Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610388/Gau-4328.inp" -scrdir="/scratch/webmo-5066/610388/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4329. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 5-Apr-2019 ****************************************** -------------------------------------------- #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; -------- C10H10O3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 C 5 B8 4 A7 3 D6 0 O 9 B9 5 A8 4 D7 0 O 7 B10 6 A9 1 D8 0 H 6 B11 1 A10 2 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 3 A12 2 D11 0 C 4 B14 3 A13 2 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 15 B18 16 A17 1 D16 0 H 15 B19 16 A18 1 D17 0 H 3 B20 2 A19 1 D18 0 H 2 B21 1 A20 6 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50973 B2 1.33914 B3 1.50973 B4 1.54445 B5 1.54445 B6 1.51404 B7 1.36192 B8 1.51404 B9 1.21515 B10 1.21515 B11 1.11502 B12 1.11502 B13 1.11681 B14 1.54241 B15 1.54241 B16 1.11603 B17 1.11651 B18 1.11603 B19 1.11651 B20 1.10269 B21 1.10269 B22 1.11681 A1 114.71463 A2 114.71463 A3 107.04879 A4 107.04879 A5 113.51767 A6 108.9074 A7 113.51767 A8 126.14305 A9 126.14305 A10 110.39385 A11 110.39385 A12 111.55912 A13 106.68761 A14 106.68761 A15 109.75789 A16 109.46209 A17 110.50209 A18 110.27722 A19 123.4966 A20 121.78875 A21 111.55912 D1 0. D2 -57.34983 D3 57.34983 D4 61.60561 D5 -127.29649 D6 -61.60561 D7 -50.32964 D8 50.32964 D9 -178.52365 D10 178.52365 D11 -179.98743 D12 57.79284 D13 -57.79284 D14 176.78826 D15 -66.44878 D16 121.41161 D17 -120.89501 D18 179.95558 D19 -122.69376 D20 179.98743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5097 estimate D2E/DX2 ! ! R2 R(1,6) 1.5444 estimate D2E/DX2 ! ! R3 R(1,16) 1.5424 estimate D2E/DX2 ! ! R4 R(1,23) 1.1168 estimate D2E/DX2 ! ! R5 R(2,3) 1.3391 estimate D2E/DX2 ! ! R6 R(2,22) 1.1027 estimate D2E/DX2 ! ! R7 R(3,4) 1.5097 estimate D2E/DX2 ! ! R8 R(3,21) 1.1027 estimate D2E/DX2 ! ! R9 R(4,5) 1.5444 estimate D2E/DX2 ! ! R10 R(4,14) 1.1168 estimate D2E/DX2 ! ! R11 R(4,15) 1.5424 estimate D2E/DX2 ! ! R12 R(5,6) 1.5329 estimate D2E/DX2 ! ! R13 R(5,9) 1.514 estimate D2E/DX2 ! ! R14 R(5,13) 1.115 estimate D2E/DX2 ! ! R15 R(6,7) 1.514 estimate D2E/DX2 ! ! R16 R(6,12) 1.115 estimate D2E/DX2 ! ! R17 R(7,8) 1.3619 estimate D2E/DX2 ! ! R18 R(7,11) 1.2151 estimate D2E/DX2 ! ! R19 R(8,9) 1.3619 estimate D2E/DX2 ! ! R20 R(9,10) 1.2151 estimate D2E/DX2 ! ! R21 R(15,16) 1.5413 estimate D2E/DX2 ! ! R22 R(15,19) 1.116 estimate D2E/DX2 ! ! R23 R(15,20) 1.1165 estimate D2E/DX2 ! ! R24 R(16,17) 1.116 estimate D2E/DX2 ! ! R25 R(16,18) 1.1165 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.0488 estimate D2E/DX2 ! ! A2 A(2,1,16) 106.6876 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.5591 estimate D2E/DX2 ! ! A4 A(6,1,16) 107.7525 estimate D2E/DX2 ! ! A5 A(6,1,23) 111.8276 estimate D2E/DX2 ! ! A6 A(16,1,23) 111.6827 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.7146 estimate D2E/DX2 ! ! A8 A(1,2,22) 121.7888 estimate D2E/DX2 ! ! A9 A(3,2,22) 123.4966 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.7146 estimate D2E/DX2 ! ! A11 A(2,3,21) 123.4966 estimate D2E/DX2 ! ! A12 A(4,3,21) 121.7888 estimate D2E/DX2 ! ! A13 A(3,4,5) 107.0488 estimate D2E/DX2 ! ! A14 A(3,4,14) 111.5591 estimate D2E/DX2 ! ! A15 A(3,4,15) 106.6876 estimate D2E/DX2 ! ! A16 A(5,4,14) 111.8276 estimate D2E/DX2 ! ! A17 A(5,4,15) 107.7525 estimate D2E/DX2 ! ! A18 A(14,4,15) 111.6827 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.2412 estimate D2E/DX2 ! ! A20 A(4,5,9) 113.5177 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.3939 estimate D2E/DX2 ! ! A22 A(6,5,9) 104.0016 estimate D2E/DX2 ! ! A23 A(6,5,13) 111.7249 estimate D2E/DX2 ! ! A24 A(9,5,13) 106.7981 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.2412 estimate D2E/DX2 ! ! A26 A(1,6,7) 113.5177 estimate D2E/DX2 ! ! A27 A(1,6,12) 110.3939 estimate D2E/DX2 ! ! A28 A(5,6,7) 104.0016 estimate D2E/DX2 ! ! A29 A(5,6,12) 111.7249 estimate D2E/DX2 ! ! A30 A(7,6,12) 106.7981 estimate D2E/DX2 ! ! A31 A(6,7,8) 108.9074 estimate D2E/DX2 ! ! A32 A(6,7,11) 126.1431 estimate D2E/DX2 ! ! A33 A(8,7,11) 124.9037 estimate D2E/DX2 ! ! A34 A(7,8,9) 112.5568 estimate D2E/DX2 ! ! A35 A(5,9,8) 108.9074 estimate D2E/DX2 ! ! A36 A(5,9,10) 126.1431 estimate D2E/DX2 ! ! A37 A(8,9,10) 124.9037 estimate D2E/DX2 ! ! A38 A(4,15,16) 110.1032 estimate D2E/DX2 ! ! A39 A(4,15,19) 109.7579 estimate D2E/DX2 ! ! A40 A(4,15,20) 109.4621 estimate D2E/DX2 ! ! A41 A(16,15,19) 110.5021 estimate D2E/DX2 ! ! A42 A(16,15,20) 110.2772 estimate D2E/DX2 ! ! A43 A(19,15,20) 106.6752 estimate D2E/DX2 ! ! A44 A(1,16,15) 110.1032 estimate D2E/DX2 ! ! A45 A(1,16,17) 109.7579 estimate D2E/DX2 ! ! A46 A(1,16,18) 109.4621 estimate D2E/DX2 ! ! A47 A(15,16,17) 110.5021 estimate D2E/DX2 ! ! A48 A(15,16,18) 110.2772 estimate D2E/DX2 ! ! A49 A(17,16,18) 106.6752 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.3498 estimate D2E/DX2 ! ! D2 D(6,1,2,22) -122.6938 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -57.7928 estimate D2E/DX2 ! ! D4 D(16,1,2,22) 122.1636 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 179.9874 estimate D2E/DX2 ! ! D6 D(23,1,2,22) -0.0562 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -54.607 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 61.6056 estimate D2E/DX2 ! ! D9 D(2,1,6,12) -178.5236 estimate D2E/DX2 ! ! D10 D(16,1,6,5) 59.8208 estimate D2E/DX2 ! ! D11 D(16,1,6,7) 176.0335 estimate D2E/DX2 ! ! D12 D(16,1,6,12) -64.0958 estimate D2E/DX2 ! ! D13 D(23,1,6,5) -177.0773 estimate D2E/DX2 ! ! D14 D(23,1,6,7) -60.8647 estimate D2E/DX2 ! ! D15 D(23,1,6,12) 59.0061 estimate D2E/DX2 ! ! D16 D(2,1,16,15) 54.9338 estimate D2E/DX2 ! ! D17 D(2,1,16,17) 176.7883 estimate D2E/DX2 ! ! D18 D(2,1,16,18) -66.4488 estimate D2E/DX2 ! ! D19 D(6,1,16,15) -59.7338 estimate D2E/DX2 ! ! D20 D(6,1,16,17) 62.1206 estimate D2E/DX2 ! ! D21 D(6,1,16,18) 178.8836 estimate D2E/DX2 ! ! D22 D(23,1,16,15) 177.0758 estimate D2E/DX2 ! ! D23 D(23,1,16,17) -61.0698 estimate D2E/DX2 ! ! D24 D(23,1,16,18) 55.6931 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,21) 179.9556 estimate D2E/DX2 ! ! D27 D(22,2,3,4) -179.9556 estimate D2E/DX2 ! ! D28 D(22,2,3,21) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -57.3498 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -179.9874 estimate D2E/DX2 ! ! D31 D(2,3,4,15) 57.7928 estimate D2E/DX2 ! ! D32 D(21,3,4,5) 122.6938 estimate D2E/DX2 ! ! D33 D(21,3,4,14) 0.0562 estimate D2E/DX2 ! ! D34 D(21,3,4,15) -122.1636 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 54.607 estimate D2E/DX2 ! ! D36 D(3,4,5,9) -61.6056 estimate D2E/DX2 ! ! D37 D(3,4,5,13) 178.5236 estimate D2E/DX2 ! ! D38 D(14,4,5,6) 177.0773 estimate D2E/DX2 ! ! D39 D(14,4,5,9) 60.8647 estimate D2E/DX2 ! ! D40 D(14,4,5,13) -59.0061 estimate D2E/DX2 ! ! D41 D(15,4,5,6) -59.8208 estimate D2E/DX2 ! ! D42 D(15,4,5,9) -176.0335 estimate D2E/DX2 ! ! D43 D(15,4,5,13) 64.0958 estimate D2E/DX2 ! ! D44 D(3,4,15,16) -54.9338 estimate D2E/DX2 ! ! D45 D(3,4,15,19) -176.7883 estimate D2E/DX2 ! ! D46 D(3,4,15,20) 66.4488 estimate D2E/DX2 ! ! D47 D(5,4,15,16) 59.7338 estimate D2E/DX2 ! ! D48 D(5,4,15,19) -62.1206 estimate D2E/DX2 ! ! D49 D(5,4,15,20) -178.8836 estimate D2E/DX2 ! ! D50 D(14,4,15,16) -177.0758 estimate D2E/DX2 ! ! D51 D(14,4,15,19) 61.0698 estimate D2E/DX2 ! ! D52 D(14,4,15,20) -55.6931 estimate D2E/DX2 ! ! D53 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,5,6,7) -122.0236 estimate D2E/DX2 ! ! D55 D(4,5,6,12) 123.1431 estimate D2E/DX2 ! ! D56 D(9,5,6,1) 122.0236 estimate D2E/DX2 ! ! D57 D(9,5,6,7) 0.0 estimate D2E/DX2 ! ! D58 D(9,5,6,12) -114.8333 estimate D2E/DX2 ! ! D59 D(13,5,6,1) -123.1431 estimate D2E/DX2 ! ! D60 D(13,5,6,7) 114.8333 estimate D2E/DX2 ! ! D61 D(13,5,6,12) 0.0 estimate D2E/DX2 ! ! D62 D(4,5,9,8) 127.2965 estimate D2E/DX2 ! ! D63 D(4,5,9,10) -50.3296 estimate D2E/DX2 ! ! D64 D(6,5,9,8) 7.4695 estimate D2E/DX2 ! ! D65 D(6,5,9,10) -170.1566 estimate D2E/DX2 ! ! D66 D(13,5,9,8) -110.8094 estimate D2E/DX2 ! ! D67 D(13,5,9,10) 71.5644 estimate D2E/DX2 ! ! D68 D(1,6,7,8) -127.2965 estimate D2E/DX2 ! ! D69 D(1,6,7,11) 50.3296 estimate D2E/DX2 ! ! D70 D(5,6,7,8) -7.4695 estimate D2E/DX2 ! ! D71 D(5,6,7,11) 170.1566 estimate D2E/DX2 ! ! D72 D(12,6,7,8) 110.8094 estimate D2E/DX2 ! ! D73 D(12,6,7,11) -71.5644 estimate D2E/DX2 ! ! D74 D(6,7,8,9) 13.1328 estimate D2E/DX2 ! ! D75 D(11,7,8,9) -164.5297 estimate D2E/DX2 ! ! D76 D(7,8,9,5) -13.1328 estimate D2E/DX2 ! ! D77 D(7,8,9,10) 164.5297 estimate D2E/DX2 ! ! D78 D(4,15,16,1) 0.0 estimate D2E/DX2 ! ! D79 D(4,15,16,17) -121.4116 estimate D2E/DX2 ! ! D80 D(4,15,16,18) 120.895 estimate D2E/DX2 ! ! D81 D(19,15,16,1) 121.4116 estimate D2E/DX2 ! ! D82 D(19,15,16,17) 0.0 estimate D2E/DX2 ! ! D83 D(19,15,16,18) -117.6934 estimate D2E/DX2 ! ! D84 D(20,15,16,1) -120.895 estimate D2E/DX2 ! ! D85 D(20,15,16,17) 117.6934 estimate D2E/DX2 ! ! D86 D(20,15,16,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 1.509730 3 6 0 1.216478 0.000000 2.069624 4 6 0 2.363274 0.000000 1.087716 5 6 0 2.189116 -1.243250 0.188094 6 6 0 0.796627 -1.243250 -0.452811 7 6 0 0.184392 -2.551431 0.001230 8 8 0 1.135504 -3.284196 0.644092 9 6 0 2.242414 -2.551431 0.948451 10 8 0 3.101875 -2.886043 1.739621 11 8 0 -0.975565 -2.886043 -0.137053 12 1 0 0.854454 -1.283588 -1.565597 13 1 0 2.996782 -1.283588 -0.579574 14 1 0 3.350542 -0.000228 1.609789 15 6 0 2.187559 1.250112 0.201500 16 6 0 0.787456 1.250112 -0.442909 17 1 0 0.869358 1.269727 -1.555754 18 1 0 0.225220 2.168156 -0.146815 19 1 0 2.979612 1.269727 -0.584493 20 1 0 2.328315 2.168156 0.821152 21 1 0 1.384830 0.000713 3.159382 22 1 0 -0.937279 0.000713 2.090613 23 1 0 -1.038674 -0.000228 -0.410383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509730 0.000000 3 C 2.400659 1.339141 0.000000 4 C 2.601575 2.400659 1.509730 0.000000 5 C 2.524535 2.843347 2.455983 1.544449 0.000000 6 C 1.544449 2.455983 2.843347 2.524535 1.532901 7 C 2.558086 2.969744 3.442856 3.526724 2.401077 8 O 3.534143 3.581151 3.581151 3.534143 2.341686 9 C 3.526724 3.442856 2.969744 2.558086 1.514041 10 O 4.580083 4.243079 3.463072 3.049550 2.437034 11 O 3.049550 3.463072 4.243079 4.580083 3.580460 12 H 2.197450 3.440252 3.872143 3.311225 2.204174 13 H 3.311225 3.872143 3.440252 2.197450 1.115018 14 H 3.717197 3.352035 2.183043 1.116807 2.217032 15 C 2.527607 2.838954 2.448605 1.542412 2.493399 16 C 1.542412 2.448605 2.838954 2.527607 2.929108 17 H 2.188232 3.430042 3.856950 3.291189 3.331339 18 H 2.184761 2.737840 3.255164 3.285764 3.950537 19 H 3.291189 3.856950 3.430042 2.188232 2.745329 20 H 3.285764 3.255164 2.737840 2.184761 3.472439 21 H 3.449558 2.153859 1.102686 2.291104 3.320072 22 H 2.291104 1.102686 2.153859 3.449558 3.865407 23 H 1.116807 2.183043 3.352035 3.717197 3.510257 6 7 8 9 10 6 C 0.000000 7 C 1.514041 0.000000 8 O 2.341686 1.361921 0.000000 9 C 2.401077 2.265542 1.361921 0.000000 10 O 3.580460 3.412576 2.285897 1.215150 0.000000 11 O 2.437034 1.215150 2.285897 3.412576 4.488588 12 H 1.115018 2.123995 2.994019 3.139155 4.306185 13 H 2.204174 3.139155 2.994019 2.123995 2.820917 14 H 3.510257 4.372711 4.077182 2.859013 2.899418 15 C 2.929108 4.301688 4.675752 3.874620 4.506614 16 C 2.493399 3.874620 4.675752 4.301688 5.218022 17 H 2.745329 4.182658 5.064422 4.770490 5.754481 18 H 3.472439 4.722085 5.584111 5.248160 6.113813 19 H 3.331339 4.770490 5.064422 4.182658 4.763075 20 H 3.950537 5.248160 5.584111 4.722085 5.194893 21 H 3.865407 4.234196 4.144813 3.483835 3.646550 22 H 3.320072 3.483835 4.144813 4.234196 4.977079 23 H 2.217032 2.859013 4.077182 4.372711 5.485854 11 12 13 14 15 11 O 0.000000 12 H 2.820917 0.000000 13 H 4.306185 2.358350 0.000000 14 H 5.485854 4.237988 2.562317 0.000000 15 C 5.218022 3.364437 2.772103 2.213404 0.000000 16 C 4.506614 2.772103 3.364437 3.513734 1.541282 17 H 4.763075 2.553378 3.463853 4.217786 2.196811 18 H 5.194893 3.784629 4.447851 4.189890 2.194288 19 H 5.754481 3.463853 2.553378 2.562274 1.116027 20 H 6.113813 4.447851 3.784629 2.523645 1.116506 21 H 4.977079 4.925055 4.269381 2.503051 3.309749 22 H 3.646550 4.269381 4.925055 4.314695 3.859321 23 H 2.899418 2.562317 4.237988 4.831802 3.513734 16 17 18 19 20 16 C 0.000000 17 H 1.116027 0.000000 18 H 1.116506 1.790866 0.000000 19 H 2.196811 2.323040 2.930087 0.000000 20 H 2.194288 2.930087 2.315161 1.790866 0.000000 21 H 3.859321 4.910053 4.119884 4.262667 3.324950 22 H 3.309749 4.262667 3.324950 4.910053 4.119884 23 H 2.213404 2.562274 2.523645 4.217786 4.189890 21 22 23 21 H 0.000000 22 H 2.556258 0.000000 23 H 4.314695 2.503051 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098471 -1.045119 -1.300787 2 6 0 1.463348 -0.911100 -0.669571 3 6 0 1.463348 -0.911100 0.669571 4 6 0 0.098471 -1.045119 1.300787 5 6 0 -0.763861 0.119437 0.766450 6 6 0 -0.763861 0.119437 -0.766450 7 6 0 -0.226471 1.486676 -1.132771 8 8 0 -0.112651 2.234141 -0.000000 9 6 0 -0.226471 1.486676 1.132771 10 8 0 0.098471 1.854804 2.244294 11 8 0 0.098471 1.854804 -2.244294 12 1 0 -1.797883 0.058437 -1.179175 13 1 0 -1.797883 0.058437 1.179175 14 1 0 0.159631 -1.038885 2.415901 15 6 0 -0.507439 -2.360738 0.770641 16 6 0 -0.507439 -2.360738 -0.770641 17 1 0 -1.545673 -2.482393 -1.161520 18 1 0 0.083904 -3.225133 -1.157581 19 1 0 -1.545673 -2.482393 1.161520 20 1 0 0.083904 -3.225133 1.157581 21 1 0 2.378567 -0.821951 1.278129 22 1 0 2.378567 -0.821951 -1.278129 23 1 0 0.159631 -1.038885 -2.415901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928675 0.9102636 0.6701271 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.5252040365 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 8.62D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (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") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.749839412 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23216 -19.16078 -19.16077 -10.33990 -10.33988 Alpha occ. eigenvalues -- -10.22748 -10.22727 -10.21848 -10.21845 -10.20529 Alpha occ. eigenvalues -- -10.20509 -10.19894 -10.19810 -1.15612 -1.06407 Alpha occ. eigenvalues -- -1.03474 -0.89833 -0.79738 -0.78174 -0.75802 Alpha occ. eigenvalues -- -0.70499 -0.64333 -0.63346 -0.60295 -0.57274 Alpha occ. eigenvalues -- -0.54250 -0.50922 -0.50742 -0.48448 -0.46582 Alpha occ. eigenvalues -- -0.46356 -0.44799 -0.43273 -0.42908 -0.42048 Alpha occ. eigenvalues -- -0.40830 -0.40326 -0.39343 -0.37741 -0.36841 Alpha occ. eigenvalues -- -0.34168 -0.33300 -0.33088 -0.31249 -0.29860 Alpha occ. eigenvalues -- -0.27780 -0.26483 Alpha virt. eigenvalues -- -0.03201 -0.00952 0.00080 0.05894 0.09096 Alpha virt. eigenvalues -- 0.10548 0.11976 0.12008 0.14430 0.14813 Alpha virt. eigenvalues -- 0.15202 0.16057 0.17454 0.17784 0.18672 Alpha virt. eigenvalues -- 0.19509 0.21009 0.21077 0.22729 0.24586 Alpha virt. eigenvalues -- 0.26855 0.27577 0.32137 0.32844 0.35488 Alpha virt. eigenvalues -- 0.39118 0.40442 0.41463 0.44012 0.47588 Alpha virt. eigenvalues -- 0.48937 0.52204 0.54439 0.55322 0.55505 Alpha virt. eigenvalues -- 0.57897 0.59086 0.59571 0.61300 0.61597 Alpha virt. eigenvalues -- 0.62014 0.63888 0.65140 0.65778 0.67435 Alpha virt. eigenvalues -- 0.68226 0.70728 0.71992 0.73109 0.76926 Alpha virt. eigenvalues -- 0.78474 0.79255 0.80355 0.81538 0.81760 Alpha virt. eigenvalues -- 0.82752 0.82864 0.83125 0.84873 0.85431 Alpha virt. eigenvalues -- 0.86427 0.86911 0.90794 0.91338 0.92239 Alpha virt. eigenvalues -- 0.92457 0.95510 0.95723 0.96651 0.97096 Alpha virt. eigenvalues -- 1.00888 1.04916 1.05961 1.09071 1.10260 Alpha virt. eigenvalues -- 1.15593 1.18917 1.18989 1.21506 1.23322 Alpha virt. eigenvalues -- 1.25976 1.30661 1.34694 1.38743 1.41930 Alpha virt. eigenvalues -- 1.43511 1.51202 1.54424 1.56028 1.59807 Alpha virt. eigenvalues -- 1.61811 1.62974 1.67803 1.69467 1.70226 Alpha virt. eigenvalues -- 1.70669 1.72237 1.74589 1.74893 1.75028 Alpha virt. eigenvalues -- 1.76692 1.78101 1.78191 1.80372 1.82767 Alpha virt. eigenvalues -- 1.85154 1.86069 1.86784 1.90424 1.91390 Alpha virt. eigenvalues -- 1.94550 1.94938 1.98845 1.99373 2.00634 Alpha virt. eigenvalues -- 2.01524 2.02509 2.05556 2.09849 2.10519 Alpha virt. eigenvalues -- 2.12583 2.13406 2.22307 2.24758 2.25429 Alpha virt. eigenvalues -- 2.27329 2.28194 2.35369 2.38197 2.39071 Alpha virt. eigenvalues -- 2.39685 2.42650 2.45142 2.46562 2.50394 Alpha virt. eigenvalues -- 2.54143 2.54618 2.61438 2.63021 2.65155 Alpha virt. eigenvalues -- 2.65706 2.67537 2.69232 2.71719 2.73748 Alpha virt. eigenvalues -- 2.77491 2.80323 2.84028 2.85435 2.89285 Alpha virt. eigenvalues -- 2.92229 2.95903 2.99606 3.13783 3.22793 Alpha virt. eigenvalues -- 3.99424 4.07808 4.14622 4.21246 4.31482 Alpha virt. eigenvalues -- 4.41556 4.44020 4.44344 4.54088 4.56807 Alpha virt. eigenvalues -- 4.58336 4.85226 4.94444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921542 0.385182 -0.050540 0.001759 -0.039448 0.344063 2 C 0.385182 4.966803 0.662462 -0.050540 -0.033030 -0.039158 3 C -0.050540 0.662462 4.966803 0.385182 -0.039158 -0.033030 4 C 0.001759 -0.050540 0.385182 4.921542 0.344063 -0.039448 5 C -0.039448 -0.033030 -0.039158 0.344063 5.458633 0.245302 6 C 0.344063 -0.039158 -0.033030 -0.039448 0.245302 5.458633 7 C -0.027908 0.001377 0.002253 0.001428 -0.045294 0.296163 8 O 0.001224 -0.000711 -0.000711 0.001224 -0.098885 -0.098885 9 C 0.001428 0.002253 0.001377 -0.027908 0.296163 -0.045294 10 O 0.000001 -0.000080 -0.000889 0.002287 -0.084069 0.003603 11 O 0.002287 -0.000889 -0.000080 0.000001 0.003603 -0.084069 12 H -0.023243 0.004744 0.000987 0.001879 -0.026796 0.341957 13 H 0.001879 0.000987 0.004744 -0.023243 0.341957 -0.026796 14 H -0.000213 0.006101 -0.034370 0.371291 -0.038993 0.005436 15 C -0.038631 -0.030463 -0.041522 0.368988 -0.042057 -0.022687 16 C 0.368988 -0.041522 -0.030463 -0.038631 -0.022687 -0.042057 17 H -0.035044 0.005374 0.000921 0.001079 0.001485 -0.005694 18 H -0.030485 -0.004011 0.001854 0.001501 0.000262 0.004849 19 H 0.001079 0.000921 0.005374 -0.035044 -0.005694 0.001485 20 H 0.001501 0.001854 -0.004011 -0.030485 0.004849 0.000262 21 H 0.005246 -0.043590 0.368146 -0.041756 0.003359 -0.000165 22 H -0.041756 0.368146 -0.043590 0.005246 -0.000165 0.003359 23 H 0.371291 -0.034370 0.006101 -0.000213 0.005436 -0.038993 7 8 9 10 11 12 1 C -0.027908 0.001224 0.001428 0.000001 0.002287 -0.023243 2 C 0.001377 -0.000711 0.002253 -0.000080 -0.000889 0.004744 3 C 0.002253 -0.000711 0.001377 -0.000889 -0.000080 0.000987 4 C 0.001428 0.001224 -0.027908 0.002287 0.000001 0.001879 5 C -0.045294 -0.098885 0.296163 -0.084069 0.003603 -0.026796 6 C 0.296163 -0.098885 -0.045294 0.003603 -0.084069 0.341957 7 C 4.363941 