8932 -DE/DX = 0.0 ! ! D79 D(14,16,17,12) 5.8592 -DE/DX = 0.0 ! ! D80 D(14,16,17,18) -173.9101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059262 0.169950 -0.037486 2 6 0 -0.018435 0.006850 1.486356 3 6 0 1.350716 -0.111788 2.120108 4 6 0 1.558056 0.085799 3.423617 5 6 0 0.443387 0.424241 4.381704 6 1 0 0.004923 -0.522030 4.736641 7 6 0 0.967083 1.166546 5.628787 8 8 0 -0.062411 1.713394 6.429064 9 1 0 -0.794524 1.072449 6.475969 10 1 0 1.610491 0.478590 6.202234 11 1 0 1.591866 2.013197 5.317538 12 6 0 -0.690213 1.232411 3.692202 13 6 0 -0.781762 1.191438 2.154146 14 6 0 -2.278690 1.100638 1.892541 15 8 0 -2.885096 1.218811 0.868062 16 8 0 -2.944719 0.795990 3.085655 17 6 0 -2.065857 0.775583 4.147014 18 8 0 -2.415035 0.428269 5.245182 19 1 0 -0.411631 2.117035 1.702389 20 1 0 -0.608788 2.275203 4.025637 21 1 0 2.555713 -0.029919 3.844643 22 1 0 2.178472 -0.383109 1.467272 23 1 0 -0.578327 -0.918198 1.702189 24 1 0 -0.935648 0.267694 -0.479052 25 1 0 0.639285 1.062595 -0.302131 26 1 0 0.554405 -0.697745 -0.487491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534513 0.000000 3 C 2.530304 1.513370 0.000000 4 C 3.772625 2.498907 1.334604 0.000000 5 C 4.443135 2.961509 2.495073 1.508297 0.000000 6 H 4.824322 3.293117 2.970809 2.122666 1.101663 7 C 5.824430 4.413148 3.753950 2.525873 1.542884 8 O 6.649307 5.229205 4.888284 3.782550 2.471726 9 H 6.630879 5.160820 4.997800 3.978061 2.517647 10 H 6.437055 5.011532 4.132770 2.806732 2.163196 11 H 5.867087 4.614808 3.846722 2.702395 2.172458 12 C 3.949824 2.611330 2.905811 2.538024 1.553576 13 C 2.560080 1.559442 2.499403 2.882488 2.655483 14 C 3.171309 2.543642 3.833321 4.253788 3.750086 15 O 3.254131 3.173151 4.613048 5.249398 4.904673 16 O 4.378336 3.426899 4.495231 4.570948 3.646532 17 C 4.732120 3.444124 4.070472 3.759235 2.544567 18 O 5.839131 4.477730 4.923274 4.384157 2.985998 19 H 2.653308 2.157349 2.871934 3.311829 3.282580 20 H 4.624645 3.455704 3.628832 3.138651 2.158684 21 H 4.619863 3.491290 2.105407 1.089024 2.226346 22 H 2.657296 2.231329 1.088572 2.105250 3.486581 23 H 2.148733 1.102623 2.132173 2.921551 3.166361 24 H 1.092877 2.184525 3.482399 4.634919 5.055016 25 H 1.096941 2.178503 2.784340 3.959731 4.731192 26 H 1.095704 2.172711 2.788733 4.113153 4.998023 6 7 8 9 10 6 H 0.000000 7 C 2.138449 0.000000 8 O 2.804630 1.413981 0.000000 9 H 2.491334 1.956996 0.974167 0.000000 10 H 2.393126 1.102769 2.091600 2.492328 0.000000 11 H 3.046836 1.097291 2.015442 2.814575 1.771455 12 C 2.156879 2.549770 2.848840 2.790310 3.487369 13 C 3.197519 3.890013 4.366328 4.323480 4.755843 14 C 3.992098 4.949638 5.086001 4.817817 5.838333 15 O 5.133093 6.124256 6.255950 5.986697 7.015100 16 O 3.628129 4.680494 4.508627 4.024177 5.528449 17 C 2.513879 3.398121 3.178213 2.669915 4.222282 18 O 2.649127 3.482948 2.930522 2.134446 4.138035 19 H 4.042879 4.268592 4.756714 4.901514 5.198277 20 H 2.950709 2.506508 2.527967 2.735918 3.590347 21 H 2.746701 2.671786 4.070988 4.400362 2.590418 22 H 3.928408 4.602944 5.834060 6.003699 4.846132 23 H 3.115290 4.706657 5.434592 5.176717 5.195417 24 H 5.358339 6.460187 7.111586 7.002847 7.153104 25 H 5.320026 5.940878 6.798889 6.928098 6.602353 26 H 5.255889 6.407397 7.350700 7.310471 6.873974 11 12 13 14 15 11 H 0.000000 12 C 2.908475 0.000000 13 C 4.039362 1.541323 0.000000 14 C 5.248293 2.404040 1.522326 0.000000 15 O 6.361767 3.576796 2.465518 1.196349 0.000000 16 O 5.200336 2.375113 2.387985 1.399973 2.258329 17 C 4.034942 1.519191 2.406940 2.287709 3.408685 18 O 4.309581 2.456298 3.578339 3.422116 4.472706 19 H 4.134499 2.195342 1.094446 2.134275 2.760605 20 H 2.565256 1.097827 2.169549 2.952672 4.033339 21 H 2.696802 3.486079 3.935509 5.334821 6.326276 22 H 4.572847 3.973609 3.422569 4.716848 5.344616 23 H 5.135520 2.932199 2.167075 2.646350 3.253269 24 H 6.560150 4.288389 2.794766 2.849914 2.553367 25 H 5.778558 4.213205 2.840646 3.651384 3.716855 26 H 6.490292 4.769110 3.511780 4.114020 4.164238 16 17 18 19 20 16 O 0.000000 17 C 1.378151 0.000000 18 O 2.253740 1.203547 0.000000 19 H 3.174133 3.242245 4.406466 0.000000 20 H 2.920310 2.094432 2.856744 2.336957 0.000000 21 H 5.613638 4.700975 5.184571 4.243087 3.919236 22 H 5.500593 5.151496 6.002603 3.607580 4.623924 23 H 3.232990 3.325479 4.211801 3.039807 3.949323 24 H 4.125845 4.789135 5.914493 2.907464 4.942586 25 H 4.938952 5.214888 6.364269 2.496871 4.664512 26 H 5.219433 5.524048 6.553550 3.694833 5.528089 21 22 23 24 25 21 H 0.000000 22 H 2.432888 0.000000 23 H 3.898892 2.818058 0.000000 24 H 5.565295 3.729540 2.508352 0.000000 25 H 4.697021 2.754985 3.069758 1.773015 0.000000 26 H 4.818569 2.560799 2.475152 1.775500 1.772106 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.038012 1.442806 0.015531 2 6 0 -1.592055 1.099180 -0.366386 3 6 0 -0.689594 2.313807 -0.343259 4 6 0 0.640780 2.218983 -0.295497 5 6 0 1.361097 0.893881 -0.281071 6 1 0 1.515336 0.582565 -1.326515 7 6 0 2.760218 1.010663 0.358705 8 8 0 3.366770 -0.241154 0.612460 9 1 0 3.188340 -0.832411 -0.140918 10 1 0 3.388724 1.647620 -0.285782 11 1 0 2.679143 1.511548 1.331633 12 6 0 0.524851 -0.214573 0.415794 13 6 0 -0.992262 0.007952 0.572405 14 6 0 -1.582308 -1.362929 0.272392 15 8 0 -2.697467 -1.766981 0.428641 16 8 0 -0.600065 -2.180319 -0.299445 17 6 0 0.620182 -1.540114 -0.320274 18 8 0 1.575220 -2.025954 -0.868349 19 1 0 -1.257479 0.276545 1.599698 20 1 0 0.970467 -0.400532 1.401730 21 1 0 1.255875 3.117645 -0.301616 22 1 0 -1.169575 3.290096 -0.381570 23 1 0 -1.597256 0.694420 -1.392018 24 1 0 -3.674242 0.554254 0.007379 25 1 0 -3.079032 1.882708 1.019564 26 1 0 -3.453335 2.172875 -0.688084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9863691 0.6459589 0.4223365 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23194 -19.17493 -19.17194 -19.14389 -10.34810 Alpha occ. eigenvalues -- -10.34611 -10.24209 -10.23667 -10.23460 -10.22780 Alpha occ. eigenvalues -- -10.22207 -10.20738 -10.20531 -10.19177 -1.15136 Alpha occ. eigenvalues -- -1.08532 -1.04665 -1.01926 -0.87849 -0.80647 Alpha occ. eigenvalues -- -0.79704 -0.72528 -0.70720 -0.66132 -0.63499 Alpha occ. eigenvalues -- -0.62908 -0.58368 -0.54476 -0.52488 -0.50672 Alpha occ. eigenvalues -- -0.50127 -0.49397 -0.47374 -0.46728 -0.46412 Alpha occ. eigenvalues -- -0.45735 -0.43144 -0.42866 -0.42243 -0.40803 Alpha occ. eigenvalues -- -0.40549 -0.39284 -0.38117 -0.36324 -0.36050 Alpha occ. eigenvalues -- -0.34628 -0.34102 -0.32870 -0.31261 -0.28890 Alpha occ. eigenvalues -- -0.27658 -0.26352 Alpha virt. eigenvalues -- -0.03854 -0.01370 -0.00498 0.07571 0.08819 Alpha virt. eigenvalues -- 0.09809 0.10836 0.11104 0.12235 0.13363 Alpha virt. eigenvalues -- 0.13777 0.15327 0.15795 0.16433 0.16657 Alpha virt. eigenvalues -- 0.18052 0.18485 0.20077 0.21306 0.22263 Alpha virt. eigenvalues -- 0.23538 0.24437 0.25140 0.27758 0.30459 Alpha virt. eigenvalues -- 0.33328 0.34397 0.35580 0.39067 0.42311 Alpha virt. eigenvalues -- 0.46582 0.48037 0.50117 0.51213 0.51734 Alpha virt. eigenvalues -- 0.54292 0.54978 0.56984 0.58019 0.58528 Alpha virt. eigenvalues -- 0.59316 0.59830 0.62025 0.62306 0.64338 Alpha virt. eigenvalues -- 0.65579 0.67006 0.67794 0.69946 0.70236 Alpha virt. eigenvalues -- 0.71738 0.73558 0.76817 0.76939 0.77756 Alpha virt. eigenvalues -- 0.79560 0.80097 0.81397 0.82398 0.83804 Alpha virt. eigenvalues -- 0.85251 0.86434 0.87015 0.87606 0.88053 Alpha virt. eigenvalues -- 0.88601 0.90471 0.91087 0.92379 0.93265 Alpha virt. eigenvalues -- 0.93995 0.96459 0.96937 0.98512 1.00888 Alpha virt. eigenvalues -- 1.02176 1.04079 1.05747 1.06764 1.08605 Alpha virt. eigenvalues -- 1.09507 1.11615 1.13914 1.15793 1.17023 Alpha virt. eigenvalues -- 1.20782 1.26082 1.30577 1.32434 1.36218 Alpha virt. eigenvalues -- 1.37553 1.38180 1.42445 1.44364 1.45877 Alpha virt. eigenvalues -- 1.47173 1.50111 1.52245 1.55004 1.57005 Alpha virt. eigenvalues -- 1.61103 1.65765 1.67012 1.67401 1.69915 Alpha virt. eigenvalues -- 1.70812 1.72904 1.74789 1.75455 1.76531 Alpha virt. eigenvalues -- 1.77442 1.79760 1.80773 1.81564 1.83904 Alpha virt. eigenvalues -- 1.84408 1.86430 1.90023 1.90615 1.91189 Alpha virt. eigenvalues -- 1.92629 1.94358 1.95666 1.96648 1.98252 Alpha virt. eigenvalues -- 1.98889 2.00341 2.04591 2.08172 2.09521 Alpha virt. eigenvalues -- 2.11173 2.11651 2.14032 2.16610 2.19657 Alpha virt. eigenvalues -- 2.21851 2.25064 2.26601 2.28783 2.31562 Alpha virt. eigenvalues -- 2.33622 2.36150 2.38963 2.42062 2.43805 Alpha virt. eigenvalues -- 2.45687 2.48568 2.49116 2.53035 2.56380 Alpha virt. eigenvalues -- 2.57918 2.60257 2.62404 2.63689 2.66473 Alpha virt. eigenvalues -- 2.67859 2.72060 2.74637 2.78665 2.80205 Alpha virt. eigenvalues -- 2.82396 2.87616 2.93929 2.97735 2.98790 Alpha virt. eigenvalues -- 3.06889 3.14185 3.21330 3.84691 4.02738 Alpha virt. eigenvalues -- 4.10766 4.13322 4.16649 4.23505 4.26659 Alpha virt. eigenvalues -- 4.27868 4.34314 4.47619 4.50440 4.57662 Alpha virt. eigenvalues -- 4.72839 4.87090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127090 0.366597 -0.039545 0.003631 0.000219 -0.000029 2 C 0.366597 4.940588 0.377461 -0.040079 -0.020155 0.002337 3 C -0.039545 0.377461 4.924760 0.663709 -0.028731 -0.005749 4 C 0.003631 -0.040079 0.663709 4.931199 0.340602 -0.036145 5 C 0.000219 -0.020155 -0.028731 0.340602 5.135091 0.379545 6 H -0.000029 0.002337 -0.005749 -0.036145 0.379545 0.589130 7 C 0.000000 0.000267 0.001515 -0.029424 0.349414 -0.041944 8 O 0.000000 -0.000005 -0.000077 0.002759 -0.048932 -0.001271 9 H 0.000000 0.000003 -0.000009 0.000332 0.000465 0.004553 10 H 0.000000 -0.000009 -0.000260 -0.002666 -0.044610 -0.008108 11 H -0.000000 0.000044 0.000369 0.001470 -0.041658 0.006103 12 C 0.004232 -0.034856 -0.018425 -0.038833 0.298016 -0.066236 13 C -0.039770 0.347816 -0.043300 -0.007858 -0.041993 -0.001568 14 C -0.003286 -0.019603 0.003876 0.000372 0.002266 0.000600 15 O -0.004010 -0.000831 0.000023 -0.000004 -0.000038 0.000001 16 O 0.000104 -0.001352 -0.000166 -0.000011 0.000851 0.000154 17 C -0.000093 -0.000264 0.000288 0.001668 -0.013828 -0.000739 18 O 0.000000 0.000034 0.000006 0.000266 0.002251 0.004555 19 H -0.006425 -0.032409 -0.003929 0.001343 0.001861 -0.000098 20 H -0.000114 0.003020 0.000540 0.000448 -0.036898 0.004861 21 H -0.000132 0.005659 -0.037404 0.365071 -0.059908 0.001512 22 H -0.004267 -0.056619 0.367295 -0.035875 0.005412 -0.000150 23 H -0.043478 0.374403 -0.043472 -0.006631 0.002951 0.001164 24 H 0.366402 -0.024948 0.003748 -0.000135 -0.000007 0.000001 25 H 0.374785 -0.037468 -0.003019 0.000216 0.000015 0.000002 26 H 0.367481 -0.030423 -0.003734 0.000060 0.000005 -0.000002 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004232 2 C 0.000267 -0.000005 0.000003 -0.000009 0.000044 -0.034856 3 C 0.001515 -0.000077 -0.000009 -0.000260 0.000369 -0.018425 4 C -0.029424 0.002759 0.000332 -0.002666 0.001470 -0.038833 5 C 0.349414 -0.048932 0.000465 -0.044610 -0.041658 0.298016 6 H -0.041944 -0.001271 0.004553 -0.008108 0.006103 -0.066236 7 C 4.801897 0.275079 -0.033187 0.360392 0.379182 -0.027642 8 O 0.275079 8.251334 0.226428 -0.036452 -0.043613 0.007924 9 H -0.033187 0.226428 0.360884 -0.002820 0.006766 -0.007859 10 H 0.360392 -0.036452 -0.002820 0.641674 -0.049341 0.007104 11 H 0.379182 -0.043613 0.006766 -0.049341 0.603468 -0.009261 12 C -0.027642 0.007924 -0.007859 0.007104 -0.009261 5.416711 13 C 0.002364 0.000478 0.000034 -0.000026 -0.000199 0.280174 14 C -0.000081 0.000007 -0.000004 0.000002 0.000004 -0.042079 15 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.002714 16 O -0.000025 -0.000004 0.000243 0.000001 -0.000002 -0.085335 17 C -0.002449 0.000292 -0.000042 -0.000065 0.000145 0.294679 18 O -0.001304 -0.008051 0.031622 -0.000030 -0.000038 -0.080032 19 H -0.000055 0.000006 -0.000003 0.000001 0.000015 -0.032165 20 H -0.009279 0.011116 -0.000196 0.000851 0.001766 0.357432 21 H -0.003591 0.000064 0.000010 0.005052 0.000037 0.004698 22 H -0.000065 0.000000 -0.000000 0.000005 -0.000015 0.000080 23 H -0.000025 0.000001 -0.000000 0.000000 0.000004 -0.005216 24 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000111 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000037 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000112 13 14 15 16 17 18 1 C -0.039770 -0.003286 -0.004010 0.000104 -0.000093 0.000000 2 C 0.347816 -0.019603 -0.000831 -0.001352 -0.000264 0.000034 3 C -0.043300 0.003876 0.000023 -0.000166 0.000288 0.000006 4 C -0.007858 0.000372 -0.000004 -0.000011 0.001668 0.000266 5 C -0.041993 0.002266 -0.000038 0.000851 -0.013828 0.002251 6 H -0.001568 0.000600 0.000001 0.000154 -0.000739 0.004555 7 C 0.002364 -0.000081 0.000000 -0.000025 -0.002449 -0.001304 8 O 0.000478 0.000007 0.000000 -0.000004 0.000292 -0.008051 9 H 0.000034 -0.000004 0.000000 0.000243 -0.000042 0.031622 10 H -0.000026 0.000002 -0.000000 0.000001 -0.000065 -0.000030 11 H -0.000199 0.000004 -0.000000 -0.000002 0.000145 -0.000038 12 C 0.280174 -0.042079 0.002714 -0.085335 0.294679 -0.080032 13 C 5.368788 0.280688 -0.070693 -0.092138 -0.038768 0.002578 14 C 0.280688 4.398760 0.596225 0.216296 -0.027440 0.000150 15 O -0.070693 0.596225 7.953275 -0.064785 0.000155 -0.000027 16 O -0.092138 0.216296 -0.064785 8.292999 0.232070 -0.062562 17 C -0.038768 -0.027440 0.000155 0.232070 4.377428 0.563984 18 O 0.002578 0.000150 -0.000027 -0.062562 0.563984 8.000023 19 H 0.358406 -0.029615 -0.000063 0.002080 0.004225 -0.000058 20 H -0.028072 0.003366 -0.000004 0.001359 -0.029235 -0.001198 21 H 0.000106 0.000007 0.000000 0.000001 -0.000093 -0.000001 22 H 0.004006 -0.000084 0.000000 0.000000 0.000012 0.000000 23 H -0.049239 -0.003143 -0.000102 0.001086 0.002619 -0.000075 24 H -0.006436 0.003454 0.010416 0.000082 0.000002 0.000000 25 H -0.006457 -0.000271 0.000103 -0.000003 0.000003 -0.000000 26 H 0.004625 0.000072 0.000092 0.000002 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.006425 -0.000114 -0.000132 -0.004267 -0.043478 0.366402 2 C -0.032409 0.003020 0.005659 -0.056619 0.374403 -0.024948 3 C -0.003929 0.000540 -0.037404 0.367295 -0.043472 0.003748 4 C 0.001343 0.000448 0.365071 -0.035875 -0.006631 -0.000135 5 C 0.001861 -0.036898 -0.059908 0.005412 0.002951 -0.000007 6 H -0.000098 0.004861 0.001512 -0.000150 0.001164 0.000001 7 C -0.000055 -0.009279 -0.003591 -0.000065 -0.000025 -0.000000 8 O 0.000006 0.011116 0.000064 0.000000 0.000001 0.000000 9 H -0.000003 -0.000196 0.000010 -0.000000 -0.000000 -0.000000 10 H 0.000001 0.000851 0.005052 0.000005 0.000000 0.000000 11 H 0.000015 0.001766 0.000037 -0.000015 0.000004 0.000000 12 C -0.032165 0.357432 0.004698 0.000080 -0.005216 0.000111 13 C 0.358406 -0.028072 0.000106 0.004006 -0.049239 -0.006436 14 C -0.029615 0.003366 0.000007 -0.000084 -0.003143 0.003454 15 O -0.000063 -0.000004 0.000000 0.000000 -0.000102 0.010416 16 O 0.002080 0.001359 0.000001 0.000000 0.001086 0.000082 17 C 0.004225 -0.029235 -0.000093 0.000012 0.002619 0.000002 18 O -0.000058 -0.001198 -0.000001 0.000000 -0.000075 0.000000 19 H 0.547493 -0.006448 -0.000021 0.000202 0.006120 0.000146 20 H -0.006448 0.511795 -0.000013 0.000014 -0.000014 -0.000001 21 H -0.000021 -0.000013 0.589098 -0.008013 -0.000166 0.000002 22 H 0.000202 0.000014 -0.008013 0.583079 0.002756 0.000077 23 H 0.006120 -0.000014 -0.000166 0.002756 0.605472 -0.002060 24 H 0.000146 -0.000001 0.000002 0.000077 -0.002060 0.516568 25 H 0.006137 -0.000001 -0.000010 0.000851 0.005421 -0.026759 26 H 0.000134 0.000002 -0.000005 0.003469 -0.003221 -0.025185 25 26 1 C 0.374785 0.367481 2 C -0.037468 -0.030423 3 C -0.003019 -0.003734 4 C 0.000216 0.000060 5 C 0.000015 0.000005 6 H 0.000002 -0.000002 7 C 0.000000 0.000000 8 O 0.000000 -0.000000 9 H -0.000000 -0.000000 10 H 0.000000 0.000000 11 H 0.000000 -0.000000 12 C 0.000037 -0.000112 13 C -0.006457 0.004625 14 C -0.000271 0.000072 15 O 0.000103 0.000092 16 O -0.000003 0.000002 17 C 0.000003 0.000000 18 O -0.000000 -0.000000 19 H 0.006137 0.000134 20 H -0.000001 0.000002 21 H -0.000010 -0.000005 22 H 0.000851 0.003469 23 H 0.005421 -0.003221 24 H -0.026759 -0.025185 25 H 0.566678 -0.030367 26 H -0.030367 0.564655 Mulliken charges: 1 1 C -0.469394 2 C -0.119209 3 C -0.115773 4 C -0.115486 5 C -0.182206 6 H 0.167521 7 C -0.021040 8 O -0.637085 9 H 0.412780 10 H 0.129306 11 H 0.144754 12 C -0.225861 13 C -0.223545 14 C 0.619461 15 O -0.422447 16 O -0.440946 17 C 0.635447 18 O -0.452093 19 H 0.183120 20 H 0.214905 21 H 0.138038 22 H 0.137830 23 H 0.154845 24 H 0.184520 25 H 0.150107 26 H 0.152453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017685 2 C 0.035636 3 C 0.022057 4 C 0.022552 5 C -0.014685 7 C 0.253020 8 O -0.224305 12 C -0.010957 13 C -0.040425 14 C 0.619461 15 O -0.422447 16 O -0.440946 17 C 0.635447 18 O -0.452093 Electronic spatial extent (au): = 2635.2757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6836 Y= 4.3303 Z= 0.0175 Tot= 4.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.4685 YY= -86.1522 ZZ= -80.1749 XY= -1.9827 XZ= -1.5875 YZ= -2.0587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8700 YY= 0.4463 ZZ= 6.4236 XY= -1.9827 XZ= -1.5875 YZ= -2.0587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8458 YYY= 8.9703 ZZZ= 3.3205 XYY= 10.8173 XXY= 23.3157 XXZ= -20.2098 XZZ= -2.3477 YZZ= -7.3071 YYZ= 5.8766 XYZ= -2.5229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2080.3061 YYYY= -1227.0348 ZZZZ= -201.8688 XXXY= -27.7490 XXXZ= -44.2747 YYYX= -6.3023 YYYZ= -16.2045 ZZZX= -3.0592 ZZZY= 7.8843 XXYY= -531.4784 XXZZ= -356.9565 YYZZ= -246.3392 XXYZ= 10.5633 YYXZ= 14.2048 ZZXY= 7.2570 N-N= 9.401146255690D+02 E-N=-3.487235667799D+03 KE= 6.829678800599D+02 B after Tr= -0.015235 0.052712 0.032290 Rot= 0.999818 -0.002994 0.003269 0.018531 Ang= -2.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 C,5,B6,4,A5,3,D4,0 O,7,B7,5,A6,4,D5,0 H,8,B8,7,A7,5,D6,0 H,7,B9,5,A8,4,D7,0 H,7,B10,5,A9,4,D8,0 C,5,B11,4,A10,3,D9,0 C,12,B12,5,A11,4,D10,0 C,13,B13,12,A12,5,D11,0 O,14,B14,13,A13,12,D12,0 O,14,B15,13,A14,12,D13,0 C,12,B16,13,A15,14,D14,0 O,17,B17,12,A16,13,D15,0 H,13,B18,12,A17,17,D16,0 H,12,B19,13,A18,14,D17,0 H,4,B20,3,A19,2,D18,0 H,3,B21,2,A20,1,D19,0 H,2,B22,1,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.53451334 B2=1.51337034 B3=1.3346038 B4=1.50829682 B5=1.10166251 B6=1.54288388 B7=1.41398143 B8=0.97416668 B9=1.10276885 B10=1.09729122 B11=1.55357566 B12=1.54132309 B13=1.52232607 B14=1.1963488 B15=1.39997331 B16=1.51919145 B17=1.20354662 B18=1.09444573 B19=1.09782748 B20=1.08902397 B21=1.08857225 B22=1.10262316 B23=1.09287723 B24=1.09694081 B25=1.0957036 A1=112.23344555 A2=122.5447124 A3=122.60327808 A4=107.82143229 A5=111.74888467 A6=113.35354901 A7=108.66115235 A8=108.55462736 A9=109.58563067 A10=111.96589258 A11=118.18932412 A12=103.38378444 A13=129.76874596 A14=109.5319378 A15=103.7075165 A16=128.51001904 A17=111.67422083 A18=109.43477813 A19=120.27771167 A20=117.15100861 A21=108.01488846 A22=111.38559542 A23=110.66138959 A24=110.27672357 D1=162.15455697 D2=0.93143641 D3=87.19642219 D4=-155.81121216 D5=169.14980326 D6=40.68783062 D7=-65.95636793 D8=50.88668886 D9=-30.75842179 D10=19.05217817 D11=139.64219771 D12=168.96556333 D13=-12.88273051 D14=15.27503931 D15=166.13401643 D16=131.36207568 D17=-96.55707133 D18=178.69887069 D19=-18.6878308 D20=-119.14209511 D21=-179.23933667 D22=-58.92444118 D23=60.31125478 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\23-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H12O4 D-A Exo p roduct 2\\0,1\C,0.0592616389,0.1699498998,-0.0374857985\C,-0.018434588 1,0.0068501854,1.4863557177\C,1.3507159322,-0.1117877593,2.120107787\C ,1.5580555699,0.0857988012,3.4236173315\C,0.4433865522,0.4242407612,4. 3817036094\H,0.004922596,-0.5220302104,4.736641492\C,0.9670829549,1.16 65459069,5.6287865262\O,-0.0624106877,1.713394061,6.42906362\H,-0.7945 244788,1.0724494689,6.4759694402\H,1.6104907724,0.4785901925,6.2022343 829\H,1.5918664981,2.0131967879,5.3175377181\C,-0.6902125536,1.2324105 186,3.6922023039\C,-0.7817615287,1.191438044,2.1541460906\C,-2.2786899 269,1.100638021,1.8925406587\O,-2.8850958928,1.2188112981,0.8680616043 \O,-2.9447186023,0.795990115,3.0856545313\C,-2.0658567292,0.7755825843 ,4.1470143585\O,-2.415034609,0.4282690645,5.2451821889\H,-0.4116306784 ,2.1170352853,1.702389124\H,-0.6087879489,2.2752032992,4.0256365804\H, 2.5557130401,-0.0299187775,3.8446425406\H,2.1784721074,-0.38310872,1.4 67272283\H,-0.5783271968,-0.9181980662,1.7021886169\H,-0.9356483403,0. 2676939386,-0.4790521758\H,0.6392849148,1.0625950058,-0.3021305759\H,0 .5544046381,-0.6977451794,-0.487491397\\Version=ES64L-G16RevC.01\State =1-A\HF=-689.1781516\RMSD=6.297e-09\RMSF=2.393e-05\Dipole=1.5808882,-0 .3446668,-0.5974032\Quadrupole=-0.9975734,4.911258,-3.9136846,-1.14250 81,-2.4687979,-1.6718876\PG=C01 [X(C10H12O4)]\\@ The archive entry for this job was punched. Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 1 hours 31 minutes 57.5 seconds. Elapsed time: 0 days 0 hours 7 minutes 43.4 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 07:41:32 2020. 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-13362/556250/Gau-24366.chk" -------------------------- C10H12O4 D-A Exo product 2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0592616389,0.1699498998,-0.0374857985 C,0,-0.0184345881,0.0068501854,1.4863557177 C,0,1.3507159322,-0.1117877593,2.120107787 C,0,1.5580555699,0.0857988012,3.4236173315 C,0,0.4433865522,0.4242407612,4.3817036094 H,0,0.004922596,-0.5220302104,4.736641492 C,0,0.9670829549,1.1665459069,5.6287865262 O,0,-0.0624106877,1.713394061,6.42906362 H,0,-0.7945244788,1.0724494689,6.4759694402 H,0,1.6104907724,0.4785901925,6.2022343829 H,0,1.5918664981,2.0131967879,5.3175377181 C,0,-0.6902125536,1.2324105186,3.6922023039 C,0,-0.7817615287,1.191438044,2.1541460906 C,0,-2.2786899269,1.100638021,1.8925406587 O,0,-2.8850958928,1.2188112981,0.8680616043 O,0,-2.9447186023,0.795990115,3.0856545313 C,0,-2.0658567292,0.7755825843,4.1470143585 O,0,-2.415034609,0.4282690645,5.2451821889 H,0,-0.4116306784,2.1170352853,1.702389124 H,0,-0.6087879489,2.2752032992,4.0256365804 H,0,2.5557130401,-0.0299187775,3.8446425406 H,0,2.1784721074,-0.38310872,1.467272283 H,0,-0.5783271968,-0.9181980662,1.7021886169 H,0,-0.9356483403,0.2676939386,-0.4790521758 H,0,0.6392849148,1.0625950058,-0.3021305759 H,0,0.5544046381,-0.6977451794,-0.487491397 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 calculate D2E/DX2 analytically ! ! R2 R(1,24) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5134 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5594 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.1026 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3346 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5083 calculate D2E/DX2 analytically ! ! R11 R(4,21) 1.089 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1017 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5429 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.5536 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.414 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.1028 calculate D2E/DX2 analytically ! ! R17 R(7,11) 1.0973 calculate D2E/DX2 analytically ! ! R18 R(8,9) 0.9742 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5413 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.5192 calculate D2E/DX2 analytically ! ! R21 R(12,20) 1.0978 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5223 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.0944 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.1963 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.4 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3782 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.2035 calculate D2E/DX2 analytically ! ! A1 A(2,1,24) 111.3856 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 110.6614 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 110.2767 calculate D2E/DX2 analytically ! ! A4 A(24,1,25) 108.126 calculate D2E/DX2 analytically ! ! A5 A(24,1,26) 108.4377 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 107.8418 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.2334 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 111.6719 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 108.0149 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 108.8483 calculate D2E/DX2 analytically ! ! A11 A(3,2,23) 108.1588 calculate D2E/DX2 analytically ! ! A12 A(13,2,23) 107.7529 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 122.5447 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 117.151 calculate D2E/DX2 analytically ! ! A15 A(4,3,22) 120.2989 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.6033 calculate D2E/DX2 analytically ! ! A17 A(3,4,21) 120.2777 calculate D2E/DX2 analytically ! ! A18 A(5,4,21) 117.0835 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.8214 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 111.7489 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 111.9659 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 106.7341 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 107.4218 calculate D2E/DX2 analytically ! ! A24 A(7,5,12) 110.8622 calculate D2E/DX2 analytically ! ! A25 A(5,7,8) 113.3535 calculate D2E/DX2 analytically ! ! A26 A(5,7,10) 108.5546 calculate D2E/DX2 analytically ! ! A27 A(5,7,11) 109.5856 calculate D2E/DX2 analytically ! ! A28 A(8,7,10) 111.8238 calculate D2E/DX2 analytically ! ! A29 A(8,7,11) 106.0631 calculate D2E/DX2 analytically ! ! A30 A(10,7,11) 107.2559 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 108.6612 calculate D2E/DX2 analytically ! ! A32 A(5,12,13) 118.1893 calculate D2E/DX2 analytically ! ! A33 A(5,12,17) 111.8038 calculate D2E/DX2 analytically ! ! A34 A(5,12,20) 107.7706 calculate D2E/DX2 analytically ! ! A35 A(13,12,17) 103.7075 calculate D2E/DX2 analytically ! ! A36 A(13,12,20) 109.4348 calculate D2E/DX2 analytically ! ! A37 A(17,12,20) 105.1807 calculate D2E/DX2 analytically ! ! A38 A(2,13,12) 114.7358 calculate D2E/DX2 analytically ! ! A39 A(2,13,14) 111.2491 calculate D2E/DX2 analytically ! ! A40 A(2,13,19) 107.4655 calculate D2E/DX2 analytically ! ! A41 A(12,13,14) 103.3838 calculate D2E/DX2 analytically ! ! A42 A(12,13,19) 111.6742 calculate D2E/DX2 analytically ! ! A43 A(14,13,19) 108.1833 calculate D2E/DX2 analytically ! ! A44 A(13,14,15) 129.7687 calculate D2E/DX2 analytically ! ! A45 A(13,14,16) 109.5319 calculate D2E/DX2 analytically ! ! A46 A(15,14,16) 120.6742 calculate D2E/DX2 analytically ! ! A47 A(14,16,17) 110.8654 calculate D2E/DX2 analytically ! ! A48 A(12,17,16) 110.0256 calculate D2E/DX2 analytically ! ! A49 A(12,17,18) 128.51 calculate D2E/DX2 analytically ! ! A50 A(16,17,18) 121.4639 calculate D2E/DX2 analytically ! ! D1 D(24,1,2,3) -179.2393 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,13) -56.6919 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,23) 61.6186 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,3) -58.9244 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,13) 63.623 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,23) -178.0665 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) 60.3113 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,13) -177.1413 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,23) -58.8308 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 162.1546 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,22) -18.6878 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,4) 38.0226 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,22) -142.8198 calculate D2E/DX2 analytically ! ! D14 D(23,2,3,4) -78.7878 calculate D2E/DX2 analytically ! ! D15 D(23,2,3,22) 100.3698 calculate D2E/DX2 analytically ! ! D16 D(1,2,13,12) -169.753 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,14) 73.3365 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,19) -44.9157 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,12) -45.2892 