0.227277 -0.023561 -0.000235 0.588590 -0.026297 8 O 0.227277 8.276685 0.227277 -0.056905 -0.056905 0.001170 9 C -0.023561 0.227277 4.363941 0.588590 -0.000235 0.003428 10 O -0.000235 -0.056905 0.588590 7.987827 -0.000017 -0.000062 11 O 0.588590 -0.056905 -0.000235 -0.000017 7.987827 -0.000811 12 H -0.026297 0.001170 0.003428 -0.000062 -0.000811 0.555563 13 H 0.003428 0.001170 -0.026297 -0.000811 -0.000062 -0.006822 14 H -0.000086 0.000113 -0.003085 0.004992 0.000001 -0.000132 15 C -0.000077 -0.000097 0.004278 0.000125 -0.000006 0.000282 16 C 0.004278 -0.000097 -0.000077 -0.000006 0.000125 -0.004923 17 H 0.000059 0.000001 -0.000013 0.000000 0.000001 0.004575 18 H -0.000100 0.000001 0.000010 0.000000 0.000000 0.000012 19 H -0.000013 0.000001 0.000059 0.000001 0.000000 -0.000474 20 H 0.000010 0.000001 -0.000100 0.000000 0.000000 0.000011 21 H -0.000020 -0.000012 0.000908 -0.000142 0.000000 0.000018 22 H 0.000908 -0.000012 -0.000020 0.000000 -0.000142 -0.000161 23 H -0.003085 0.000113 -0.000086 0.000001 0.004992 -0.002097 13 14 15 16 17 18 1 C 0.001879 -0.000213 -0.038631 0.368988 -0.035044 -0.030485 2 C 0.000987 0.006101 -0.030463 -0.041522 0.005374 -0.004011 3 C 0.004744 -0.034370 -0.041522 -0.030463 0.000921 0.001854 4 C -0.023243 0.371291 0.368988 -0.038631 0.001079 0.001501 5 C 0.341957 -0.038993 -0.042057 -0.022687 0.001485 0.000262 6 C -0.026796 0.005436 -0.022687 -0.042057 -0.005694 0.004849 7 C 0.003428 -0.000086 -0.000077 0.004278 0.000059 -0.000100 8 O 0.001170 0.000113 -0.000097 -0.000097 0.000001 0.000001 9 C -0.026297 -0.003085 0.004278 -0.000077 -0.000013 0.000010 10 O -0.000811 0.004992 0.000125 -0.000006 0.000000 0.000000 11 O -0.000062 0.000001 -0.000006 0.000125 0.000001 0.000000 12 H -0.006822 -0.000132 0.000282 -0.004923 0.004575 0.000012 13 H 0.555563 -0.002097 -0.004923 0.000282 -0.000474 0.000011 14 H -0.002097 0.578136 -0.034313 0.004982 -0.000138 -0.000127 15 C -0.004923 -0.034313 5.088686 0.346096 -0.033729 -0.031459 16 C 0.000282 0.004982 0.346096 5.088686 0.360426 0.370374 17 H -0.000474 -0.000138 -0.033729 0.360426 0.605825 -0.033743 18 H 0.000011 -0.000127 -0.031459 0.370374 -0.033743 0.579279 19 H 0.004575 -0.001979 0.360426 -0.033729 -0.008993 0.004217 20 H 0.000012 -0.002419 0.370374 -0.031459 0.004217 -0.010632 21 H -0.000161 -0.005512 0.003255 -0.000110 0.000018 -0.000017 22 H 0.000018 -0.000118 -0.000110 0.003255 -0.000163 0.000516 23 H -0.000132 0.000003 0.004982 -0.034313 -0.001979 -0.002419 19 20 21 22 23 1 C 0.001079 0.001501 0.005246 -0.041756 0.371291 2 C 0.000921 0.001854 -0.043590 0.368146 -0.034370 3 C 0.005374 -0.004011 0.368146 -0.043590 0.006101 4 C -0.035044 -0.030485 -0.041756 0.005246 -0.000213 5 C -0.005694 0.004849 0.003359 -0.000165 0.005436 6 C 0.001485 0.000262 -0.000165 0.003359 -0.038993 7 C -0.000013 0.000010 -0.000020 0.000908 -0.003085 8 O 0.000001 0.000001 -0.000012 -0.000012 0.000113 9 C 0.000059 -0.000100 0.000908 -0.000020 -0.000086 10 O 0.000001 0.000000 -0.000142 0.000000 0.000001 11 O 0.000000 0.000000 0.000000 -0.000142 0.004992 12 H -0.000474 0.000011 0.000018 -0.000161 -0.002097 13 H 0.004575 0.000012 -0.000161 0.000018 -0.000132 14 H -0.001979 -0.002419 -0.005512 -0.000118 0.000003 15 C 0.360426 0.370374 0.003255 -0.000110 0.004982 16 C -0.033729 -0.031459 -0.000110 0.003255 -0.034313 17 H -0.008993 0.004217 0.000018 -0.000163 -0.001979 18 H 0.004217 -0.010632 -0.000017 0.000516 -0.002419 19 H 0.605825 -0.033743 -0.000163 0.000018 -0.000138 20 H -0.033743 0.579279 0.000516 -0.000017 -0.000127 21 H -0.000163 0.000516 0.569461 -0.006401 -0.000118 22 H 0.000018 -0.000017 -0.006401 0.569461 -0.005512 23 H -0.000138 -0.000127 -0.000118 -0.005512 0.578136 Mulliken charges: 1 1 C -0.120199 2 C -0.127838 3 C -0.127838 4 C -0.120199 5 C -0.228835 6 C -0.228835 7 C 0.636964 8 O -0.423038 9 C 0.636964 10 O -0.444211 11 O -0.444211 12 H 0.177192 13 H 0.177192 14 H 0.152528 15 C -0.267418 16 C -0.267418 17 H 0.135989 18 H 0.150106 19 H 0.135989 20 H 0.150106 21 H 0.147241 22 H 0.147241 23 H 0.152528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032328 2 C 0.019403 3 C 0.019403 4 C 0.032328 5 C -0.051643 6 C -0.051643 7 C 0.636964 8 O -0.423038 9 C 0.636964 10 O -0.444211 11 O -0.444211 15 C 0.018677 16 C 0.018677 Electronic spatial extent (au): = 1840.4559 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5498 Y= -4.3380 Z= 0.0000 Tot= 4.6065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9741 YY= -81.9876 ZZ= -83.3058 XY= -2.4371 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1150 YY= -3.8984 ZZ= -5.2166 XY= -2.4371 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1096 YYY= -2.6948 ZZZ= -0.0000 XYY= -5.0376 XXY= 8.5448 XXZ= -0.0000 XZZ= -1.0949 YZZ= -22.3878 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.8793 YYYY= -1247.4401 ZZZZ= -842.3436 XXXY= 9.0315 XXXZ= 0.0000 YYYX= 0.7504 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -259.1637 XXZZ= -175.1615 YYZZ= -376.6696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.3410 N-N= 8.335252040365D+02 E-N=-3.094145566282D+03 KE= 6.070707246113D+02 Symmetry A' KE= 3.420262735360D+02 Symmetry A" KE= 2.650444510753D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017860348 0.001987043 0.001011821 2 6 -0.009889491 -0.000851587 0.011249523 3 6 -0.002113188 -0.000851587 0.014828629 4 6 0.010847544 0.001987042 0.014224859 5 6 0.013762677 0.000250045 -0.013634995 6 6 0.001406134 0.000250045 -0.019322193 7 6 -0.035925400 0.015377756 -0.012087582 8 8 -0.006632268 -0.032335131 0.014409890 9 6 0.032547161 0.015377755 0.019427465 10 8 -0.022713386 -0.003529510 -0.018862776 11 8 0.029100708 -0.003529510 0.004985078 12 1 -0.001365952 0.001976585 0.010015083 13 1 -0.006719097 0.001976585 0.007551255 14 1 -0.012020285 -0.002197097 -0.009248523 15 6 0.016684075 0.014683257 -0.003831079 16 6 -0.007940993 0.014683258 -0.015164965 17 1 -0.001686215 0.000131916 0.010891032 18 1 0.005308378 -0.011765049 -0.004278737 19 1 -0.007176176 0.000131916 0.008364233 20 1 -0.000202353 -0.011765049 -0.006815095 21 1 -0.001014904 0.000104207 -0.010663797 22 1 0.008760338 0.000104207 -0.006164663 23 1 0.014843040 -0.002197098 0.003115538 ------------------------------------------------------------------- Cartesian Forces: Max 0.035925400 RMS 0.012512138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027374462 RMS 0.005388404 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00356 0.00563 0.00928 0.00989 0.01206 Eigenvalues --- 0.01574 0.01684 0.01878 0.01909 0.02694 Eigenvalues --- 0.03005 0.03663 0.04111 0.04331 0.04347 Eigenvalues --- 0.04806 0.04959 0.05016 0.05184 0.05541 Eigenvalues --- 0.05866 0.06501 0.07571 0.07858 0.07859 Eigenvalues --- 0.08041 0.08192 0.08688 0.09391 0.10637 Eigenvalues --- 0.12153 0.16000 0.16000 0.16373 0.18676 Eigenvalues --- 0.21889 0.24258 0.24278 0.24974 0.24984 Eigenvalues --- 0.26294 0.26309 0.28077 0.28326 0.28403 Eigenvalues --- 0.29510 0.30567 0.30870 0.31890 0.31890 Eigenvalues --- 0.31921 0.31921 0.31970 0.31970 0.32074 Eigenvalues --- 0.32074 0.33387 0.33387 0.47653 0.50713 Eigenvalues --- 0.51310 0.97565 0.97565 RFO step: Lambda=-1.30648225D-02 EMin= 3.56154362D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02463959 RMS(Int)= 0.00091760 Iteration 2 RMS(Cart)= 0.00078538 RMS(Int)= 0.00045698 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00045698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045698 ClnCor: largest displacement from symmetrization is 8.96D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85298 0.00576 0.00000 0.01587 0.01593 2.86890 R2 2.91859 0.00311 0.00000 0.01096 0.01090 2.92949 R3 2.91474 0.00528 0.00000 0.01904 0.01905 2.93378 R4 2.11046 -0.01495 0.00000 -0.04503 -0.04503 2.06543 R5 2.53061 0.00162 0.00000 0.00042 0.00055 2.53116 R6 2.08377 -0.01069 0.00000 -0.03082 -0.03082 2.05295 R7 2.85298 0.00576 0.00000 0.01587 0.01593 2.86890 R8 2.08377 -0.01069 0.00000 -0.03082 -0.03082 2.05295 R9 2.91859 0.00311 0.00000 0.01096 0.01090 2.92949 R10 2.11046 -0.01495 0.00000 -0.04503 -0.04503 2.06543 R11 2.91474 0.00528 0.00000 0.01904 0.01905 2.93378 R12 2.89676 0.00583 0.00000 0.01588 0.01549 2.91225 R13 2.86112 0.00652 0.00000 0.01922 0.01917 2.88029 R14 2.10708 -0.01014 0.00000 -0.03037 -0.03037 2.07671 R15 2.86112 0.00652 0.00000 0.01922 0.01917 2.88029 R16 2.10708 -0.01014 0.00000 -0.03037 -0.03037 2.07671 R17 2.57366 0.01440 0.00000 0.02878 0.02897 2.60262 R18 2.29630 -0.02737 0.00000 -0.02769 -0.02769 2.26861 R19 2.57366 0.01440 0.00000 0.02878 0.02897 2.60262 R20 2.29630 -0.02737 0.00000 -0.02769 -0.02769 2.26861 R21 2.91260 0.00744 0.00000 0.02854 0.02857 2.94117 R22 2.10899 -0.01098 0.00000 -0.03300 -0.03300 2.07598 R23 2.10989 -0.01348 0.00000 -0.04057 -0.04057 2.06932 R24 2.10899 -0.01098 0.00000 -0.03300 -0.03300 2.07598 R25 2.10989 -0.01348 0.00000 -0.04057 -0.04057 2.06932 A1 1.86835 0.00074 0.00000 0.01181 0.01182 1.88017 A2 1.86205 0.00182 0.00000 0.01965 0.01974 1.88179 A3 1.94707 0.00048 0.00000 0.01141 0.01145 1.95853 A4 1.88064 -0.00130 0.00000 -0.01639 -0.01673 1.86391 A5 1.95176 -0.00141 0.00000 -0.02453 -0.02453 1.92723 A6 1.94923 -0.00021 0.00000 -0.00038 -0.00098 1.94825 A7 2.00215 -0.00005 0.00000 -0.00284 -0.00291 1.99924 A8 2.12561 -0.00063 0.00000 -0.00234 -0.00231 2.12330 A9 2.15542 0.00067 0.00000 0.00518 0.00522 2.16064 A10 2.00215 -0.00005 0.00000 -0.00284 -0.00291 1.99924 A11 2.15542 0.00067 0.00000 0.00518 0.00522 2.16064 A12 2.12561 -0.00063 0.00000 -0.00234 -0.00231 2.12330 A13 1.86835 0.00074 0.00000 0.01181 0.01182 1.88017 A14 1.94707 0.00048 0.00000 0.01141 0.01145 1.95853 A15 1.86205 0.00182 0.00000 0.01965 0.01974 1.88179 A16 1.95176 -0.00141 0.00000 -0.02453 -0.02453 1.92723 A17 1.88064 -0.00130 0.00000 -0.01639 -0.01673 1.86391 A18 1.94923 -0.00021 0.00000 -0.00038 -0.00098 1.94825 A19 1.92407 -0.00033 0.00000 -0.00447 -0.00442 1.91965 A20 1.98126 -0.00049 0.00000 -0.00052 -0.00040 1.98086 A21 1.92674 -0.00029 0.00000 -0.00433 -0.00413 1.92261 A22 1.81517 0.00011 0.00000 -0.00361 -0.00354 1.81163 A23 1.94997 0.00063 0.00000 0.00397 0.00361 1.95358 A24 1.86398 0.00042 0.00000 0.00962 0.00947 1.87345 A25 1.92407 -0.00033 0.00000 -0.00447 -0.00442 1.91965 A26 1.98126 -0.00049 0.00000 -0.00052 -0.00040 1.98086 A27 1.92674 -0.00029 0.00000 -0.00433 -0.00413 1.92261 A28 1.81517 0.00011 0.00000 -0.00361 -0.00354 1.81163 A29 1.94997 0.00063 0.00000 0.00397 0.00361 1.95358 A30 1.86398 0.00042 0.00000 0.00962 0.00947 1.87345 A31 1.90079 0.00494 0.00000 0.02058 0.02040 1.92119 A32 2.20161 0.01017 0.00000 0.03890 0.03797 2.23959 A33 2.17998 -0.01504 0.00000 -0.05696 -0.05780 2.12218 A34 1.96449 -0.01004 0.00000 -0.02989 -0.02960 1.93489 A35 1.90079 0.00494 0.00000 0.02058 0.02040 1.92119 A36 2.20161 0.01017 0.00000 0.03890 0.03797 2.23959 A37 2.17998 -0.01504 0.00000 -0.05696 -0.05780 2.12218 A38 1.92166 -0.00089 0.00000 -0.00779 -0.00778 1.91388 A39 1.91564 0.00019 0.00000 0.00022 0.00025 1.91588 A40 1.91047 -0.00080 0.00000 -0.00854 -0.00851 1.90197 A41 1.92863 0.00092 0.00000 0.00765 0.00751 1.93613 A42 1.92470 0.00111 0.00000 0.01303 0.01311 1.93781 A43 1.86183 -0.00052 0.00000 -0.00454 -0.00463 1.85720 A44 1.92166 -0.00089 0.00000 -0.00779 -0.00778 1.91388 A45 1.91564 0.00019 0.00000 0.00022 0.00025 1.91588 A46 1.91047 -0.00080 0.00000 -0.00854 -0.00851 1.90197 A47 1.92863 0.00092 0.00000 0.00765 0.00751 1.93613 A48 1.92470 0.00111 0.00000 0.01303 0.01311 1.93781 A49 1.86183 -0.00052 0.00000 -0.00454 -0.00463 1.85720 D1 1.00094 -0.00010 0.00000 -0.00116 -0.00119 0.99975 D2 -2.14141 0.00010 0.00000 -0.00019 -0.00023 -2.14164 D3 -1.00868 0.00017 0.00000 0.00263 0.00269 -1.00598 D4 2.13216 0.00037 0.00000 0.00361 0.00365 2.13581 D5 3.14137 -0.00106 0.00000 -0.01668 -0.01665 3.12472 D6 -0.00098 -0.00086 0.00000 -0.01570 -0.01569 -0.01667 D7 -0.95307 0.00023 0.00000 0.00153 0.00148 -0.95160 D8 1.07522 -0.00015 0.00000 -0.00631 -0.00614 1.06908 D9 -3.11583 -0.00015 0.00000 0.00260 0.00279 -3.11303 D10 1.04407 0.00207 0.00000 0.02213 0.02188 1.06595 D11 3.07236 0.00169 0.00000 0.01430 0.01426 3.08662 D12 -1.11868 0.00170 0.00000 0.02320 0.02319 -1.09549 D13 -3.09058 0.00001 0.00000 -0.00538 -0.00530 -3.09588 D14 -1.06229 -0.00037 0.00000 -0.01322 -0.01292 -1.07521 D15 1.02985 -0.00037 0.00000 -0.00431 -0.00398 1.02587 D16 0.95878 -0.00059 0.00000 -0.00457 -0.00451 0.95426 D17 3.08554 0.00010 0.00000 0.00006 -0.00005 3.08549 D18 -1.15975 -0.00088 0.00000 -0.01027 -0.01038 -1.17013 D19 -1.04255 -0.00171 0.00000 -0.01999 -0.01965 -1.06220 D20 1.08421 -0.00102 0.00000 -0.01537 -0.01519 1.06902 D21 3.12211 -0.00201 0.00000 -0.02569 -0.02551 3.09659 D22 3.09055 0.00108 0.00000 0.02222 0.02244 3.11299 D23 -1.06587 0.00177 0.00000 0.02684 0.02690 -1.03897 D24 0.97203 0.00079 0.00000 0.01652 0.01657 0.98860 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14082 0.00020 0.00000 0.00099 0.00098 -3.14139 D27 -3.14082 -0.00020 0.00000 -0.00099 -0.00098 3.14139 D28 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D29 -1.00094 0.00010 0.00000 0.00116 0.00119 -0.99975 D30 -3.14137 0.00106 0.00000 0.01668 0.01665 -3.12472 D31 1.00868 -0.00017 0.00000 -0.00263 -0.00269 1.00598 D32 2.14141 -0.00010 0.00000 0.00019 0.00023 2.14164 D33 0.00098 0.00086 0.00000 0.01570 0.01569 0.01667 D34 -2.13216 -0.00037 0.00000 -0.00361 -0.00365 -2.13581 D35 0.95307 -0.00023 0.00000 -0.00153 -0.00148 0.95160 D36 -1.07522 0.00015 0.00000 0.00631 0.00614 -1.06908 D37 3.11583 0.00015 0.00000 -0.00260 -0.00279 3.11303 D38 3.09058 -0.00001 0.00000 0.00538 0.00530 3.09588 D39 1.06229 0.00037 0.00000 0.01322 0.01292 1.07521 D40 -1.02985 0.00037 0.00000 0.00431 0.00398 -1.02587 D41 -1.04407 -0.00207 0.00000 -0.02213 -0.02188 -1.06595 D42 -3.07236 -0.00169 0.00000 -0.01430 -0.01426 -3.08662 D43 1.11868 -0.00170 0.00000 -0.02320 -0.02319 1.09549 D44 -0.95878 0.00059 0.00000 0.00457 0.00451 -0.95426 D45 -3.08554 -0.00010 0.00000 -0.00006 0.00005 -3.08549 D46 1.15975 0.00088 0.00000 0.01027 0.01038 1.17013 D47 1.04255 0.00171 0.00000 0.01999 0.01965 1.06220 D48 -1.08421 0.00102 0.00000 0.01537 0.01519 -1.06902 D49 -3.12211 0.00201 0.00000 0.02569 0.02551 -3.09659 D50 -3.09055 -0.00108 0.00000 -0.02222 -0.02244 -3.11299 D51 1.06587 -0.00177 0.00000 -0.02684 -0.02690 1.03897 D52 -0.97203 -0.00079 0.00000 -0.01652 -0.01657 -0.98860 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12971 0.00069 0.00000 0.00509 0.00484 -2.12487 D55 2.14925 -0.00016 0.00000 -0.00599 -0.00594 2.14331 D56 2.12971 -0.00069 0.00000 -0.00509 -0.00484 2.12487 D57 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D58 -2.00422 -0.00085 0.00000 -0.01108 -0.01078 -2.01500 D59 -2.14925 0.00016 0.00000 0.00599 0.00594 -2.14331 D60 2.00422 0.00085 0.00000 0.01108 0.01078 2.01500 D61 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.22174 -0.00013 0.00000 -0.01539 -0.01584 2.20590 D63 -0.87842 -0.00148 0.00000 -0.07918 -0.08014 -0.95856 D64 0.13037 0.00046 0.00000 -0.00735 -0.00799 0.12238 D65 -2.96979 -0.00090 0.00000 -0.07114 -0.07229 -3.04208 D66 -1.93399 -0.00050 0.00000 -0.01443 -0.01463 -1.94862 D67 1.24904 -0.00185 0.00000 -0.07821 -0.07893 1.17011 D68 -2.22174 0.00013 0.00000 0.01539 0.01584 -2.20590 D69 0.87842 0.00148 0.00000 0.07918 0.08014 0.95856 D70 -0.13037 -0.00046 0.00000 0.00735 0.00799 -0.12238 D71 2.96979 0.00090 0.00000 0.07114 0.07229 3.04208 D72 1.93399 0.00050 0.00000 0.01443 0.01463 1.94862 D73 -1.24904 0.00185 0.00000 0.07821 0.07893 -1.17011 D74 0.22921 -0.00095 0.00000 -0.01809 -0.01873 0.21048 D75 -2.87159 -0.00301 0.00000 -0.08368 -0.08059 -2.95217 D76 -0.22921 0.00095 0.00000 0.01809 0.01873 -0.21048 D77 2.87159 0.00301 0.00000 0.08368 0.08059 2.95217 D78 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.11903 -0.00025 0.00000 -0.00015 -0.00006 -2.11909 D80 2.11002 -0.00086 0.00000 -0.00728 -0.00725 2.10276 D81 2.11903 0.00025 0.00000 0.00015 0.00006 2.11909 D82 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D83 -2.05414 -0.00061 0.00000 -0.00713 -0.00719 -2.06133 D84 -2.11002 0.00086 0.00000 0.00728 0.00725 -2.10276 D85 2.05414 0.00061 0.00000 0.00713 0.00719 2.06133 D86 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027374 0.000450 NO RMS Force 0.005388 0.000300 NO Maximum Displacement 0.128585 0.001800 NO RMS Displacement 0.024709 0.001200 NO Predicted change in Energy=-7.151848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007102 0.013255 0.016246 2 6 0 -0.011514 0.014980 1.534397 3 6 0 1.205229 0.014980 2.094413 4 6 0 2.355553 0.013255 1.103676 5 6 0 2.191682 -1.230029 0.192320 6 6 0 0.791747 -1.230029 -0.452012 7 6 0 0.182110 -2.550783 0.003058 8 8 0 1.126753 -3.304973 0.663105 9 6 0 2.242510 -2.550783 0.951373 10 8 0 3.101420 -2.954087 1.686774 11 8 0 -0.935127 -2.954087 -0.171079 12 1 0 0.844979 -1.254709 -1.549392 13 1 0 2.990636 -1.254709 -0.561836 14 1 0 3.328889 -0.003759 1.600593 15 6 0 2.199885 1.260773 0.192798 16 6 0 0.786049 1.260773 -0.457932 17 1 0 0.858518 1.260517 -1.554103 18 1 0 0.227884 2.162476 -0.185011 19 1 0 2.985408 1.260517 -0.575185 20 1 0 2.355597 2.162476 0.794286 21 1 0 1.376690 0.015921 3.167171 22 1 0 -0.937901 0.015921 2.101862 23 1 0 -1.017606 -0.003759 -0.399916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518159 0.000000 3 C 2.405936 1.339433 0.000000 4 C 2.600893 2.405936 1.518159 0.000000 5 C 2.532076 2.864488 2.478123 1.550220 0.000000 6 C 1.550220 2.478123 2.864488 2.532076 1.541097 7 C 2.571044 2.994266 3.464632 3.536878 2.412176 8 O 3.565767 3.616198 3.616198 3.565767 2.379308 9 C 3.536878 3.464632 2.994266 2.571044 1.524184 10 O 4.610716 4.304525 3.546416 3.114714 2.456297 11 O 3.114714 3.546416 4.304525 4.610716 3.589063 12 H 2.187463 3.443173 3.875462 3.305804 2.201767 13 H 3.305804 3.875462 3.443173 2.187463 1.098948 14 H 3.693140 3.341111 2.180398 1.092977 2.186369 15 C 2.541311 2.870919 2.481427 1.552492 2.490815 16 C 1.552492 2.481427 2.870919 2.541311 2.933040 17 H 2.184251 3.441969 3.870819 3.295537 3.321165 18 H 2.171375 2.761415 3.280658 3.287376 3.938016 19 H 3.295537 3.870819 3.441969 2.184251 2.724313 20 H 3.287376 3.280658 2.761415 2.171375 3.449394 21 H 3.441398 2.143143 1.086375 2.283898 3.326612 22 H 2.283898 1.086375 2.143143 3.441398 3.872084 23 H 1.092977 2.180398 3.341111 3.693140 3.486260 6 7 8 9 10 6 C 0.000000 7 C 1.524184 0.000000 8 O 2.379308 1.377249 0.000000 9 C 2.412176 2.268160 1.377249 0.000000 10 O 3.589063 3.394102 2.251740 1.200498 0.000000 11 O 2.456297 1.200498 2.251740 3.394102 4.443572 12 H 1.098948 2.128216 3.029542 3.144317 4.295601 13 H 2.201767 3.144317 3.029542 2.128216 2.820711 14 H 3.486260 4.352202 4.077536 2.844123 2.960339 15 C 2.933040 4.316871 4.713686 3.886542 4.561773 16 C 2.490815 3.886542 4.713686 4.316871 5.265525 17 H 2.724313 4.172324 5.082486 4.766430 5.770337 18 H 3.449394 4.717231 5.605378 5.250228 6.159546 19 H 3.321165 4.766430 5.082486 4.172324 4.784643 20 H 3.938016 5.250228 5.605378 4.717231 5.247095 21 H 3.872084 4.245775 4.166672 3.499625 3.739950 22 H 3.326612 3.499625 4.166672 4.245775 5.030842 23 H 2.186369 2.844123 4.077536 4.352202 5.479515 11 12 13 14 15 11 O 0.000000 12 H 2.820711 0.000000 13 H 4.295601 2.362014 0.000000 14 H 5.479515 4.202034 2.520990 0.000000 15 C 5.265525 3.346438 2.742700 2.203537 0.000000 16 C 4.561773 2.742700 3.346438 3.507506 1.556401 17 H 4.784643 2.515267 3.443382 4.201575 2.202482 18 H 5.247095 3.730884 4.410436 4.182964 2.201045 19 H 5.770337 3.443382 2.515267 2.539761 1.098564 20 H 6.159546 4.410436 3.730884 2.507988 1.095036 21 H 5.030842 4.913572 4.257325 2.503125 3.327792 22 H 3.739950 4.257325 4.913572 4.296179 3.878129 23 H 2.960339 2.520990 4.202034 4.784773 3.507506 16 17 18 19 20 16 C 0.000000 17 H 1.098564 0.000000 18 H 1.095036 1.756599 0.000000 19 H 2.202482 2.341355 2.927406 0.000000 20 H 2.201045 2.927406 2.342261 1.756599 0.000000 21 H 3.878129 4.909985 4.143016 4.259368 3.346123 22 H 3.327792 4.259368 3.346123 4.909985 4.143016 23 H 2.203537 2.539761 2.507988 4.201575 4.182964 21 22 23 21 H 0.000000 22 H 2.547983 0.000000 23 H 4.296179 2.503125 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088533 -1.065499 -1.300446 2 6 0 1.466330 -0.972440 -0.669717 3 6 0 1.466330 -0.972440 0.669717 4 6 0 0.088533 -1.065499 1.300446 5 6 0 -0.754372 0.122735 0.770549 6 6 0 -0.754372 0.122735 -0.770549 7 6 0 -0.178322 1.486241 -1.134080 8 8 0 -0.025934 2.252697 -0.000000 9 6 0 -0.178322 1.486241 1.134080 10 8 0 0.102198 1.909797 2.221786 11 8 0 0.102198 1.909797 -2.221786 12 1 0 -1.772781 0.077410 -1.181007 13 1 0 -1.772781 0.077410 1.181007 14 1 0 0.131710 -1.045474 2.392386 15 6 0 -0.586406 -2.362399 0.778200 16 6 0 -0.586406 -2.362399 -0.778200 17 1 0 -1.610067 -2.432567 -1.170677 18 1 0 -0.044363 -3.228943 -1.171131 19 1 0 -1.610067 -2.432567 1.170677 20 1 0 -0.044363 -3.228943 1.171131 21 1 0 2.367074 -0.911416 1.273991 22 1 0 2.367074 -0.911416 -1.273991 23 1 0 0.131710 -1.045474 -2.392386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967896 0.8891738 0.6625495 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.6990586808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 8.70D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610388/Gau-4329.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999922 -0.000000 0.000000 0.012530 Ang= 1.44 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (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") 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) = -612.756974178 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774807 0.000647486 0.003922379 2 6 0.000473527 -0.000183448 -0.000767301 3 6 0.000274869 -0.000183448 -0.000858735 4 6 -0.001825143 0.000647486 0.003899211 5 6 -0.000114901 -0.002505860 -0.002236650 6 6 0.001773697 -0.002505860 -0.001367408 7 6 -0.011140985 0.001974343 -0.009066535 8 8 -0.002860413 -0.004035562 0.006214802 9 6 0.014132917 0.001974342 0.002565982 10 8 -0.002440563 0.001095420 -0.002344938 11 8 0.003368532 0.001095420 0.000328745 12 1 -0.001255446 0.000541977 0.001331141 13 1 -0.000194615 0.000541977 0.001819398 14 1 0.000100585 -0.000450765 -0.000773890 15 6 0.001663847 0.001900827 -0.001161698 16 6 -0.000199713 0.001900827 -0.002019416 17 1 0.000136285 -0.000744216 0.000896583 18 1 0.000501453 -0.000362718 0.000528788 19 1 -0.000769686 -0.000744216 0.000479603 20 1 -0.000727808 -0.000362718 -0.000036989 21 1 0.000561878 0.000104735 -0.000209972 22 1 -0.000205942 0.000104735 -0.000563367 23 1 0.000522430 -0.000450765 -0.000579733 ------------------------------------------------------------------- Cartesian Forces: Max 0.014132917 RMS 0.002949395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007728117 RMS 0.001208009 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.13D-03 DEPred=-7.15D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3030D-01 Trust test= 9.98D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00570 0.00947 0.00984 0.01210 Eigenvalues --- 0.01452 0.01673 0.01879 0.01934 0.02730 Eigenvalues --- 0.03040 0.03657 0.04145 0.04410 0.04486 Eigenvalues --- 0.04791 0.04923 0.04975 0.05052 0.05556 Eigenvalues --- 0.05815 0.06496 0.07490 0.07803 0.07824 Eigenvalues --- 0.08051 0.08125 0.08701 0.09403 0.10530 Eigenvalues --- 0.12148 0.15968 0.16000 0.16383 0.18678 Eigenvalues --- 0.21882 0.23945 0.24269 0.24993 0.26256 Eigenvalues --- 0.26290 0.26315 0.27965 0.28257 0.28420 Eigenvalues --- 0.29518 0.30626 0.30815 0.31518 0.31890 Eigenvalues --- 0.31911 0.31921 0.31970 0.31989 0.32074 Eigenvalues --- 0.32415 0.33387 0.33505 0.45837 0.50668 Eigenvalues --- 0.51295 0.95122 0.97565 RFO step: Lambda=-1.89772841D-03 EMin= 3.56765447D-03 Quartic linear search produced a step of 0.08966. Iteration 1 RMS(Cart)= 0.01483560 RMS(Int)= 0.00100048 Iteration 2 RMS(Cart)= 0.00076130 RMS(Int)= 0.00042743 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00042743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042743 ClnCor: largest displacement from symmetrization is 9.37D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86890 -0.00108 0.00143 -0.00399 -0.00260 2.86630 R2 2.92949 0.00140 0.00098 0.00641 0.00736 2.93685 R3 2.93378 0.00088 0.00171 0.00492 0.00669 2.94047 R4 2.06543 -0.00026 -0.00404 -0.00327 -0.00731 2.05812 R5 2.53116 0.00061 0.00005 -0.00029 -0.00034 2.53082 R6 2.05295 -0.00012 -0.00276 -0.00204 -0.00480 2.04815 R7 2.86890 -0.00108 0.00143 -0.00399 -0.00260 2.86630 R8 2.05295 -0.00012 -0.00276 -0.00204 -0.00480 2.04815 R9 2.92949 0.00140 0.00098 0.00641 0.00736 2.93685 R10 2.06543 -0.00026 -0.00404 -0.00327 -0.00731 2.05812 R11 2.93378 0.00088 0.00171 0.00492 0.00669 2.94047 R12 2.91225 0.00261 0.00139 0.00608 0.00746 2.91972 R13 2.88029 -0.00068 0.00172 -0.00265 -0.00091 2.87938 R14 2.07671 -0.00140 -0.00272 -0.00635 -0.00907 2.06764 R15 2.88029 -0.00068 0.00172 -0.00265 -0.00091 2.87938 R16 2.07671 -0.00140 -0.00272 -0.00635 -0.00907 2.06764 R17 2.60262 0.00773 0.00260 0.02018 0.02270 2.62533 R18 2.26861 -0.00355 -0.00248 -0.00552 -0.00800 2.26061 R19 2.60262 0.00773 0.00260 0.02018 0.02270 2.62533 R20 2.26861 -0.00355 -0.00248 -0.00552 -0.00800 2.26061 R21 2.94117 -0.00049 0.00256 0.00129 0.00405 2.94522 R22 2.07598 -0.00088 -0.00296 -0.00475 -0.00771 2.06827 R23 2.06932 -0.00042 -0.00364 -0.00360 -0.00724 2.06208 R24 2.07598 -0.00088 -0.00296 -0.00475 -0.00771 2.06827 R25 2.06932 -0.00042 -0.00364 -0.00360 -0.00724 2.06208 A1 1.88017 0.00010 0.00106 0.00409 0.00527 1.88544 A2 1.88179 -0.00004 0.00177 0.00460 0.00637 1.88816 A3 1.95853 0.00047 0.00103 0.00486 0.00582 1.96435 A4 1.86391 0.00028 -0.00150 -0.00325 -0.00497 1.85894 A5 1.92723 -0.00059 -0.00220 -0.00861 -0.01081 1.91642 A6 1.94825 -0.00021 -0.00009 -0.00162 -0.00174 1.94651 A7 1.99924 0.00016 -0.00026 -0.00049 -0.00072 1.99852 A8 2.12330 -0.00068 -0.00021 -0.00399 -0.00422 2.11909 A9 2.16064 0.00053 0.00047 0.00448 0.00494 2.16557 A10 1.99924 0.00016 -0.00026 -0.00049 -0.00072 1.99852 A11 2.16064 0.00053 0.00047 0.00448 0.00494 2.16557 A12 2.12330 -0.00068 -0.00021 -0.00399 -0.00422 2.11909 A13 1.88017 0.00010 0.00106 0.00409 0.00527 1.88544 A14 1.95853 0.00047 0.00103 0.00486 0.00582 1.96435 A15 1.88179 -0.00004 0.00177 0.00460 0.00637 1.88816 A16 1.92723 -0.00059 -0.00220 -0.00861 -0.01081 1.91642 A17 1.86391 0.00028 -0.00150 -0.00325 -0.00497 1.85894 A18 1.94825 -0.00021 -0.00009 -0.00162 -0.00174 1.94651 A19 1.91965 -0.00055 -0.00040 -0.00302 -0.00340 1.91625 A20 1.98086 -0.00146 -0.00004 -0.00832 -0.00795 1.97291 A21 1.92261 0.00034 -0.00037 -0.00632 -0.00684 1.91577 A22 1.81163 0.00204 -0.00032 0.00995 0.00900 1.82063 A23 1.95358 0.00004 0.00032 0.00900 0.00951 1.96308 A24 1.87345 -0.00036 0.00085 -0.00012 0.00075 1.87420 A25 1.91965 -0.00055 -0.00040 -0.00302 -0.00340 1.91625 A26 1.98086 -0.00146 -0.00004 -0.00832 -0.00795 1.97291 A27 1.92261 0.00034 -0.00037 -0.00632 -0.00684 1.91577 A28 1.81163 0.00204 -0.00032 0.00995 0.00900 1.82063 A29 1.95358 0.00004 0.00032 0.00900 0.00951 1.96308 A30 1.87345 -0.00036 0.00085 -0.00012 0.00075 1.87420 A31 1.92119 -0.00219 0.00183 -0.00411 -0.00529 1.91590 A32 2.23959 0.00112 0.00340 0.00566 0.00830 2.24789 A33 2.12218 0.00109 -0.00518 0.00055 -0.00534 2.11684 A34 1.93489 0.00067 -0.00265 0.01845 0.01345 1.94834 A35 1.92119 -0.00219 0.00183 -0.00411 -0.00529 1.91590 A36 2.23959 0.00112 0.00340 0.00566 0.00830 2.24789 A37 2.12218 0.00109 -0.00518 0.00055 -0.00534 2.11684 A38 1.91388 0.00008 -0.00070 -0.00195 -0.00268 1.91120 A39 1.91588 -0.00033 0.00002 -0.00379 -0.00377 1.91212 A40 1.90197 0.00015 -0.00076 0.00113 0.00038 1.90235 A41 1.93613 0.00011 0.00067 -0.00022 0.00046 1.93659 A42 1.93781 -0.00039 0.00118 -0.00239 -0.00122 1.93659 A43 1.85720 0.00039 -0.00042 0.00742 0.00699 1.86420 A44 1.91388 0.00008 -0.00070 -0.00195 -0.00268 1.91120 A45 1.91588 -0.00033 0.00002 -0.00379 -0.00377 1.91212 A46 1.90197 0.00015 -0.00076 0.00113 0.00038 1.90235 A47 1.93613 0.00011 0.00067 -0.00022 0.00046 1.93659 A48 1.93781 -0.00039 0.00118 -0.00239 -0.00122 1.93659 A49 1.85720 0.00039 -0.00042 0.00742 0.00699 1.86420 D1 0.99975 0.00053 -0.00011 0.00116 0.00093 1.00068 D2 -2.14164 0.00027 -0.00002 -0.00184 -0.00193 -2.14357 D3 -1.00598 0.00018 0.00024 0.00058 0.00082 -1.00516 D4 2.13581 -0.00008 0.00033 -0.00242 -0.00203 2.13377 D5 3.12472 0.00016 -0.00149 -0.00377 -0.00535 3.11938 D6 -0.01667 -0.00010 -0.00141 -0.00677 -0.00820 -0.02487 D7 -0.95160 -0.00010 0.00013 0.00018 0.00043 -0.95117 D8 1.06908 0.00120 -0.00055 0.00553 0.00459 1.07367 D9 -3.11303 -0.00001 0.00025 -0.00483 -0.00461 -3.11764 D10 1.06595 0.00004 0.00196 0.00587 0.00789 1.07383 D11 3.08662 0.00134 0.00128 0.01123 0.01205 3.09867 D12 -1.09549 0.00014 0.00208 0.00087 0.00285 -1.09264 D13 -3.09588 -0.00038 -0.00048 -0.00314 -0.00343 -3.09931 D14 -1.07521 0.00092 -0.00116 0.00222 0.00073 -1.07448 D15 1.02587 -0.00028 -0.00036 -0.00814 -0.00847 1.01740 D16 0.95426 -0.00022 -0.00040 -0.00119 -0.00161 0.95265 D17 3.08549 -0.00024 -0.00000 -0.00518 -0.00518 3.08031 D18 -1.17013 0.00012 -0.00093 0.00226 0.00132 -1.16880 D19 -1.06220 -0.00045 -0.00176 -0.00654 -0.00832 -1.07052 D20 1.06902 -0.00048 -0.00136 -0.01054 -0.01189 1.05713 D21 3.09659 -0.00012 -0.00229 -0.00310 -0.00539 3.09120 D22 3.11299 0.00021 0.00201 0.00704 0.00902 3.12201 D23 -1.03897 0.00019 0.00241 0.00305 0.00545 -1.03352 D24 0.98860 0.00055 0.00149 0.01049 0.01196 1.00055 D25 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D26 -3.14139 -0.00027 0.00009 -0.00307 -0.00294 3.13886 D27 3.14139 0.00027 -0.00009 0.00307 0.00294 -3.13886 D28 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D29 -0.99975 -0.00053 0.00011 -0.00116 -0.00093 -1.00068 D30 -3.12472 -0.00016 0.00149 0.00377 0.00535 -3.11938 D31 1.00598 -0.00018 -0.00024 -0.00058 -0.00082 1.00516 D32 2.14164 -0.00027 0.00002 0.00184 0.00193 2.14357 D33 0.01667 0.00010 0.00141 0.00677 0.00820 0.02487 D34 -2.13581 0.00008 -0.00033 0.00242 0.00203 -2.13377 D35 0.95160 0.00010 -0.00013 -0.00018 -0.00043 0.95117 D36 -1.06908 -0.00120 0.00055 -0.00553 -0.00459 -1.07367 D37 3.11303 0.00001 -0.00025 0.00483 0.00461 3.11764 D38 3.09588 0.00038 0.00048 0.00314 0.00343 3.09931 D39 1.07521 -0.00092 0.00116 -0.00222 -0.00073 1.07448 D40 -1.02587 0.00028 0.00036 0.00814 0.00847 -1.01740 D41 -1.06595 -0.00004 -0.00196 -0.00587 -0.00789 -1.07383 D42 -3.08662 -0.00134 -0.00128 -0.01123 -0.01205 -3.09867 D43 1.09549 -0.00014 -0.00208 -0.00087 -0.00285 1.09264 D44 -0.95426 0.00022 0.00040 0.00119 0.00161 -0.95265 D45 -3.08549 0.00024 0.00000 0.00518 0.00518 -3.08031 D46 1.17013 -0.00012 0.00093 -0.00226 -0.00132 1.16880 D47 1.06220 0.00045 0.00176 0.00654 0.00832 1.07052 D48 -1.06902 0.00048 0.00136 0.01054 0.01189 -1.05713 D49 -3.09659 0.00012 0.00229 0.00310 0.00539 -3.09120 D50 -3.11299 -0.00021 -0.00201 -0.00704 -0.00902 -3.12201 D51 1.03897 -0.00019 -0.00241 -0.00305 -0.00545 1.03352 D52 -0.98860 -0.00055 -0.00149 -0.01049 -0.01196 -1.00055 D53 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -2.12487 0.00082 0.00043 0.00562 0.00594 -2.11893 D55 2.14331 0.00007 -0.00053 -0.00402 -0.00463 2.13868 D56 2.12487 -0.00082 -0.00043 -0.00562 -0.00594 2.11893 D57 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D58 -2.01500 -0.00075 -0.00097 -0.00963 -0.01057 -2.02558 D59 -2.14331 -0.00007 0.00053 0.00402 0.00463 -2.13868 D60 2.01500 0.00075 0.00097 0.00963 0.01057 2.02558 D61 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 2.20590 -0.00115 -0.00142 -0.07786 -0.07930 2.12661 D63 -0.95856 0.00022 -0.00719 0.02791 0.02074 -0.93782 D64 0.12238 -0.00102 -0.00072 -0.07615 -0.07669 0.04569 D65 -3.04208 0.00036 -0.00648 0.02961 0.02335 -3.01874 D66 -1.94862 -0.00191 -0.00131 -0.09124 -0.09239 -2.04101 D67 1.17011 -0.00053 -0.00708 0.01452 0.00764 1.17775 D68 -2.20590 0.00115 0.00142 0.07786 0.07930 -2.12661 D69 0.95856 -0.00022 0.00719 -0.02791 -0.02074 0.93782 D70 -0.12238 0.00102 0.00072 0.07615 0.07669 -0.04569 D71 3.04208 -0.00036 0.00648 -0.02961 -0.02335 3.01874 D72 1.94862 0.00191 0.00131 0.09124 0.09239 2.04101 D73 -1.17011 0.00053 0.00708 -0.01452 -0.00764 -1.17775 D74 0.21048 -0.00177 -0.00168 -0.12995 -0.13163 0.07885 D75 -2.95217 -0.00050 -0.00723 -0.03245 -0.04021 -2.99238 D76 -0.21048 0.00177 0.00168 0.12995 0.13163 -0.07885 D77 2.95217 0.00050 0.00723 0.03245 0.04021 2.99238 D78 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D79 -2.11909 0.00029 -0.00001 0.00620 0.00619 -2.11290 D80 2.10276 -0.00001 -0.00065 -0.00139 -0.00206 2.10071 D81 2.11909 -0.00029 0.00001 -0.00620 -0.00619 2.11290 D82 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D83 -2.06133 -0.00030 -0.00065 -0.00759 -0.00824 -2.06958 D84 -2.10276 0.00001 0.00065 0.00139 0.00206 -2.10071 D85 2.06133 0.00030 0.00065 0.00759 0.00824 2.06958 D86 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007728 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.126174 0.001800 NO RMS Displacement 0.014785 0.001200 NO Predicted change in Energy=-1.090875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006603 0.010454 0.019134 2 6 0 -0.012103 0.004837 1.535894 3 6 0 1.204475 0.004837 2.095834 4 6 0 2.353034 0.010454 1.105176 5 6 0 2.198398 -1.230489 0.182453 6 6 0 0.794875 -1.230489 -0.463530 7 6 0 0.175721 -2.549958 -0.019335 8 8 0 1.096022 -3.272304 0.729874 9 6 0 2.263675 -2.549959 0.941663 10 8 0 3.110485 -2.943269 1.689503 11 8 0 -0.943095 -2.943269 -0.176190 12 1 0 0.837581 -1.241071 -1.556792 13 1 0 3.001067 -1.241071 -0.561030 14 1 0 3.326125 -0.012041 1.593796 15 6 0 2.201119 1.261655 0.192678 16 6 0 0.785338 1.261655 -0.458947 17 1 0 0.857024 1.254606 -1.551056 18 1 0 0.229563 2.159859 -0.184951 19 1 0 2.984065 1.254606 -0.572068 20 1 0 2.354459 2.159859 0.793049 21 1 0 1.380814 0.003639 3.165227 22 1 0 -0.939106 0.003639 2.097465 23 1 0 -1.010645 -0.012041 -0.402238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516780 0.000000 3 C 2.404043 1.339251 0.000000 4 C 2.597571 2.404043 1.516780 0.000000 5 C 2.535476 2.871262 2.484942 1.554114 0.000000 6 C 1.554114 2.484942 2.871262 2.535476 1.545047 7 C 2.567184 2.996830 3.472643 3.544140 2.423415 8 O 3.535171 3.552079 3.552079 3.535171 2.384096 9 C 3.544140 3.472643 2.996830 2.567184 1.523700 10 O 4.607694 4.297147 3.534021 3.104778 2.456974 11 O 3.104778 3.534021 4.297147 4.607694 3.596000 12 H 2.182316 3.440778 3.876670 3.308925 2.208371 13 H 3.308925 3.876670 3.440778 2.182316 1.094147 14 H 3.686074 3.338773 2.180304 1.089110 2.179053 15 C 2.543552 2.877876 2.488955 1.556032 2.492166 16 C 1.556032 2.488955 2.877876 2.543552 2.935798 17 H 2.181574 3.441884 3.870717 3.292648 3.313613 18 H 2.171951 2.768363 3.285812 3.285347 3.937735 19 H 3.292648 3.870717 3.441884 2.181574 2.713350 20 H 3.285347 3.285812 2.768363 2.171951 3.448426 21 H 3.438440 2.143582 1.083835 2.277952 3.329933 22 H 2.277952 1.083835 2.143582 3.438440 3.877405 23 H 1.089110 2.180304 3.338773 3.686074 3.482015 6 7 8 9 10 6 C 0.000000 7 C 1.523700 0.000000 8 O 2.384096 1.389263 0.000000 9 C 2.423415 2.298492 1.389263 0.000000 10 O 3.596000 3.418722 2.255485 1.196263 0.000000 11 O 2.456974 1.196263 2.255485 3.418722 4.462323 12 H 1.094147 2.124858 3.069453 3.160570 4.313003 13 H 2.208371 3.160570 3.069453 2.124858 2.823889 14 H 3.482015 4.355257 4.043394 2.827561 2.940707 15 C 2.935798 4.321525 4.697510 3.885008 4.555087 16 C 2.492166 3.885008 4.697510 4.321525 5.263414 17 H 2.713350 4.157530 5.074710 4.760990 5.762071 18 H 3.448426 4.713036 5.576384 5.252547 6.152659 19 H 3.313613 4.760990 5.074710 4.157530 4.769994 20 H 3.937735 5.252547 5.576384 4.713036 5.236136 21 H 3.877405 4.256118 4.091926 3.499220 3.722068 22 H 3.329933 3.499220 4.091926 4.256118 5.024927 23 H 2.179053 2.827561 4.043394 4.355257 5.472768 11 12 13 14 15 11 O 0.000000 12 H 2.823889 0.000000 13 H 4.313003 2.381641 0.000000 14 H 5.472768 4.198757 2.501889 0.000000 15 C 5.263414 3.344176 2.733428 2.202515 0.000000 16 C 4.555087 2.733428 3.344176 3.505945 1.558541 17 H 4.769994 2.495759 3.435910 4.194156 2.201647 18 H 5.236136 3.717252 4.403294 4.179688 2.199184 19 H 5.762071 3.435910 2.495759 2.532265 1.094482 20 H 6.152659 4.403294 3.717252 2.510474 1.091206 21 H 5.024927 4.913437 4.249648 2.500775 3.330398 22 H 3.722068 4.249648 4.913437 4.294895 3.882246 23 H 2.940707 2.501889 4.198757 4.774068 3.505945 16 17 18 19 20 16 C 0.000000 17 H 1.094482 0.000000 18 H 1.091206 1.754832 0.000000 19 H 2.201647 2.341521 2.925171 0.000000 20 H 2.199184 2.925171 2.339160 1.754832 0.000000 21 H 3.882246 4.907403 4.147091 4.254728 3.350298 22 H 3.330398 4.254728 3.350298 4.907403 4.147091 23 H 2.202515 2.532265 2.510474 4.194156 4.179688 21 22 23 21 H 0.000000 22 H 2.553850 0.000000 23 H 4.294895 2.500775 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095020 -1.059316 -1.298785 2 6 0 1.470817 -0.949945 -0.669625 3 6 0 1.470817 -0.949945 0.669625 4 6 0 0.095020 -1.059316 1.298785 5 6 0 -0.769645 0.119951 0.772523 6 6 0 -0.769645 0.119951 -0.772523 7 6 0 -0.208354 1.485489 -1.149246 8 8 0 0.032302 2.228032 0.000000 9 6 0 -0.208354 1.485489 1.149246 10 8 0 0.086441 1.902144 2.231161 11 8 0 0.086441 1.902144 -2.231161 12 1 0 -1.778555 0.054490 -1.190820 13 1 0 -1.778555 0.054490 1.190820 14 1 0 0.130238 -1.034102 2.387034 15 6 0 -0.574137 -2.364525 0.779271 16 6 0 -0.574137 -2.364525 -0.779271 17 1 0 -1.593820 -2.434342 -1.170761 18 1 0 -0.026698 -3.224001 -1.169580 19 1 0 -1.593820 -2.434342 1.170761 20 1 0 -0.026698 -3.224001 1.169580 21 1 0 2.365896 -0.881254 1.276925 22 1 0 2.365896 -0.881254 -1.276925 23 1 0 0.130238 -1.034102 -2.387034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873756 0.8945422 0.6642104 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.5121402166 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 8.76D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610388/Gau-4329.