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,14) -162.1997 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,19) 79.5481 calculate D2E/DX2 analytically ! ! D22 D(23,2,13,12) 71.7801 calculate D2E/DX2 analytically ! ! D23 D(23,2,13,14) -45.1304 calculate D2E/DX2 analytically ! ! D24 D(23,2,13,19) -163.3826 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.9314 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,21) 178.6989 calculate D2E/DX2 analytically ! ! D27 D(22,3,4,5) -178.2004 calculate D2E/DX2 analytically ! ! D28 D(22,3,4,21) -0.433 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 87.1964 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,7) -155.8112 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) -30.7584 calculate D2E/DX2 analytically ! ! D32 D(21,4,5,6) -90.6381 calculate D2E/DX2 analytically ! ! D33 D(21,4,5,7) 26.3542 calculate D2E/DX2 analytically ! ! D34 D(21,4,5,12) 151.407 calculate D2E/DX2 analytically ! ! D35 D(4,5,7,8) 169.1498 calculate D2E/DX2 analytically ! ! D36 D(4,5,7,10) -65.9564 calculate D2E/DX2 analytically ! ! D37 D(4,5,7,11) 50.8867 calculate D2E/DX2 analytically ! ! D38 D(6,5,7,8) -73.2031 calculate D2E/DX2 analytically ! ! D39 D(6,5,7,10) 51.6907 calculate D2E/DX2 analytically ! ! D40 D(6,5,7,11) 168.5338 calculate D2E/DX2 analytically ! ! D41 D(12,5,7,8) 43.487 calculate D2E/DX2 analytically ! ! D42 D(12,5,7,10) 168.3808 calculate D2E/DX2 analytically ! ! D43 D(12,5,7,11) -74.7761 calculate D2E/DX2 analytically ! ! D44 D(4,5,12,13) 19.0522 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,17) 139.3157 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,20) -105.5724 calculate D2E/DX2 analytically ! ! D47 D(6,5,12,13) -99.1406 calculate D2E/DX2 analytically ! ! D48 D(6,5,12,17) 21.1229 calculate D2E/DX2 analytically ! ! D49 D(6,5,12,20) 136.2347 calculate D2E/DX2 analytically ! ! D50 D(7,5,12,13) 144.5934 calculate D2E/DX2 analytically ! ! D51 D(7,5,12,17) -95.143 calculate D2E/DX2 analytically ! ! D52 D(7,5,12,20) 19.9688 calculate D2E/DX2 analytically ! ! D53 D(5,7,8,9) 40.6878 calculate D2E/DX2 analytically ! ! D54 D(10,7,8,9) -82.4236 calculate D2E/DX2 analytically ! ! D55 D(11,7,8,9) 160.9719 calculate D2E/DX2 analytically ! ! D56 D(5,12,13,2) 18.3237 calculate D2E/DX2 analytically ! ! D57 D(5,12,13,14) 139.6422 calculate D2E/DX2 analytically ! ! D58 D(5,12,13,19) -104.2708 calculate D2E/DX2 analytically ! ! D59 D(17,12,13,2) -106.0435 calculate D2E/DX2 analytically ! ! D60 D(17,12,13,14) 15.275 calculate D2E/DX2 analytically ! ! D61 D(17,12,13,19) 131.3621 calculate D2E/DX2 analytically ! ! D62 D(20,12,13,2) 142.1244 calculate D2E/DX2 analytically ! ! D63 D(20,12,13,14) -96.5571 calculate D2E/DX2 analytically ! ! D64 D(20,12,13,19) 19.53 calculate D2E/DX2 analytically ! ! D65 D(5,12,17,16) -142.024 calculate D2E/DX2 analytically ! ! D66 D(5,12,17,18) 37.7245 calculate D2E/DX2 analytically ! ! D67 D(13,12,17,16) -13.6145 calculate D2E/DX2 analytically ! ! D68 D(13,12,17,18) 166.134 calculate D2E/DX2 analytically ! ! D69 D(20,12,17,16) 101.2866 calculate D2E/DX2 analytically ! ! D70 D(20,12,17,18) -78.9649 calculate D2E/DX2 analytically ! ! D71 D(2,13,14,15) -67.3915 calculate D2E/DX2 analytically ! ! D72 D(2,13,14,16) 110.7602 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) 168.9656 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,16) -12.8827 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 50.4273 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,16) -131.421 calculate D2E/DX2 analytically ! ! D77 D(13,14,16,17) 4.7585 calculate D2E/DX2 analytically ! ! D78 D(15,14,16,17) -176.8932 calculate D2E/DX2 analytically ! ! D79 D(14,16,17,12) 5.8592 calculate D2E/DX2 analytically ! ! D80 D(14,16,17,18) -173.9101 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 0.059262 0.169950 -0.037486 2 6 0 -0.018435 0.006850 1.486356 3 6 0 1.350716 -0.111788 2.120108 4 6 0 1.558056 0.085799 3.423617 5 6 0 0.443387 0.424241 4.381704 6 1 0 0.004923 -0.522030 4.736641 7 6 0 0.967083 1.166546 5.628787 8 8 0 -0.062411 1.713394 6.429064 9 1 0 -0.794524 1.072449 6.475969 10 1 0 1.610491 0.478590 6.202234 11 1 0 1.591866 2.013197 5.317538 12 6 0 -0.690213 1.232411 3.692202 13 6 0 -0.781762 1.191438 2.154146 14 6 0 -2.278690 1.100638 1.892541 15 8 0 -2.885096 1.218811 0.868062 16 8 0 -2.944719 0.795990 3.085655 17 6 0 -2.065857 0.775583 4.147014 18 8 0 -2.415035 0.428269 5.245182 19 1 0 -0.411631 2.117035 1.702389 20 1 0 -0.608788 2.275203 4.025637 21 1 0 2.555713 -0.029919 3.844643 22 1 0 2.178472 -0.383109 1.467272 23 1 0 -0.578327 -0.918198 1.702189 24 1 0 -0.935648 0.267694 -0.479052 25 1 0 0.639285 1.062595 -0.302131 26 1 0 0.554405 -0.697745 -0.487491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534513 0.000000 3 C 2.530304 1.513370 0.000000 4 C 3.772625 2.498907 1.334604 0.000000 5 C 4.443135 2.961509 2.495073 1.508297 0.000000 6 H 4.824322 3.293117 2.970809 2.122666 1.101663 7 C 5.824430 4.413148 3.753950 2.525873 1.542884 8 O 6.649307 5.229205 4.888284 3.782550 2.471726 9 H 6.630879 5.160820 4.997800 3.978061 2.517647 10 H 6.437055 5.011532 4.132770 2.806732 2.163196 11 H 5.867087 4.614808 3.846722 2.702395 2.172458 12 C 3.949824 2.611330 2.905811 2.538024 1.553576 13 C 2.560080 1.559442 2.499403 2.882488 2.655483 14 C 3.171309 2.543642 3.833321 4.253788 3.750086 15 O 3.254131 3.173151 4.613048 5.249398 4.904673 16 O 4.378336 3.426899 4.495231 4.570948 3.646532 17 C 4.732120 3.444124 4.070472 3.759235 2.544567 18 O 5.839131 4.477730 4.923274 4.384157 2.985998 19 H 2.653308 2.157349 2.871934 3.311829 3.282580 20 H 4.624645 3.455704 3.628832 3.138651 2.158684 21 H 4.619863 3.491290 2.105407 1.089024 2.226346 22 H 2.657296 2.231329 1.088572 2.105250 3.486581 23 H 2.148733 1.102623 2.132173 2.921551 3.166361 24 H 1.092877 2.184525 3.482399 4.634919 5.055016 25 H 1.096941 2.178503 2.784340 3.959731 4.731192 26 H 1.095704 2.172711 2.788733 4.113153 4.998023 6 7 8 9 10 6 H 0.000000 7 C 2.138449 0.000000 8 O 2.804630 1.413981 0.000000 9 H 2.491334 1.956996 0.974167 0.000000 10 H 2.393126 1.102769 2.091600 2.492328 0.000000 11 H 3.046836 1.097291 2.015442 2.814575 1.771455 12 C 2.156879 2.549770 2.848840 2.790310 3.487369 13 C 3.197519 3.890013 4.366328 4.323480 4.755843 14 C 3.992098 4.949638 5.086001 4.817817 5.838333 15 O 5.133093 6.124256 6.255950 5.986697 7.015100 16 O 3.628129 4.680494 4.508627 4.024177 5.528449 17 C 2.513879 3.398121 3.178213 2.669915 4.222282 18 O 2.649127 3.482948 2.930522 2.134446 4.138035 19 H 4.042879 4.268592 4.756714 4.901514 5.198277 20 H 2.950709 2.506508 2.527967 2.735918 3.590347 21 H 2.746701 2.671786 4.070988 4.400362 2.590418 22 H 3.928408 4.602944 5.834060 6.003699 4.846132 23 H 3.115290 4.706657 5.434592 5.176717 5.195417 24 H 5.358339 6.460187 7.111586 7.002847 7.153104 25 H 5.320026 5.940878 6.798889 6.928098 6.602353 26 H 5.255889 6.407397 7.350700 7.310471 6.873974 11 12 13 14 15 11 H 0.000000 12 C 2.908475 0.000000 13 C 4.039362 1.541323 0.000000 14 C 5.248293 2.404040 1.522326 0.000000 15 O 6.361767 3.576796 2.465518 1.196349 0.000000 16 O 5.200336 2.375113 2.387985 1.399973 2.258329 17 C 4.034942 1.519191 2.406940 2.287709 3.408685 18 O 4.309581 2.456298 3.578339 3.422116 4.472706 19 H 4.134499 2.195342 1.094446 2.134275 2.760605 20 H 2.565256 1.097827 2.169549 2.952672 4.033339 21 H 2.696802 3.486079 3.935509 5.334821 6.326276 22 H 4.572847 3.973609 3.422569 4.716848 5.344616 23 H 5.135520 2.932199 2.167075 2.646350 3.253269 24 H 6.560150 4.288389 2.794766 2.849914 2.553367 25 H 5.778558 4.213205 2.840646 3.651384 3.716855 26 H 6.490292 4.769110 3.511780 4.114020 4.164238 16 17 18 19 20 16 O 0.000000 17 C 1.378151 0.000000 18 O 2.253740 1.203547 0.000000 19 H 3.174133 3.242245 4.406466 0.000000 20 H 2.920310 2.094432 2.856744 2.336957 0.000000 21 H 5.613638 4.700975 5.184571 4.243087 3.919236 22 H 5.500593 5.151496 6.002603 3.607580 4.623924 23 H 3.232990 3.325479 4.211801 3.039807 3.949323 24 H 4.125845 4.789135 5.914493 2.907464 4.942586 25 H 4.938952 5.214888 6.364269 2.496871 4.664512 26 H 5.219433 5.524048 6.553550 3.694833 5.528089 21 22 23 24 25 21 H 0.000000 22 H 2.432888 0.000000 23 H 3.898892 2.818058 0.000000 24 H 5.565295 3.729540 2.508352 0.000000 25 H 4.697021 2.754985 3.069758 1.773015 0.000000 26 H 4.818569 2.560799 2.475152 1.775500 1.772106 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.038012 1.442806 0.015531 2 6 0 -1.592055 1.099180 -0.366386 3 6 0 -0.689594 2.313807 -0.343259 4 6 0 0.640780 2.218983 -0.295497 5 6 0 1.361097 0.893881 -0.281071 6 1 0 1.515336 0.582565 -1.326515 7 6 0 2.760218 1.010663 0.358705 8 8 0 3.366770 -0.241154 0.612460 9 1 0 3.188340 -0.832411 -0.140918 10 1 0 3.388724 1.647620 -0.285782 11 1 0 2.679143 1.511548 1.331633 12 6 0 0.524851 -0.214573 0.415794 13 6 0 -0.992262 0.007952 0.572405 14 6 0 -1.582308 -1.362929 0.272392 15 8 0 -2.697467 -1.766981 0.428641 16 8 0 -0.600065 -2.180319 -0.299445 17 6 0 0.620182 -1.540114 -0.320274 18 8 0 1.575220 -2.025954 -0.868349 19 1 0 -1.257479 0.276545 1.599698 20 1 0 0.970467 -0.400532 1.401730 21 1 0 1.255875 3.117645 -0.301616 22 1 0 -1.169575 3.290096 -0.381570 23 1 0 -1.597256 0.694420 -1.392018 24 1 0 -3.674242 0.554254 0.007379 25 1 0 -3.079032 1.882708 1.019564 26 1 0 -3.453335 2.172875 -0.688084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9863691 0.6459589 0.4223365 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.1146255690 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556250/Gau-24366.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.178151555 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 234 NOA= 52 NOB= 52 NVA= 182 NVB= 182 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=390758392. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 1.16D+02 5.06D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 2.74D+01 1.24D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 2.59D-01 7.86D-02. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 7.31D-04 3.45D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 1.56D-06 1.39D-04. 55 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 2.14D-09 3.94D-06. 4 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 2.24D-12 1.43D-07. 2 vectors produced by pass 7 Test12= 1.17D-14 1.23D-09 XBig12= 2.32D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 81 vectors. Isotropic polarizability for W= 0.000000 105.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23194 -19.17493 -19.17194 -19.14389 -10.34810 Alpha occ. eigenvalues -- -10.34611 -10.24209 -10.23667 -10.23460 -10.22780 Alpha occ. eigenvalues -- -10.22207 -10.20738 -10.20531 -10.19177 -1.15136 Alpha occ. eigenvalues -- -1.08532 -1.04665 -1.01926 -0.87849 -0.80647 Alpha occ. eigenvalues -- -0.79704 -0.72528 -0.70720 -0.66132 -0.63499 Alpha occ. eigenvalues -- -0.62908 -0.58368 -0.54476 -0.52488 -0.50672 Alpha occ. eigenvalues -- -0.50127 -0.49397 -0.47374 -0.46728 -0.46412 Alpha occ. eigenvalues -- -0.45735 -0.43144 -0.42866 -0.42243 -0.40803 Alpha occ. eigenvalues -- -0.40549 -0.39284 -0.38117 -0.36324 -0.36050 Alpha occ. eigenvalues -- -0.34628 -0.34102 -0.32870 -0.31261 -0.28890 Alpha occ. eigenvalues -- -0.27658 -0.26352 Alpha virt. eigenvalues -- -0.03854 -0.01370 -0.00498 0.07571 0.08819 Alpha virt. eigenvalues -- 0.09809 0.10836 0.11104 0.12235 0.13363 Alpha virt. eigenvalues -- 0.13777 0.15327 0.15795 0.16433 0.16657 Alpha virt. eigenvalues -- 0.18052 0.18485 0.20077 0.21306 0.22263 Alpha virt. eigenvalues -- 0.23538 0.24437 0.25140 0.27758 0.30459 Alpha virt. eigenvalues -- 0.33328 0.34397 0.35580 0.39067 0.42311 Alpha virt. eigenvalues -- 0.46582 0.48037 0.50117 0.51213 0.51734 Alpha virt. eigenvalues -- 0.54292 0.54978 0.56984 0.58019 0.58528 Alpha virt. eigenvalues -- 0.59316 0.59830 0.62025 0.62306 0.64338 Alpha virt. eigenvalues -- 0.65579 0.67006 0.67794 0.69946 0.70236 Alpha virt. eigenvalues -- 0.71738 0.73558 0.76817 0.76939 0.77756 Alpha virt. eigenvalues -- 0.79560 0.80097 0.81397 0.82398 0.83804 Alpha virt. eigenvalues -- 0.85251 0.86434 0.87015 0.87606 0.88053 Alpha virt. eigenvalues -- 0.88601 0.90471 0.91087 0.92379 0.93265 Alpha virt. eigenvalues -- 0.93995 0.96459 0.96937 0.98512 1.00888 Alpha virt. eigenvalues -- 1.02176 1.04079 1.05747 1.06764 1.08605 Alpha virt. eigenvalues -- 1.09507 1.11615 1.13914 1.15793 1.17023 Alpha virt. eigenvalues -- 1.20782 1.26082 1.30577 1.32434 1.36218 Alpha virt. eigenvalues -- 1.37553 1.38180 1.42445 1.44364 1.45877 Alpha virt. eigenvalues -- 1.47173 1.50111 1.52245 1.55004 1.57005 Alpha virt. eigenvalues -- 1.61103 1.65765 1.67012 1.67401 1.69915 Alpha virt. eigenvalues -- 1.70812 1.72904 1.74789 1.75455 1.76531 Alpha virt. eigenvalues -- 1.77442 1.79760 1.80773 1.81564 1.83904 Alpha virt. eigenvalues -- 1.84408 1.86430 1.90023 1.90615 1.91189 Alpha virt. eigenvalues -- 1.92629 1.94358 1.95666 1.96648 1.98252 Alpha virt. eigenvalues -- 1.98889 2.00341 2.04591 2.08172 2.09521 Alpha virt. eigenvalues -- 2.11173 2.11651 2.14032 2.16610 2.19657 Alpha virt. eigenvalues -- 2.21851 2.25064 2.26601 2.28783 2.31562 Alpha virt. eigenvalues -- 2.33622 2.36150 2.38963 2.42062 2.43805 Alpha virt. eigenvalues -- 2.45687 2.48568 2.49116 2.53035 2.56380 Alpha virt. eigenvalues -- 2.57918 2.60257 2.62404 2.63689 2.66473 Alpha virt. eigenvalues -- 2.67859 2.72060 2.74637 2.78665 2.80205 Alpha virt. eigenvalues -- 2.82396 2.87616 2.93929 2.97735 2.98790 Alpha virt. eigenvalues -- 3.06889 3.14185 3.21330 3.84691 4.02738 Alpha virt. eigenvalues -- 4.10766 4.13322 4.16649 4.23505 4.26659 Alpha virt. eigenvalues -- 4.27868 4.34314 4.47619 4.50440 4.57662 Alpha virt. eigenvalues -- 4.72839 4.87090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127090 0.366597 -0.039545 0.003631 0.000219 -0.000029 2 C 0.366597 4.940588 0.377461 -0.040079 -0.020155 0.002337 3 C -0.039545 0.377461 4.924759 0.663709 -0.028731 -0.005749 4 C 0.003631 -0.040079 0.663709 