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000000 0.000000 -0.002124 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (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") 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) = -612.757479550 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001203071 0.000221311 0.002728618 2 6 0.001733853 0.000404442 -0.002065165 3 6 0.000441032 0.000404442 -0.002660196 4 6 -0.002855129 0.000221311 0.000860799 5 6 -0.001459555 -0.003685162 -0.003319407 6 6 0.003470708 -0.003685162 -0.001050214 7 6 -0.000356390 0.005491439 0.007777718 8 8 0.000905460 -0.002188843 -0.001967287 9 6 -0.005676191 0.005491439 0.005329236 10 8 0.004116880 -0.002085798 -0.001793006 11 8 -0.001315589 -0.002085797 -0.004293344 12 1 0.000074594 0.001167191 -0.001614627 13 1 0.001177962 0.001167191 -0.001106793 14 1 0.002067754 0.000020339 0.001057390 15 6 -0.001938630 -0.001712930 -0.000074464 16 6 0.001317421 -0.001712930 0.001424160 17 1 0.000211290 -0.000287108 -0.001505442 18 1 -0.000838930 0.001605401 0.000843781 19 1 0.001006119 -0.000287108 -0.001139616 20 1 -0.000095310 0.001605401 0.001186038 21 1 0.000373428 -0.000044706 0.001544147 22 1 -0.001415812 -0.000044706 0.000720635 23 1 -0.002148036 0.000020339 -0.000882962 ------------------------------------------------------------------- Cartesian Forces: Max 0.007777718 RMS 0.002335085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479491 RMS 0.000815521 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.05D-04 DEPred=-1.09D-03 R= 4.63D-01 Trust test= 4.63D-01 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00574 0.00702 0.00951 0.01215 Eigenvalues --- 0.01671 0.01886 0.01951 0.02685 0.02935 Eigenvalues --- 0.03067 0.03665 0.04181 0.04422 0.04446 Eigenvalues --- 0.04812 0.04929 0.04944 0.05032 0.05513 Eigenvalues --- 0.05760 0.06464 0.07483 0.07764 0.07785 Eigenvalues --- 0.08107 0.08139 0.08852 0.09292 0.10502 Eigenvalues --- 0.12091 0.15909 0.16000 0.16336 0.18671 Eigenvalues --- 0.21365 0.24249 0.24288 0.24922 0.26230 Eigenvalues --- 0.26293 0.26487 0.27665 0.28367 0.28425 Eigenvalues --- 0.29626 0.30617 0.30913 0.31881 0.31890 Eigenvalues --- 0.31921 0.31933 0.31970 0.32057 0.32074 Eigenvalues --- 0.33058 0.33387 0.35548 0.43146 0.50862 Eigenvalues --- 0.51242 0.96108 0.97565 RFO step: Lambda=-1.51598023D-03 EMin= 3.56094496D-03 Quartic linear search produced a step of -0.33064. Iteration 1 RMS(Cart)= 0.02103987 RMS(Int)= 0.00114768 Iteration 2 RMS(Cart)= 0.00103937 RMS(Int)= 0.00039296 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00039296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039296 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86630 -0.00131 0.00086 -0.00550 -0.00459 2.86170 R2 2.93685 0.00084 -0.00243 0.00961 0.00720 2.94405 R3 2.94047 -0.00054 -0.00221 0.00589 0.00363 2.94410 R4 2.05812 0.00232 0.00242 -0.00300 -0.00058 2.05754 R5 2.53082 0.00010 0.00011 -0.00042 -0.00021 2.53061 R6 2.04815 0.00158 0.00159 -0.00200 -0.00041 2.04774 R7 2.86630 -0.00131 0.00086 -0.00550 -0.00459 2.86170 R8 2.04815 0.00158 0.00159 -0.00200 -0.00041 2.04774 R9 2.93685 0.00084 -0.00243 0.00961 0.00720 2.94405 R10 2.05812 0.00232 0.00242 -0.00300 -0.00058 2.05754 R11 2.94047 -0.00054 -0.00221 0.00589 0.00363 2.94410 R12 2.91972 -0.00223 -0.00247 0.00348 0.00105 2.92076 R13 2.87938 -0.00091 0.00030 -0.00261 -0.00232 2.87706 R14 2.06764 0.00160 0.00300 -0.00624 -0.00324 2.06439 R15 2.87938 -0.00091 0.00030 -0.00261 -0.00232 2.87706 R16 2.06764 0.00160 0.00300 -0.00624 -0.00324 2.06439 R17 2.62533 0.00077 -0.00751 0.02428 0.01681 2.64214 R18 2.26061 0.00248 0.00265 -0.00675 -0.00411 2.25651 R19 2.62533 0.00077 -0.00751 0.02428 0.01681 2.64214 R20 2.26061 0.00248 0.00265 -0.00675 -0.00411 2.25651 R21 2.94522 -0.00102 -0.00134 0.00239 0.00088 2.94609 R22 2.06827 0.00152 0.00255 -0.00502 -0.00247 2.06580 R23 2.06208 0.00196 0.00239 -0.00365 -0.00126 2.06082 R24 2.06827 0.00152 0.00255 -0.00502 -0.00247 2.06580 R25 2.06208 0.00196 0.00239 -0.00365 -0.00126 2.06082 A1 1.88544 0.00004 -0.00174 0.00640 0.00457 1.89001 A2 1.88816 -0.00021 -0.00211 0.00477 0.00267 1.89083 A3 1.96435 0.00010 -0.00192 0.00638 0.00453 1.96888 A4 1.85894 -0.00012 0.00164 -0.00601 -0.00424 1.85470 A5 1.91642 0.00015 0.00357 -0.01033 -0.00678 1.90964 A6 1.94651 0.00003 0.00058 -0.00147 -0.00100 1.94550 A7 1.99852 0.00003 0.00024 -0.00025 -0.00005 1.99847 A8 2.11909 -0.00013 0.00139 -0.00511 -0.00369 2.11540 A9 2.16557 0.00011 -0.00163 0.00535 0.00374 2.16931 A10 1.99852 0.00003 0.00024 -0.00025 -0.00005 1.99847 A11 2.16557 0.00011 -0.00163 0.00535 0.00374 2.16931 A12 2.11909 -0.00013 0.00139 -0.00511 -0.00369 2.11540 A13 1.88544 0.00004 -0.00174 0.00640 0.00457 1.89001 A14 1.96435 0.00010 -0.00192 0.00638 0.00453 1.96888 A15 1.88816 -0.00021 -0.00211 0.00477 0.00267 1.89083 A16 1.91642 0.00015 0.00357 -0.01033 -0.00678 1.90964 A17 1.85894 -0.00012 0.00164 -0.00601 -0.00424 1.85470 A18 1.94651 0.00003 0.00058 -0.00147 -0.00100 1.94550 A19 1.91625 0.00015 0.00112 -0.00294 -0.00184 1.91441 A20 1.97291 -0.00094 0.00263 -0.01250 -0.01022 1.96269 A21 1.91577 0.00010 0.00226 -0.00780 -0.00536 1.91041 A22 1.82063 0.00044 -0.00298 0.00770 0.00526 1.82589 A23 1.96308 -0.00037 -0.00314 0.00803 0.00465 1.96773 A24 1.87420 0.00060 -0.00025 0.00847 0.00805 1.88225 A25 1.91625 0.00015 0.00112 -0.00294 -0.00184 1.91441 A26 1.97291 -0.00094 0.00263 -0.01250 -0.01022 1.96269 A27 1.91577 0.00010 0.00226 -0.00780 -0.00536 1.91041 A28 1.82063 0.00044 -0.00298 0.00770 0.00526 1.82589 A29 1.96308 -0.00037 -0.00314 0.00803 0.00465 1.96773 A30 1.87420 0.00060 -0.00025 0.00847 0.00805 1.88225 A31 1.91590 0.00001 0.00175 -0.00697 -0.00524 1.91065 A32 2.24789 -0.00065 -0.00275 0.01126 0.00644 2.25433 A33 2.11684 0.00082 0.00177 0.00106 0.00078 2.11763 A34 1.94834 -0.00101 -0.00445 0.00336 0.00096 1.94929 A35 1.91590 0.00001 0.00175 -0.00697 -0.00524 1.91065 A36 2.24789 -0.00065 -0.00275 0.01126 0.00644 2.25433 A37 2.11684 0.00082 0.00177 0.00106 0.00078 2.11763 A38 1.91120 0.00010 0.00088 -0.00227 -0.00136 1.90984 A39 1.91212 -0.00011 0.00124 -0.00450 -0.00326 1.90886 A40 1.90235 0.00003 -0.00013 0.00026 0.00012 1.90247 A41 1.93659 -0.00009 -0.00015 0.00031 0.00012 1.93671 A42 1.93659 -0.00012 0.00040 -0.00270 -0.00227 1.93431 A43 1.86420 0.00019 -0.00231 0.00907 0.00676 1.87096 A44 1.91120 0.00010 0.00088 -0.00227 -0.00136 1.90984 A45 1.91212 -0.00011 0.00124 -0.00450 -0.00326 1.90886 A46 1.90235 0.00003 -0.00013 0.00026 0.00012 1.90247 A47 1.93659 -0.00009 -0.00015 0.00031 0.00012 1.93671 A48 1.93659 -0.00012 0.00040 -0.00270 -0.00227 1.93431 A49 1.86420 0.00019 -0.00231 0.00907 0.00676 1.87096 D1 1.00068 -0.00024 -0.00031 -0.00083 -0.00103 0.99965 D2 -2.14357 -0.00017 0.00064 -0.00237 -0.00167 -2.14524 D3 -1.00516 -0.00001 -0.00027 0.00047 0.00021 -1.00496 D4 2.13377 0.00006 0.00067 -0.00107 -0.00044 2.13334 D5 3.11938 0.00003 0.00177 -0.00536 -0.00351 3.11587 D6 -0.02487 0.00010 0.00271 -0.00690 -0.00415 -0.02903 D7 -0.95117 0.00016 -0.00014 0.00208 0.00181 -0.94935 D8 1.07367 0.00023 -0.00152 0.00215 0.00100 1.07466 D9 -3.11764 0.00045 0.00152 -0.00076 0.00083 -3.11681 D10 1.07383 -0.00013 -0.00261 0.00769 0.00499 1.07882 D11 3.09867 -0.00005 -0.00398 0.00776 0.00417 3.10283 D12 -1.09264 0.00016 -0.00094 0.00486 0.00400 -1.08864 D13 -3.09931 -0.00008 0.00113 -0.00345 -0.00246 -3.10177 D14 -1.07448 -0.00001 -0.00024 -0.00338 -0.00327 -1.07776 D15 1.01740 0.00021 0.00280 -0.00629 -0.00344 1.01396 D16 0.95265 0.00004 0.00053 -0.00139 -0.00083 0.95182 D17 3.08031 -0.00008 0.00171 -0.00533 -0.00363 3.07668 D18 -1.16880 0.00011 -0.00044 0.00318 0.00273 -1.16608 D19 -1.07052 0.00016 0.00275 -0.00810 -0.00528 -1.07580 D20 1.05713 0.00004 0.00393 -0.01204 -0.00807 1.04906 D21 3.09120 0.00023 0.00178 -0.00352 -0.00172 3.08949 D22 3.12201 0.00004 -0.00298 0.00904 0.00612 3.12813 D23 -1.03352 -0.00008 -0.00180 0.00510 0.00332 -1.03020 D24 1.00055 0.00011 -0.00395 0.01361 0.00968 1.01023 D25 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D26 3.13886 0.00007 0.00097 -0.00160 -0.00068 3.13818 D27 -3.13886 -0.00007 -0.00097 0.00160 0.00068 -3.13818 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -1.00068 0.00024 0.00031 0.00083 0.00103 -0.99965 D30 -3.11938 -0.00003 -0.00177 0.00536 0.00351 -3.11587 D31 1.00516 0.00001 0.00027 -0.00047 -0.00021 1.00496 D32 2.14357 0.00017 -0.00064 0.00237 0.00167 2.14524 D33 0.02487 -0.00010 -0.00271 0.00690 0.00415 0.02903 D34 -2.13377 -0.00006 -0.00067 0.00107 0.00044 -2.13334 D35 0.95117 -0.00016 0.00014 -0.00208 -0.00181 0.94935 D36 -1.07367 -0.00023 0.00152 -0.00215 -0.00100 -1.07466 D37 3.11764 -0.00045 -0.00152 0.00076 -0.00083 3.11681 D38 3.09931 0.00008 -0.00113 0.00345 0.00246 3.10177 D39 1.07448 0.00001 0.00024 0.00338 0.00327 1.07776 D40 -1.01740 -0.00021 -0.00280 0.00629 0.00344 -1.01396 D41 -1.07383 0.00013 0.00261 -0.00769 -0.00499 -1.07882 D42 -3.09867 0.00005 0.00398 -0.00776 -0.00417 -3.10283 D43 1.09264 -0.00016 0.00094 -0.00486 -0.00400 1.08864 D44 -0.95265 -0.00004 -0.00053 0.00139 0.00083 -0.95182 D45 -3.08031 0.00008 -0.00171 0.00533 0.00363 -3.07668 D46 1.16880 -0.00011 0.00044 -0.00318 -0.00273 1.16608 D47 1.07052 -0.00016 -0.00275 0.00810 0.00528 1.07580 D48 -1.05713 -0.00004 -0.00393 0.01204 0.00807 -1.04906 D49 -3.09120 -0.00023 -0.00178 0.00352 0.00172 -3.08949 D50 -3.12201 -0.00004 0.00298 -0.00904 -0.00612 -3.12813 D51 1.03352 0.00008 0.00180 -0.00510 -0.00332 1.03020 D52 -1.00055 -0.00011 0.00395 -0.01361 -0.00968 -1.01023 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D54 -2.11893 0.00078 -0.00196 0.01186 0.01001 -2.10892 D55 2.13868 -0.00002 0.00153 -0.00659 -0.00500 2.13368 D56 2.11893 -0.00078 0.00196 -0.01186 -0.01001 2.10892 D57 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D58 -2.02558 -0.00080 0.00350 -0.01845 -0.01501 -2.04059 D59 -2.13868 0.00002 -0.00153 0.00659 0.00500 -2.13368 D60 2.02558 0.00080 -0.00350 0.01845 0.01501 2.04059 D61 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.12661 0.00074 0.02622 -0.03784 -0.01165 2.11496 D63 -0.93782 -0.00210 -0.00686 -0.11851 -0.12545 -1.06327 D64 0.04569 0.00078 0.02536 -0.03251 -0.00731 0.03838 D65 -3.01874 -0.00206 -0.00772 -0.11317 -0.12111 -3.13985 D66 -2.04101 0.00069 0.03055 -0.04960 -0.01924 -2.06025 D67 1.17775 -0.00214 -0.00253 -0.13026 -0.13304 1.04471 D68 -2.12661 -0.00074 -0.02622 0.03784 0.01165 -2.11496 D69 0.93782 0.00210 0.00686 0.11851 0.12545 1.06327 D70 -0.04569 -0.00078 -0.02536 0.03251 0.00731 -0.03838 D71 3.01874 0.00206 0.00772 0.11317 0.12111 3.13985 D72 2.04101 -0.00069 -0.03055 0.04960 0.01924 2.06025 D73 -1.17775 0.00214 0.00253 0.13026 0.13304 -1.04471 D74 0.07885 0.00128 0.04352 -0.05613 -0.01267 0.06618 D75 -2.99238 -0.00124 0.01329 -0.13026 -0.11629 -3.10867 D76 -0.07885 -0.00128 -0.04352 0.05613 0.01267 -0.06618 D77 2.99238 0.00124 -0.01329 0.13026 0.11629 3.10867 D78 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.11290 0.00013 -0.00205 0.00692 0.00489 -2.10801 D80 2.10071 0.00003 0.00068 -0.00287 -0.00217 2.09854 D81 2.11290 -0.00013 0.00205 -0.00692 -0.00489 2.10801 D82 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D83 -2.06958 -0.00011 0.00273 -0.00979 -0.00706 -2.07664 D84 -2.10071 -0.00003 -0.00068 0.00287 0.00217 -2.09854 D85 2.06958 0.00011 -0.00273 0.00979 0.00706 2.07664 D86 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002479 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.139285 0.001800 NO RMS Displacement 0.020877 0.001200 NO Predicted change in Energy=-1.043366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009430 0.014018 0.027979 2 6 0 -0.014998 0.015908 1.542317 3 6 0 1.201480 0.015908 2.102210 4 6 0 2.348154 0.014017 1.113076 5 6 0 2.195332 -1.231490 0.189775 6 6 0 0.791306 -1.231490 -0.456439 7 6 0 0.159985 -2.540818 -0.003642 8 8 0 1.079651 -3.260239 0.765443 9 6 0 2.261989 -2.540818 0.963822 10 8 0 3.152987 -2.980978 1.625815 11 8 0 -0.922361 -2.980978 -0.249897 12 1 0 0.828889 -1.237906 -1.548204 13 1 0 3.000197 -1.237906 -0.548841 14 1 0 3.323089 -0.011755 1.597152 15 6 0 2.202133 1.261303 0.191031 16 6 0 0.785929 1.261303 -0.460788 17 1 0 0.857332 1.241250 -1.551445 18 1 0 0.234563 2.162463 -0.190262 19 1 0 2.984161 1.241250 -0.572556 20 1 0 2.355242 2.162463 0.785797 21 1 0 1.381783 0.020195 3.170713 22 1 0 -0.943903 0.020195 2.100297 23 1 0 -1.011220 -0.011755 -0.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514349 0.000000 3 C 2.401820 1.339141 0.000000 4 C 2.595310 2.401820 1.514349 0.000000 5 C 2.537409 2.875923 2.490212 1.557925 0.000000 6 C 1.557925 2.490212 2.875923 2.537409 1.545601 7 C 2.560642 2.992901 3.472200 3.544338 2.427836 8 O 3.528556 3.540470 3.540470 3.528556 2.385783 9 C 3.544338 3.472200 2.992901 2.560642 1.522475 10 O 4.639392 4.361701 3.607862 3.143351 2.457645 11 O 3.143351 3.607862 4.361701 4.639392 3.601948 12 H 2.180469 3.440278 3.877680 3.310271 2.210832 13 H 3.310271 3.877680 3.440278 2.180469 1.092430 14 H 3.683565 3.338652 2.181073 1.088803 2.177223 15 C 2.544271 2.879696 2.490968 1.557951 2.492803 16 C 1.557951 2.490968 2.879696 2.544271 2.936608 17 H 2.179898 3.440027 3.868992 3.290642 3.307043 18 H 2.173242 2.769802 3.286039 3.283562 3.938015 19 H 3.290642 3.868992 3.440027 2.179898 2.705151 20 H 3.283562 3.286039 2.769802 2.173242 3.449599 21 H 3.436900 2.145388 1.083617 2.273276 3.333852 22 H 2.273276 1.083617 2.145388 3.436900 3.882217 23 H 1.088803 2.181073 3.338652 3.683565 3.480649 6 7 8 9 10 6 C 0.000000 7 C 1.522475 0.000000 8 O 2.385783 1.398158 0.000000 9 C 2.427836 2.313960 1.398158 0.000000 10 O 3.601948 3.436122 2.262068 1.194091 0.000000 11 O 2.457645 1.194091 2.262068 3.436122 4.486285 12 H 1.092430 2.128540 3.083127 3.172007 4.302805 13 H 2.210832 3.172007 3.083127 2.128540 2.791196 14 H 3.480649 4.354760 4.034526 2.814817 2.974229 15 C 2.936608 4.320230 4.694067 3.880324 4.578174 16 C 2.492803 3.880324 4.694067 4.320230 5.287138 17 H 2.705151 4.145603 5.067623 4.754331 5.761269 18 H 3.449599 4.707572 5.570749 5.250068 6.186301 19 H 3.307043 4.754331 5.067623 4.145603 4.763249 20 H 3.938015 5.250068 5.570749 4.707572 5.272287 21 H 3.882217 4.257712 4.078953 3.493411 3.811944 22 H 3.333852 3.493411 4.078953 4.257712 5.100656 23 H 2.177223 2.814817 4.034526 4.354760 5.500156 11 12 13 14 15 11 O 0.000000 12 H 2.791196 0.000000 13 H 4.302805 2.390252 0.000000 14 H 5.500156 4.197350 2.492588 0.000000 15 C 5.287138 3.340177 2.725870 2.203270 0.000000 16 C 4.578174 2.725870 3.340177 3.506134 1.559006 17 H 4.763249 2.479321 3.426850 4.190900 2.201162 18 H 5.272287 3.709412 4.397707 4.178645 2.197454 19 H 5.761269 3.426850 2.479321 2.528344 1.093176 20 H 6.186301 4.397707 3.709412 2.514408 1.090540 21 H 5.100656 4.914945 4.247019 2.499157 3.330439 22 H 3.811944 4.247019 4.914945 4.296673 3.883708 23 H 2.974229 2.492588 4.197350 4.771359 3.506134 16 17 18 19 20 16 C 0.000000 17 H 1.093176 0.000000 18 H 1.090540 1.757639 0.000000 19 H 2.201162 2.341287 2.924905 0.000000 20 H 2.197454 2.924905 2.334518 1.757639 0.000000 21 H 3.883708 4.905589 4.147478 4.250958 3.350336 22 H 3.330439 4.250958 3.350336 4.905589 4.147478 23 H 2.203270 2.528344 2.514408 4.190900 4.178645 21 22 23 21 H 0.000000 22 H 2.560196 0.000000 23 H 4.296673 2.499157 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099050 -1.065131 -1.297655 2 6 0 1.474087 -0.975488 -0.669571 3 6 0 1.474087 -0.975488 0.669571 4 6 0 0.099050 -1.065131 1.297655 5 6 0 -0.756804 0.126158 0.772800 6 6 0 -0.756804 0.126158 -0.772800 7 6 0 -0.169991 1.477449 -1.156980 8 8 0 0.095654 2.216147 0.000000 9 6 0 -0.169991 1.477449 1.156980 10 8 0 0.029095 1.931837 2.243143 11 8 0 0.029095 1.931837 -2.243143 12 1 0 -1.762480 0.065639 -1.195126 13 1 0 -1.762480 0.065639 1.195126 14 1 0 0.129383 -1.037282 2.385679 15 6 0 -0.592920 -2.361243 0.779503 16 6 0 -0.592920 -2.361243 -0.779503 17 1 0 -1.612606 -2.409028 -1.170643 18 1 0 -0.057841 -3.228776 -1.167259 19 1 0 -1.612606 -2.409028 1.170643 20 1 0 -0.057841 -3.228776 1.167259 21 1 0 2.367639 -0.920299 1.280098 22 1 0 2.367639 -0.920299 -1.280098 23 1 0 0.129383 -1.037282 -2.385679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2808356 0.8894454 0.6594973 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.1880450443 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 8.50D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610388/Gau-4329.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002568 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (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") 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) = -612.757903580 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003017773 0.000723479 0.000224883 2 6 0.001284199 0.000185703 -0.002046460 3 6 0.000719273 0.000185703 -0.002306472 4 6 -0.002133541 0.000723479 -0.002146050 5 6 -0.004536364 -0.000208435 0.002128400 6 6 0.001333649 -0.000208435 0.004830121 7 6 0.011493307 -0.002385034 0.000256298 8 8 -0.000680472 0.004271697 0.001478457 9 6 -0.007669774 -0.002385033 -0.008563665 10 8 0.003429373 -0.000219898 0.003876598 11 8 -0.005175095 -0.000219898 -0.000083678 12 1 -0.000134559 -0.000086248 -0.002186565 13 1 0.001748438 -0.000086248 -0.001319901 14 1 0.002151790 0.000364941 0.001585520 15 6 -0.003205748 -0.002716187 0.000966263 16 6 0.001350998 -0.002716187 0.003063542 17 1 0.000086074 0.000193795 -0.002219668 18 1 -0.001106387 0.002009787 0.000408878 19 1 0.001630086 0.000193795 -0.001509024 20 1 0.000408994 0.002009787 0.001106344 21 1 -0.000044827 0.000002247 0.001833167 22 1 -0.001363326 0.000002247 0.001226318 23 1 -0.002603861 0.000364941 -0.000603307 ------------------------------------------------------------------- Cartesian Forces: Max 0.011493307 RMS 0.002746682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004789375 RMS 0.001054816 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.24D-04 DEPred=-1.04D-03 R= 4.06D-01 Trust test= 4.06D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00576 0.00728 0.00941 0.01219 Eigenvalues --- 0.01670 0.01891 0.01964 0.02763 0.03088 Eigenvalues --- 0.03650 0.03672 0.04209 0.04429 0.04641 Eigenvalues --- 0.04835 0.04938 0.04967 0.05018 0.05490 Eigenvalues --- 0.05712 0.06456 0.07469 0.07737 0.07758 Eigenvalues --- 0.08108 0.08142 0.08882 0.09428 0.10488 Eigenvalues --- 0.12181 0.15978 0.16000 0.16279 0.18668 Eigenvalues --- 0.21951 0.24228 0.24776 0.24982 0.26252 Eigenvalues --- 0.26296 0.26738 0.27499 0.28431 0.28472 Eigenvalues --- 0.29645 0.30656 0.30956 0.31890 0.31903 Eigenvalues --- 0.31921 0.31970 0.31974 0.32074 0.32105 Eigenvalues --- 0.33152 0.33387 0.37559 0.45418 0.50879 Eigenvalues --- 0.51318 0.97565 0.98817 RFO step: Lambda=-2.94282449D-04 EMin= 3.54995914D-03 Quartic linear search produced a step of -0.35271. Iteration 1 RMS(Cart)= 0.00609482 RMS(Int)= 0.00012700 Iteration 2 RMS(Cart)= 0.00007605 RMS(Int)= 0.00009364 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009364 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 -0.00103 0.00162 -0.00304 -0.00142 2.86028 R2 2.94405 0.00076 -0.00254 0.00295 0.00039 2.94445 R3 2.94410 -0.00093 -0.00128 -0.00207 -0.00334 2.94076 R4 2.05754 0.00262 0.00020 0.00627 0.00647 2.06401 R5 2.53061 -0.00051 0.00007 -0.00016 -0.00009 2.53052 R6 2.04774 0.00180 0.00015 0.00410 0.00424 2.05198 R7 2.86170 -0.00103 0.00162 -0.00304 -0.00142 2.86028 R8 2.04774 0.00180 0.00015 0.00410 0.00424 2.05198 R9 2.94405 0.00076 -0.00254 0.00295 0.00039 2.94445 R10 2.05754 0.00262 0.00020 0.00627 0.00647 2.06401 R11 2.94410 -0.00093 -0.00128 -0.00207 -0.00334 2.94076 R12 2.92076 -0.00347 -0.00037 -0.00777 -0.00817 2.91260 R13 2.87706 -0.00085 0.00082 -0.00224 -0.00142 2.87564 R14 2.06439 0.00218 0.00114 0.00469 0.00583 2.07022 R15 2.87706 -0.00085 0.00082 -0.00224 -0.00142 2.87564 R16 2.06439 0.00218 0.00114 0.00469 0.00583 2.07022 R17 2.64214 -0.00403 -0.00593 -0.00276 -0.00869 2.63345 R18 2.25651 0.00479 0.00145 0.00300 0.00445 2.26096 R19 2.64214 -0.00403 -0.00593 -0.00276 -0.00869 2.63345 R20 2.25651 0.00479 0.00145 0.00300 0.00445 2.26096 R21 2.94609 -0.00089 -0.00031 -0.00294 -0.00321 2.94288 R22 2.06580 0.00222 0.00087 0.00477 0.00564 2.07144 R23 2.06082 0.00232 0.00044 0.00539 0.00584 2.06666 R24 2.06580 0.00222 0.00087 0.00477 0.00564 2.07144 R25 2.06082 0.00232 0.00044 0.00539 0.00584 2.06666 A1 1.89001 -0.00005 -0.00161 0.00028 -0.00132 1.88869 A2 1.89083 -0.00019 -0.00094 -0.00224 -0.00319 1.88764 A3 1.96888 -0.00025 -0.00160 -0.00102 -0.00263 1.96624 A4 1.85470 0.00013 0.00149 0.00156 0.00303 1.85773 A5 1.90964 0.00033 0.00239 0.00191 0.00431 1.91395 A6 1.94550 0.00005 0.00035 -0.00033 0.00003 1.94554 A7 1.99847 -0.00007 0.00002 -0.00012 -0.00009 1.99838 A8 2.11540 0.00039 0.00130 0.00076 0.00206 2.11746 A9 2.16931 -0.00032 -0.00132 -0.00064 -0.00196 2.16735 A10 1.99847 -0.00007 0.00002 -0.00012 -0.00009 1.99838 A11 2.16931 -0.00032 -0.00132 -0.00064 -0.00196 2.16735 A12 2.11540 0.00039 0.00130 0.00076 0.00206 2.11746 A13 1.89001 -0.00005 -0.00161 0.00028 -0.00132 1.88869 A14 1.96888 -0.00025 -0.00160 -0.00102 -0.00263 1.96624 A15 1.89083 -0.00019 -0.00094 -0.00224 -0.00319 1.88764 A16 1.90964 0.00033 0.00239 0.00191 0.00431 1.91395 A17 1.85470 0.00013 0.00149 0.00156 0.00303 1.85773 A18 1.94550 0.00005 0.00035 -0.00033 0.00003 1.94554 A19 1.91441 0.00023 0.00065 0.00045 0.00111 1.91552 A20 1.96269 0.00061 0.00361 -0.00240 0.00128 1.96397 A21 1.91041 -0.00036 0.00189 -0.00226 -0.00040 1.91001 A22 1.82589 -0.00080 -0.00186 -0.00030 -0.00226 1.82363 A23 1.96773 0.00022 -0.00164 0.00167 0.00006 1.96779 A24 1.88225 0.00011 -0.00284 0.00297 0.00017 1.88242 A25 1.91441 0.00023 0.00065 0.00045 0.00111 1.91552 A26 1.96269 0.00061 0.00361 -0.00240 0.00128 1.96397 A27 1.91041 -0.00036 0.00189 -0.00226 -0.00040 1.91001 A28 1.82589 -0.00080 -0.00186 -0.00030 -0.00226 1.82363 A29 1.96773 0.00022 -0.00164 0.00167 0.00006 1.96779 A30 1.88225 0.00011 -0.00284 0.00297 0.00017 1.88242 A31 1.91065 0.00141 0.00185 0.00338 0.00537 1.91602 A32 2.25433 -0.00172 -0.00227 -0.00425 -0.00600 2.24833 A33 2.11763 0.00036 -0.00028 0.00094 0.00119 2.11882 A34 1.94929 -0.00113 -0.00034 -0.00405 -0.00478 1.94451 A35 1.91065 0.00141 0.00185 0.00338 0.00537 1.91602 A36 2.25433 -0.00172 -0.00227 -0.00425 -0.00600 2.24833 A37 2.11763 0.00036 -0.00028 0.00094 0.00119 2.11882 A38 1.90984 -0.00004 0.00048 0.00018 0.00066 1.91050 A39 1.90886 0.00009 0.00115 0.00009 0.00124 1.91010 A40 1.90247 0.00008 -0.00004 0.00033 0.00029 1.90277 A41 1.93671 -0.00007 -0.00004 0.00016 0.00012 1.93683 A42 1.93431 0.00006 0.00080 -0.00092 -0.00012 1.93419 A43 1.87096 -0.00012 -0.00238 0.00017 -0.00222 1.86874 A44 1.90984 -0.00004 0.00048 0.00018 0.00066 1.91050 A45 1.90886 0.00009 0.00115 0.00009 0.00124 1.91010 A46 1.90247 0.00008 -0.00004 0.00033 0.00029 1.90277 A47 1.93671 -0.00007 -0.00004 0.00016 0.00012 1.93683 A48 1.93431 0.00006 0.00080 -0.00092 -0.00012 1.93419 A49 1.87096 -0.00012 -0.00238 0.00017 -0.00222 1.86874 D1 0.99965 -0.00021 0.00036 -0.00071 -0.00038 0.99928 D2 -2.14524 -0.00010 0.00059 -0.00059 -0.00001 -2.14525 D3 -1.00496 -0.00024 -0.00007 -0.00153 -0.00160 -1.00655 D4 2.13334 -0.00013 0.00015 -0.00140 -0.00123 2.13210 D5 3.11587 0.00001 0.00124 0.00124 0.00246 3.11832 D6 -0.02903 0.00012 0.00147 0.00136 0.00282 -0.02621 D7 -0.94935 0.00004 -0.00064 0.00034 -0.00028 -0.94963 D8 1.07466 -0.00044 -0.00035 -0.00119 -0.00160 1.07306 D9 -3.11681 -0.00015 -0.00029 -0.00053 -0.00083 -3.11764 D10 1.07882 -0.00014 -0.00176 -0.00133 -0.00308 1.07574 D11 3.10283 -0.00062 -0.00147 -0.00286 -0.00440 3.09844 D12 -1.08864 -0.00033 -0.00141 -0.00220 -0.00363 -1.09226 D13 -3.10177 0.00017 0.00087 0.00022 0.00111 -3.10066 D14 -1.07776 -0.00031 0.00115 -0.00131 -0.00021 -1.07797 D15 1.01396 -0.00002 0.00121 -0.00066 0.00056 1.01452 D16 0.95182 0.00024 0.00029 0.00153 0.00181 0.95364 D17 3.07668 0.00018 0.00128 0.00189 0.00317 3.07985 D18 -1.16608 0.00013 -0.00096 0.00233 0.00137 -1.16471 D19 -1.07580 0.00032 0.00186 0.00150 0.00335 -1.07245 D20 1.04906 0.00026 0.00285 0.00186 0.00471 1.05376 D21 3.08949 0.00022 0.00061 0.00230 0.00291 3.09240 D22 3.12813 -0.00019 -0.00216 -0.00158 -0.00375 3.12438 D23 -1.03020 -0.00024 -0.00117 -0.00122 -0.00239 -1.03259 D24 1.01023 -0.00029 -0.00341 -0.00078 -0.00419 1.00604 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.13818 0.00011 0.00024 0.00013 0.00038 3.13856 D27 -3.13818 -0.00011 -0.00024 -0.00013 -0.00038 -3.13856 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.99965 0.00021 -0.00036 0.00071 0.00038 -0.99928 D30 -3.11587 -0.00001 -0.00124 -0.00124 -0.00246 -3.11832 D31 1.00496 0.00024 0.00007 0.00153 0.00160 1.00655 D32 2.14524 0.00010 -0.00059 0.00059 0.00001 2.14525 D33 0.02903 -0.00012 -0.00147 -0.00136 -0.00282 0.02621 D34 -2.13334 0.00013 -0.00015 0.00140 0.00123 -2.13210 D35 0.94935 -0.00004 0.00064 -0.00034 0.00028 0.94963 D36 -1.07466 0.00044 0.00035 0.00119 0.00160 -1.07306 D37 3.11681 0.00015 0.00029 0.00053 0.00083 3.11764 D38 3.10177 -0.00017 -0.00087 -0.00022 -0.00111 3.10066 D39 1.07776 0.00031 -0.00115 0.00131 0.00021 1.07797 D40 -1.01396 0.00002 -0.00121 0.00066 -0.00056 -1.01452 D41 -1.07882 0.00014 0.00176 0.00133 0.00308 -1.07574 D42 -3.10283 0.00062 0.00147 0.00286 0.00440 -3.09844 D43 1.08864 0.00033 0.00141 0.00220 0.00363 1.09226 D44 -0.95182 -0.00024 -0.00029 -0.00153 -0.00181 -0.95364 D45 -3.07668 -0.00018 -0.00128 -0.00189 -0.00317 -3.07985 D46 1.16608 -0.00013 0.00096 -0.00233 -0.00137 1.16471 D47 1.07580 -0.00032 -0.00186 -0.00150 -0.00335 1.07245 D48 -1.04906 -0.00026 -0.00285 -0.00186 -0.00471 -1.05376 D49 -3.08949 -0.00022 -0.00061 -0.00230 -0.00291 -3.09240 D50 -3.12813 0.00019 0.00216 0.00158 0.00375 -3.12438 D51 1.03020 0.00024 0.00117 0.00122 0.00239 1.03259 D52 -1.01023 0.00029 0.00341 0.00078 0.00419 -1.00604 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10892 -0.00039 -0.00353 0.00278 -0.00079 -2.10971 D55 2.13368 -0.00015 0.00176 -0.00143 0.00033 2.13400 D56 2.10892 0.00039 0.00353 -0.00278 0.00079 2.10971 D57 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D58 -2.04059 0.00024 0.00530 -0.00421 0.00112 -2.03947 D59 -2.13368 0.00015 -0.00176 0.00143 -0.00033 -2.13400 D60 2.04059 -0.00024 -0.00530 0.00421 -0.00112 2.03947 D61 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.11496 -0.00060 0.00411 -0.01761 -0.01354 2.10141 D63 -1.06327 0.00100 0.04425 -0.01560 0.02861 -1.03466 D64 0.03838 -0.00070 0.00258 -0.01670 -0.01416 0.02422 D65 -3.13985 0.00090 0.04272 -0.01469 0.02799 -3.11185 D66 -2.06025 -0.00059 0.00679 -0.01993 -0.01313 -2.07338 D67 1.04471 0.00101 0.04693 -0.01792 0.02902 1.07373 D68 -2.11496 0.00060 -0.00411 0.01761 0.01354 -2.10141 D69 1.06327 -0.00100 -0.04425 0.01560 -0.02861 1.03466 D70 -0.03838 0.00070 -0.00258 0.01670 0.01416 -0.02422 D71 3.13985 -0.00090 -0.04272 0.01469 -0.02799 3.11185 D72 2.06025 0.00059 -0.00679 0.01993 0.01313 2.07338 D73 -1.04471 -0.00101 -0.04693 0.01792 -0.02902 -1.07373 D74 0.06618 -0.00125 0.00447 -0.02901 -0.02454 0.04163 D75 -3.10867 0.00015 0.04102 -0.02733 0.01374 -3.09492 D76 -0.06618 0.00125 -0.00447 0.02901 0.02454 -0.04163 D77 3.10867 -0.00015 -0.04102 0.02733 -0.01374 3.09492 D78 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D79 -2.10801 -0.00004 -0.00173 -0.00033 -0.00206 -2.11007 D80 2.09854 0.00011 0.00076 -0.00005 0.00072 2.09926 D81 2.10801 0.00004 0.00173 0.00033 0.00206 2.11007 D82 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D83 -2.07664 0.00015 0.00249 0.00029 0.00277 -2.07386 D84 -2.09854 -0.00011 -0.00076 0.00005 -0.00072 -2.09926 D85 2.07664 -0.00015 -0.00249 -0.00029 -0.00277 2.07386 D86 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004789 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.029100 0.001800 NO RMS Displacement 0.006116 0.001200 NO Predicted change in Energy=-3.255682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007093 0.011460 0.024016 2 6 0 -0.012800 0.011980 1.537600 3 6 0 1.203633 0.011980 2.097473 4 6 0 2.349645 0.011460 1.108723 5 6 0 2.195223 -1.233683 0.184844 6 6 0 0.795123 -1.233683 -0.459563 7 6 0 0.167431 -2.543699 -0.006242 8 8 0 1.074976 -3.255807 0.775601 9 6 0 2.259121 -2.543700 0.956475 10 8 0 3.144410 -2.969446 1.639474 11 8 0 -0.927158 -2.969446 -0.234498 12 1 0 0.832744 -1.240399 -1.554412 13 1 0 3.002406 -1.240399 -0.555807 14 1 0 3.326461 -0.011979 1.596824 15 6 0 2.200374 1.260678 0.192821 16 6 0 0.785714 1.260678 -0.458288 17 1 0 0.857227 1.247500 -1.552035 18 1 0 0.231381 2.162516 -0.183648 19 1 0 2.984677 1.247500 -0.572859 20 1 0 2.352287 2.162516 0.792516 21 1 0 1.382204 0.015045 3.168547 22 1 0 -0.942532 0.015045 2.098569 23 1 0 -1.013164 -0.011979 -0.400523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513595 0.000000 3 C 2.401058 1.339091 0.000000 4 C 2.594379 2.401058 1.513595 0.000000 5 C 2.535043 2.873497 2.488589 1.558133 0.000000 6 C 1.558133 2.488589 2.873497 2.535043 1.541279 7 C 2.561291 2.991225 3.468548 3.540345 2.421693 8 O 3.522894 3.527369 3.527369 3.522894 2.385986 9 C 3.540345 3.468548 2.991225 2.561291 1.521723 10 O 4.628982 4.343645 3.586820 3.130359 2.455560 11 O 3.130359 3.586820 4.343645 4.628982 3.596940 12 H 2.182638 3.441501 3.878437 3.310653 2.209390 13 H 3.310653 3.878437 3.441501 2.182638 1.095515 14 H 3.686035 3.339872 2.181198 1.092228 2.183105 15 C 2.542037 2.875033 2.486049 1.556183 2.494380 16 C 1.556183 2.486049 2.875033 2.542037 2.936354 17 H 2.181462 3.439375 3.868515 3.291616 3.311080 18 H 2.174175 2.765344 3.282315 3.283947 3.940385 19 H 3.291616 3.868515 3.439375 2.181462 2.711756 20 H 3.283947 3.282315 2.765344 2.174175 3.453709 21 H 3.437767 2.146168 1.085863 2.275704 3.335087 22 H 2.275704 1.085863 2.146168 3.437767 3.881645 23 H 1.092228 2.181198 3.339872 3.686035 3.482666 6 7 8 9 10 6 C 0.000000 7 C 1.521723 0.000000 8 O 2.385986 1.393561 0.000000 9 C 2.421693 2.302606 1.393561 0.000000 10 O 3.596940 3.428126 2.260717 1.196446 0.000000 11 O 2.455560 1.196446 2.260717 3.428126 4.482124 12 H 1.095515 2.130273 3.090227 3.168232 4.305149 13 H 2.209390 3.168232 3.090227 2.130273 2.798040 14 H 3.482666 4.354182 4.033115 2.821147 2.963372 15 C 2.936354 4.318075 4.690927 3.880710 4.569241 16 C 2.494380 3.880710 4.690927 4.318075 5.278068 17 H 2.711756 4.151926 5.073960 4.757218 5.761906 18 H 3.453709 4.709992 5.566870 5.249770 6.176290 19 H 3.311080 4.757218 5.073960 4.151926 4.764721 20 H 3.940385 5.249770 5.566870 4.709992 5.261353 21 H 3.881645 4.254660 4.064364 3.494198 3.788221 22 H 3.335087 3.494198 4.064364 4.254660 5.081442 23 H 2.183105 2.821147 4.033115 4.354182 5.494873 11 12 13 14 15 11 O 0.000000 12 H 2.798040 0.000000 13 H 4.305149 2.388439 0.000000 14 H 5.494873 4.202134 2.499571 0.000000 15 C 5.278068 3.343445 2.731133 2.204304 0.000000 16 C 4.569241 2.731133 3.343445 3.506927 1.557307 17 H 4.764721 2.488021 3.432769 4.195082 2.201985 18 H 5.261353 3.717589 4.404193 4.180674 2.198175 19 H 5.761906 3.432769 2.488021 2.531922 1.096161 20 H 6.176290 4.404193 3.717589 2.514827 1.093629 21 H 5.081442 4.917763 4.251119 2.500236 3.328056 22 H 3.788221 4.251119 4.917763 4.298463 3.880894 23 H 2.963372 2.499571 4.202134 4.777211 3.506927 16 17 18 19 20 16 C 0.000000 17 H 1.096161 0.000000 18 H 1.093629 1.761085 0.000000 19 H 2.201985 2.341971 2.927350 0.000000 20 H 2.198175 2.927350 2.334768 1.761085 0.000000 21 H 3.880894 4.906979 4.144061 4.252644 3.346374 22 H 3.328056 4.252644 3.346374 4.906979 4.144061 23 H 2.204304 2.531922 2.514827 4.195082 4.180674 21 22 23 21 H 0.000000 22 H 2.559151 0.000000 23 H 4.298463 2.500236 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096730 -1.061882 -1.297189 2 6 0 1.470714 -0.965949 -0.669546 3 6 0 1.470714 -0.965949 0.669546 4 6 0 0.096730 -1.061882 1.297189 5 6 0 -0.763252 0.125954 0.770639 6 6 0 -0.763252 0.125954 -0.770639 7 6 0 -0.182410 1.479970 -1.151303 8 8 0 0.097693 2.213493 0.000000 9 6 0 -0.182410 1.479970 1.151303 10 8 0 0.037459 1.922199 2.241062 11 8 0 0.037459 1.922199 -2.241062 12 1 0 -1.771533 0.061905 -1.194220 13 1 0 -1.771533 0.061905 1.194220 14 1 0 0.129989 -1.036051 2.388605 15 6 0 -0.583497 -2.361928 0.778654 16 6 0 -0.583497 -2.361928 -0.778654 17 1 0 -1.605368 -2.420452 -1.170985 18 1 0 -0.040275 -3.227850 -1.167384 19 1 0 -1.605368 -2.420452 1.170985 20 1 0 -0.040275 -3.227850 1.167384 21 1 0 2.367028 -0.906100 1.279576 22 1 0 2.367028 -0.906100 -1.279576 23 1 0 0.129989 -1.036051 -2.388605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836744 0.8923224 0.6615883 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.8717803411 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 8.50D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610388/Gau-4329.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000906 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (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") 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) = -612.758272254 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100478 0.000368052 0.000069622 2 6 0.000014546 0.000074527 -0.000446448 3 6 0.000329663 0.000074527 -0.000301413 4 6 -0.000118234 0.000368052 -0.000031042 5 6 -0.000936488 -0.000630609 -0.000380312 6 6 0.000897965 -0.000630609 0.000464009 7 6 0.002972090 -0.000489803 0.001755733 8 8 0.000280879 0.002215089 -0.000610264 9 6 -0.003266668 -0.000489803 -0.001115706 10 8 0.001437691 -0.000233534 0.000592915 11 8 -0.001385435 -0.000233534 -0.000706451 12 1 -0.000196312 0.000118889 -0.000308257 13 1 0.000361832 0.000118889 -0.000051367 14 1 0.000239275 0.000045564 0.000218168 15 6 -0.000779411 -0.000763354 0.000189497 16 6 0.000362976 -0.000763354 0.000715289 17 1 -0.000011222 0.000151755 -0.000379123 18 1 -0.000207451 0.000264693 -0.000038113 19 1 0.000295282 0.000151755 -0.000238052 20 1 0.000163874 0.000264693 0.000132792 21 1 -0.000107506 -0.000013725 0.000258559 22 1 -0.000126482 -0.000013725 0.000249825 23 1 -0.000321342 0.000045564 -0.000039861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003266668 RMS 0.000778765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708441 RMS 0.000309803 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.69D-04 DEPred=-3.26D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 8.4853D-01 2.8214D-01 Trust test= 1.13D+00 RLast= 9.40D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00574 0.00737 0.00941 0.01217 Eigenvalues --- 0.01672 0.01889 0.01959 0.02783 0.03076 Eigenvalues --- 0.03669 0.03860 0.04199 0.04432 0.04563 Eigenvalues --- 0.04831 0.04935 0.04959 0.05024 0.05524 Eigenvalues --- 0.05718 0.06453 0.07475 0.07748 0.07772 Eigenvalues --- 0.08128 0.08143 0.08849 0.09488 0.10493 Eigenvalues --- 0.12159 0.15934 0.16000 0.16284 0.18661 Eigenvalues --- 0.21893 0.24180 0.24228 0.25000 0.26248 Eigenvalues --- 0.26293 0.26870 0.27460 0.28325 0.28426 Eigenvalues --- 0.29640 0.30679 0.30944 0.31890 0.31897 Eigenvalues --- 0.31921 0.31958 0.31970 0.32074 0.32127 Eigenvalues --- 0.33062 0.33387 0.35004 0.44253 0.50870 Eigenvalues --- 0.51288 0.95305 0.97565 RFO step: Lambda=-4.58435514D-05 EMin= 3.55230703D-03 Quartic linear search produced a step of 0.14555. Iteration 1 RMS(Cart)= 0.00258752 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86028 -0.00019 -0.00021 -0.00050 -0.00070 2.85958 R2 2.94445 0.00029 0.00006 0.00142 0.00148 2.94592 R3 2.94076 -0.00035 -0.00049 -0.00115 -0.00164 2.93912 R4 2.06401 0.00031 0.00094 0.00029 0.00123 2.06524 R5 2.53052 0.00003 -0.00001 0.00025 0.00024 2.53076 R6 2.05198 0.00024 0.00062 0.00028 0.00090 2.05288 R7 2.86028 -0.00019 -0.00021 -0.00050 -0.00070 2.85958 R8 2.05198 0.00024 0.00062 0.00028 0.00090 2.05288 R9 2.94445 0.00029 0.00006 0.00142 0.00148 2.94592 R10 2.06401 0.00031 0.00094 0.00029 0.00123 2.06524 R11 2.94076 -0.00035 -0.00049 -0.00115 -0.00164 2.93912 R12 2.91260 -0.00103 -0.00119 -0.00216 -0.00335 2.90925 R13 2.87564 -0.00050 -0.00021 -0.00166 -0.00187 2.87377 R14 2.07022 0.00030 0.00085 0.00024 0.00109 2.07132 R15 2.87564 -0.00050 -0.00021 -0.00166 -0.00187 2.87377 R16 2.07022 0.00030 0.00085 0.00024 0.00109 2.07132 R17 2.63345 -0.00171 -0.00126 -0.00291 -0.00418 2.62927 R18 2.26096 0.00149 0.00065 0.00122 0.00186 2.26282 R19 2.63345 -0.00171 -0.00126 -0.00291 -0.00418 2.62927 R20 2.26096 0.00149 0.00065 0.00122 0.00186 2.26282 R21 2.94288 -0.00017 -0.00047 -0.00077 -0.00124 2.94165 R22 2.07144 0.00038 0.00082 0.00062 0.00144 2.07289 R23 2.06666 0.00031 0.00085 0.00037 0.00122 2.06788 R24 2.07144 0.00038 0.00082 0.00062 0.00144 2.07289 R25 2.06666 0.00031 0.00085 0.00037 0.00122 2.06788 A1 1.88869 0.00003 -0.00019 0.00014 -0.00006 1.88864 A2 1.88764 -0.00003 -0.00046 -0.00046 -0.00093 1.88671 A3 1.96624 -0.00006 -0.00038 0.00016 -0.00023 1.96602 A4 1.85773 -0.00013 0.00044 -0.00076 -0.00032 1.85740 A5 1.91395 0.00011 0.00063 0.00035 0.00098 1.91493 A6 1.94554 0.00008 0.00000 0.00051 0.00052 1.94605 A7 1.99838 -0.00002 -0.00001 0.00020 0.00018 1.99856 A8 2.11746 0.00016 0.00030 