4.931199 0.340602 -0.036145 5 C 0.000219 -0.020155 -0.028731 0.340602 5.135090 0.379545 6 H -0.000029 0.002337 -0.005749 -0.036145 0.379545 0.589130 7 C 0.000000 0.000267 0.001515 -0.029424 0.349414 -0.041944 8 O 0.000000 -0.000005 -0.000077 0.002759 -0.048932 -0.001271 9 H 0.000000 0.000003 -0.000009 0.000332 0.000465 0.004553 10 H 0.000000 -0.000009 -0.000260 -0.002666 -0.044610 -0.008108 11 H -0.000000 0.000044 0.000369 0.001470 -0.041658 0.006103 12 C 0.004232 -0.034856 -0.018425 -0.038833 0.298016 -0.066236 13 C -0.039770 0.347816 -0.043300 -0.007858 -0.041993 -0.001568 14 C -0.003286 -0.019603 0.003876 0.000372 0.002266 0.000600 15 O -0.004010 -0.000831 0.000023 -0.000004 -0.000038 0.000001 16 O 0.000104 -0.001352 -0.000166 -0.000011 0.000851 0.000154 17 C -0.000093 -0.000264 0.000288 0.001668 -0.013828 -0.000739 18 O 0.000000 0.000034 0.000006 0.000266 0.002251 0.004555 19 H -0.006425 -0.032409 -0.003929 0.001343 0.001861 -0.000098 20 H -0.000114 0.003020 0.000540 0.000448 -0.036898 0.004861 21 H -0.000132 0.005659 -0.037404 0.365071 -0.059908 0.001512 22 H -0.004267 -0.056619 0.367295 -0.035875 0.005412 -0.000150 23 H -0.043478 0.374403 -0.043472 -0.006631 0.002951 0.001164 24 H 0.366402 -0.024948 0.003748 -0.000135 -0.000007 0.000001 25 H 0.374785 -0.037468 -0.003019 0.000216 0.000015 0.000002 26 H 0.367481 -0.030423 -0.003734 0.000060 0.000005 -0.000002 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004232 2 C 0.000267 -0.000005 0.000003 -0.000009 0.000044 -0.034856 3 C 0.001515 -0.000077 -0.000009 -0.000260 0.000369 -0.018425 4 C -0.029424 0.002759 0.000332 -0.002666 0.001470 -0.038833 5 C 0.349414 -0.048932 0.000465 -0.044610 -0.041658 0.298016 6 H -0.041944 -0.001271 0.004553 -0.008108 0.006103 -0.066236 7 C 4.801897 0.275079 -0.033187 0.360392 0.379182 -0.027642 8 O 0.275079 8.251335 0.226428 -0.036452 -0.043613 0.007924 9 H -0.033187 0.226428 0.360884 -0.002820 0.006766 -0.007859 10 H 0.360392 -0.036452 -0.002820 0.641674 -0.049341 0.007104 11 H 0.379182 -0.043613 0.006766 -0.049341 0.603468 -0.009261 12 C -0.027642 0.007924 -0.007859 0.007104 -0.009261 5.416711 13 C 0.002364 0.000478 0.000034 -0.000026 -0.000199 0.280174 14 C -0.000081 0.000007 -0.000004 0.000002 0.000004 -0.042079 15 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.002714 16 O -0.000025 -0.000004 0.000243 0.000001 -0.000002 -0.085335 17 C -0.002449 0.000292 -0.000042 -0.000065 0.000145 0.294679 18 O -0.001304 -0.008051 0.031622 -0.000030 -0.000038 -0.080032 19 H -0.000055 0.000006 -0.000003 0.000001 0.000015 -0.032165 20 H -0.009279 0.011116 -0.000196 0.000851 0.001766 0.357432 21 H -0.003591 0.000064 0.000010 0.005052 0.000037 0.004698 22 H -0.000065 0.000000 -0.000000 0.000005 -0.000015 0.000080 23 H -0.000025 0.000001 -0.000000 0.000000 0.000004 -0.005216 24 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000111 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000037 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000112 13 14 15 16 17 18 1 C -0.039770 -0.003286 -0.004010 0.000104 -0.000093 0.000000 2 C 0.347816 -0.019603 -0.000831 -0.001352 -0.000264 0.000034 3 C -0.043300 0.003876 0.000023 -0.000166 0.000288 0.000006 4 C -0.007858 0.000372 -0.000004 -0.000011 0.001668 0.000266 5 C -0.041993 0.002266 -0.000038 0.000851 -0.013828 0.002251 6 H -0.001568 0.000600 0.000001 0.000154 -0.000739 0.004555 7 C 0.002364 -0.000081 0.000000 -0.000025 -0.002449 -0.001304 8 O 0.000478 0.000007 0.000000 -0.000004 0.000292 -0.008051 9 H 0.000034 -0.000004 0.000000 0.000243 -0.000042 0.031622 10 H -0.000026 0.000002 -0.000000 0.000001 -0.000065 -0.000030 11 H -0.000199 0.000004 -0.000000 -0.000002 0.000145 -0.000038 12 C 0.280174 -0.042079 0.002714 -0.085335 0.294679 -0.080032 13 C 5.368788 0.280688 -0.070693 -0.092138 -0.038768 0.002578 14 C 0.280688 4.398759 0.596225 0.216296 -0.027440 0.000150 15 O -0.070693 0.596225 7.953276 -0.064785 0.000155 -0.000027 16 O -0.092138 0.216296 -0.064785 8.292998 0.232070 -0.062562 17 C -0.038768 -0.027440 0.000155 0.232070 4.377429 0.563984 18 O 0.002578 0.000150 -0.000027 -0.062562 0.563984 8.000023 19 H 0.358406 -0.029615 -0.000063 0.002080 0.004225 -0.000058 20 H -0.028072 0.003366 -0.000004 0.001359 -0.029235 -0.001198 21 H 0.000106 0.000007 0.000000 0.000001 -0.000093 -0.000001 22 H 0.004006 -0.000084 0.000000 0.000000 0.000012 0.000000 23 H -0.049239 -0.003143 -0.000102 0.001086 0.002619 -0.000075 24 H -0.006436 0.003454 0.010416 0.000082 0.000002 0.000000 25 H -0.006457 -0.000271 0.000103 -0.000003 0.000003 -0.000000 26 H 0.004625 0.000072 0.000092 0.000002 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.006425 -0.000114 -0.000132 -0.004267 -0.043478 0.366402 2 C -0.032409 0.003020 0.005659 -0.056619 0.374403 -0.024948 3 C -0.003929 0.000540 -0.037404 0.367295 -0.043472 0.003748 4 C 0.001343 0.000448 0.365071 -0.035875 -0.006631 -0.000135 5 C 0.001861 -0.036898 -0.059908 0.005412 0.002951 -0.000007 6 H -0.000098 0.004861 0.001512 -0.000150 0.001164 0.000001 7 C -0.000055 -0.009279 -0.003591 -0.000065 -0.000025 -0.000000 8 O 0.000006 0.011116 0.000064 0.000000 0.000001 0.000000 9 H -0.000003 -0.000196 0.000010 -0.000000 -0.000000 -0.000000 10 H 0.000001 0.000851 0.005052 0.000005 0.000000 0.000000 11 H 0.000015 0.001766 0.000037 -0.000015 0.000004 0.000000 12 C -0.032165 0.357432 0.004698 0.000080 -0.005216 0.000111 13 C 0.358406 -0.028072 0.000106 0.004006 -0.049239 -0.006436 14 C -0.029615 0.003366 0.000007 -0.000084 -0.003143 0.003454 15 O -0.000063 -0.000004 0.000000 0.000000 -0.000102 0.010416 16 O 0.002080 0.001359 0.000001 0.000000 0.001086 0.000082 17 C 0.004225 -0.029235 -0.000093 0.000012 0.002619 0.000002 18 O -0.000058 -0.001198 -0.000001 0.000000 -0.000075 0.000000 19 H 0.547493 -0.006448 -0.000021 0.000202 0.006120 0.000146 20 H -0.006448 0.511795 -0.000013 0.000014 -0.000014 -0.000001 21 H -0.000021 -0.000013 0.589099 -0.008013 -0.000166 0.000002 22 H 0.000202 0.000014 -0.008013 0.583079 0.002756 0.000077 23 H 0.006120 -0.000014 -0.000166 0.002756 0.605472 -0.002060 24 H 0.000146 -0.000001 0.000002 0.000077 -0.002060 0.516568 25 H 0.006137 -0.000001 -0.000010 0.000851 0.005421 -0.026759 26 H 0.000134 0.000002 -0.000005 0.003469 -0.003221 -0.025185 25 26 1 C 0.374785 0.367481 2 C -0.037468 -0.030423 3 C -0.003019 -0.003734 4 C 0.000216 0.000060 5 C 0.000015 0.000005 6 H 0.000002 -0.000002 7 C 0.000000 0.000000 8 O 0.000000 -0.000000 9 H -0.000000 -0.000000 10 H 0.000000 0.000000 11 H 0.000000 -0.000000 12 C 0.000037 -0.000112 13 C -0.006457 0.004625 14 C -0.000271 0.000072 15 O 0.000103 0.000092 16 O -0.000003 0.000002 17 C 0.000003 0.000000 18 O -0.000000 -0.000000 19 H 0.006137 0.000134 20 H -0.000001 0.000002 21 H -0.000010 -0.000005 22 H 0.000851 0.003469 23 H 0.005421 -0.003221 24 H -0.026759 -0.025185 25 H 0.566678 -0.030367 26 H -0.030367 0.564655 Mulliken charges: 1 1 C -0.469394 2 C -0.119209 3 C -0.115772 4 C -0.115486 5 C -0.182206 6 H 0.167521 7 C -0.021040 8 O -0.637086 9 H 0.412780 10 H 0.129306 11 H 0.144754 12 C -0.225862 13 C -0.223546 14 C 0.619462 15 O -0.422448 16 O -0.440946 17 C 0.635447 18 O -0.452093 19 H 0.183120 20 H 0.214905 21 H 0.138038 22 H 0.137830 23 H 0.154845 24 H 0.184520 25 H 0.150107 26 H 0.152453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017685 2 C 0.035636 3 C 0.022058 4 C 0.022552 5 C -0.014685 7 C 0.253020 8 O -0.224305 12 C -0.010957 13 C -0.040426 14 C 0.619462 15 O -0.422448 16 O -0.440946 17 C 0.635447 18 O -0.452093 APT charges: 1 1 C 0.060839 2 C 0.162887 3 C -0.035925 4 C -0.005598 5 C 0.061352 6 H -0.041459 7 C 0.548372 8 O -0.651917 9 H 0.331781 10 H -0.095478 11 H -0.043393 12 C -0.094474 13 C -0.074680 14 C 1.129552 15 O -0.705268 16 O -0.895252 17 C 1.112312 18 O -0.729902 19 H -0.000061 20 H 0.031826 21 H 0.003358 22 H -0.000321 23 H -0.058191 24 H 0.024188 25 H -0.015247 26 H -0.019303 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050478 2 C 0.104696 3 C -0.036246 4 C -0.002240 5 C 0.019893 7 C 0.409501 8 O -0.320136 12 C -0.062647 13 C -0.074741 14 C 1.129552 15 O -0.705268 16 O -0.895252 17 C 1.112312 18 O -0.729902 Electronic spatial extent (au): = 2635.2757 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6836 Y= 4.3303 Z= 0.0175 Tot= 4.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.4686 YY= -86.1522 ZZ= -80.1749 XY= -1.9827 XZ= -1.5875 YZ= -2.0587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8700 YY= 0.4463 ZZ= 6.4236 XY= -1.9827 XZ= -1.5875 YZ= -2.0587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8458 YYY= 8.9702 ZZZ= 3.3205 XYY= 10.8173 XXY= 23.3157 XXZ= -20.2099 XZZ= -2.3477 YZZ= -7.3071 YYZ= 5.8766 XYZ= -2.5228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2080.3064 YYYY= -1227.0349 ZZZZ= -201.8688 XXXY= -27.7490 XXXZ= -44.2748 YYYX= -6.3023 YYYZ= -16.2045 ZZZX= -3.0592 ZZZY= 7.8843 XXYY= -531.4784 XXZZ= -356.9565 YYZZ= -246.3392 XXYZ= 10.5633 YYXZ= 14.2048 ZZXY= 7.2570 N-N= 9.401146255690D+02 E-N=-3.487235670579D+03 KE= 6.829678826037D+02 Exact polarizability: 135.716 -1.025 107.243 -4.171 0.995 74.780 Approx polarizability: 199.968 -2.174 150.966 -10.703 4.894 122.257 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0021 -0.0003 0.0009 0.0010 3.5652 6.0394 Low frequencies --- 49.8343 65.6892 127.4394 Diagonal vibrational polarizability: 83.7623315 16.9367720 13.6919058 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 -- 49.8335 65.6886 127.4393 Red. masses -- 5.1671 4.3492 3.6225 Frc consts -- 0.0076 0.0111 0.0347 IR Inten -- 0.4627 2.5730 3.1638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.30 0.04 0.05 0.19 -0.01 -0.03 -0.02 2 6 0.06 -0.04 -0.09 -0.03 -0.02 0.01 0.01 0.03 0.02 3 6 0.02 -0.00 0.02 0.01 -0.05 -0.18 -0.01 0.04 0.10 4 6 0.01 0.03 0.11 0.01 -0.04 -0.19 -0.00 0.04 0.02 5 6 0.02 0.03 0.08 0.05 -0.02 -0.01 -0.03 0.02 -0.11 6 1 0.04 0.07 0.07 0.20 -0.07 0.03 -0.14 0.04 -0.13 7 6 0.01 -0.02 0.10 -0.04 0.03 0.17 0.03 -0.05 -0.19 8 8 0.00 -0.05 -0.02 -0.05 0.04 0.23 -0.20 -0.08 0.21 9 1 0.02 0.03 -0.09 0.11 0.07 0.16 -0.10 -0.20 0.27 10 1 0.02 0.04 0.18 0.03 0.05 0.25 0.14 -0.37 -0.41 11 1 -0.00 -0.12 0.16 -0.17 0.02 0.16 0.16 0.27 -0.35 12 6 0.00 -0.00 0.00 0.01 -0.02 -0.06 0.01 0.03 -0.05 13 6 0.01 0.02 0.02 0.03 -0.01 -0.01 0.02 0.01 -0.01 14 6 0.01 0.01 0.12 0.01 -0.01 0.02 0.03 0.00 -0.00 15 8 0.04 -0.03 0.29 0.03 -0.02 0.11 0.06 -0.04 0.09 16 8 -0.04 0.03 -0.01 -0.02 0.01 -0.08 0.02 0.04 -0.09 17 6 -0.05 0.05 -0.09 -0.02 0.01 -0.11 0.02 0.02 -0.03 18 8 -0.09 0.09 -0.21 -0.04 0.03 -0.16 0.05 0.00 0.03 19 1 0.01 0.11 -0.01 0.07 0.00 -0.00 0.04 -0.00 -0.00 20 1 -0.00 -0.09 -0.01 0.02 -0.09 -0.08 0.06 0.06 -0.06 21 1 0.00 0.04 0.20 0.00 -0.04 -0.33 0.00 0.03 0.07 22 1 -0.01 -0.01 0.04 0.03 -0.05 -0.32 -0.01 0.04 0.22 23 1 0.23 -0.07 -0.08 -0.18 -0.07 0.03 0.06 0.07 0.00 24 1 0.03 -0.12 -0.37 0.01 0.07 0.33 0.01 -0.04 -0.09 25 1 -0.17 -0.07 -0.32 0.20 0.12 0.16 -0.06 -0.08 0.00 26 1 0.07 -0.13 -0.38 -0.04 0.02 0.20 -0.00 -0.00 0.01 4 5 6 A A A Frequencies -- 150.6831 173.4114 195.5051 Red. masses -- 14.1267 5.3713 3.9479 Frc consts -- 0.1890 0.0952 0.0889 IR Inten -- 3.1140 11.5212 6.2349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.01 -0.14 -0.05 -0.01 -0.13 -0.01 2 6 -0.01 0.01 -0.02 0.06 -0.04 0.06 0.02 -0.11 0.07 3 6 -0.00 0.02 -0.01 0.01 -0.02 0.13 -0.01 -0.09 -0.10 4 6 -0.00 0.05 -0.00 0.01 -0.04 0.01 -0.01 -0.05 -0.07 5 6 -0.00 0.04 -0.03 0.02 -0.04 -0.07 -0.00 -0.04 0.07 6 1 -0.03 0.05 -0.03 0.01 -0.04 -0.07 -0.08 -0.14 0.09 7 6 0.01 -0.07 -0.03 0.02 0.13 -0.09 0.07 -0.04 -0.08 8 8 -0.21 -0.16 0.09 0.12 0.23 0.17 0.01 -0.06 0.00 9 1 -0.01 -0.06 -0.04 0.34 0.14 0.19 -0.06 -0.10 0.05 10 1 0.13 -0.22 -0.06 -0.02 0.05 -0.20 0.04 -0.17 -0.22 11 1 0.07 -0.00 -0.06 -0.01 0.30 -0.18 0.21 0.07 -0.13 12 6 0.02 0.06 -0.03 0.06 -0.07 -0.04 0.02 0.01 0.18 13 6 0.01 0.01 -0.04 0.07 -0.03 0.06 0.02 -0.00 0.19 14 6 0.06 -0.05 0.06 -0.03 0.04 0.02 -0.00 0.05 0.04 15 8 -0.03 0.06 -0.28 -0.10 0.18 -0.08 -0.04 0.08 -0.12 16 8 0.21 -0.24 0.61 -0.09 -0.04 0.05 -0.02 0.12 -0.10 17 6 0.05 0.04 0.04 -0.05 -0.08 -0.05 -0.01 0.08 0.06 18 8 -0.08 0.25 -0.38 -0.12 -0.14 -0.11 -0.01 0.17 -0.03 19 1 0.02 0.02 -0.04 0.13 -0.02 0.07 -0.03 0.01 0.17 20 1 -0.01 0.08 -0.01 0.13 -0.10 -0.08 0.07 0.00 0.16 21 1 -0.01 0.05 0.00 0.03 -0.05 0.04 -0.03 -0.04 -0.20 22 1 -0.02 0.02 -0.01 0.01 -0.02 0.26 -0.04 -0.10 -0.25 23 1 -0.03 0.03 -0.02 0.16 -0.03 0.06 0.04 -0.24 0.12 24 1 -0.00 0.03 -0.01 0.04 -0.17 -0.22 0.08 -0.19 0.23 25 1 0.03 -0.02 0.04 -0.13 -0.25 -0.01 -0.04 0.14 -0.13 26 1 0.00 0.06 0.06 0.06 -0.08 -0.02 -0.08 -0.36 -0.21 7 8 9 A A A Frequencies -- 218.3867 244.9631 278.8896 Red. masses -- 4.0801 1.1317 2.9804 Frc consts -- 0.1147 0.0400 0.1366 IR Inten -- 1.2983 1.0439 0.5174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 -0.05 0.01 0.02 0.00 0.01 -0.07 0.10 2 6 -0.02 0.03 -0.00 0.01 -0.00 -0.02 -0.04 -0.03 -0.17 3 6 0.05 -0.02 0.02 -0.01 0.01 0.01 -0.05 -0.03 -0.15 4 6 0.04 -0.07 0.03 -0.01 0.02 0.06 -0.05 0.02 0.19 5 6 -0.03 -0.09 0.02 -0.00 0.02 -0.00 0.01 0.03 0.11 6 1 -0.12 -0.14 0.03 -0.01 0.06 -0.01 -0.09 0.12 0.07 7 6 0.04 0.01 -0.13 -0.00 0.01 -0.00 0.12 -0.01 -0.06 8 8 0.16 0.11 0.07 -0.01 0.01 0.00 0.08 -0.01 0.04 9 1 0.19 -0.01 0.16 0.01 0.01 -0.01 0.07 -0.06 0.08 10 1 -0.07 -0.09 -0.33 0.00 0.00 -0.01 0.07 -0.15 -0.24 11 1 0.14 0.21 -0.22 0.00 0.02 -0.01 0.30 0.13 -0.12 12 6 -0.07 -0.03 0.08 0.01 -0.01 -0.03 -0.00 -0.00 0.01 13 6 -0.11 -0.04 0.00 0.01 -0.00 -0.02 -0.01 0.03 -0.13 14 6 -0.06 -0.09 -0.01 0.01 -0.00 -0.01 -0.01 0.03 -0.03 15 8 -0.02 -0.19 0.02 0.00 0.01 -0.00 -0.01 0.05 0.04 16 8 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 -0.02 -0.00 0.01 17 6 -0.04 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.00 0.00 18 8 -0.02 0.13 -0.06 -0.00 -0.05 -0.00 -0.02 -0.01 -0.01 19 1 -0.16 -0.07 -0.01 0.02 0.00 -0.01 -0.06 0.11 -0.16 20 1 -0.10 -0.01 0.10 0.01 -0.01 -0.03 -0.11 -0.02 0.05 21 1 0.08 -0.09 0.06 -0.02 0.02 0.13 -0.10 0.05 0.36 22 1 0.09 -0.00 0.04 -0.02 0.00 0.04 -0.06 -0.03 -0.24 23 1 -0.03 0.03 -0.01 0.00 -0.01 -0.01 -0.16 -0.03 -0.17 24 1 -0.11 0.33 0.03 0.12 -0.06 0.55 0.01 -0.06 0.07 25 1 0.07 0.36 -0.10 0.11 0.54 -0.22 0.20 -0.25 0.19 26 1 0.13 0.22 -0.14 -0.17 -0.40 -0.32 -0.12 0.06 0.31 10 11 12 A A A Frequencies -- 318.4208 345.1711 366.9489 Red. masses -- 3.3093 4.1540 5.0758 Frc consts -- 0.1977 0.2916 0.4027 IR Inten -- 2.6286 0.1710 12.1896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.16 0.04 0.23 -0.16 0.07 0.08 0.01 0.02 2 6 -0.06 0.12 -0.00 0.20 0.04 -0.08 0.02 -0.06 -0.11 3 6 0.04 0.07 0.09 0.13 0.11 -0.03 0.00 -0.09 0.07 4 6 0.06 -0.03 -0.10 0.11 0.07 -0.02 -0.02 -0.15 0.06 5 6 0.05 -0.05 -0.07 -0.06 -0.00 0.01 -0.09 -0.16 -0.11 6 1 0.10 -0.09 -0.05 -0.09 -0.06 0.03 -0.12 -0.17 -0.11 7 6 0.05 -0.09 0.03 -0.10 0.06 -0.02 -0.19 -0.06 -0.02 8 8 0.16 -0.04 0.05 -0.11 0.07 -0.04 -0.02 0.04 -0.01 9 1 0.16 -0.08 0.08 -0.18 0.06 -0.01 -0.00 -0.01 0.03 10 1 0.05 -0.03 0.09 -0.13 0.08 -0.04 -0.22 0.09 0.11 11 1 -0.04 -0.12 0.04 -0.11 0.07 -0.03 -0.41 -0.12 -0.00 12 6 -0.06 0.05 -0.06 -0.04 -0.01 0.08 -0.03 -0.06 -0.00 13 6 -0.06 0.06 -0.10 -0.02 -0.01 -0.03 0.02 -0.02 -0.08 14 6 -0.04 0.02 -0.04 -0.07 -0.03 -0.03 0.03 0.04 -0.02 15 8 -0.01 -0.03 0.03 -0.04 -0.14 -0.01 -0.02 0.25 0.10 16 8 -0.01 0.00 0.04 -0.05 -0.01 0.00 0.03 -0.06 -0.04 17 6 -0.03 0.05 0.01 -0.06 0.00 0.06 0.03 -0.01 0.03 18 8 0.00 0.10 0.04 -0.08 0.04 0.01 0.15 0.21 0.03 19 1 -0.06 0.03 -0.09 -0.11 0.03 -0.07 -0.03 0.02 -0.11 20 1 -0.11 0.08 -0.03 -0.04 0.02 0.09 -0.04 0.02 0.01 21 1 0.09 -0.05 -0.15 0.20 0.00 0.01 0.03 -0.18 0.32 22 1 0.13 0.12 0.17 0.08 0.09 -0.01 0.02 -0.07 0.33 23 1 -0.03 0.23 -0.05 0.23 0.08 -0.09 -0.00 -0.02 -0.12 24 1 0.14 -0.36 0.18 0.38 -0.26 0.14 0.01 0.06 0.13 25 1 -0.20 -0.08 0.00 0.34 -0.24 0.11 0.26 0.04 0.02 26 1 -0.41 -0.37 -0.01 -0.02 -0.18 0.20 0.05 0.03 0.07 13 14 15 A A A Frequencies -- 421.7525 454.4862 476.1912 Red. masses -- 4.3691 2.6542 2.0737 Frc consts -- 0.4579 0.3230 0.2771 IR Inten -- 0.9045 52.3965 87.9036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.01 0.03 0.01 0.01 0.04 -0.01 -0.01 2 6 -0.03 0.18 0.03 -0.01 -0.03 -0.06 0.05 0.01 0.07 3 6 0.01 0.16 -0.05 -0.03 -0.03 -0.02 -0.02 0.09 -0.06 4 6 -0.01 -0.06 -0.01 -0.03 -0.03 0.05 -0.03 0.12 0.00 5 6 -0.11 -0.12 0.14 -0.04 -0.05 -0.11 -0.08 0.04 0.01 6 1 -0.18 -0.20 0.15 -0.12 -0.03 -0.12 -0.15 0.11 -0.02 7 6 -0.09 -0.01 -0.03 -0.09 -0.09 -0.02 -0.03 -0.07 -0.02 8 8 -0.05 0.03 -0.01 0.04 -0.02 0.04 0.05 -0.04 0.04 9 1 0.18 0.09 -0.11 0.66 0.14 -0.22 0.76 0.18 -0.30 10 1 -0.19 -0.03 -0.15 -0.05 0.03 0.14 -0.03 -0.07 -0.02 11 1 0.01 0.05 -0.05 -0.29 -0.19 0.02 0.00 -0.10 -0.01 12 6 0.03 -0.10 0.19 0.02 0.05 0.02 -0.04 -0.02 -0.04 13 6 0.02 0.05 -0.04 0.01 0.07 0.04 -0.00 -0.04 0.04 14 6 0.09 0.06 -0.08 0.04 0.06 0.06 -0.02 -0.05 -0.01 15 8 0.12 0.06 0.04 0.07 -0.09 -0.07 -0.05 0.03 0.03 16 8 0.06 -0.01 -0.03 0.01 0.16 0.02 -0.02 -0.08 -0.01 17 6 0.10 -0.11 0.07 0.03 0.05 0.05 0.01 -0.01 -0.05 18 8 -0.00 -0.10 -0.13 -0.08 -0.07 -0.02 0.07 0.03 0.04 19 1 -0.08 -0.04 -0.04 0.03 0.18 0.01 0.01 -0.11 0.07 20 1 -0.09 -0.06 0.25 0.05 0.16 0.02 0.02 -0.07 -0.07 21 1 0.14 -0.17 -0.19 -0.03 -0.02 0.27 0.01 0.10 -0.14 22 1 0.13 0.21 -0.26 -0.03 -0.02 0.15 -0.09 0.05 -0.26 23 1 -0.05 0.24 0.00 -0.01 -0.09 -0.04 0.07 -0.02 0.08 24 1 0.05 -0.12 -0.06 -0.01 0.03 0.02 0.06 -0.02 -0.05 25 1 -0.28 -0.01 -0.01 0.12 -0.03 0.03 -0.03 -0.00 -0.01 26 1 -0.20 -0.09 -0.05 0.01 0.06 0.07 0.08 -0.02 -0.04 16 17 18 A A A Frequencies -- 490.2629 528.7229 597.3001 Red. masses -- 2.0095 3.6020 3.4676 Frc consts -- 0.2846 0.5933 0.7289 IR Inten -- 177.9243 8.8781 1.9274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.12 -0.01 0.01 -0.10 0.01 0.02 2 6 -0.02 -0.03 -0.04 -0.04 0.06 0.05 -0.02 -0.01 0.07 3 6 0.01 -0.07 0.09 0.15 -0.04 -0.13 0.08 -0.02 -0.13 4 6 0.02 -0.04 -0.07 0.14 -0.12 0.17 0.10 0.10 0.10 5 6 0.08 0.02 0.03 0.06 -0.06 0.00 0.06 0.07 -0.17 6 1 0.14 -0.07 0.06 0.07 0.04 -0.03 -0.07 0.11 -0.20 7 6 0.09 0.08 0.01 -0.01 0.06 -0.03 -0.02 -0.01 -0.02 8 8 -0.11 -0.01 -0.02 -0.14 0.06 -0.04 0.01 0.01 0.01 9 1 0.60 0.36 -0.47 0.25 0.25 -0.28 -0.11 -0.08 0.11 10 1 0.12 0.02 -0.02 -0.03 0.06 -0.05 0.11 0.11 0.23 11 1 0.18 0.06 0.02 -0.01 0.08 -0.04 -0.31 -0.13 0.02 12 6 0.02 0.03 0.06 0.00 -0.04 -0.11 0.06 0.08 0.07 13 6 -0.03 -0.03 -0.07 0.01 0.05 0.06 0.00 -0.09 0.01 14 6 -0.02 -0.03 -0.06 -0.03 0.01 0.08 0.01 -0.09 -0.10 15 8 -0.03 0.02 0.04 -0.03 -0.05 -0.04 -0.02 0.04 0.05 16 8 -0.02 0.00 -0.02 -0.02 0.01 0.03 -0.01 -0.07 -0.08 17 6 0.03 0.01 0.07 -0.03 0.02 -0.10 0.04 -0.05 0.20 18 8 -0.02 0.01 -0.00 0.08 0.05 0.06 -0.09 0.02 -0.05 19 1 -0.11 -0.05 -0.09 0.15 0.08 0.09 -0.07 -0.26 0.03 20 1 -0.05 0.09 0.10 0.06 -0.18 -0.16 0.10 0.41 0.10 21 1 -0.04 0.00 -0.06 0.18 -0.14 0.29 0.05 0.14 0.33 22 1 0.02 -0.06 0.22 0.29 0.02 -0.26 0.05 -0.03 -0.12 23 1 -0.02 0.04 -0.07 -0.13 -0.05 0.09 -0.13 -0.07 0.09 24 1 -0.04 0.03 0.05 0.01 -0.11 -0.08 -0.05 -0.03 -0.07 25 1 0.06 0.02 -0.00 -0.29 -0.05 0.02 -0.25 0.00 0.01 26 1 -0.02 0.01 0.01 -0.17 -0.06 -0.02 -0.05 -0.03 -0.05 19 20 21 A A A Frequencies -- 618.7265 640.5484 675.4348 Red. masses -- 6.1439 7.0231 4.2017 Frc consts -- 1.3858 1.6978 1.1294 IR Inten -- 11.9366 4.1753 10.3610 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.01 -0.03 0.01 -0.09 0.01 0.01 2 6 0.02 -0.09 0.12 0.00 -0.08 0.06 -0.07 -0.02 -0.15 3 6 0.09 -0.15 0.04 0.11 -0.13 0.05 0.11 0.01 -0.01 4 6 0.08 -0.03 0.06 0.11 0.03 0.04 0.14 0.13 -0.11 5 6 -0.05 -0.00 0.08 -0.06 0.03 0.05 -0.04 0.04 0.05 6 1 -0.07 0.04 0.06 -0.13 0.08 0.01 -0.02 -0.11 0.10 7 6 -0.07 -0.03 -0.02 -0.10 -0.05 -0.03 -0.03 -0.02 0.00 8 8 -0.00 0.03 -0.00 0.02 0.03 -0.00 0.01 0.01 -0.00 9 1 0.10 0.03 -0.03 -0.15 -0.13 0.16 0.03 -0.01 0.00 10 1 -0.17 -0.05 -0.15 -0.16 -0.03 -0.08 -0.08 -0.05 -0.09 11 1 0.05 0.05 -0.05 -0.08 -0.00 -0.05 0.08 0.03 -0.01 12 6 -0.17 0.13 -0.07 -0.06 0.08 -0.02 -0.13 0.06 0.06 13 6 -0.08 -0.03 -0.04 -0.19 -0.09 -0.05 -0.11 -0.02 0.11 14 6 0.19 0.03 -0.22 -0.19 0.02 -0.05 0.12 -0.13 0.22 15 8 0.24 0.10 0.02 -0.21 0.02 0.09 0.01 0.09 -0.05 16 8 0.06 -0.04 0.05 0.14 0.23 0.09 0.05 -0.08 -0.09 17 6 -0.15 0.18 -0.10 0.27 0.10 -0.06 0.00 0.01 -0.09 18 8 -0.20 -0.04 0.11 0.15 -0.17 -0.14 0.01 -0.08 -0.01 19 1 -0.21 -0.34 0.01 -0.18 -0.14 -0.03 -0.18 0.17 0.04 20 1 -0.18 -0.07 -0.10 -0.18 0.17 0.06 -0.11 -0.04 0.04 21 1 0.06 -0.02 -0.28 0.10 0.04 -0.34 0.14 0.14 0.31 22 1 0.07 -0.18 -0.34 0.08 -0.17 -0.33 0.06 0.01 0.54 23 1 0.01 -0.07 0.10 0.01 -0.02 0.03 -0.04 -0.10 -0.11 24 1 0.01 -0.01 -0.04 0.00 -0.02 0.01 -0.05 -0.02 0.11 25 1 -0.05 0.02 -0.02 -0.01 -0.01 -0.00 0.12 -0.08 0.06 26 1 0.14 -0.04 -0.08 0.03 -0.05 -0.02 -0.28 0.05 0.17 22 23 24 A A A Frequencies -- 731.3839 777.4668 786.8407 Red. masses -- 1.9139 6.9379 4.8435 Frc consts -- 0.6032 2.4708 1.7668 IR Inten -- 7.5322 17.2867 1.7396 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.18 0.02 0.04 2 6 0.02 0.01 0.05 0.01 0.07 -0.05 -0.01 -0.13 -0.05 3 6 -0.02 0.03 -0.12 -0.04 0.14 -0.04 0.09 -0.09 0.03 4 6 -0.03 -0.01 -0.08 -0.06 -0.10 -0.01 0.13 0.23 -0.09 5 6 0.00 -0.02 -0.01 -0.00 -0.06 0.02 -0.04 0.05 0.09 6 1 0.08 -0.14 0.04 -0.04 -0.13 0.03 -0.13 -0.02 0.10 7 6 0.03 0.02 0.02 -0.04 -0.01 -0.02 -0.12 -0.06 -0.04 8 8 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.01 0.00 9 1 -0.02 0.01 -0.01 -0.02 -0.06 0.05 0.07 -0.07 0.05 10 1 0.03 -0.01 -0.00 -0.03 0.02 0.03 -0.18 -0.06 -0.09 11 1 0.06 0.02 0.02 -0.11 -0.05 -0.01 -0.06 -0.04 -0.05 12 6 -0.02 -0.02 0.03 0.21 0.01 0.10 0.15 -0.14 0.07 13 6 -0.04 -0.00 0.08 0.17 -0.21 -0.11 0.18 -0.05 -0.11 14 6 -0.05 0.06 -0.15 0.03 -0.29 0.05 -0.05 0.13 -0.09 15 8 0.00 -0.01 0.04 -0.15 0.04 0.02 0.04 -0.06 0.00 16 8 0.03 0.00 0.05 0.11 0.06 0.01 -0.10 0.06 0.09 17 6 0.01 0.03 -0.07 -0.01 0.37 -0.14 -0.06 -0.02 -0.05 18 8 0.03 -0.03 -0.00 -0.14 -0.03 0.11 0.02 0.06 0.04 19 1 -0.13 -0.20 0.11 0.14 -0.19 -0.13 0.17 0.02 -0.13 20 1 0.04 -0.12 -0.02 0.33 -0.29 0.00 0.14 -0.34 0.04 21 1 -0.04 0.00 0.64 0.06 -0.18 0.10 0.09 0.26 0.02 22 1 -0.04 0.05 0.57 0.07 0.20 0.07 -0.10 -0.16 0.29 23 1 -0.02 -0.16 0.11 -0.07 0.23 -0.11 -0.12 -0.05 -0.08 24 1 0.05 -0.03 -0.04 -0.01 0.01 -0.02 -0.35 0.14 0.06 25 1 -0.05 -0.02 0.01 -0.10 0.04 -0.01 -0.12 0.10 0.00 26 1 0.04 -0.02 -0.02 -0.04 0.00 -0.03 -0.01 0.06 -0.02 25 26 27 A A A Frequencies -- 826.7470 880.7673 906.2786 Red. masses -- 2.3888 3.7843 2.4486 Frc consts -- 0.9620 1.7296 1.1849 IR Inten -- 13.9083 5.5709 5.0156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.07 0.02 0.03 -0.08 -0.02 -0.02 2 6 -0.02 0.01 -0.11 0.01 0.07 0.07 0.01 -0.06 -0.05 3 6 -0.01 0.00 0.07 -0.00 -0.18 -0.00 0.01 0.06 0.01 4 6 0.00 -0.00 0.06 -0.02 -0.03 -0.03 0.01 -0.05 0.00 5 6 0.05 0.01 -0.09 0.01 0.06 0.06 -0.03 -0.00 0.07 6 1 -0.14 0.00 -0.11 -0.11 -0.06 0.07 0.17 0.06 0.07 7 6 0.04 0.02 -0.04 -0.08 -0.04 -0.04 -0.07 -0.03 0.05 8 8 -0.01 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 9 1 0.00 -0.03 0.02 0.07 -0.08 0.06 0.02 0.02 -0.03 10 1 0.20 0.14 0.24 -0.08 0.00 0.00 -0.24 -0.17 -0.25 11 1 -0.27 -0.13 0.01 -0.12 -0.07 -0.03 0.24 0.13 -0.02 12 6 0.06 -0.01 0.14 0.06 0.17 0.13 0.04 0.11 -0.10 13 6 -0.05 0.04 0.13 0.10 0.23 -0.06 0.10 0.09 0.10 14 6 -0.03 0.05 -0.09 -0.06 -0.00 0.00 -0.07 0.00 -0.10 15 8 0.01 -0.01 0.02 -0.06 -0.04 0.00 -0.06 -0.02 0.03 16 8 0.01 -0.07 0.03 0.01 -0.17 -0.05 0.08 -0.07 -0.04 17 6 -0.04 0.03 -0.13 -0.01 0.04 -0.10 0.02 0.01 0.07 18 8 0.03 -0.02 0.01 0.03 -0.04 -0.00 -0.04 -0.00 -0.01 19 1 -0.29 -0.01 0.09 0.10 0.38 -0.10 0.24 0.07 0.14 20 1 0.24 -0.17 0.03 -0.05 0.15 0.17 0.12 0.19 -0.12 21 1 -0.03 0.02 -0.32 -0.22 0.10 0.07 0.13 -0.13 -0.08 22 1 0.03 0.01 -0.31 0.01 -0.17 0.15 0.09 0.10 0.06 23 1 0.18 -0.04 -0.09 -0.23 0.11 0.05 0.26 -0.21 0.01 24 1 -0.08 0.03 0.15 0.26 -0.11 -0.20 -0.29 0.13 0.19 25 1 0.29 -0.07 0.02 -0.34 0.02 0.01 0.31 -0.01 -0.01 26 1 -0.24 0.10 0.18 0.14 -0.13 -0.16 -0.11 0.13 0.15 28 29 30 A A A Frequencies -- 942.6330 964.8631 985.0340 Red. masses -- 2.1319 5.3249 1.2375 Frc consts -- 1.1161 2.9207 0.7075 IR Inten -- 16.4928 147.0305 0.1864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.05 0.02 0.05 0.00 -0.01 0.00 -0.00 2 6 -0.00 -0.14 0.06 0.02 0.07 -0.02 0.01 0.00 0.00 3 6 -0.01 0.13 -0.00 -0.01 -0.12 0.03 -0.01 -0.00 0.10 4 6 0.03 0.04 0.02 0.00 0.12 -0.02 -0.00 0.01 -0.09 5 6 0.03 -0.08 -0.03 0.02 -0.02 -0.02 0.03 -0.02 -0.00 6 1 -0.07 -0.17 -0.02 -0.02 0.01 -0.04 0.11 -0.11 0.04 7 6 0.07 0.02 -0.02 0.03 0.00 -0.01 -0.02 -0.01 0.00 8 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 9 1 -0.01 0.03 -0.02 0.07 0.05 -0.05 0.01 -0.00 0.00 10 1 0.14 0.11 0.14 0.07 0.05 0.06 -0.06 -0.04 -0.06 11 1 -0.14 -0.07 0.01 -0.05 -0.03 -0.00 0.03 0.03 -0.01 12 6 -0.06 0.00 0.05 -0.03 -0.24 -0.07 0.00 0.01 0.00 13 6 -0.01 0.09 -0.08 -0.01 0.05 0.04 0.00 -0.00 0.00 14 6 -0.03 0.02 0.03 -0.11 0.08 0.01 0.00 -0.00 0.00 15 8 -0.02 -0.00 -0.00 -0.07 0.01 0.03 0.00 -0.00 -0.00 16 8 0.07 -0.03 -0.02 0.38 0.01 -0.09 -0.01 -0.00 0.00 17 6 -0.03 0.01 -0.04 -0.11 -0.03 0.10 0.00 0.00 -0.01 18 8 -0.01 -0.02 0.00 -0.14 0.03 0.04 0.01 -0.00 -0.00 19 1 0.03 0.20 -0.10 0.12 0.22 0.02 0.00 -0.01 0.00 20 1 -0.25 -0.02 0.13 -0.00 -0.43 -0.11 -0.00 0.02 0.00 21 1 0.17 -0.05 0.05 -0.19 0.25 0.01 -0.06 0.06 0.68 22 1 -0.08 0.10 -0.08 -0.18 -0.22 -0.08 -0.02 -0.03 -0.68 23 1 -0.02 -0.09 0.04 -0.08 0.06 -0.02 0.08 0.06 -0.02 24 1 -0.47 0.23 0.03 0.28 -0.14 -0.09 -0.01 0.01 0.02 25 1 -0.00 0.19 -0.07 -0.18 -0.07 0.05 0.04 -0.01 0.00 26 1 0.50 0.02 -0.15 -0.21 -0.07 0.01 -0.04 0.02 0.03 31 32 33 A A A Frequencies -- 1026.3851 1040.9033 1058.9419 Red. masses -- 2.6023 1.8337 2.2769 Frc consts -- 1.6152 1.1705 1.5043 IR Inten -- 2.7375 54.9244 2.8777 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.00 -0.04 0.02 -0.05 -0.08 0.07 0.00 2 6 -0.10 -0.00 -0.00 0.05 0.02 0.07 0.14 -0.02 0.03 3 6 -0.05 0.06 -0.01 -0.03 -0.01 -0.03 -0.03 -0.04 -0.03 4 6 0.00 0.09 0.06 -0.02 0.02 -0.00 -0.01 0.09 0.07 5 6 0.22 -0.07 -0.01 0.11 -0.03 0.09 -0.01 -0.13 -0.13 6 1 0.55 -0.11 0.05 -0.03 -0.10 0.09 0.16 -0.28 -0.05 7 6 -0.13 -0.12 0.01 0.02 -0.08 -0.10 0.00 0.05 0.11 8 8 -0.02 0.06 -0.03 -0.05 0.07 -0.01 0.02 -0.04 -0.01 9 1 0.07 -0.03 0.03 0.09 -0.16 0.15 -0.15 0.22 -0.17 10 1 -0.30 -0.23 -0.27 0.06 0.17 0.18 -0.07 -0.19 -0.19 11 1 0.10 0.10 -0.09 -0.24 -0.28 -0.01 0.18 0.32 -0.02 12 6 0.08 -0.01 0.00 -0.05 -0.01 -0.04 -0.05 0.01 0.06 13 6 -0.10 0.02 0.03 0.02 0.03 -0.03 0.03 0.04 -0.04 14 6 0.01 -0.01 0.00 0.02 -0.05 -0.01 0.01 -0.03 -0.00 15 8 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.01 -0.00 0.00 -0.03 0.01 0.00 -0.02 0.00 0.01 17 6 -0.00 0.00 0.00 0.03 0.02 0.02 0.02 0.04 -0.04 18 8 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.00 19 1 -0.23 -0.02 0.01 0.25 -0.07 0.06 0.06 0.07 -0.05 20 1 0.09 -0.10 -0.01 -0.37 -0.11 0.09 -0.10 0.10 0.09 21 1 -0.10 0.17 -0.22 -0.15 0.11 -0.02 -0.02 0.09 -0.16 22 1 -0.12 0.04 0.07 -0.10 -0.04 0.14 -0.37 -0.21 0.01 23 1 -0.23 0.02 -0.01 0.35 -0.08 0.10 0.27 -0.03 0.03 24 1 0.06 -0.01 -0.07 0.01 -0.01 0.15 0.09 -0.06 0.04 25 1 -0.00 0.02 -0.03 0.25 -0.10 0.02 -0.10 -0.07 0.07 26 1 0.18 -0.05 -0.08 -0.28 0.10 0.18 -0.31 0.03 0.10 34 35 36 A A A Frequencies -- 1089.3855 1103.3470 1115.0726 Red. masses -- 2.5268 3.9699 2.3754 Frc consts -- 1.7668 2.8474 1.7402 IR Inten -- 101.9606 31.3138 40.