0.00073 0.00103 2.11848 A9 2.16735 -0.00014 -0.00029 -0.00092 -0.00121 2.16614 A10 1.99838 -0.00002 -0.00001 0.00020 0.00018 1.99856 A11 2.16735 -0.00014 -0.00029 -0.00092 -0.00121 2.16614 A12 2.11746 0.00016 0.00030 0.00073 0.00103 2.11848 A13 1.88869 0.00003 -0.00019 0.00014 -0.00006 1.88864 A14 1.96624 -0.00006 -0.00038 0.00016 -0.00023 1.96602 A15 1.88764 -0.00003 -0.00046 -0.00046 -0.00093 1.88671 A16 1.91395 0.00011 0.00063 0.00035 0.00098 1.91493 A17 1.85773 -0.00013 0.00044 -0.00076 -0.00032 1.85740 A18 1.94554 0.00008 0.00000 0.00051 0.00052 1.94605 A19 1.91552 0.00011 0.00016 0.00037 0.00053 1.91605 A20 1.96397 0.00004 0.00019 -0.00217 -0.00198 1.96199 A21 1.91001 -0.00011 -0.00006 -0.00136 -0.00142 1.90859 A22 1.82363 -0.00022 -0.00033 -0.00013 -0.00047 1.82317 A23 1.96779 0.00008 0.00001 0.00267 0.00268 1.97047 A24 1.88242 0.00011 0.00003 0.00070 0.00072 1.88314 A25 1.91552 0.00011 0.00016 0.00037 0.00053 1.91605 A26 1.96397 0.00004 0.00019 -0.00217 -0.00198 1.96199 A27 1.91001 -0.00011 -0.00006 -0.00136 -0.00142 1.90859 A28 1.82363 -0.00022 -0.00033 -0.00013 -0.00047 1.82317 A29 1.96779 0.00008 0.00001 0.00267 0.00268 1.97047 A30 1.88242 0.00011 0.00003 0.00070 0.00072 1.88314 A31 1.91602 0.00011 0.00078 -0.00000 0.00072 1.91675 A32 2.24833 -0.00059 -0.00087 -0.00210 -0.00300 2.24533 A33 2.11882 0.00048 0.00017 0.00213 0.00228 2.12109 A34 1.94451 0.00021 -0.00070 0.00074 0.00002 1.94453 A35 1.91602 0.00011 0.00078 -0.00000 0.00072 1.91675 A36 2.24833 -0.00059 -0.00087 -0.00210 -0.00300 2.24533 A37 2.11882 0.00048 0.00017 0.00213 0.00228 2.12109 A38 1.91050 0.00003 0.00010 0.00043 0.00053 1.91103 A39 1.91010 0.00006 0.00018 0.00072 0.00090 1.91100 A40 1.90277 -0.00004 0.00004 -0.00041 -0.00037 1.90240 A41 1.93683 -0.00003 0.00002 0.00012 0.00014 1.93697 A42 1.93419 0.00005 -0.00002 0.00048 0.00046 1.93465 A43 1.86874 -0.00007 -0.00032 -0.00138 -0.00171 1.86703 A44 1.91050 0.00003 0.00010 0.00043 0.00053 1.91103 A45 1.91010 0.00006 0.00018 0.00072 0.00090 1.91100 A46 1.90277 -0.00004 0.00004 -0.00041 -0.00037 1.90240 A47 1.93683 -0.00003 0.00002 0.00012 0.00014 1.93697 A48 1.93419 0.00005 -0.00002 0.00048 0.00046 1.93465 A49 1.86874 -0.00007 -0.00032 -0.00138 -0.00171 1.86703 D1 0.99928 -0.00015 -0.00005 -0.00072 -0.00077 0.99850 D2 -2.14525 -0.00010 -0.00000 -0.00041 -0.00041 -2.14566 D3 -1.00655 0.00000 -0.00023 0.00034 0.00011 -1.00644 D4 2.13210 0.00005 -0.00018 0.00065 0.00048 2.13258 D5 3.11832 -0.00004 0.00036 -0.00008 0.00027 3.11860 D6 -0.02621 0.00001 0.00041 0.00023 0.00064 -0.02557 D7 -0.94963 0.00007 -0.00004 0.00058 0.00054 -0.94909 D8 1.07306 -0.00011 -0.00023 -0.00065 -0.00088 1.07218 D9 -3.11764 -0.00002 -0.00012 -0.00210 -0.00222 -3.11986 D10 1.07574 -0.00002 -0.00045 -0.00028 -0.00073 1.07502 D11 3.09844 -0.00020 -0.00064 -0.00151 -0.00215 3.09628 D12 -1.09226 -0.00011 -0.00053 -0.00296 -0.00349 -1.09575 D13 -3.10066 0.00006 0.00016 0.00008 0.00025 -3.10042 D14 -1.07797 -0.00012 -0.00003 -0.00115 -0.00118 -1.07915 D15 1.01452 -0.00003 0.00008 -0.00260 -0.00252 1.01200 D16 0.95364 0.00003 0.00026 -0.00022 0.00005 0.95368 D17 3.07985 0.00004 0.00046 0.00067 0.00113 3.08098 D18 -1.16471 -0.00003 0.00020 -0.00081 -0.00062 -1.16533 D19 -1.07245 0.00007 0.00049 0.00024 0.00073 -1.07172 D20 1.05376 0.00008 0.00069 0.00113 0.00181 1.05558 D21 3.09240 0.00001 0.00042 -0.00036 0.00007 3.09246 D22 3.12438 -0.00002 -0.00055 -0.00000 -0.00055 3.12383 D23 -1.03259 -0.00001 -0.00035 0.00089 0.00054 -1.03205 D24 1.00604 -0.00008 -0.00061 -0.00060 -0.00121 1.00483 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.13856 0.00005 0.00006 0.00032 0.00038 3.13894 D27 -3.13856 -0.00005 -0.00006 -0.00032 -0.00038 -3.13894 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.99928 0.00015 0.00005 0.00072 0.00077 -0.99850 D30 -3.11832 0.00004 -0.00036 0.00008 -0.00027 -3.11860 D31 1.00655 -0.00000 0.00023 -0.00034 -0.00011 1.00644 D32 2.14525 0.00010 0.00000 0.00041 0.00041 2.14566 D33 0.02621 -0.00001 -0.00041 -0.00023 -0.00064 0.02557 D34 -2.13210 -0.00005 0.00018 -0.00065 -0.00048 -2.13258 D35 0.94963 -0.00007 0.00004 -0.00058 -0.00054 0.94909 D36 -1.07306 0.00011 0.00023 0.00065 0.00088 -1.07218 D37 3.11764 0.00002 0.00012 0.00210 0.00222 3.11986 D38 3.10066 -0.00006 -0.00016 -0.00008 -0.00025 3.10042 D39 1.07797 0.00012 0.00003 0.00115 0.00118 1.07915 D40 -1.01452 0.00003 -0.00008 0.00260 0.00252 -1.01200 D41 -1.07574 0.00002 0.00045 0.00028 0.00073 -1.07502 D42 -3.09844 0.00020 0.00064 0.00151 0.00215 -3.09628 D43 1.09226 0.00011 0.00053 0.00296 0.00349 1.09575 D44 -0.95364 -0.00003 -0.00026 0.00022 -0.00005 -0.95368 D45 -3.07985 -0.00004 -0.00046 -0.00067 -0.00113 -3.08098 D46 1.16471 0.00003 -0.00020 0.00081 0.00062 1.16533 D47 1.07245 -0.00007 -0.00049 -0.00024 -0.00073 1.07172 D48 -1.05376 -0.00008 -0.00069 -0.00113 -0.00181 -1.05558 D49 -3.09240 -0.00001 -0.00042 0.00036 -0.00007 -3.09246 D50 -3.12438 0.00002 0.00055 0.00000 0.00055 -3.12383 D51 1.03259 0.00001 0.00035 -0.00089 -0.00054 1.03205 D52 -1.00604 0.00008 0.00061 0.00060 0.00121 -1.00483 D53 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D54 -2.10971 0.00002 -0.00012 0.00245 0.00233 -2.10738 D55 2.13400 -0.00002 0.00005 0.00036 0.00040 2.13441 D56 2.10971 -0.00002 0.00012 -0.00245 -0.00233 2.10738 D57 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D58 -2.03947 -0.00004 0.00016 -0.00210 -0.00193 -2.04140 D59 -2.13400 0.00002 -0.00005 -0.00036 -0.00040 -2.13441 D60 2.03947 0.00004 -0.00016 0.00210 0.00193 2.04140 D61 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.10141 -0.00004 -0.00197 -0.00682 -0.00880 2.09261 D63 -1.03466 -0.00007 0.00416 -0.01246 -0.00831 -1.04297 D64 0.02422 -0.00006 -0.00206 -0.00605 -0.00812 0.01611 D65 -3.11185 -0.00008 0.00407 -0.01169 -0.00762 -3.11948 D66 -2.07338 -0.00009 -0.00191 -0.00941 -0.01132 -2.08471 D67 1.07373 -0.00011 0.00422 -0.01505 -0.01083 1.06290 D68 -2.10141 0.00004 0.00197 0.00682 0.00880 -2.09261 D69 1.03466 0.00007 -0.00416 0.01246 0.00831 1.04297 D70 -0.02422 0.00006 0.00206 0.00605 0.00812 -0.01611 D71 3.11185 0.00008 -0.00407 0.01169 0.00762 3.11948 D72 2.07338 0.00009 0.00191 0.00941 0.01132 2.08471 D73 -1.07373 0.00011 -0.00422 0.01505 0.01083 -1.06290 D74 0.04163 -0.00009 -0.00357 -0.01037 -0.01395 0.02768 D75 -3.09492 -0.00011 0.00200 -0.01551 -0.01348 -3.10840 D76 -0.04163 0.00009 0.00357 0.01037 0.01395 -0.02768 D77 3.09492 0.00011 -0.00200 0.01551 0.01348 3.10840 D78 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D79 -2.11007 -0.00007 -0.00030 -0.00127 -0.00157 -2.11164 D80 2.09926 0.00000 0.00010 0.00007 0.00018 2.09943 D81 2.11007 0.00007 0.00030 0.00127 0.00157 2.11164 D82 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D83 -2.07386 0.00007 0.00040 0.00134 0.00175 -2.07212 D84 -2.09926 -0.00000 -0.00010 -0.00007 -0.00018 -2.09943 D85 2.07386 -0.00007 -0.00040 -0.00134 -0.00175 2.07212 D86 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.019867 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-2.900155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007003 0.010740 0.023440 2 6 0 -0.012433 0.011450 1.536652 3 6 0 1.204114 0.011450 2.096578 4 6 0 2.350024 0.010740 1.108281 5 6 0 2.194921 -1.234539 0.183381 6 6 0 0.796431 -1.234539 -0.460286 7 6 0 0.168636 -2.542507 -0.004511 8 8 0 1.070137 -3.248247 0.786114 9 6 0 2.257022 -2.542507 0.956685 10 8 0 3.147141 -2.968843 1.634748 11 8 0 -0.925344 -2.968843 -0.239646 12 1 0 0.831139 -1.241333 -1.555809 13 1 0 3.004510 -1.241334 -0.555497 14 1 0 3.327225 -0.012434 1.597080 15 6 0 2.199788 1.259448 0.193313 16 6 0 0.785721 1.259448 -0.457523 17 1 0 0.857141 1.248425 -1.552064 18 1 0 0.230531 2.161484 -0.182693 19 1 0 2.984755 1.248425 -0.572813 20 1 0 2.352114 2.161484 0.793783 21 1 0 1.381468 0.014302 3.168339 22 1 0 -0.941895 0.014302 2.098992 23 1 0 -1.013855 -0.012434 -0.400937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513222 0.000000 3 C 2.400981 1.339218 0.000000 4 C 2.594698 2.400981 1.513222 0.000000 5 C 2.534714 2.873368 2.488877 1.558916 0.000000 6 C 1.558916 2.488877 2.873368 2.534714 1.539506 7 C 2.559434 2.988422 3.465470 3.537772 2.419073 8 O 3.516091 3.515805 3.515805 3.516091 2.383997 9 C 3.537772 3.465470 2.988422 2.559434 1.520736 10 O 4.628484 4.344500 3.587588 3.128975 2.453773 11 O 3.128975 3.587588 4.344500 4.628484 3.594832 12 H 2.182704 3.441568 3.879240 3.312412 2.210142 13 H 3.312412 3.879240 3.441568 2.182704 1.096094 14 H 3.686999 3.340290 2.181208 1.092878 2.184995 15 C 2.541270 2.873323 2.484207 1.555316 2.494012 16 C 1.555316 2.484207 2.873323 2.541270 2.935400 17 H 2.181931 3.438958 3.868215 3.292112 3.311576 18 H 2.173617 2.763662 3.281095 3.283986 3.940281 19 H 3.292112 3.868215 3.438958 2.181931 2.713075 20 H 3.283986 3.281095 2.763662 2.173617 3.454023 21 H 3.437769 2.146013 1.086340 2.276391 3.336358 22 H 2.276391 1.086340 2.146013 3.437769 3.881854 23 H 1.092878 2.181208 3.340290 3.686999 3.482989 6 7 8 9 10 6 C 0.000000 7 C 1.520736 0.000000 8 O 2.383997 1.391351 0.000000 9 C 2.419073 2.298967 1.391351 0.000000 10 O 3.594832 3.426430 2.261016 1.197432 0.000000 11 O 2.453773 1.197432 2.261016 3.426430 4.483134 12 H 1.096094 2.130373 3.093448 3.168410 4.304394 13 H 2.210142 3.168410 3.093448 2.130373 2.793171 14 H 3.482989 4.352361 4.027729 2.820765 2.962129 15 C 2.935400 4.315040 4.684745 3.878257 4.566581 16 C 2.494012 3.878257 4.684745 4.315040 5.275637 17 H 2.713075 4.152123 5.072721 4.756538 5.760662 18 H 3.454023 4.707771 5.559560 5.247131 6.174947 19 H 3.311576 4.756538 5.072721 4.152123 4.762882 20 H 3.940281 5.247131 5.559560 4.707771 5.259235 21 H 3.881854 4.251495 4.051684 3.492174 3.790602 22 H 3.336358 3.492174 4.051684 4.251495 5.082804 23 H 2.184995 2.820765 4.027729 4.352361 5.495295 11 12 13 14 15 11 O 0.000000 12 H 2.793171 0.000000 13 H 4.304394 2.392523 0.000000 14 H 5.495295 4.204919 2.499586 0.000000 15 C 5.275637 3.344627 2.731703 2.204396 0.000000 16 C 4.566581 2.731703 3.344627 3.506896 1.556654 17 H 4.762882 2.489897 3.435584 4.196211 2.202081 18 H 5.259235 3.718245 4.406031 4.181271 2.198413 19 H 5.760662 3.435584 2.489897 2.532881 1.096924 20 H 6.174947 4.406031 3.718245 2.514368 1.094274 21 H 5.082804 4.919050 4.251804 2.501108 3.327284 22 H 3.790602 4.251804 4.919050 4.298606 3.879713 23 H 2.962129 2.499586 4.204919 4.778813 3.506896 16 17 18 19 20 16 C 0.000000 17 H 1.096924 0.000000 18 H 1.094274 1.761106 0.000000 19 H 2.202081 2.342152 2.927733 0.000000 20 H 2.198413 2.927733 2.335513 1.761106 0.000000 21 H 3.879713 4.907156 4.143001 4.253211 3.345304 22 H 3.327284 4.253211 3.345304 4.907156 4.143001 23 H 2.204396 2.532881 2.514368 4.196211 4.181271 21 22 23 21 H 0.000000 22 H 2.557639 0.000000 23 H 4.298606 2.501108 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096446 -1.060749 -1.297349 2 6 0 1.469963 -0.964649 -0.669609 3 6 0 1.469963 -0.964649 0.669609 4 6 0 0.096446 -1.060749 1.297349 5 6 0 -0.764522 0.126936 0.769753 6 6 0 -0.764522 0.126936 -0.769753 7 6 0 -0.181652 1.479231 -1.149484 8 8 0 0.109170 2.207220 0.000000 9 6 0 -0.181652 1.479231 1.149484 10 8 0 0.031564 1.921654 2.241567 11 8 0 0.031564 1.921654 -2.241567 12 1 0 -1.772187 0.062722 -1.196261 13 1 0 -1.772187 0.062722 1.196261 14 1 0 0.130189 -1.035139 2.389406 15 6 0 -0.582201 -2.360389 0.778327 16 6 0 -0.582201 -2.360389 -0.778327 17 1 0 -1.604584 -2.421400 -1.171076 18 1 0 -0.038191 -3.226318 -1.167756 19 1 0 -1.604584 -2.421400 1.171076 20 1 0 -0.038191 -3.226318 1.167756 21 1 0 2.367376 -0.904255 1.278819 22 1 0 2.367376 -0.904255 -1.278819 23 1 0 0.130189 -1.035139 -2.389406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838959 0.8937298 0.6623812 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1907252533 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 8.45D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610388/Gau-4329.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000031 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (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") 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) = -612.758306440 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193556 0.000183879 -0.000004781 2 6 -0.000134678 0.000013818 0.000041396 3 6 0.000056148 0.000013818 0.000129225 4 6 0.000129518 0.000183879 0.000143916 5 6 0.000088024 -0.000141812 -0.000373909 6 6 0.000226773 -0.000141812 -0.000310049 7 6 0.000512856 -0.000326696 0.000629057 8 8 0.000126396 0.000670550 -0.000274620 9 6 -0.000811389 -0.000326696 0.000019563 10 8 0.000094337 -0.000092420 -0.000033576 11 8 -0.000035851 -0.000092420 -0.000093496 12 1 -0.000065026 0.000079445 0.000109689 13 1 -0.000041028 0.000079445 0.000120734 14 1 -0.000123858 -0.000037290 -0.000077022 15 6 -0.000000848 -0.000000616 -0.000001441 16 6 0.000001646 -0.000000616 -0.000000293 17 1 -0.000007234 0.000033739 0.000075905 18 1 0.000037214 -0.000039277 -0.000055081 19 1 -0.000052953 0.000033739 0.000054862 20 1 0.000017636 -0.000039277 -0.000064092 21 1 -0.000058818 -0.000008046 -0.000075531 22 1 0.000095628 -0.000008046 -0.000004446 23 1 0.000139062 -0.000037290 0.000043989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811389 RMS 0.000200068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632974 RMS 0.000087394 Search for a local minimum. Step number 6 out of a maximum of 138 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 2 3 4 5 6 DE= -3.42D-05 DEPred=-2.90D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 8.4853D-01 1.3608D-01 Trust test= 1.18D+00 RLast= 4.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00355 0.00574 0.00656 0.00943 0.01215 Eigenvalues --- 0.01672 0.01887 0.01957 0.02778 0.03077 Eigenvalues --- 0.03665 0.03838 0.04194 0.04430 0.04602 Eigenvalues --- 0.04834 0.04931 0.04979 0.05039 0.05447 Eigenvalues --- 0.05717 0.06475 0.07479 0.07756 0.07782 Eigenvalues --- 0.08125 0.08150 0.08842 0.09456 0.10504 Eigenvalues --- 0.12146 0.15820 0.16000 0.16273 0.18657 Eigenvalues --- 0.21562 0.24223 0.24389 0.25000 0.26195 Eigenvalues --- 0.26291 0.26686 0.27462 0.28308 0.28427 Eigenvalues --- 0.29639 0.30700 0.31403 0.31816 0.31890 Eigenvalues --- 0.31921 0.31970 0.31970 0.32074 0.32125 Eigenvalues --- 0.33111 0.33387 0.34710 0.44031 0.50871 Eigenvalues --- 0.51271 0.96588 0.97565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-5.76584294D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37617 -0.37617 Iteration 1 RMS(Cart)= 0.00094541 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 ClnCor: largest displacement from symmetrization is 4.16D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85958 0.00003 -0.00027 0.00019 -0.00007 2.85950 R2 2.94592 0.00018 0.00056 0.00052 0.00108 2.94700 R3 2.93912 0.00001 -0.00062 0.00045 -0.00016 2.93896 R4 2.06524 -0.00014 0.00046 -0.00069 -0.00023 2.06501 R5 2.53076 -0.00000 0.00009 -0.00006 0.00003 2.53079 R6 2.05288 -0.00008 0.00034 -0.00043 -0.00009 2.05280 R7 2.85958 0.00003 -0.00027 0.00019 -0.00007 2.85950 R8 2.05288 -0.00008 0.00034 -0.00043 -0.00009 2.05280 R9 2.94592 0.00018 0.00056 0.00052 0.00108 2.94700 R10 2.06524 -0.00014 0.00046 -0.00069 -0.00023 2.06501 R11 2.93912 0.00001 -0.00062 0.00045 -0.00016 2.93896 R12 2.90925 -0.00019 -0.00126 0.00059 -0.00067 2.90858 R13 2.87377 0.00010 -0.00070 0.00091 0.00021 2.87398 R14 2.07132 -0.00011 0.00041 -0.00065 -0.00024 2.07108 R15 2.87377 0.00010 -0.00070 0.00091 0.00021 2.87398 R16 2.07132 -0.00011 0.00041 -0.00065 -0.00024 2.07108 R17 2.62927 -0.00063 -0.00157 -0.00019 -0.00176 2.62751 R18 2.26282 0.00008 0.00070 -0.00041 0.00029 2.26311 R19 2.62927 -0.00063 -0.00157 -0.00019 -0.00176 2.62751 R20 2.26282 0.00008 0.00070 -0.00041 0.00029 2.26311 R21 2.94165 0.00001 -0.00046 0.00010 -0.00037 2.94128 R22 2.07289 -0.00008 0.00054 -0.00059 -0.00004 2.07284 R23 2.06788 -0.00007 0.00046 -0.00043 0.00002 2.06790 R24 2.07289 -0.00008 0.00054 -0.00059 -0.00004 2.07284 R25 2.06788 -0.00007 0.00046 -0.00043 0.00002 2.06790 A1 1.88864 0.00003 -0.00002 0.00021 0.00019 1.88883 A2 1.88671 0.00000 -0.00035 0.00031 -0.00004 1.88668 A3 1.96602 -0.00002 -0.00009 0.00014 0.00006 1.96607 A4 1.85740 -0.00004 -0.00012 0.00009 -0.00003 1.85737 A5 1.91493 -0.00001 0.00037 -0.00077 -0.00041 1.91452 A6 1.94605 0.00003 0.00019 0.00003 0.00023 1.94628 A7 1.99856 -0.00000 0.00007 -0.00013 -0.00006 1.99850 A8 2.11848 0.00005 0.00039 0.00004 0.00043 2.11892 A9 2.16614 -0.00004 -0.00046 0.00009 -0.00037 2.16577 A10 1.99856 -0.00000 0.00007 -0.00013 -0.00006 1.99850 A11 2.16614 -0.00004 -0.00046 0.00009 -0.00037 2.16577 A12 2.11848 0.00005 0.00039 0.00004 0.00043 2.11892 A13 1.88864 0.00003 -0.00002 0.00021 0.00019 1.88883 A14 1.96602 -0.00002 -0.00009 0.00014 0.00006 1.96607 A15 1.88671 0.00000 -0.00035 0.00031 -0.00004 1.88668 A16 1.91493 -0.00001 0.00037 -0.00077 -0.00041 1.91452 A17 1.85740 -0.00004 -0.00012 0.00009 -0.00003 1.85737 A18 1.94605 0.00003 0.00019 0.00003 0.00023 1.94628 A19 1.91605 0.00001 0.00020 -0.00028 -0.00008 1.91598 A20 1.96199 0.00007 -0.00075 0.00020 -0.00054 1.96145 A21 1.90859 -0.00006 -0.00054 -0.00026 -0.00079 1.90780 A22 1.82317 -0.00013 -0.00018 -0.00020 -0.00038 1.82279 A23 1.97047 0.00005 0.00101 0.00011 0.00112 1.97159 A24 1.88314 0.00005 0.00027 0.00046 0.00073 1.88387 A25 1.91605 0.00001 0.00020 -0.00028 -0.00008 1.91598 A26 1.96199 0.00007 -0.00075 0.00020 -0.00054 1.96145 A27 1.90859 -0.00006 -0.00054 -0.00026 -0.00079 1.90780 A28 1.82317 -0.00013 -0.00018 -0.00020 -0.00038 1.82279 A29 1.97047 0.00005 0.00101 0.00011 0.00112 1.97159 A30 1.88314 0.00005 0.00027 0.00046 0.00073 1.88387 A31 1.91675 0.00006 0.00027 0.00011 0.00037 1.91712 A32 2.24533 -0.00001 -0.00113 0.00073 -0.00039 2.24494 A33 2.12109 -0.00005 0.00086 -0.00084 0.00002 2.12112 A34 1.94453 0.00014 0.00001 0.00016 0.00015 1.94468 A35 1.91675 0.00006 0.00027 0.00011 0.00037 1.91712 A36 2.24533 -0.00001 -0.00113 0.00073 -0.00039 2.24494 A37 2.12109 -0.00005 0.00086 -0.00084 0.00002 2.12112 A38 1.91103 -0.00000 0.00020 -0.00018 0.00002 1.91105 A39 1.91100 0.00001 0.00034 -0.00019 0.00015 1.91115 A40 1.90240 0.00001 -0.00014 0.00045 0.00031 1.90271 A41 1.93697 -0.00001 0.00005 -0.00017 -0.00012 1.93685 A42 1.93465 0.00000 0.00017 -0.00010 0.00007 1.93472 A43 1.86703 -0.00002 -0.00064 0.00021 -0.00043 1.86660 A44 1.91103 -0.00000 0.00020 -0.00018 0.00002 1.91105 A45 1.91100 0.00001 0.00034 -0.00019 0.00015 1.91115 A46 1.90240 0.00001 -0.00014 0.00045 0.00031 1.90271 A47 1.93697 -0.00001 0.00005 -0.00017 -0.00012 1.93685 A48 1.93465 0.00000 0.00017 -0.00010 0.00007 1.93472 A49 1.86703 -0.00002 -0.00064 0.00021 -0.00043 1.86660 D1 0.99850 -0.00004 -0.00029 0.00029 -0.00000 0.99850 D2 -2.14566 -0.00001 -0.00015 