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.03 -0.01 -0.06 -0.01 -0.09 0.01 0.12 2 6 0.08 0.05 0.10 -0.01 0.03 0.06 0.22 -0.02 -0.08 3 6 0.02 -0.03 -0.07 0.03 -0.04 -0.02 -0.00 -0.00 -0.01 4 6 -0.03 -0.07 0.00 0.00 -0.00 -0.01 -0.04 -0.07 -0.02 5 6 0.05 0.11 -0.02 0.05 0.05 0.01 0.02 0.07 0.01 6 1 0.15 0.16 -0.03 0.05 0.12 -0.01 0.10 0.23 -0.03 7 6 -0.08 0.00 0.00 -0.15 0.23 -0.07 0.01 -0.09 -0.00 8 8 0.02 -0.03 0.00 0.09 -0.20 0.04 -0.03 0.07 -0.01 9 1 0.08 -0.01 -0.03 -0.06 -0.02 -0.08 0.07 -0.11 0.11 10 1 -0.10 -0.10 -0.10 -0.12 0.17 -0.07 0.02 -0.07 0.02 11 1 0.06 0.08 -0.03 -0.20 0.21 -0.08 0.09 -0.14 0.03 12 6 0.05 0.01 0.06 0.00 -0.14 -0.02 -0.03 -0.04 -0.03 13 6 -0.05 -0.06 -0.11 -0.09 0.16 -0.00 -0.06 0.04 0.05 14 6 -0.03 0.10 0.13 0.07 -0.14 -0.06 0.03 -0.05 -0.03 15 8 0.01 -0.00 -0.02 -0.01 0.02 0.01 0.01 0.01 0.00 16 8 0.08 0.00 -0.02 -0.06 0.01 0.01 -0.03 0.01 0.00 17 6 -0.10 -0.07 -0.06 0.10 0.07 0.07 0.04 0.02 0.04 18 8 0.00 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 19 1 -0.30 -0.27 -0.11 0.04 0.29 0.00 -0.34 0.31 -0.10 20 1 0.01 0.17 0.09 0.01 -0.49 -0.08 0.19 -0.17 -0.14 21 1 -0.21 0.04 0.05 -0.14 0.10 0.05 -0.07 -0.05 -0.01 22 1 0.15 0.04 0.11 0.18 0.04 0.03 -0.05 -0.03 0.04 23 1 0.46 0.19 0.04 0.16 0.05 0.05 0.21 0.14 -0.14 24 1 -0.29 0.12 0.18 -0.21 0.09 0.10 -0.18 0.07 -0.11 25 1 0.27 0.03 -0.04 0.21 0.05 -0.05 -0.47 0.17 0.04 26 1 0.02 0.12 0.10 0.18 0.07 0.02 0.17 -0.07 -0.13 37 38 39 A A A Frequencies -- 1135.0027 1143.8729 1175.9650 Red. masses -- 2.5978 2.8806 1.8563 Frc consts -- 1.9717 2.2207 1.5125 IR Inten -- 30.6314 19.6992 3.8304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.05 0.01 0.02 -0.05 0.01 0.07 -0.01 2 6 0.09 -0.11 -0.05 -0.01 -0.06 0.12 -0.00 -0.11 0.02 3 6 -0.03 0.08 0.02 0.00 -0.01 -0.01 0.00 0.08 0.03 4 6 -0.01 -0.01 0.00 0.02 0.02 -0.04 -0.01 -0.07 -0.02 5 6 0.07 -0.04 0.11 -0.12 -0.05 0.03 0.04 0.13 -0.06 6 1 0.16 -0.11 0.14 -0.21 0.16 -0.04 0.07 0.35 -0.12 7 6 -0.06 0.14 -0.12 0.07 -0.05 0.04 -0.05 -0.04 0.02 8 8 0.03 -0.11 0.03 -0.02 0.05 -0.01 0.01 0.01 -0.01 9 1 0.09 -0.15 0.04 -0.04 0.02 0.02 0.02 0.01 -0.01 10 1 -0.14 0.36 0.04 0.06 -0.04 0.04 0.06 -0.21 -0.04 11 1 -0.22 -0.10 -0.02 0.09 -0.08 0.06 0.06 0.10 -0.04 12 6 0.06 0.09 -0.06 0.22 -0.01 -0.05 -0.02 -0.10 0.07 13 6 -0.04 -0.05 -0.00 -0.18 0.13 -0.10 -0.01 0.03 -0.05 14 6 -0.03 0.07 0.04 0.02 -0.03 0.03 -0.00 0.00 -0.01 15 8 0.01 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.00 16 8 0.03 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 0.00 17 6 -0.04 -0.05 -0.01 0.01 0.01 0.02 0.01 0.03 -0.02 18 8 0.00 0.01 0.00 -0.02 0.01 0.01 -0.01 -0.00 0.01 19 1 -0.20 -0.11 -0.03 -0.31 0.03 -0.09 0.19 0.09 -0.01 20 1 -0.02 0.13 -0.02 0.38 -0.08 -0.13 -0.33 -0.03 0.22 21 1 0.20 -0.16 -0.03 0.36 -0.21 0.14 0.14 -0.17 0.01 22 1 -0.27 -0.03 0.00 -0.28 -0.15 0.04 0.17 0.15 -0.05 23 1 -0.05 -0.22 0.00 0.09 -0.14 0.15 -0.11 -0.45 0.15 24 1 0.25 -0.11 -0.12 0.13 -0.06 0.09 0.25 -0.11 -0.03 25 1 -0.36 -0.06 0.09 0.17 -0.13 0.02 -0.09 -0.13 0.07 26 1 -0.23 -0.10 -0.03 -0.20 0.04 0.10 -0.25 -0.04 0.03 40 41 42 A A A Frequencies -- 1224.1754 1241.7773 1251.8256 Red. masses -- 1.2043 2.0507 1.6955 Frc consts -- 1.0634 1.8631 1.5655 IR Inten -- 16.4852 106.1528 64.8813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.02 -0.00 -0.00 0.01 0.03 2 6 -0.02 0.01 0.02 -0.00 0.04 -0.00 0.02 -0.02 -0.03 3 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 0.04 0.01 0.01 4 6 0.01 0.01 0.02 0.01 -0.01 -0.02 -0.03 0.03 0.01 5 6 -0.05 0.02 -0.05 0.04 0.01 0.02 -0.05 -0.06 -0.01 6 1 0.42 0.01 0.02 -0.10 0.18 -0.05 -0.06 -0.18 0.03 7 6 0.01 0.04 -0.03 -0.02 -0.01 0.00 0.03 0.01 0.01 8 8 -0.02 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 9 1 0.21 -0.34 0.22 -0.07 0.11 -0.07 0.00 -0.04 0.03 10 1 -0.21 0.30 -0.01 0.08 -0.11 -0.00 -0.11 0.11 -0.03 11 1 0.41 -0.33 0.19 -0.19 0.15 -0.09 0.11 -0.07 0.06 12 6 -0.03 -0.06 0.04 0.04 -0.03 -0.02 0.06 -0.03 -0.03 13 6 0.00 -0.01 -0.01 -0.08 -0.12 0.05 -0.08 -0.03 -0.03 14 6 -0.00 0.01 -0.01 -0.04 0.13 0.02 -0.02 0.09 0.04 15 8 0.01 -0.00 -0.00 0.04 -0.01 -0.01 0.02 -0.01 -0.01 16 8 -0.00 -0.01 0.00 -0.03 -0.10 -0.03 -0.03 -0.07 -0.03 17 6 0.01 0.03 -0.02 0.08 0.13 0.02 0.06 0.10 0.02 18 8 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 19 1 0.12 0.14 -0.02 0.33 0.31 0.04 0.16 -0.05 0.04 20 1 0.08 0.20 0.03 -0.22 0.12 0.12 0.01 0.07 0.01 21 1 0.14 -0.08 -0.00 0.29 -0.19 0.06 -0.50 0.35 -0.05 22 1 -0.11 -0.07 -0.02 -0.39 -0.18 0.04 0.51 0.24 -0.01 23 1 -0.04 0.09 -0.01 0.05 0.37 -0.13 0.11 -0.29 0.08 24 1 -0.01 0.00 0.03 -0.07 0.03 0.01 0.03 -0.01 -0.05 25 1 0.08 -0.02 -0.01 0.03 0.03 -0.02 -0.11 0.01 0.02 26 1 -0.01 0.02 0.02 0.05 0.01 0.00 0.02 -0.04 -0.03 43 44 45 A A A Frequencies -- 1264.7406 1275.6122 1305.2941 Red. masses -- 1.6315 1.4227 1.5089 Frc consts -- 1.5376 1.3639 1.5147 IR Inten -- 25.0670 14.0787 28.7638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.03 0.01 0.03 -0.04 -0.01 0.00 -0.03 2 6 0.01 0.03 -0.04 -0.00 -0.09 0.08 0.02 -0.01 0.03 3 6 0.01 -0.01 0.00 0.01 0.03 -0.02 -0.00 0.02 0.01 4 6 -0.00 0.02 -0.03 -0.02 -0.00 0.00 0.01 -0.00 -0.03 5 6 0.00 -0.07 0.04 -0.00 -0.01 0.01 0.07 -0.08 0.04 6 1 -0.09 0.39 -0.11 -0.02 -0.13 0.05 -0.19 0.59 -0.20 7 6 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 8 8 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 9 1 -0.05 0.08 -0.05 -0.02 0.03 -0.02 -0.08 0.10 -0.06 10 1 -0.11 0.09 -0.03 0.02 -0.01 0.01 -0.26 0.19 -0.10 11 1 -0.02 0.00 -0.00 -0.05 0.01 -0.02 -0.05 -0.00 -0.01 12 6 0.08 -0.07 -0.02 0.01 0.03 -0.00 -0.11 -0.02 0.04 13 6 -0.05 0.03 0.05 -0.02 -0.08 0.02 0.06 -0.00 -0.03 14 6 0.03 -0.08 -0.05 -0.00 -0.02 -0.06 -0.01 0.04 0.02 15 8 -0.01 0.02 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 16 8 0.02 0.04 0.03 0.01 0.02 0.01 -0.01 -0.02 -0.01 17 6 -0.07 -0.04 -0.08 -0.04 -0.05 -0.01 0.04 0.04 0.01 18 8 0.00 0.01 0.02 0.01 0.01 0.00 -0.00 -0.01 -0.01 19 1 0.16 0.04 0.10 0.00 0.75 -0.20 -0.21 0.00 -0.11 20 1 -0.24 0.74 0.26 0.10 0.06 -0.04 0.42 0.12 -0.18 21 1 -0.11 0.09 0.01 -0.17 0.10 0.02 -0.14 0.10 0.02 22 1 0.01 -0.01 0.03 0.26 0.16 0.03 -0.06 -0.00 0.03 23 1 0.06 -0.02 -0.02 -0.05 0.34 -0.09 -0.24 -0.06 0.05 24 1 -0.05 0.02 -0.04 0.09 -0.04 0.08 0.01 -0.01 0.06 25 1 -0.06 0.06 -0.01 0.05 -0.11 0.03 0.09 -0.05 -0.01 26 1 0.09 -0.02 -0.03 -0.17 0.02 0.06 -0.08 0.04 0.05 46 47 48 A A A Frequencies -- 1317.8773 1336.4214 1342.4226 Red. masses -- 1.2128 1.4264 1.4274 Frc consts -- 1.2410 1.5010 1.5156 IR Inten -- 0.9393 17.6492 4.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.01 0.00 0.03 0.03 0.05 0.05 2 6 0.01 0.03 -0.01 -0.02 0.02 -0.02 -0.13 -0.08 -0.00 3 6 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.03 4 6 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.03 -0.00 5 6 -0.00 0.02 0.05 0.05 -0.01 -0.04 0.00 -0.02 0.01 6 1 0.22 -0.16 0.13 -0.34 0.14 -0.14 0.11 0.14 -0.02 7 6 -0.01 -0.01 -0.03 0.00 -0.01 0.03 0.01 -0.00 -0.01 8 8 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 9 1 -0.01 0.03 -0.02 -0.00 0.01 -0.00 -0.03 0.04 -0.02 10 1 0.28 -0.18 0.11 -0.33 0.19 -0.13 0.02 0.00 0.01 11 1 -0.22 0.08 -0.08 0.22 -0.08 0.08 -0.07 0.01 -0.02 12 6 -0.06 -0.02 0.04 0.01 0.10 0.06 -0.04 -0.02 0.02 13 6 -0.06 -0.01 -0.05 -0.08 -0.04 -0.03 0.04 0.04 -0.01 14 6 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 0.01 0.01 15 8 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 16 8 0.01 0.01 0.00 0.01 0.02 0.01 -0.00 -0.01 -0.00 17 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.00 0.01 0.02 0.00 18 8 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 19 1 0.42 0.05 0.05 0.56 0.07 0.10 -0.02 -0.16 0.03 20 1 0.58 0.28 -0.19 0.10 -0.40 -0.06 0.15 0.07 -0.05 21 1 -0.02 0.01 -0.03 0.00 -0.01 0.01 0.12 -0.05 0.04 22 1 -0.08 -0.03 -0.01 -0.12 -0.05 0.00 0.16 0.08 0.03 23 1 0.01 -0.23 0.09 0.22 -0.07 0.01 0.76 0.32 -0.16 24 1 -0.02 0.01 -0.01 -0.00 0.01 -0.05 0.17 -0.05 -0.12 25 1 -0.00 0.02 -0.00 -0.07 0.02 0.01 -0.16 -0.04 0.07 26 1 0.04 -0.00 -0.01 0.05 -0.04 -0.04 0.01 -0.13 -0.12 49 50 51 A A A Frequencies -- 1367.6364 1387.4686 1395.6749 Red. masses -- 1.2955 1.3610 1.3476 Frc consts -- 1.4277 1.5437 1.5466 IR Inten -- 4.9542 4.0768 3.7543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.01 0.00 0.00 2 6 0.06 -0.10 0.00 0.01 0.03 -0.01 -0.02 0.01 -0.00 3 6 0.03 0.02 -0.01 0.00 -0.03 0.00 0.02 0.01 0.00 4 6 -0.01 -0.02 -0.00 -0.02 0.04 -0.01 0.01 0.00 -0.01 5 6 -0.01 -0.01 0.00 -0.09 -0.09 0.01 0.03 -0.09 0.01 6 1 0.05 0.08 -0.02 0.64 0.52 -0.07 -0.25 0.21 -0.11 7 6 -0.01 0.01 -0.00 0.03 0.00 -0.03 -0.09 0.09 0.02 8 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 9 1 0.03 -0.04 0.02 -0.04 0.05 -0.03 0.28 -0.39 0.22 10 1 0.09 -0.06 0.04 0.15 -0.06 0.04 0.50 -0.34 0.21 11 1 0.02 -0.00 0.01 -0.22 -0.01 -0.05 0.32 0.03 0.09 12 6 -0.00 0.01 0.02 0.02 0.08 0.04 -0.01 0.03 -0.00 13 6 -0.05 0.08 0.01 -0.01 -0.04 -0.00 0.01 -0.02 0.00 14 6 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 15 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.01 -0.03 0.01 0.00 -0.01 -0.00 18 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.33 -0.44 0.25 0.08 0.08 -0.01 -0.05 0.06 -0.04 20 1 0.04 -0.05 -0.01 -0.16 -0.35 0.05 -0.00 -0.01 -0.01 21 1 -0.14 0.07 0.00 0.01 0.02 0.02 -0.12 0.09 0.01 22 1 0.02 0.02 0.03 0.14 0.04 0.00 -0.08 -0.03 0.01 23 1 -0.38 0.57 -0.26 -0.02 -0.10 0.05 0.09 -0.05 0.02 24 1 -0.01 0.01 0.06 -0.01 -0.00 -0.00 0.00 0.01 -0.01 25 1 0.03 -0.08 0.02 0.01 0.03 -0.01 -0.02 0.00 0.00 26 1 -0.10 -0.01 0.01 0.02 0.02 0.01 -0.00 -0.01 -0.00 52 53 54 A A A Frequencies -- 1426.0765 1444.8190 1459.8793 Red. masses -- 1.5660 1.2390 1.2330 Frc consts -- 1.8764 1.5238 1.5483 IR Inten -- 0.0722 8.3237 73.3505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.12 0.04 0.03 -0.00 0.00 0.00 2 6 0.07 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 3 6 -0.09 -0.09 0.00 0.02 0.03 0.00 0.01 0.01 0.00 4 6 -0.07 0.11 -0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 5 6 0.07 -0.04 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 6 1 -0.16 -0.03 -0.03 0.03 0.01 0.01 0.03 -0.01 0.00 7 6 -0.03 0.01 -0.00 0.01 -0.00 0.00 -0.08 -0.01 -0.09 8 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.06 9 1 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.38 0.50 -0.24 10 1 0.04 -0.01 0.04 -0.01 0.00 -0.01 0.23 -0.05 0.17 11 1 0.14 -0.03 0.03 -0.05 0.02 -0.01 0.46 -0.43 0.16 12 6 -0.02 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.02 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 15 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 8 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 18 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 0.07 -0.03 0.03 -0.02 0.03 -0.01 -0.02 0.01 -0.01 20 1 0.08 0.05 -0.03 -0.03 -0.01 0.01 -0.02 -0.00 0.00 21 1 0.53 -0.30 0.02 -0.16 0.09 -0.01 -0.06 0.03 -0.01 22 1 0.57 0.23 0.02 -0.17 -0.06 -0.00 -0.06 -0.02 -0.00 23 1 -0.14 0.02 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 24 1 0.14 -0.13 -0.01 0.42 -0.34 -0.13 0.01 -0.01 -0.01 25 1 0.19 0.01 0.00 0.53 -0.08 0.09 0.02 -0.01 0.01 26 1 0.17 0.07 -0.06 0.45 0.01 -0.31 0.01 -0.01 -0.02 55 56 57 A A A Frequencies -- 1527.5274 1534.2919 1547.8622 Red. masses -- 1.0493 1.0456 1.0872 Frc consts -- 1.4426 1.4502 1.5347 IR Inten -- 6.6195 5.9060 1.2009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.00 0.02 -0.05 -0.00 -0.00 -0.00 2 6 -0.01 -0.03 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 3 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 6 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.01 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.08 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 10 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.46 0.52 11 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.33 0.56 -0.29 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.02 -0.02 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 20 1 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.00 21 1 -0.03 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 22 1 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 23 1 0.05 0.03 -0.03 0.04 -0.03 -0.00 0.00 -0.00 0.00 24 1 0.33 -0.27 0.05 0.07 -0.05 0.70 0.00 -0.00 0.00 25 1 -0.21 0.49 -0.24 -0.36 -0.42 0.14 -0.00 0.00 -0.00 26 1 0.13 0.50 0.45 0.37 0.17 -0.08 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1726.1652 1850.9781 1928.6207 Red. masses -- 7.4405 12.9277 12.8455 Frc consts -- 13.0623 26.0960 28.1510 IR Inten -- 3.3814 496.1342 122.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.08 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.01 3 6 0.53 0.03 0.02 0.00 0.00 -0.00 -0.02 0.00 -0.00 4 6 -0.53 0.11 -0.02 -0.01 -0.00 0.00 0.02 -0.00 -0.00 5 6 0.08 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 6 1 -0.01 -0.09 0.02 -0.01 -0.05 -0.01 0.01 0.03 0.01 7 6 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 0.01 -0.01 -0.07 -0.00 0.05 0.02 0.00 -0.03 10 1 -0.04 0.01 -0.02 -0.04 0.02 -0.01 0.02 -0.01 0.01 11 1 -0.03 -0.00 -0.01 -0.00 0.02 -0.01 0.00 -0.01 0.01 12 6 -0.02 -0.00 0.00 -0.04 0.03 0.03 0.01 -0.03 -0.01 13 6 0.02 -0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.04 -0.01 14 6 0.01 0.00 -0.01 0.38 0.21 -0.03 0.64 0.27 -0.08 15 8 -0.01 -0.00 0.00 -0.28 -0.11 0.04 -0.41 -0.16 0.06 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 17 6 -0.01 0.01 0.00 0.51 -0.34 -0.33 -0.36 0.19 0.20 18 8 0.01 -0.00 -0.00 -0.35 0.20 0.21 0.21 -0.11 -0.12 19 1 -0.01 0.02 -0.01 0.04 0.03 0.01 0.08 0.07 -0.02 20 1 0.04 0.04 -0.02 0.04 0.00 -0.02 -0.01 0.02 0.01 21 1 0.15 -0.43 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 22 1 -0.18 -0.39 0.01 0.00 -0.00 -0.00 0.02 0.02 0.00 23 1 0.02 -0.06 0.03 -0.00 0.02 -0.00 -0.00 0.01 0.01 24 1 -0.02 -0.00 0.01 -0.04 0.03 -0.02 -0.04 0.04 -0.01 25 1 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 26 1 0.03 -0.00 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.00 61 62 63 A A A Frequencies -- 2986.9521 2989.4897 2999.9217 Red. masses -- 1.0822 1.0751 1.0770 Frc consts -- 5.6886 5.6609 5.7104 IR Inten -- 21.7654 46.5960 31.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 0.00 0.01 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.01 -0.01 0.01 0.04 0.01 -0.02 -0.07 6 1 -0.03 0.05 0.18 0.06 -0.14 -0.45 -0.11 0.24 0.80 7 6 -0.01 -0.01 0.01 0.04 0.04 -0.03 0.02 0.03 -0.01 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 10 1 0.10 0.10 -0.11 -0.48 -0.46 0.49 -0.28 -0.26 0.29 11 1 -0.00 0.01 0.02 0.02 -0.06 -0.13 0.03 -0.10 -0.21 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.02 -0.02 -0.06 0.00 -0.00 -0.02 -0.00 0.00 0.01 20 1 -0.00 0.00 -0.01 0.01 -0.00 0.03 -0.03 0.01 -0.05 21 1 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 23 1 0.01 0.35 0.89 0.00 0.09 0.23 0.00 -0.02 -0.06 24 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.00 -0.03 -0.06 0.00 -0.01 -0.02 -0.00 0.00 0.01 26 1 -0.01 0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 3051.9077 3057.9944 3071.4636 Red. masses -- 1.0386 1.0830 1.0952 Frc consts -- 5.6995 5.9671 6.0874 IR Inten -- 22.5579 2.6422 38.1536 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 6 1 -0.00 -0.00 -0.00 -0.01 0.02 0.06 -0.01 0.04 0.12 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 -0.08 8 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.13 0.12 11 1 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.07 0.43 0.86 12 6 -0.00 0.00 -0.00 -0.03 0.01 -0.07 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.01 -0.01 -0.02 0.04 -0.04 -0.15 0.00 -0.00 -0.01 20 1 0.00 -0.00 0.01 0.39 -0.15 0.89 0.00 -0.01 0.02 21 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 22 1 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.00 24 1 -0.22 -0.32 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 -0.02 0.28 0.66 0.00 -0.00 -0.01 -0.00 0.00 0.00 26 1 -0.21 0.38 -0.38 0.00 -0.01 0.01 -0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 3093.6676 3114.7890 3151.0404 Red. masses -- 1.0855 1.1016 1.1004 Frc consts -- 6.1212 6.2971 6.4373 IR Inten -- 5.8808 27.9585 7.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.03 0.01 -0.09 -0.03 -0.09 -0.00 2 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.02 -0.02 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.23 0.25 0.92 -0.01 0.01 0.06 0.00 -0.00 -0.01 20 1 0.07 -0.02 0.14 0.00 -0.00 0.01 -0.00 0.00 -0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.00 22 1 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.03 -0.06 0.00 23 1 0.00 0.02 0.06 -0.00 0.03 0.07 -0.00 0.01 0.02 24 1 -0.00 -0.01 0.00 0.05 0.09 -0.02 0.53 0.75 0.01 25 1 -0.00 -0.01 -0.03 -0.02 0.27 0.59 -0.01 0.08 0.21 26 1 -0.03 0.05 -0.04 0.28 -0.50 0.48 -0.12 0.20 -0.21 70 71 72 A A A Frequencies -- 3160.4800 3182.0357 3679.5193 Red. masses -- 1.0846 1.0973 1.0665 Frc consts -- 6.3830 6.5460 8.5071 IR Inten -- 4.2035 26.5800 71.7930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -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 -0.02 0.05 -0.00 0.04 -0.06 0.00 0.00 0.00 0.00 4 6 -0.04 -0.05 0.00 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.05 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.17 0.61 0.77 10 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 11 1 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.02 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 0.44 0.65 -0.00 0.35 0.51 -0.00 0.00 -0.00 -0.00 22 1 0.27 -0.55 0.02 -0.35 0.70 -0.03 -0.00 0.00 0.00 23 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.03 -0.04 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 25 1 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 26 1 0.01 -0.02 0.02 -0.01 0.02 -0.02 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 196.07356 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1829.681370 2793.894989 4273.230938 X 0.999411 -0.034297 0.001487 Y 0.034303 0.999401 -0.004573 Z -0.001330 0.004622 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04734 0.03100 0.02027 Rotational constants (GHZ): 0.98637 0.64596 0.42234 Zero-point vibrational energy 555223.2 (Joules/Mol) 132.70152 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.70 94.51 183.36 216.80 249.50 (Kelvin) 281.29 314.21 352.45 401.26 458.14 496.62 527.96 606.81 653.90 685.13 705.38 760.71 859.38 890.21 921.61 971.80 1052.30 1118.60 1132.09 1189.50 1267.23 1303.93 1356.24 1388.22 1417.24 1476.74 1497.63 1523.58 1567.38 1587.47 1604.34 1633.02 1645.78 1691.95 1761.32 1786.64 1801.10 1819.68 1835.32 1878.03 1896.13 1922.81 1931.45 1967.72 1996.26 2008.06 2051.81 2078.77 2100.44 2197.77 2207.50 2227.03 2483.57 2663.14 2774.86 4297.56 4301.21 4316.22 4391.01 4399.77 4419.15 4451.10 4481.49 4533.64 4547.23 4578.24 5294.01 Zero-point correction= 0.211473 (Hartree/Particle) Thermal correction to Energy= 0.223795 Thermal correction to Enthalpy= 0.224739 Thermal correction to Gibbs Free Energy= 0.172884 Sum of electronic and zero-point Energies= -688.966678 Sum of electronic and thermal Energies= -688.954357 Sum of electronic and thermal Enthalpies= -688.953413 Sum of electronic and thermal Free Energies= -689.005267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.433 47.765 109.137 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 31.458 Vibrational 138.656 41.804 35.954 Vibration 1 0.595 1.978 4.824 Vibration 2 0.597 1.971 4.279 Vibration 3 0.611 1.926 2.984 Vibration 4 0.618 1.902 2.664 Vibration 5 0.627 1.875 2.398 Vibration 6 0.636 1.846 2.175 Vibration 7 0.646 1.813 1.972 Vibration 8 0.660 1.771 1.767 Vibration 9 0.679 1.713 1.540 Vibration 10 0.705 1.638 1.318 Vibration 11 0.724 1.585 1.188 Vibration 12 0.740 1.540 1.093 Vibration 13 0.784 1.423 0.886 Vibration 14 0.813 1.351 0.782 Vibration 15 0.833 1.303 0.720 Vibration 16 0.846 1.272 0.683 Vibration 17 0.884 1.186 0.590 Vibration 18 0.955 1.038 0.454 Vibration 19 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.301181D-79 -79.521173 -183.104268 Total V=0 0.561983D+18 17.749723 40.870247 Vib (Bot) 0.166812D-93 -93.777772 -215.931300 Vib (Bot) 1 0.414834D+01 0.617874 1.422708 Vib (Bot) 2 0.314148D+01 0.497135 1.144695 Vib (Bot) 3 0.160072D+01 0.204316 0.470454 Vib (Bot) 4 0.134540D+01 0.128851 0.296690 Vib (Bot) 5 0.116082D+01 0.064765 0.149126 Vib (Bot) 6 0.102163D+01 0.009294 0.021401 Vib (Bot) 7 0.906359D+00 -0.042700 -0.098319 Vib (Bot) 8 0.798623D+00 -0.097658 -0.224866 Vib (Bot) 9 0.689786D+00 -0.161286 -0.371375 Vib (Bot) 10 0.590914D+00 -0.228476 -0.526085 Vib (Bot) 11 0.536183D+00 -0.270687 -0.623281 Vib (Bot) 12 0.497173D+00 -0.303493 -0.698818 Vib (Bot) 13 0.415774D+00 -0.381143 -0.877614 Vib (Bot) 14 0.375944D+00 -0.424877 -0.978316 Vib (Bot) 15 0.352362D+00 -0.453011 -1.043096 Vib (Bot) 16 0.338120D+00 -0.470929 -1.084355 Vib (Bot) 17 0.302841D+00 -0.518786 -1.194548 Vib (Bot) 18 0.250685D+00 -0.600872 -1.383560 Vib (Bot) 19 0.236675D+00 -0.625848 -1.441068 Vib (V=0) 0.311260D+04 3.493124 8.043215 Vib (V=0) 1 0.467836D+01 0.670094 1.542948 Vib (V=0) 2 0.368102D+01 0.565969 1.303191 Vib (V=0) 3 0.217699D+01 0.337857 0.777945 Vib (V=0) 4 0.193530D+01 0.286749 0.660264 Vib (V=0) 5 0.176392D+01 0.246480 0.567541 Vib (V=0) 6 0.163742D+01 0.214161 0.493124 Vib (V=0) 7 0.153513D+01 0.186144 0.428613 Vib (V=0) 8 0.144223D+01 0.159035 0.366191 Vib (V=0) 9 0.135194D+01 0.130958 0.301542 Vib (V=0) 10 0.127407D+01 0.105192 0.242214 Vib (V=0) 11 0.123314D+01 0.091012 0.209562 Vib (V=0) 12 0.120511D+01 0.081027 0.186571 Vib (V=0) 13 0.115028D+01 0.060805 0.140008 Vib (V=0) 14 0.112557D+01 0.051371 0.118287 Vib (V=0) 15 0.111169D+01 0.045982 0.105877 Vib (V=0) 16 0.110359D+01 0.042809 0.098572 Vib (V=0) 17 0.108456D+01 0.035254 0.081176 Vib (V=0) 18 0.105932D+01 0.025029 0.057631 Vib (V=0) 19 0.105319D+01 0.022505 0.051820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107915D+09 8.033082 18.496856 Rotational 0.167308D+07 6.223517 14.330176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002409 -0.000006237 0.000007051 2 6 -0.000017144 0.000012396 -0.000007687 3 6 0.000004874 0.000002235 0.000013925 4 6 -0.000006486 0.000008098 -0.000017516 5 6 0.000064046 -0.000040943 0.000002799 6 1 -0.000008826 0.000005342 -0.000004076 7 6 -0.000008546 -0.000001102 0.000018277 8 8 0.000011789 0.000010396 0.000003843 9 1 -0.000012536 -0.000006097 -0.000004894 10 1 -0.000007335 0.000003259 0.000000257 11 1 -0.000002968 0.000004251 -0.000007361 12 6 -0.000057595 0.000007814 -0.000019263 13 6 0.000022540 -0.000005041 -0.000023276 14 6 -0.000079390 -0.000000789 0.000094128 15 8 0.000011796 -0.000001051 -0.000023157 16 8 0.000043571 0.000010839 -0.000065192 17 6 0.000059284 0.000019514 -0.000041357 18 8 -0.000017972 -0.000014785 0.000056270 19 1 -0.000006409 -0.000001859 -0.000000866 20 1 0.000003591 -0.000000958 0.000005782 21 1 -0.000001714 -0.000006455 0.000006397 22 1 0.000000272 0.000001050 -0.000001974 23 1 0.000004212 -0.000001567 0.000006279 24 1 -0.000000517 0.000000592 -0.000000106 25 1 0.000000633 0.000000527 0.000000654 26 1 -0.000001579 0.000000571 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094128 RMS 0.000023932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067755 RMS 0.000010338 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 --- 0.00203 0.00217 0.00285 0.00378 0.00636 Eigenvalues --- 0.00928 0.01243 0.01553 0.01702 0.02091 Eigenvalues --- 0.03207 0.03386 0.03636 0.03723 0.03877 Eigenvalues --- 0.04227 0.04396 0.04650 0.04745 0.04816 Eigenvalues --- 0.04919 0.05365 0.05407 0.05601 0.05830 Eigenvalues --- 0.05904 0.06597 0.09295 0.10747 0.11398 Eigenvalues --- 0.12341 0.12746 0.13250 0.13564 0.14254 Eigenvalues --- 0.15209 0.15468 0.16762 0.17123 0.17303 Eigenvalues --- 0.18436 0.19401 0.19995 0.21923 0.22866 Eigenvalues --- 0.24228 0.24376 0.25156 0.25583 0.28472 Eigenvalues --- 0.29470 0.29807 0.29919 0.31261 0.31580 Eigenvalues --- 0.32100 0.32533 0.33092 0.33356 0.33491 Eigenvalues --- 0.33639 0.33981 0.34185 0.35155 0.35539 Eigenvalues --- 0.35637 0.38497 0.40652 0.48833 0.58604 Eigenvalues --- 0.90682 0.94510 Angle between quadratic step and forces= 71.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040721 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89981 -0.00001 0.00000 -0.00005 -0.00005 2.89976 R2 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 R3 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R4 2.07058 -0.00000 0.00000 -0.00000 -0.00000 2.07057 R5 2.85986 0.00001 0.00000 0.00006 0.00006 2.85991 R6 2.94692 -0.00000 0.00000 -0.00006 -0.00006 2.94686 R7 2.08366 0.00000 0.00000 0.00000 0.00000 2.08366 R8 2.52204 -0.00001 0.00000 -0.00002 -0.00002 2.52202 R9 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R10 2.85027 -0.00001 0.00000 -0.00006 -0.00006 2.85021 R11 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R12 2.08184 -0.00000 0.00000 -0.00001 -0.00001 2.08183 R13 2.91563 0.00001 0.00000 0.00007 0.00007 2.91570 R14 2.93583 0.00002 0.00000 0.00024 0.00024 2.93607 R15 2.67204 0.00000 0.00000 -0.00002 -0.00002 2.67202 R16 2.08393 -0.00001 0.00000 -0.00002 -0.00002 2.08391 R17 2.07358 0.00000 0.00000 0.00001 0.00001 2.07359 R18 1.84091 0.00001 0.00000 0.00004 0.00004 1.84095 R19 2.91268 -0.00001 0.00000 0.00001 0.00001 2.91269 R20 2.87086 -0.00004 0.00000 -0.00015 -0.00015 2.87070 R21 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 R22 2.87678 0.00002 0.00000 0.00011 0.00011 2.87689 R23 2.06820 -0.00000 0.00000 -0.00001 -0.00001 2.06819 R24 2.26077 0.00001 0.00000 0.00004 0.00004 2.26081 R25 2.64557 -0.00007 0.00000 -0.00035 -0.00035 2.64522 R26 2.60433 0.00001 0.00000 0.00007 0.00007 2.60440 R27 2.27437 0.00006 0.00000 0.00007 0.00007 2.27444 A1 1.94405 0.00000 0.00000 0.00002 0.00002 1.94407 A2 1.93141 -0.00000 0.00000 -0.00001 -0.00001 1.93139 A3 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A4 1.88715 0.00000 0.00000 -0.00001 -0.00001 1.88715 A5 1.89259 0.00000 0.00000 0.00001 0.00001 1.89260 A6 1.88220 0.00000 0.00000 -0.00000 -0.00000 1.88219 A7 1.95884 -0.00000 0.00000 -0.00002 -0.00002 1.95882 A8 1.94904 0.00000 0.00000 0.00010 0.00010 1.94914 A9 1.88522 0.00000 0.00000 0.00006 0.00006 1.88527 A10 1.89976 0.00001 0.00000 -0.00001 -0.00001 1.89975 A11 1.88773 -0.00001 0.00000 -0.00010 -0.00010 1.88763 A12 1.88064 -0.00000 0.00000 -0.00003 -0.00003 1.88061 A13 2.13881 0.00000 0.00000 -0.00005 -0.00005 2.13876 A14 2.04467 -0.00000 0.00000 0.00001 0.00001 2.04468 A15 2.09961 -0.00000 0.00000 0.00003 0.00003 2.09965 A16 2.13983 -0.00000 0.00000 -0.00010 -0.00010 2.13974 A17 2.09924 0.00001 0.00000 0.00009 0.00009 2.09933 A18 2.04349 -0.00000 0.00000 0.00001 0.00001 2.04350 A19 1.88184 0.00000 0.00000 0.00010 0.00010 1.88194 A20 1.95039 0.00002 0.00000 0.00013 0.00013 1.95051 A21 1.95417 -0.00000 0.00000 -0.00009 -0.00009 1.95408 A22 1.86286 0.00000 0.00000 0.00011 0.00011 1.86297 A23 1.87486 -0.00000 0.00000 -0.00011 -0.00011 1.87475 A24 1.93491 -0.00002 0.00000 -0.00013 -0.00013 1.93478 A25 1.97839 -0.00000 0.00000 0.00010 0.00010 1.97850 A26 1.89464 0.00000 0.00000 0.00001 0.00001 1.89464 A27 1.91263 -0.00000 0.00000 -0.00013 -0.00013 1.91250 A28 1.95169 0.00000 0.00000 -0.00003 -0.00003 1.95166 A29 1.85115 0.00000 0.00000 -0.00001 -0.00001 1.85114 A30 1.87197 0.00000 0.00000 0.00005 0.00005 1.87202 A31 1.89649 0.00000 0.00000 0.00002 0.00002 1.89652 A32 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 A33 1.95134 -0.00001 0.00000 -0.00011 -0.00011 1.95123 A34 1.88095 -0.00000 0.00000 -0.00009 -0.00009 1.88086 A35 1.81004 0.00000 0.00000 0.00002 0.00002 1.81006 A36 1.91000 0.00001 0.00000 0.00012 0.00012 1.91012 A37 1.83575 -0.00000 0.00000 0.00008 0.00008 1.83583 A38 2.00252 -0.00001 0.00000 -0.00013 -0.00013 2.00239 A39 1.94166 0.00001 0.00000 0.00010 0.00010 1.94176 A40 1.87563 0.00000 0.00000 0.00008 0.00008 1.87570 A41 1.80439 -0.00001 0.00000 -0.00006 -0.00006 1.80433 A42 1.94908 0.00000 0.00000 0.00005 0.00005 1.94913 A43 1.88816 -0.00000 0.00000 -0.00004 -0.00004 1.88812 A44 2.26489 -0.00002 0.00000 -0.00019 -0.00019 2.26470 A45 1.91169 -0.00000 0.00000 0.00003 0.00003 1.91173 A46 2.10616 0.00003 0.00000 0.00015 0.00015 2.10632 A47 1.93497 0.00001 0.00000 0.00005 0.00005 1.93501 A48 1.92031 -0.00001 0.00000 0.00000 0.00000 1.92031 A49 2.24292 0.00000 0.00000 0.00010 0.00010 2.24302 A50 2.11994 0.00000 0.00000 -0.00010 -0.00010 2.11985 D1 -3.12832 -0.00000 0.00000 0.00010 0.00010 -3.12822 D2 -0.98946 0.00000 0.00000 0.00014 0.00014 -0.98932 D3 1.07545 0.00000 0.00000 0.00019 0.00019 1.07564 D4 -1.02843 -0.00000 0.00000 0.00009 0.00009 -1.02834 D5 1.11043 0.00000 0.00000 0.00014 