0.00043 0.00027 -2.14539 D3 -1.00644 -0.00000 0.00004 -0.00008 -0.00004 -1.00648 D4 2.13258 0.00002 0.00018 0.00005 0.00023 2.13281 D5 3.11860 -0.00004 0.00010 -0.00045 -0.00035 3.11825 D6 -0.02557 -0.00002 0.00024 -0.00031 -0.00007 -0.02564 D7 -0.94909 0.00002 0.00020 -0.00021 -0.00000 -0.94909 D8 1.07218 -0.00008 -0.00033 -0.00051 -0.00085 1.07133 D9 -3.11986 -0.00001 -0.00083 0.00002 -0.00082 -3.12067 D10 1.07502 0.00002 -0.00027 0.00031 0.00003 1.07505 D11 3.09628 -0.00009 -0.00081 0.00000 -0.00081 3.09547 D12 -1.09575 -0.00001 -0.00131 0.00053 -0.00078 -1.09653 D13 -3.10042 0.00003 0.00009 -0.00003 0.00006 -3.10035 D14 -1.07915 -0.00007 -0.00044 -0.00034 -0.00078 -1.07994 D15 1.01200 0.00000 -0.00095 0.00019 -0.00075 1.01124 D16 0.95368 0.00000 0.00002 0.00007 0.00009 0.95377 D17 3.08098 0.00000 0.00043 -0.00038 0.00005 3.08103 D18 -1.16533 -0.00001 -0.00023 0.00003 -0.00020 -1.16553 D19 -1.07172 -0.00001 0.00027 -0.00037 -0.00010 -1.07182 D20 1.05558 -0.00001 0.00068 -0.00082 -0.00014 1.05544 D21 3.09246 -0.00002 0.00002 -0.00042 -0.00039 3.09207 D22 3.12383 0.00001 -0.00021 0.00049 0.00029 3.12412 D23 -1.03205 0.00001 0.00020 0.00005 0.00025 -1.03181 D24 1.00483 -0.00000 -0.00046 0.00045 -0.00001 1.00482 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.13894 0.00002 0.00014 0.00014 0.00028 3.13922 D27 -3.13894 -0.00002 -0.00014 -0.00014 -0.00028 -3.13922 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.99850 0.00004 0.00029 -0.00029 0.00000 -0.99850 D30 -3.11860 0.00004 -0.00010 0.00045 0.00035 -3.11825 D31 1.00644 0.00000 -0.00004 0.00008 0.00004 1.00648 D32 2.14566 0.00001 0.00015 -0.00043 -0.00027 2.14539 D33 0.02557 0.00002 -0.00024 0.00031 0.00007 0.02564 D34 -2.13258 -0.00002 -0.00018 -0.00005 -0.00023 -2.13281 D35 0.94909 -0.00002 -0.00020 0.00021 0.00000 0.94909 D36 -1.07218 0.00008 0.00033 0.00051 0.00085 -1.07133 D37 3.11986 0.00001 0.00083 -0.00002 0.00082 3.12067 D38 3.10042 -0.00003 -0.00009 0.00003 -0.00006 3.10035 D39 1.07915 0.00007 0.00044 0.00034 0.00078 1.07994 D40 -1.01200 -0.00000 0.00095 -0.00019 0.00075 -1.01124 D41 -1.07502 -0.00002 0.00027 -0.00031 -0.00003 -1.07505 D42 -3.09628 0.00009 0.00081 -0.00000 0.00081 -3.09547 D43 1.09575 0.00001 0.00131 -0.00053 0.00078 1.09653 D44 -0.95368 -0.00000 -0.00002 -0.00007 -0.00009 -0.95377 D45 -3.08098 -0.00000 -0.00043 0.00038 -0.00005 -3.08103 D46 1.16533 0.00001 0.00023 -0.00003 0.00020 1.16553 D47 1.07172 0.00001 -0.00027 0.00037 0.00010 1.07182 D48 -1.05558 0.00001 -0.00068 0.00082 0.00014 -1.05544 D49 -3.09246 0.00002 -0.00002 0.00042 0.00039 -3.09207 D50 -3.12383 -0.00001 0.00021 -0.00049 -0.00029 -3.12412 D51 1.03205 -0.00001 -0.00020 -0.00005 -0.00025 1.03181 D52 -1.00483 0.00000 0.00046 -0.00045 0.00001 -1.00482 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -2.10738 -0.00002 0.00088 0.00002 0.00090 -2.10648 D55 2.13441 -0.00003 0.00015 -0.00046 -0.00030 2.13410 D56 2.10738 0.00002 -0.00088 -0.00002 -0.00090 2.10648 D57 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 -2.04140 -0.00001 -0.00072 -0.00048 -0.00120 -2.04260 D59 -2.13441 0.00003 -0.00015 0.00046 0.00030 -2.13410 D60 2.04140 0.00001 0.00072 0.00048 0.00120 2.04260 D61 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D62 2.09261 -0.00002 -0.00331 0.00007 -0.00324 2.08937 D63 -1.04297 -0.00006 -0.00313 -0.00118 -0.00431 -1.04727 D64 0.01611 0.00001 -0.00305 0.00042 -0.00263 0.01347 D65 -3.11948 -0.00004 -0.00287 -0.00083 -0.00370 -3.12317 D66 -2.08471 -0.00001 -0.00426 0.00018 -0.00408 -2.08879 D67 1.06290 -0.00005 -0.00407 -0.00107 -0.00514 1.05775 D68 -2.09261 0.00002 0.00331 -0.00007 0.00324 -2.08937 D69 1.04297 0.00006 0.00313 0.00118 0.00431 1.04727 D70 -0.01611 -0.00001 0.00305 -0.00042 0.00263 -0.01347 D71 3.11948 0.00004 0.00287 0.00083 0.00370 3.12317 D72 2.08471 0.00001 0.00426 -0.00018 0.00408 2.08879 D73 -1.06290 0.00005 0.00407 0.00107 0.00514 -1.05775 D74 0.02768 0.00001 -0.00525 0.00073 -0.00452 0.02316 D75 -3.10840 -0.00003 -0.00507 -0.00042 -0.00549 -3.11390 D76 -0.02768 -0.00001 0.00525 -0.00073 0.00452 -0.02316 D77 3.10840 0.00003 0.00507 0.00042 0.00549 3.11390 D78 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D79 -2.11164 -0.00001 -0.00059 0.00047 -0.00012 -2.11176 D80 2.09943 0.00002 0.00007 0.00038 0.00045 2.09988 D81 2.11164 0.00001 0.00059 -0.00047 0.00012 2.11176 D82 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D83 -2.07212 0.00003 0.00066 -0.00009 0.00057 -2.07155 D84 -2.09943 -0.00002 -0.00007 -0.00038 -0.00045 -2.09988 D85 2.07212 -0.00003 -0.00066 0.00009 -0.00057 2.07155 D86 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.006745 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-2.883377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006911 0.010835 0.023467 2 6 0 -0.012436 0.011532 1.536639 3 6 0 1.204126 0.011532 2.096572 4 6 0 2.349943 0.010835 1.108228 5 6 0 2.194975 -1.234815 0.182840 6 6 0 0.796806 -1.234815 -0.460678 7 6 0 0.169044 -2.542505 -0.003692 8 8 0 1.068494 -3.245933 0.789683 9 6 0 2.256135 -2.542505 0.956909 10 8 0 3.147586 -2.970279 1.632581 11 8 0 -0.923988 -2.970279 -0.241393 12 1 0 0.830288 -1.241141 -1.556114 13 1 0 3.005296 -1.241141 -0.555049 14 1 0 3.327090 -0.012684 1.596850 15 6 0 2.199641 1.259528 0.193397 16 6 0 0.785752 1.259528 -0.457356 17 1 0 0.857301 1.248716 -1.551869 18 1 0 0.230633 2.161726 -0.182862 19 1 0 2.984503 1.248716 -0.572807 20 1 0 2.352176 2.161726 0.793595 21 1 0 1.381079 0.014121 3.168353 22 1 0 -0.941653 0.014121 2.099297 23 1 0 -1.013592 -0.012684 -0.400984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513183 0.000000 3 C 2.400911 1.339234 0.000000 4 C 2.594507 2.400911 1.513183 0.000000 5 C 2.534826 2.873816 2.489484 1.559488 0.000000 6 C 1.559488 2.489484 2.873816 2.534826 1.539153 7 C 2.559539 2.988086 3.464911 3.537263 2.418521 8 O 3.514274 3.512468 3.512468 3.514274 2.383655 9 C 3.537263 3.464911 2.988086 2.559539 1.520846 10 O 4.628946 4.345819 3.589362 3.130211 2.453783 11 O 3.130211 3.589362 4.345819 4.628946 3.594403 12 H 2.182527 3.441584 3.879570 3.312932 2.210515 13 H 3.312932 3.879570 3.441584 2.182527 1.095966 14 H 3.686685 3.340156 2.181120 1.092758 2.185111 15 C 2.541059 2.873166 2.484073 1.555230 2.494370 16 C 1.555230 2.484073 2.873166 2.541059 2.935559 17 H 2.181947 3.438888 3.868078 3.291876 3.311573 18 H 2.173782 2.763892 3.281286 3.284009 3.940668 19 H 3.291876 3.868078 3.438888 2.181947 2.713353 20 H 3.284009 3.281286 2.763892 2.173782 3.454594 21 H 3.437562 2.145782 1.086294 2.276582 3.336998 22 H 2.276582 1.086294 2.145782 3.437562 3.882149 23 H 1.092758 2.181120 3.340156 3.686685 3.482723 6 7 8 9 10 6 C 0.000000 7 C 1.520846 0.000000 8 O 2.383655 1.390419 0.000000 9 C 2.418521 2.297543 1.390419 0.000000 10 O 3.594403 3.425215 2.260329 1.197585 0.000000 11 O 2.453783 1.197585 2.260329 3.425215 4.482130 12 H 1.095966 2.130917 3.094947 3.168891 4.304366 13 H 2.210515 3.168891 3.094947 2.130917 2.792112 14 H 3.482723 4.351434 4.025751 2.820720 2.963252 15 C 2.935559 4.314814 4.683399 3.878349 4.567397 16 C 2.494370 3.878349 4.683399 4.314814 5.276113 17 H 2.713353 4.152578 5.072409 4.756475 5.760733 18 H 3.454594 4.708044 5.557933 5.247048 6.175914 19 H 3.311573 4.756475 5.072409 4.152578 4.763429 20 H 3.940668 5.247048 5.557933 4.708044 5.260612 21 H 3.882149 4.250557 4.047682 3.491783 3.792860 22 H 3.336998 3.491783 4.047682 4.250557 5.083930 23 H 2.185111 2.820720 4.025751 4.351434 5.495285 11 12 13 14 15 11 O 0.000000 12 H 2.792112 0.000000 13 H 4.304366 2.394325 0.000000 14 H 5.495285 4.205271 2.498665 0.000000 15 C 5.276113 3.345036 2.731776 2.204391 0.000000 16 C 4.567397 2.731776 3.345036 3.506662 1.556459 17 H 4.763429 2.490007 3.436120 4.195881 2.201806 18 H 5.260612 3.718186 4.406448 4.181324 2.198300 19 H 5.760733 3.436120 2.490007 2.532964 1.096902 20 H 6.175914 4.406448 3.718186 2.514703 1.094287 21 H 5.083930 4.919314 4.251763 2.501460 3.327378 22 H 3.792860 4.251763 4.919314 4.298294 3.879590 23 H 2.963252 2.498665 4.205271 4.778374 3.506662 16 17 18 19 20 16 C 0.000000 17 H 1.096902 0.000000 18 H 1.094287 1.760818 0.000000 19 H 2.201806 2.341698 2.927361 0.000000 20 H 2.198300 2.927361 2.335468 1.760818 0.000000 21 H 3.879590 4.907042 4.143232 4.253407 3.345849 22 H 3.327378 4.253407 3.345849 4.907042 4.143232 23 H 2.204391 2.532964 2.514703 4.195881 4.181324 21 22 23 21 H 0.000000 22 H 2.556944 0.000000 23 H 4.298294 2.501460 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096490 -1.060883 -1.297253 2 6 0 1.470006 -0.964721 -0.669617 3 6 0 1.470006 -0.964721 0.669617 4 6 0 0.096490 -1.060883 1.297253 5 6 0 -0.765045 0.127105 0.769576 6 6 0 -0.765045 0.127105 -0.769576 7 6 0 -0.181120 1.479220 -1.148771 8 8 0 0.113186 2.205150 0.000000 9 6 0 -0.181120 1.479220 1.148771 10 8 0 0.029258 1.922893 2.241065 11 8 0 0.029258 1.922893 -2.241065 12 1 0 -1.772085 0.062430 -1.197163 13 1 0 -1.772085 0.062430 1.197163 14 1 0 0.130068 -1.034938 2.389187 15 6 0 -0.581959 -2.360522 0.778229 16 6 0 -0.581959 -2.360522 -0.778229 17 1 0 -1.604354 -2.421783 -1.170849 18 1 0 -0.038241 -3.226617 -1.167734 19 1 0 -1.604354 -2.421783 1.170849 20 1 0 -0.038241 -3.226617 1.167734 21 1 0 2.367583 -0.904020 1.278472 22 1 0 2.367583 -0.904020 -1.278472 23 1 0 0.130068 -1.034938 -2.389187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842460 0.8936381 0.6624596 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2365983150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 8.43D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610388/Gau-4329.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000001 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (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") 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) = -612.758309719 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112150 0.000057725 0.000005697 2 6 -0.000066290 -0.000009713 0.000039079 3 6 0.000013430 -0.000009713 0.000075771 4 6 0.000068613 0.000057725 0.000088895 5 6 0.000121569 0.000032930 -0.000101668 6 6 -0.000001839 0.000032930 -0.000158468 7 6 -0.000030755 -0.000175019 0.000125759 8 8 0.000058436 0.000245385 -0.000126964 9 6 -0.000075524 -0.000175019 0.000105153 10 8 -0.000037121 0.000003275 -0.000033414 11 8 0.000049524 0.000003275 0.000006465 12 1 -0.000013531 0.000011109 0.000064987 13 1 -0.000040564 0.000011109 0.000052544 14 1 -0.000053743 -0.000019156 -0.000043300 15 6 0.000088017 0.000039077 -0.000012744 16 6 -0.000047565 0.000039077 -0.000075146 17 1 -0.000009818 0.000002375 0.000052342 18 1 0.000020803 -0.000063521 -0.000017545 19 1 -0.000033374 0.000002375 0.000041500 20 1 -0.000000203 -0.000063521 -0.000027213 21 1 -0.000010709 -0.000001774 -0.000050003 22 1 0.000044947 -0.000001774 -0.000024387 23 1 0.000067844 -0.000019156 0.000012661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245385 RMS 0.000069629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150280 RMS 0.000029742 Search for a local minimum. Step number 7 out of a maximum of 138 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 2 3 4 5 6 7 DE= -3.28D-06 DEPred=-2.88D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.4853D-01 5.3623D-02 Trust test= 1.14D+00 RLast= 1.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00355 0.00574 0.00664 0.00943 0.01215 Eigenvalues --- 0.01672 0.01887 0.01956 0.02766 0.03077 Eigenvalues --- 0.03664 0.03843 0.04193 0.04429 0.04607 Eigenvalues --- 0.04837 0.04930 0.04970 0.05036 0.05363 Eigenvalues --- 0.05715 0.06479 0.07478 0.07757 0.07812 Eigenvalues --- 0.08118 0.08149 0.08903 0.09454 0.10504 Eigenvalues --- 0.12196 0.15777 0.16000 0.16270 0.18655 Eigenvalues --- 0.21352 0.24221 0.24411 0.25000 0.25842 Eigenvalues --- 0.26291 0.26518 0.28097 0.28427 0.28455 Eigenvalues --- 0.29638 0.30656 0.31322 0.31890 0.31921 Eigenvalues --- 0.31924 0.31970 0.31976 0.32074 0.32131 Eigenvalues --- 0.33165 0.33387 0.34847 0.38673 0.50871 Eigenvalues --- 0.51396 0.96894 0.97565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-4.94998689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15344 -0.17843 0.02499 Iteration 1 RMS(Cart)= 0.00015420 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 7.58D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85950 0.00003 0.00001 0.00004 0.00005 2.85955 R2 2.94700 0.00002 0.00013 0.00004 0.00017 2.94717 R3 2.93896 -0.00000 0.00002 -0.00007 -0.00006 2.93890 R4 2.06501 -0.00007 -0.00007 -0.00009 -0.00015 2.06486 R5 2.53079 0.00003 -0.00000 0.00006 0.00005 2.53084 R6 2.05280 -0.00005 -0.00004 -0.00008 -0.00012 2.05268 R7 2.85950 0.00003 0.00001 0.00004 0.00005 2.85955 R8 2.05280 -0.00005 -0.00004 -0.00008 -0.00012 2.05268 R9 2.94700 0.00002 0.00013 0.00004 0.00017 2.94717 R10 2.06501 -0.00007 -0.00007 -0.00009 -0.00015 2.06486 R11 2.93896 -0.00000 0.00002 -0.00007 -0.00006 2.93890 R12 2.90858 0.00006 -0.00002 0.00028 0.00026 2.90884 R13 2.87398 0.00007 0.00008 0.00017 0.00025 2.87423 R14 2.07108 -0.00007 -0.00006 -0.00011 -0.00018 2.07090 R15 2.87398 0.00007 0.00008 0.00017 0.00025 2.87423 R16 2.07108 -0.00007 -0.00006 -0.00011 -0.00018 2.07090 R17 2.62751 -0.00015 -0.00017 -0.00035 -0.00052 2.62699 R18 2.26311 -0.00005 -0.00000 0.00001 0.00001 2.26312 R19 2.62751 -0.00015 -0.00017 -0.00035 -0.00052 2.62699 R20 2.26311 -0.00005 -0.00000 0.00001 0.00001 2.26312 R21 2.94128 0.00007 -0.00003 0.00021 0.00019 2.94147 R22 2.07284 -0.00005 -0.00004 -0.00007 -0.00011 2.07273 R23 2.06790 -0.00007 -0.00003 -0.00013 -0.00016 2.06774 R24 2.07284 -0.00005 -0.00004 -0.00007 -0.00011 2.07273 R25 2.06790 -0.00007 -0.00003 -0.00013 -0.00016 2.06774 A1 1.88883 0.00001 0.00003 -0.00000 0.00003 1.88886 A2 1.88668 0.00001 0.00002 0.00011 0.00013 1.88680 A3 1.96607 0.00000 0.00001 0.00011 0.00013 1.96620 A4 1.85737 -0.00003 0.00000 -0.00024 -0.00024 1.85713 A5 1.91452 -0.00001 -0.00009 -0.00010 -0.00019 1.91434 A6 1.94628 0.00001 0.00002 0.00010 0.00012 1.94640 A7 1.99850 0.00000 -0.00001 0.00006 0.00004 1.99854 A8 2.11892 0.00000 0.00004 -0.00001 0.00003 2.11894 A9 2.16577 -0.00000 -0.00003 -0.00004 -0.00007 2.16570 A10 1.99850 0.00000 -0.00001 0.00006 0.00004 1.99854 A11 2.16577 -0.00000 -0.00003 -0.00004 -0.00007 2.16570 A12 2.11892 0.00000 0.00004 -0.00001 0.00003 2.11894 A13 1.88883 0.00001 0.00003 -0.00000 0.00003 1.88886 A14 1.96607 0.00000 0.00001 0.00011 0.00013 1.96620 A15 1.88668 0.00001 0.00002 0.00011 0.00013 1.88680 A16 1.91452 -0.00001 -0.00009 -0.00010 -0.00019 1.91434 A17 1.85737 -0.00003 0.00000 -0.00024 -0.00024 1.85713 A18 1.94628 0.00001 0.00002 0.00010 0.00012 1.94640 A19 1.91598 0.00000 -0.00003 0.00001 -0.00001 1.91596 A20 1.96145 0.00001 -0.00003 -0.00009 -0.00013 1.96132 A21 1.90780 -0.00001 -0.00009 -0.00003 -0.00012 1.90768 A22 1.82279 -0.00003 -0.00005 -0.00005 -0.00010 1.82269 A23 1.97159 0.00001 0.00010 0.00012 0.00023 1.97181 A24 1.88387 0.00001 0.00009 0.00004 0.00013 1.88400 A25 1.91598 0.00000 -0.00003 0.00001 -0.00001 1.91596 A26 1.96145 0.00001 -0.00003 -0.00009 -0.00013 1.96132 A27 1.90780 -0.00001 -0.00009 -0.00003 -0.00012 1.90768 A28 1.82279 -0.00003 -0.00005 -0.00005 -0.00010 1.82269 A29 1.97159 0.00001 0.00010 0.00012 0.00023 1.97181 A30 1.88387 0.00001 0.00009 0.00004 0.00013 1.88400 A31 1.91712 -0.00004 0.00004 -0.00017 -0.00013 1.91699 A32 2.24494 0.00003 0.00002 0.00004 0.00005 2.24499 A33 2.12112 0.00001 -0.00005 0.00013 0.00008 2.12120 A34 1.94468 0.00013 0.00002 0.00044 0.00046 1.94514 A35 1.91712 -0.00004 0.00004 -0.00017 -0.00013 1.91699 A36 2.24494 0.00003 0.00002 0.00004 0.00005 2.24499 A37 2.12112 0.00001 -0.00005 0.00013 0.00008 2.12120 A38 1.91105 0.00000 -0.00001 0.00004 0.00003 1.91108 A39 1.91115 -0.00000 0.00000 -0.00001 -0.00001 1.91114 A40 1.90271 -0.00001 0.00006 -0.00018 -0.00012 1.90259 A41 1.93685 0.00001 -0.00002 0.00008 0.00005 1.93691 A42 1.93472 0.00000 -0.00000 0.00009 0.00009 1.93481 A43 1.86660 -0.00000 -0.00002 -0.00002 -0.00005 1.86656 A44 1.91105 0.00000 -0.00001 0.00004 0.00003 1.91108 A45 1.91115 -0.00000 0.00000 -0.00001 -0.00001 1.91114 A46 1.90271 -0.00001 0.00006 -0.00018 -0.00012 1.90259 A47 1.93685 0.00001 -0.00002 0.00008 0.00005 1.93691 A48 1.93472 0.00000 -0.00000 0.00009 0.00009 1.93481 A49 1.86660 -0.00000 -0.00002 -0.00002 -0.00005 1.86656 D1 0.99850 -0.00001 0.00002 -0.00006 -0.00004 0.99847 D2 -2.14539 -0.00001 0.00005 -0.00006 -0.00001 -2.14540 D3 -1.00648 0.00001 -0.00001 0.00017 0.00016 -1.00632 D4 2.13281 0.00002 0.00002 0.00016 0.00019 2.13300 D5 3.11825 -0.00001 -0.00006 -0.00011 -0.00017 3.11808 D6 -0.02564 -0.00001 -0.00003 -0.00012 -0.00014 -0.02578 D7 -0.94909 0.00001 -0.00001 0.00008 0.00006 -0.94902 D8 1.07133 -0.00001 -0.00011 -0.00003 -0.00014 1.07119 D9 -3.12067 -0.00000 -0.00007 -0.00007 -0.00014 -3.12081 D10 1.07505 0.00001 0.00002 0.00008 0.00011 1.07516 D11 3.09547 -0.00001 -0.00007 -0.00003 -0.00010 3.09537 D12 -1.09653 0.00000 -0.00003 -0.00006 -0.00010 -1.09663 D13 -3.10035 0.00001 0.00000 0.00000 0.00001 -3.10035 D14 -1.07994 -0.00002 -0.00009 -0.00011 -0.00020 -1.08014 D15 1.01124 -0.00000 -0.00005 -0.00014 -0.00020 1.01105 D16 0.95377 -0.00001 0.00001 -0.00017 -0.00015 0.95362 D17 3.08103 -0.00000 -0.00002 -0.00005 -0.00007 3.08095 D18 -1.16553 -0.00001 -0.00002 -0.00019 -0.00021 -1.16574 D19 -1.07182 -0.00001 -0.00003 -0.00010 -0.00013 -1.07195 D20 1.05544 -0.00000 -0.00007 0.00001 -0.00005 1.05539 D21 3.09207 -0.00001 -0.00006 -0.00012 -0.00018 3.09189 D22 3.12412 0.00000 0.00006 0.00012 0.00018 3.12430 D23 -1.03181 0.00001 0.00002 0.00023 0.00026 -1.03155 D24 1.00482 0.00001 0.00003 0.00009 0.00012 1.00495 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.13922 0.00000 0.00003 -0.00001 0.00003 3.13925 D27 -3.13922 -0.00000 -0.00003 0.00001 -0.00003 -3.13925 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.99850 0.00001 -0.00002 0.00006 0.00004 -0.99847 D30 -3.11825 0.00001 0.00006 0.00011 0.00017 -3.11808 D31 1.00648 -0.00001 0.00001 -0.00017 -0.00016 1.00632 D32 2.14539 0.00001 -0.00005 0.00006 0.00001 2.14540 D33 0.02564 0.00001 0.00003 0.00012 0.00014 0.02578 D34 -2.13281 -0.00002 -0.00002 -0.00016 -0.00019 -2.13300 D35 0.94909 -0.00001 0.00001 -0.00008 -0.00006 0.94902 D36 -1.07133 0.00001 0.00011 0.00003 0.00014 -1.07119 D37 3.12067 0.00000 0.00007 0.00007 0.00014 3.12081 D38 3.10035 -0.00001 -0.00000 -0.00000 -0.00001 3.10035 D39 1.07994 0.00002 0.00009 0.00011 0.00020 1.08014 D40 -1.01124 0.00000 0.00005 0.00014 0.00020 -1.01105 D41 -1.07505 -0.00001 -0.00002 -0.00008 -0.00011 -1.07516 D42 -3.09547 0.00001 0.00007 0.00003 0.00010 -3.09537 D43 1.09653 -0.00000 0.00003 0.00006 0.00010 1.09663 D44 -0.95377 0.00001 -0.00001 0.00017 0.00015 -0.95362 D45 -3.08103 0.00000 0.00002 0.00005 