0.00014 1.11057 D6 -3.10785 0.00000 0.00000 0.00019 0.00019 -3.10766 D7 1.05263 -0.00000 0.00000 0.00008 0.00008 1.05271 D8 -3.09170 0.00000 0.00000 0.00013 0.00013 -3.09157 D9 -1.02679 0.00000 0.00000 0.00018 0.00018 -1.02662 D10 2.83013 0.00001 0.00000 0.00054 0.00054 2.83067 D11 -0.32616 0.00000 0.00000 0.00048 0.00048 -0.32569 D12 0.66362 0.00000 0.00000 0.00043 0.00043 0.66405 D13 -2.49268 0.00000 0.00000 0.00037 0.00037 -2.49230 D14 -1.37511 0.00001 0.00000 0.00053 0.00053 -1.37458 D15 1.75178 0.00000 0.00000 0.00047 0.00047 1.75225 D16 -2.96275 0.00000 0.00000 -0.00021 -0.00021 -2.96296 D17 1.27996 0.00001 0.00000 -0.00012 -0.00012 1.27985 D18 -0.78393 0.00000 0.00000 -0.00017 -0.00017 -0.78410 D19 -0.79045 0.00000 0.00000 -0.00017 -0.00017 -0.79062 D20 -2.83092 0.00001 0.00000 -0.00008 -0.00008 -2.83100 D21 1.38838 0.00000 0.00000 -0.00014 -0.00014 1.38824 D22 1.25280 -0.00000 0.00000 -0.00031 -0.00031 1.25249 D23 -0.78767 0.00000 0.00000 -0.00022 -0.00022 -0.78789 D24 -2.85156 -0.00000 0.00000 -0.00028 -0.00028 -2.85184 D25 0.01626 0.00000 0.00000 -0.00009 -0.00009 0.01616 D26 3.11888 -0.00000 0.00000 -0.00021 -0.00021 3.11867 D27 -3.11018 0.00000 0.00000 -0.00003 -0.00003 -3.11022 D28 -0.00756 0.00000 0.00000 -0.00015 -0.00015 -0.00771 D29 1.52186 -0.00000 0.00000 -0.00048 -0.00048 1.52139 D30 -2.71942 0.00001 0.00000 -0.00021 -0.00021 -2.71963 D31 -0.53684 -0.00000 0.00000 -0.00035 -0.00035 -0.53719 D32 -1.58193 -0.00000 0.00000 -0.00036 -0.00036 -1.58230 D33 0.45997 0.00001 0.00000 -0.00010 -0.00010 0.45987 D34 2.64255 0.00000 0.00000 -0.00024 -0.00024 2.64231 D35 2.95222 -0.00001 0.00000 -0.00062 -0.00062 2.95160 D36 -1.15116 -0.00001 0.00000 -0.00058 -0.00058 -1.15174 D37 0.88814 -0.00000 0.00000 -0.00059 -0.00059 0.88755 D38 -1.27764 0.00000 0.00000 -0.00036 -0.00036 -1.27799 D39 0.90217 0.00001 0.00000 -0.00032 -0.00032 0.90185 D40 2.94147 0.00001 0.00000 -0.00033 -0.00033 2.94114 D41 0.75899 -0.00001 0.00000 -0.00050 -0.00050 0.75850 D42 2.93880 -0.00001 0.00000 -0.00046 -0.00046 2.93834 D43 -1.30509 -0.00000 0.00000 -0.00046 -0.00046 -1.30555 D44 0.33252 0.00000 0.00000 0.00054 0.00054 0.33306 D45 2.43152 0.00000 0.00000 0.00048 0.00048 2.43200 D46 -1.84259 -0.00000 0.00000 0.00046 0.00046 -1.84213 D47 -1.73033 0.00000 0.00000 0.00054 0.00054 -1.72979 D48 0.36866 0.00000 0.00000 0.00048 0.00048 0.36914 D49 2.37774 -0.00000 0.00000 0.00045 0.00045 2.37820 D50 2.52363 0.00002 0.00000 0.00054 0.00054 2.52417 D51 -1.66056 0.00002 0.00000 0.00048 0.00048 -1.66008 D52 0.34852 0.00001 0.00000 0.00046 0.00046 0.34898 D53 0.71014 -0.00000 0.00000 -0.00023 -0.00023 0.70990 D54 -1.43856 -0.00000 0.00000 -0.00030 -0.00030 -1.43886 D55 2.80949 -0.00001 0.00000 -0.00033 -0.00033 2.80915 D56 0.31981 -0.00000 0.00000 -0.00029 -0.00029 0.31952 D57 2.43722 0.00000 0.00000 -0.00028 -0.00028 2.43694 D58 -1.81987 -0.00000 0.00000 -0.00033 -0.00033 -1.82020 D59 -1.85081 0.00000 0.00000 -0.00016 -0.00016 -1.85096 D60 0.26660 0.00000 0.00000 -0.00015 -0.00015 0.26645 D61 2.29270 0.00000 0.00000 -0.00020 -0.00020 2.29250 D62 2.48054 0.00000 0.00000 -0.00030 -0.00030 2.48024 D63 -1.68524 0.00000 0.00000 -0.00030 -0.00030 -1.68554 D64 0.34086 -0.00000 0.00000 -0.00035 -0.00035 0.34051 D65 -2.47879 -0.00001 0.00000 0.00025 0.00025 -2.47853 D66 0.65842 -0.00000 0.00000 0.00021 0.00021 0.65863 D67 -0.23762 -0.00000 0.00000 0.00020 0.00020 -0.23742 D68 2.89959 -0.00000 0.00000 0.00016 0.00016 2.89974 D69 1.76778 0.00000 0.00000 0.00037 0.00037 1.76815 D70 -1.37820 0.00001 0.00000 0.00033 0.00033 -1.37787 D71 -1.17620 -0.00000 0.00000 0.00001 0.00001 -1.17619 D72 1.93313 -0.00001 0.00000 -0.00009 -0.00009 1.93304 D73 2.94901 0.00000 0.00000 0.00015 0.00015 2.94916 D74 -0.22485 -0.00000 0.00000 0.00005 0.00005 -0.22479 D75 0.88012 0.00000 0.00000 0.00014 0.00014 0.88026 D76 -2.29373 -0.00000 0.00000 0.00004 0.00004 -2.29369 D77 0.08305 0.00000 0.00000 0.00008 0.00008 0.08313 D78 -3.08737 -0.00001 0.00000 -0.00002 -0.00002 -3.08738 D79 0.10226 0.00000 0.00000 -0.00018 -0.00018 0.10208 D80 -3.03530 -0.00000 0.00000 -0.00014 -0.00014 -3.03545 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001574 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-6.074403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5134 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5594 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1026 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3346 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R11 R(4,21) 1.089 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1017 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5429 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5536 -DE/DX = 0.0 ! ! R15 R(7,8) 1.414 -DE/DX = 0.0 ! ! R16 R(7,10) 1.1028 -DE/DX = 0.0 ! ! R17 R(7,11) 1.0973 -DE/DX = 0.0 ! ! R18 R(8,9) 0.9742 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5413 -DE/DX = 0.0 ! ! R20 R(12,17) 1.5192 -DE/DX = 0.0 ! ! R21 R(12,20) 1.0978 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5223 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0944 -DE/DX = 0.0 ! ! R24 R(14,15) 1.1963 -DE/DX = 0.0 ! ! R25 R(14,16) 1.4 -DE/DX = -0.0001 ! ! R26 R(16,17) 1.3782 -DE/DX = 0.0 ! ! R27 R(17,18) 1.2035 -DE/DX = 0.0001 ! ! A1 A(2,1,24) 111.3856 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.6614 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.2767 -DE/DX = 0.0 ! ! A4 A(24,1,25) 108.126 -DE/DX = 0.0 ! ! A5 A(24,1,26) 108.4377 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.8418 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2334 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.6719 -DE/DX = 0.0 ! ! A9 A(1,2,23) 108.0149 -DE/DX = 0.0 ! ! A10 A(3,2,13) 108.8483 -DE/DX = 0.0 ! ! A11 A(3,2,23) 108.1588 -DE/DX = 0.0 ! ! A12 A(13,2,23) 107.7529 -DE/DX = 0.0 ! ! A13 A(2,3,4) 122.5447 -DE/DX = 0.0 ! ! A14 A(2,3,22) 117.151 -DE/DX = 0.0 ! ! A15 A(4,3,22) 120.2989 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.6033 -DE/DX = 0.0 ! ! A17 A(3,4,21) 120.2777 -DE/DX = 0.0 ! ! A18 A(5,4,21) 117.0835 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.8214 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.7489 -DE/DX = 0.0 ! ! A21 A(4,5,12) 111.9659 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.7341 -DE/DX = 0.0 ! ! A23 A(6,5,12) 107.4218 -DE/DX = 0.0 ! ! A24 A(7,5,12) 110.8622 -DE/DX = 0.0 ! ! A25 A(5,7,8) 113.3535 -DE/DX = 0.0 ! ! A26 A(5,7,10) 108.5546 -DE/DX = 0.0 ! ! A27 A(5,7,11) 109.5856 -DE/DX = 0.0 ! ! A28 A(8,7,10) 111.8238 -DE/DX = 0.0 ! ! A29 A(8,7,11) 106.0631 -DE/DX = 0.0 ! ! A30 A(10,7,11) 107.2559 -DE/DX = 0.0 ! ! A31 A(7,8,9) 108.6612 -DE/DX = 0.0 ! ! A32 A(5,12,13) 118.1893 -DE/DX = 0.0 ! ! A33 A(5,12,17) 111.8038 -DE/DX = 0.0 ! ! A34 A(5,12,20) 107.7706 -DE/DX = 0.0 ! ! A35 A(13,12,17) 103.7075 -DE/DX = 0.0 ! ! A36 A(13,12,20) 109.4348 -DE/DX = 0.0 ! ! A37 A(17,12,20) 105.1807 -DE/DX = 0.0 ! ! A38 A(2,13,12) 114.7358 -DE/DX = 0.0 ! ! A39 A(2,13,14) 111.2491 -DE/DX = 0.0 ! ! A40 A(2,13,19) 107.4655 -DE/DX = 0.0 ! ! A41 A(12,13,14) 103.3838 -DE/DX = 0.0 ! ! A42 A(12,13,19) 111.6742 -DE/DX = 0.0 ! ! A43 A(14,13,19) 108.1833 -DE/DX = 0.0 ! ! A44 A(13,14,15) 129.7687 -DE/DX = 0.0 ! ! A45 A(13,14,16) 109.5319 -DE/DX = 0.0 ! ! A46 A(15,14,16) 120.6742 -DE/DX = 0.0 ! ! A47 A(14,16,17) 110.8654 -DE/DX = 0.0 ! ! A48 A(12,17,16) 110.0256 -DE/DX = 0.0 ! ! A49 A(12,17,18) 128.51 -DE/DX = 0.0 ! ! A50 A(16,17,18) 121.4639 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) -179.2393 -DE/DX = 0.0 ! ! D2 D(24,1,2,13) -56.6919 -DE/DX = 0.0 ! ! D3 D(24,1,2,23) 61.6186 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) -58.9244 -DE/DX = 0.0 ! ! D5 D(25,1,2,13) 63.623 -DE/DX = 0.0 ! ! D6 D(25,1,2,23) -178.0665 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) 60.3113 -DE/DX = 0.0 ! ! D8 D(26,1,2,13) -177.1413 -DE/DX = 0.0 ! ! D9 D(26,1,2,23) -58.8308 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 162.1546 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) -18.6878 -DE/DX = 0.0 ! ! D12 D(13,2,3,4) 38.0226 -DE/DX = 0.0 ! ! D13 D(13,2,3,22) -142.8198 -DE/DX = 0.0 ! ! D14 D(23,2,3,4) -78.7878 -DE/DX = 0.0 ! ! D15 D(23,2,3,22) 100.3698 -DE/DX = 0.0 ! ! D16 D(1,2,13,12) -169.753 -DE/DX = 0.0 ! ! D17 D(1,2,13,14) 73.3365 -DE/DX = 0.0 ! ! D18 D(1,2,13,19) -44.9157 -DE/DX = 0.0 ! ! D19 D(3,2,13,12) -45.2892 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) -162.1997 -DE/DX = 0.0 ! ! D21 D(3,2,13,19) 79.5481 -DE/DX = 0.0 ! ! D22 D(23,2,13,12) 71.7801 -DE/DX = 0.0 ! ! D23 D(23,2,13,14) -45.1304 -DE/DX = 0.0 ! ! D24 D(23,2,13,19) -163.3826 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.9314 -DE/DX = 0.0 ! ! D26 D(2,3,4,21) 178.6989 -DE/DX = 0.0 ! ! D27 D(22,3,4,5) -178.2004 -DE/DX = 0.0 ! ! D28 D(22,3,4,21) -0.433 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 87.1964 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) -155.8112 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) -30.7584 -DE/DX = 0.0 ! ! D32 D(21,4,5,6) -90.6381 -DE/DX = 0.0 ! ! D33 D(21,4,5,7) 26.3542 -DE/DX = 0.0 ! ! D34 D(21,4,5,12) 151.407 -DE/DX = 0.0 ! ! D35 D(4,5,7,8) 169.1498 -DE/DX = 0.0 ! ! D36 D(4,5,7,10) -65.9564 -DE/DX = 0.0 ! ! D37 D(4,5,7,11) 50.8867 -DE/DX = 0.0 ! ! D38 D(6,5,7,8) -73.2031 -DE/DX = 0.0 ! ! D39 D(6,5,7,10) 51.6907 -DE/DX = 0.0 ! ! D40 D(6,5,7,11) 168.5338 -DE/DX = 0.0 ! ! D41 D(12,5,7,8) 43.487 -DE/DX = 0.0 ! ! D42 D(12,5,7,10) 168.3808 -DE/DX = 0.0 ! ! D43 D(12,5,7,11) -74.7761 -DE/DX = 0.0 ! ! D44 D(4,5,12,13) 19.0522 -DE/DX = 0.0 ! ! D45 D(4,5,12,17) 139.3157 -DE/DX = 0.0 ! ! D46 D(4,5,12,20) -105.5724 -DE/DX = 0.0 ! ! D47 D(6,5,12,13) -99.1406 -DE/DX = 0.0 ! ! D48 D(6,5,12,17) 21.1229 -DE/DX = 0.0 ! ! D49 D(6,5,12,20) 136.2347 -DE/DX = 0.0 ! ! D50 D(7,5,12,13) 144.5934 -DE/DX = 0.0 ! ! D51 D(7,5,12,17) -95.143 -DE/DX = 0.0 ! ! D52 D(7,5,12,20) 19.9688 -DE/DX = 0.0 ! ! D53 D(5,7,8,9) 40.6878 -DE/DX = 0.0 ! ! D54 D(10,7,8,9) -82.4236 -DE/DX = 0.0 ! ! D55 D(11,7,8,9) 160.9719 -DE/DX = 0.0 ! ! D56 D(5,12,13,2) 18.3237 -DE/DX = 0.0 ! ! D57 D(5,12,13,14) 139.6422 -DE/DX = 0.0 ! ! D58 D(5,12,13,19) -104.2708 -DE/DX = 0.0 ! ! D59 D(17,12,13,2) -106.0435 -DE/DX = 0.0 ! ! D60 D(17,12,13,14) 15.275 -DE/DX = 0.0 ! ! D61 D(17,12,13,19) 131.3621 -DE/DX = 0.0 ! ! D62 D(20,12,13,2) 142.1244 -DE/DX = 0.0 ! ! D63 D(20,12,13,14) -96.5571 -DE/DX = 0.0 ! ! D64 D(20,12,13,19) 19.53 -DE/DX = 0.0 ! ! D65 D(5,12,17,16) -142.024 -DE/DX = 0.0 ! ! D66 D(5,12,17,18) 37.7245 -DE/DX = 0.0 ! ! D67 D(13,12,17,16) -13.6145 -DE/DX = 0.0 ! ! D68 D(13,12,17,18) 166.134 -DE/DX = 0.0 ! ! D69 D(20,12,17,16) 101.2866 -DE/DX = 0.0 ! ! D70 D(20,12,17,18) -78.9649 -DE/DX = 0.0 ! ! D71 D(2,13,14,15) -67.3915 -DE/DX = 0.0 ! ! D72 D(2,13,14,16) 110.7602 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) 168.9656 -DE/DX = 0.0 ! ! D74 D(12,13,14,16) -12.8827 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 50.4273 -DE/DX = 0.0 ! ! D76 D(19,13,14,16) -131.421 -DE/DX = 0.0 ! ! D77 D(13,14,16,17) 4.7585 -DE/DX = 0.0 ! ! D78 D(15,14,16,17) -176.8932 -DE/DX = 0.0 ! ! D79 D(14,16,17,12) 5.8592 -DE/DX = 0.0 ! ! D80 D(14,16,17,18) -173.9101 -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 0.172479D+01 0.438398D+01 0.146234D+02 x 0.158089D+01 0.401822D+01 0.134033D+02 y -0.344670D+00 -0.876063D+00 -0.292223D+01 z -0.597402D+00 -0.151845D+01 -0.506499D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.105913D+03 0.156947D+02 0.174627D+02 aniso 0.533595D+02 0.790707D+01 0.879780D+01 xx 0.107300D+03 0.159003D+02 0.176914D+02 yx -0.472872D+01 -0.700724D+00 -0.779660D+00 yy 0.754207D+02 0.111762D+02 0.124352D+02 zx 0.515599D+01 0.764040D+00 0.850109D+00 zy 0.327287D+01 0.484990D+00 0.539624D+00 zz 0.135019D+03 0.200077D+02 0.222616D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02087310 -0.34102394 0.06300253 6 2.56312709 0.55347000 -1.00738198 6 4.60321852 0.65835508 0.99406734 6 7.05910935 0.73498593 0.42539180 6 8.01352282 0.76275428 -2.26019025 1 8.07346682 2.74466495 -2.89461630 6 10.73651241 -0.26209021 -2.44968408 8 11.53169117 -0.69796180 -4.96314622 1 10.92793529 0.68324867 -6.01987684 1 12.01009422 1.05054134 -1.45080641 1 10.85902532 -2.09273071 -1.48351667 6 6.22151345 -0.68811750 -4.07754714 6 3.48191343 -1.17026724 -3.21393874 6 1.94176546 -0.71772802 -5.60119908 8 -0.23321912 -1.16539795 -6.02560674 8 3.45673099 0.46267588 -7.42068973 6 5.91433087 0.67495917 -6.58542945 8 7.47902297 1.81628738 -7.77785692 1 3.20040150 -3.13326360 -2.62669204 1 7.12498392 -2.49528039 -4.54854669 1 8.46751920 0.84968773 1.92152428 1 3.99090034 0.69653996 2.95755476 1 2.30130334 2.47515185 -1.76909626 1 -1.42578373 -0.43123135 -1.40813896 1 0.20412572 -2.22689692 0.90376969 1 -0.62979491 0.95282125 1.54283230 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172479D+01 0.438398D+01 0.146234D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.172479D+01 0.438398D+01 0.146234D+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 0.105913D+03 0.156947D+02 0.174627D+02 aniso 0.533595D+02 0.790707D+01 0.879780D+01 xx 0.133883D+03 0.198394D+02 0.220743D+02 yx 0.802077D+01 0.118856D+01 0.132245D+01 yy 0.755926D+02 0.112017D+02 0.124635D+02 zx -0.526095D+01 -0.779593D+00 -0.867414D+00 zy -0.186645D+01 -0.276579D+00 -0.307736D+00 zz 0.108264D+03 0.160431D+02 0.178503D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\23-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H12O4 D-A Exo product 2\\0,1\C,0.0592616389,0.1699498998,-0.0 374857985\C,-0.0184345881,0.0068501854,1.4863557177\C,1.3507159322,-0. 1117877593,2.120107787\C,1.5580555699,0.0857988012,3.4236173315\C,0.44 33865522,0.4242407612,4.3817036094\H,0.004922596,-0.5220302104,4.73664 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WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 1 hours 0 minutes 50.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 5.1 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 07:46:38 2020.