0.00007 -3.08095 D46 1.16553 0.00001 0.00002 0.00019 0.00021 1.16574 D47 1.07182 0.00001 0.00003 0.00010 0.00013 1.07195 D48 -1.05544 0.00000 0.00007 -0.00001 0.00005 -1.05539 D49 -3.09207 0.00001 0.00006 0.00012 0.00018 -3.09189 D50 -3.12412 -0.00000 -0.00006 -0.00012 -0.00018 -3.12430 D51 1.03181 -0.00001 -0.00002 -0.00023 -0.00026 1.03155 D52 -1.00482 -0.00001 -0.00003 -0.00009 -0.00012 -1.00495 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -2.10648 0.00000 0.00008 0.00013 0.00021 -2.10627 D55 2.13410 -0.00000 -0.00006 0.00006 0.00000 2.13411 D56 2.10648 -0.00000 -0.00008 -0.00013 -0.00021 2.10627 D57 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D58 -2.04260 -0.00000 -0.00014 -0.00007 -0.00021 -2.04281 D59 -2.13410 0.00000 0.00006 -0.00006 -0.00000 -2.13411 D60 2.04260 0.00000 0.00014 0.00007 0.00021 2.04281 D61 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 2.08937 -0.00000 -0.00028 0.00002 -0.00026 2.08911 D63 -1.04727 -0.00001 -0.00045 0.00001 -0.00045 -1.04772 D64 0.01347 0.00000 -0.00020 0.00009 -0.00011 0.01336 D65 -3.12317 -0.00000 -0.00038 0.00007 -0.00031 -3.12348 D66 -2.08879 -0.00000 -0.00034 -0.00005 -0.00039 -2.08918 D67 1.05775 -0.00001 -0.00052 -0.00006 -0.00058 1.05717 D68 -2.08937 0.00000 0.00028 -0.00002 0.00026 -2.08911 D69 1.04727 0.00001 0.00045 -0.00001 0.00045 1.04772 D70 -0.01347 -0.00000 0.00020 -0.00009 0.00011 -0.01336 D71 3.12317 0.00000 0.00038 -0.00007 0.00031 3.12348 D72 2.08879 0.00000 0.00034 0.00005 0.00039 2.08918 D73 -1.05775 0.00001 0.00052 0.00006 0.00058 -1.05717 D74 0.02316 0.00001 -0.00035 0.00016 -0.00019 0.02297 D75 -3.11390 0.00000 -0.00051 0.00014 -0.00036 -3.11426 D76 -0.02316 -0.00001 0.00035 -0.00016 0.00019 -0.02297 D77 3.11390 -0.00000 0.00051 -0.00014 0.00036 3.11426 D78 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D79 -2.11176 -0.00000 0.00002 -0.00006 -0.00004 -2.11180 D80 2.09988 -0.00001 0.00006 -0.00014 -0.00008 2.09980 D81 2.11176 0.00000 -0.00002 0.00006 0.00004 2.11180 D82 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D83 -2.07155 -0.00001 0.00004 -0.00008 -0.00003 -2.07158 D84 -2.09988 0.00001 -0.00006 0.00014 0.00008 -2.09980 D85 2.07155 0.00001 -0.00004 0.00008 0.00003 2.07158 D86 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.470476D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5595 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5552 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0928 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3392 -DE/DX = 0.0 ! ! R6 R(2,22) 1.0863 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5132 -DE/DX = 0.0 ! ! R8 R(3,21) 1.0863 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5595 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0928 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.5552 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5392 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.5208 -DE/DX = 0.0001 ! ! R14 R(5,13) 1.096 -DE/DX = -0.0001 ! ! R15 R(6,7) 1.5208 -DE/DX = 0.0001 ! ! R16 R(6,12) 1.096 -DE/DX = -0.0001 ! ! R17 R(7,8) 1.3904 -DE/DX = -0.0002 ! ! R18 R(7,11) 1.1976 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3904 -DE/DX = -0.0002 ! ! R20 R(9,10) 1.1976 -DE/DX = 0.0 ! ! R21 R(15,16) 1.5565 -DE/DX = 0.0001 ! ! R22 R(15,19) 1.0969 -DE/DX = -0.0001 ! ! R23 R(15,20) 1.0943 -DE/DX = -0.0001 ! ! R24 R(16,17) 1.0969 -DE/DX = -0.0001 ! ! R25 R(16,18) 1.0943 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 108.222 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.0987 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.6478 -DE/DX = 0.0 ! ! A4 A(6,1,16) 106.4195 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.6942 -DE/DX = 0.0 ! ! A6 A(16,1,23) 111.5136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5054 -DE/DX = 0.0 ! ! A8 A(1,2,22) 121.4049 -DE/DX = 0.0 ! ! A9 A(3,2,22) 124.0896 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.5054 -DE/DX = 0.0 ! ! A11 A(2,3,21) 124.0896 -DE/DX = 0.0 ! ! A12 A(4,3,21) 121.4049 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.222 -DE/DX = 0.0 ! ! A14 A(3,4,14) 112.6478 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.0987 -DE/DX = 0.0 ! ! A16 A(5,4,14) 109.6942 -DE/DX = 0.0 ! ! A17 A(5,4,15) 106.4195 -DE/DX = 0.0 ! ! A18 A(14,4,15) 111.5136 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.7773 -DE/DX = 0.0 ! ! A20 A(4,5,9) 112.3826 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.3086 -DE/DX = 0.0 ! ! A22 A(6,5,9) 104.438 -DE/DX = 0.0 ! ! A23 A(6,5,13) 112.9636 -DE/DX = 0.0 ! ! A24 A(9,5,13) 107.9377 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.7773 -DE/DX = 0.0 ! ! A26 A(1,6,7) 112.3826 -DE/DX = 0.0 ! ! A27 A(1,6,12) 109.3086 -DE/DX = 0.0 ! ! A28 A(5,6,7) 104.438 -DE/DX = 0.0 ! ! A29 A(5,6,12) 112.9636 -DE/DX = 0.0 ! ! A30 A(7,6,12) 107.9377 -DE/DX = 0.0 ! ! A31 A(6,7,8) 109.8428 -DE/DX = 0.0 ! ! A32 A(6,7,11) 128.6256 -DE/DX = 0.0 ! ! A33 A(8,7,11) 121.5311 -DE/DX = 0.0 ! ! A34 A(7,8,9) 111.4217 -DE/DX = 0.0001 ! ! A35 A(5,9,8) 109.8428 -DE/DX = 0.0 ! ! A36 A(5,9,10) 128.6256 -DE/DX = 0.0 ! ! A37 A(8,9,10) 121.5311 -DE/DX = 0.0 ! ! A38 A(4,15,16) 109.4952 -DE/DX = 0.0 ! ! A39 A(4,15,19) 109.501 -DE/DX = 0.0 ! ! A40 A(4,15,20) 109.0174 -DE/DX = 0.0 ! ! A41 A(16,15,19) 110.9734 -DE/DX = 0.0 ! ! A42 A(16,15,20) 110.8513 -DE/DX = 0.0 ! ! A43 A(19,15,20) 106.9485 -DE/DX = 0.0 ! ! A44 A(1,16,15) 109.4952 -DE/DX = 0.0 ! ! A45 A(1,16,17) 109.501 -DE/DX = 0.0 ! ! A46 A(1,16,18) 109.0174 -DE/DX = 0.0 ! ! A47 A(15,16,17) 110.9734 -DE/DX = 0.0 ! ! A48 A(15,16,18) 110.8513 -DE/DX = 0.0 ! ! A49 A(17,16,18) 106.9485 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.21 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) -122.9218 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -57.6671 -DE/DX = 0.0 ! ! D4 D(16,1,2,22) 122.201 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 178.6627 -DE/DX = 0.0 ! ! D6 D(23,1,2,22) -1.4692 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.3787 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 61.3828 -DE/DX = 0.0 ! ! D9 D(2,1,6,12) -178.8014 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 61.5959 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 177.3575 -DE/DX = 0.0 ! ! D12 D(16,1,6,12) -62.8268 -DE/DX = 0.0 ! ! D13 D(23,1,6,5) -177.6372 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) -61.8757 -DE/DX = 0.0 ! ! D15 D(23,1,6,12) 57.9401 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 54.647 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 176.5298 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) -66.78 -DE/DX = 0.0 ! ! D19 D(6,1,16,15) -61.4105 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) 60.4723 -DE/DX = 0.0 ! ! D21 D(6,1,16,18) 177.1625 -DE/DX = 0.0 ! ! D22 D(23,1,16,15) 178.999 -DE/DX = 0.0 ! ! D23 D(23,1,16,17) -59.1181 -DE/DX = 0.0 ! ! D24 D(23,1,16,18) 57.5721 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,21) 179.8641 -DE/DX = 0.0 ! ! D27 D(22,2,3,4) -179.8641 -DE/DX = 0.0 ! ! D28 D(22,2,3,21) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.21 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -178.6627 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 57.6671 -DE/DX = 0.0 ! ! D32 D(21,3,4,5) 122.9218 -DE/DX = 0.0 ! ! D33 D(21,3,4,14) 1.4692 -DE/DX = 0.0 ! ! D34 D(21,3,4,15) -122.201 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.3787 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -61.3828 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 178.8014 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) 177.6372 -DE/DX = 0.0 ! ! D39 D(14,4,5,9) 61.8757 -DE/DX = 0.0 ! ! D40 D(14,4,5,13) -57.9401 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -61.5959 -DE/DX = 0.0 ! ! D42 D(15,4,5,9) -177.3575 -DE/DX = 0.0 ! ! D43 D(15,4,5,13) 62.8268 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) -54.647 -DE/DX = 0.0 ! ! D45 D(3,4,15,19) -176.5298 -DE/DX = 0.0 ! ! D46 D(3,4,15,20) 66.78 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 61.4105 -DE/DX = 0.0 ! ! D48 D(5,4,15,19) -60.4723 -DE/DX = 0.0 ! ! D49 D(5,4,15,20) -177.1625 -DE/DX = 0.0 ! ! D50 D(14,4,15,16) -178.999 -DE/DX = 0.0 ! ! D51 D(14,4,15,19) 59.1181 -DE/DX = 0.0 ! ! D52 D(14,4,15,20) -57.5721 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -120.6926 -DE/DX = 0.0 ! ! D55 D(4,5,6,12) 122.2752 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 120.6926 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! D58 D(9,5,6,12) -117.0322 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) -122.2752 -DE/DX = 0.0 ! ! D60 D(13,5,6,7) 117.0322 -DE/DX = 0.0 ! ! D61 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(4,5,9,8) 119.7121 -DE/DX = 0.0 ! ! D63 D(4,5,9,10) -60.0044 -DE/DX = 0.0 ! ! D64 D(6,5,9,8) 0.772 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) -178.9445 -DE/DX = 0.0 ! ! D66 D(13,5,9,8) -119.6788 -DE/DX = 0.0 ! ! D67 D(13,5,9,10) 60.6048 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) -119.7121 -DE/DX = 0.0 ! ! D69 D(1,6,7,11) 60.0044 -DE/DX = 0.0 ! ! D70 D(5,6,7,8) -0.772 -DE/DX = 0.0 ! ! D71 D(5,6,7,11) 178.9445 -DE/DX = 0.0 ! ! D72 D(12,6,7,8) 119.6788 -DE/DX = 0.0 ! ! D73 D(12,6,7,11) -60.6048 -DE/DX = 0.0 ! ! D74 D(6,7,8,9) 1.3271 -DE/DX = 0.0 ! ! D75 D(11,7,8,9) -178.413 -DE/DX = 0.0 ! ! D76 D(7,8,9,5) -1.3271 -DE/DX = 0.0 ! ! D77 D(7,8,9,10) 178.413 -DE/DX = 0.0 ! ! D78 D(4,15,16,1) 0.0 -DE/DX = 0.0 ! ! D79 D(4,15,16,17) -120.9949 -DE/DX = 0.0 ! ! D80 D(4,15,16,18) 120.3143 -DE/DX = 0.0 ! ! D81 D(19,15,16,1) 120.9949 -DE/DX = 0.0 ! ! D82 D(19,15,16,17) 0.0 -DE/DX = 0.0 ! ! D83 D(19,15,16,18) -118.6909 -DE/DX = 0.0 ! ! D84 D(20,15,16,1) -120.3143 -DE/DX = 0.0 ! ! D85 D(20,15,16,17) 118.6909 -DE/DX = 0.0 ! ! D86 D(20,15,16,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006911 0.010835 0.023467 2 6 0 -0.012436 0.011532 1.536639 3 6 0 1.204126 0.011532 2.096572 4 6 0 2.349943 0.010835 1.108228 5 6 0 2.194975 -1.234815 0.182840 6 6 0 0.796806 -1.234815 -0.460678 7 6 0 0.169044 -2.542505 -0.003692 8 8 0 1.068494 -3.245933 0.789683 9 6 0 2.256135 -2.542505 0.956909 10 8 0 3.147586 -2.970279 1.632581 11 8 0 -0.923988 -2.970279 -0.241393 12 1 0 0.830288 -1.241141 -1.556114 13 1 0 3.005296 -1.241141 -0.555049 14 1 0 3.327090 -0.012684 1.596850 15 6 0 2.199641 1.259528 0.193397 16 6 0 0.785752 1.259528 -0.457356 17 1 0 0.857301 1.248716 -1.551869 18 1 0 0.230633 2.161726 -0.182862 19 1 0 2.984503 1.248716 -0.572807 20 1 0 2.352176 2.161726 0.793595 21 1 0 1.381079 0.014121 3.168353 22 1 0 -0.941653 0.014121 2.099297 23 1 0 -1.013592 -0.012684 -0.400984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513183 0.000000 3 C 2.400911 1.339234 0.000000 4 C 2.594507 2.400911 1.513183 0.000000 5 C 2.534826 2.873816 2.489484 1.559488 0.000000 6 C 1.559488 2.489484 2.873816 2.534826 1.539153 7 C 2.559539 2.988086 3.464911 3.537263 2.418521 8 O 3.514274 3.512468 3.512468 3.514274 2.383655 9 C 3.537263 3.464911 2.988086 2.559539 1.520846 10 O 4.628946 4.345819 3.589362 3.130211 2.453783 11 O 3.130211 3.589362 4.345819 4.628946 3.594403 12 H 2.182527 3.441584 3.879570 3.312932 2.210515 13 H 3.312932 3.879570 3.441584 2.182527 1.095966 14 H 3.686685 3.340156 2.181120 1.092758 2.185111 15 C 2.541059 2.873166 2.484073 1.555230 2.494370 16 C 1.555230 2.484073 2.873166 2.541059 2.935559 17 H 2.181947 3.438888 3.868078 3.291876 3.311573 18 H 2.173782 2.763892 3.281286 3.284009 3.940668 19 H 3.291876 3.868078 3.438888 2.181947 2.713353 20 H 3.284009 3.281286 2.763892 2.173782 3.454594 21 H 3.437562 2.145782 1.086294 2.276582 3.336998 22 H 2.276582 1.086294 2.145782 3.437562 3.882149 23 H 1.092758 2.181120 3.340156 3.686685 3.482723 6 7 8 9 10 6 C 0.000000 7 C 1.520846 0.000000 8 O 2.383655 1.390419 0.000000 9 C 2.418521 2.297543 1.390419 0.000000 10 O 3.594403 3.425215 2.260329 1.197585 0.000000 11 O 2.453783 1.197585 2.260329 3.425215 4.482130 12 H 1.095966 2.130917 3.094947 3.168891 4.304366 13 H 2.210515 3.168891 3.094947 2.130917 2.792112 14 H 3.482723 4.351434 4.025751 2.820720 2.963252 15 C 2.935559 4.314814 4.683399 3.878349 4.567397 16 C 2.494370 3.878349 4.683399 4.314814 5.276113 17 H 2.713353 4.152578 5.072409 4.756475 5.760733 18 H 3.454594 4.708044 5.557933 5.247048 6.175914 19 H 3.311573 4.756475 5.072409 4.152578 4.763429 20 H 3.940668 5.247048 5.557933 4.708044 5.260612 21 H 3.882149 4.250557 4.047682 3.491783 3.792860 22 H 3.336998 3.491783 4.047682 4.250557 5.083930 23 H 2.185111 2.820720 4.025751 4.351434 5.495285 11 12 13 14 15 11 O 0.000000 12 H 2.792112 0.000000 13 H 4.304366 2.394325 0.000000 14 H 5.495285 4.205271 2.498665 0.000000 15 C 5.276113 3.345036 2.731776 2.204391 0.000000 16 C 4.567397 2.731776 3.345036 3.506662 1.556459 17 H 4.763429 2.490007 3.436120 4.195881 2.201806 18 H 5.260612 3.718186 4.406448 4.181324 2.198300 19 H 5.760733 3.436120 2.490007 2.532964 1.096902 20 H 6.175914 4.406448 3.718186 2.514703 1.094287 21 H 5.083930 4.919314 4.251763 2.501460 3.327378 22 H 3.792860 4.251763 4.919314 4.298294 3.879590 23 H 2.963252 2.498665 4.205271 4.778374 3.506662 16 17 18 19 20 16 C 0.000000 17 H 1.096902 0.000000 18 H 1.094287 1.760818 0.000000 19 H 2.201806 2.341698 2.927361 0.000000 20 H 2.198300 2.927361 2.335468 1.760818 0.000000 21 H 3.879590 4.907042 4.143232 4.253407 3.345849 22 H 3.327378 4.253407 3.345849 4.907042 4.143232 23 H 2.204391 2.532964 2.514703 4.195881 4.181324 21 22 23 21 H 0.000000 22 H 2.556944 0.000000 23 H 4.298294 2.501460 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096490 -1.060883 -1.297253 2 6 0 1.470006 -0.964721 -0.669617 3 6 0 1.470006 -0.964721 0.669617 4 6 0 0.096490 -1.060883 1.297253 5 6 0 -0.765045 0.127105 0.769576 6 6 0 -0.765045 0.127105 -0.769576 7 6 0 -0.181120 1.479220 -1.148771 8 8 0 0.113186 2.205150 0.000000 9 6 0 -0.181120 1.479220 1.148771 10 8 0 0.029258 1.922893 2.241065 11 8 0 0.029258 1.922893 -2.241065 12 1 0 -1.772085 0.062430 -1.197163 13 1 0 -1.772085 0.062430 1.197163 14 1 0 0.130068 -1.034938 2.389187 15 6 0 -0.581959 -2.360522 0.778229 16 6 0 -0.581959 -2.360522 -0.778229 17 1 0 -1.604354 -2.421783 -1.170849 18 1 0 -0.038241 -3.226617 -1.167734 19 1 0 -1.604354 -2.421783 1.170849 20 1 0 -0.038241 -3.226617 1.167734 21 1 0 2.367583 -0.904020 1.278472 22 1 0 2.367583 -0.904020 -1.278472 23 1 0 0.130068 -1.034938 -2.389187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842460 0.8936381 0.6624596 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21859 -19.15853 -19.15852 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22856 -10.22836 -10.21959 -10.21956 -10.20462 Alpha occ. eigenvalues -- -10.20444 -10.20026 -10.19942 -1.13679 -1.07132 Alpha occ. eigenvalues -- -1.03262 -0.89527 -0.79564 -0.78219 -0.76076 Alpha occ. eigenvalues -- -0.68869 -0.63578 -0.63418 -0.61003 -0.57177 Alpha occ. eigenvalues -- -0.54237 -0.51457 -0.50369 -0.48148 -0.46733 Alpha occ. eigenvalues -- -0.46285 -0.43887 -0.43652 -0.43345 -0.42070 Alpha occ. eigenvalues -- -0.41079 -0.40693 -0.39647 -0.37629 -0.37395 Alpha occ. eigenvalues -- -0.34235 -0.33602 -0.32727 -0.31763 -0.30082 Alpha occ. eigenvalues -- -0.27499 -0.26691 Alpha virt. eigenvalues -- -0.02558 -0.00592 -0.00211 0.06352 0.09576 Alpha virt. eigenvalues -- 0.10799 0.12212 0.12766 0.14507 0.14983 Alpha virt. eigenvalues -- 0.15140 0.16185 0.16722 0.17642 0.18462 Alpha virt. eigenvalues -- 0.19486 0.20687 0.21197 0.22589 0.24756 Alpha virt. eigenvalues -- 0.26462 0.26930 0.31851 0.32126 0.34127 Alpha virt. eigenvalues -- 0.37659 0.40314 0.40980 0.43949 0.47285 Alpha virt. eigenvalues -- 0.49219 0.51614 0.54377 0.54924 0.55549 Alpha virt. eigenvalues -- 0.57418 0.59235 0.59717 0.60807 0.61595 Alpha virt. eigenvalues -- 0.61907 0.65367 0.65425 0.65684 0.67679 Alpha virt. eigenvalues -- 0.68368 0.71101 0.72629 0.72683 0.77123 Alpha virt. eigenvalues -- 0.78411 0.79646 0.81185 0.81533 0.83170 Alpha virt. eigenvalues -- 0.83262 0.83634 0.84132 0.85949 0.86004 Alpha virt. eigenvalues -- 0.86835 0.87089 0.90236 0.92183 0.93308 Alpha virt. eigenvalues -- 0.93713 0.95993 0.96672 0.98332 0.99696 Alpha virt. eigenvalues -- 1.00725 1.03835 1.05287 1.08863 1.09466 Alpha virt. eigenvalues -- 1.15526 1.18935 1.19171 1.22745 1.24536 Alpha virt. eigenvalues -- 1.26218 1.33452 1.33860 1.39579 1.40161 Alpha virt. eigenvalues -- 1.42827 1.50642 1.53329 1.55001 1.60570 Alpha virt. eigenvalues -- 1.63207 1.64046 1.67564 1.68946 1.70086 Alpha virt. eigenvalues -- 1.71025 1.71603 1.72605 1.74030 1.74517 Alpha virt. eigenvalues -- 1.76108 1.77998 1.79790 1.80180 1.82503 Alpha virt. eigenvalues -- 1.84834 1.86180 1.87301 1.90078 1.90895 Alpha virt. eigenvalues -- 1.93897 1.96283 1.98107 1.98453 1.98990 Alpha virt. eigenvalues -- 2.01800 2.02808 2.05562 2.08314 2.10848 Alpha virt. eigenvalues -- 2.12825 2.15308 2.22655 2.24262 2.24358 Alpha virt. eigenvalues -- 2.27149 2.27289 2.35806 2.37472 2.40712 Alpha virt. eigenvalues -- 2.42200 2.43202 2.43819 2.46554 2.49487 Alpha virt. eigenvalues -- 2.52537 2.55846 2.61062 2.61508 2.63928 Alpha virt. eigenvalues -- 2.64658 2.68886 2.70897 2.71022 2.73557 Alpha virt. eigenvalues -- 2.74928 2.81090 2.81376 2.85072 2.87264 Alpha virt. eigenvalues -- 2.93660 2.98170 3.00545 3.14344 3.22826 Alpha virt. eigenvalues -- 4.01603 4.08097 4.13605 4.20163 4.28856 Alpha virt. eigenvalues -- 4.37322 4.43896 4.43945 4.54887 4.59479 Alpha virt. eigenvalues -- 4.60494 4.88957 4.94507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928646 0.386666 -0.049145 -0.001961 -0.035867 0.342993 2 C 0.386666 4.954315 0.660189 -0.049145 -0.031826 -0.035860 3 C -0.049145 0.660189 4.954315 0.386666 -0.035860 -0.031826 4 C -0.001961 -0.049145 0.386666 4.928646 0.342993 -0.035867 5 C -0.035867 -0.031826 -0.035860 0.342993 5.434770 0.243176 6 C 0.342993 -0.035860 -0.031826 -0.035867 0.243176 5.434770 7 C -0.026561 -0.000086 0.001984 0.000976 -0.041730 0.293251 8 O 0.000147 -0.000180 -0.000180 0.000147 -0.092870 -0.092870 9 C 0.000976 0.001984 -0.000086 -0.026561 0.293251 -0.041730 10 O -0.000019 -0.000037 -0.001000 0.000959 -0.076054 0.003301 11 O 0.000959 -0.001000 -0.000037 -0.000019 0.003301 -0.076054 12 H -0.024748 0.004609 0.000955 0.001755 -0.027220 0.346874 13 H 0.001755 0.000955 0.004609 -0.024748 0.346874 -0.027220 14 H -0.000124 0.006275 -0.034665 0.372711 -0.042501 0.005752 15 C -0.037360 -0.029227 -0.038022 0.370184 -0.041343 -0.023806 16 C 0.370184 -0.038022 -0.029227 -0.037360 -0.023806 -0.041343 17 H -0.034438 0.004980 0.000900 0.001057 0.001313 -0.005677 18 H -0.030735 -0.003738 0.001975 0.001293 0.000343 0.004848 19 H 0.001057 0.000900 0.004980 -0.034438 -0.005677 0.001313 20 H 0.001293 0.001975 -0.003738 -0.030735 0.004848 0.000343 21 H 0.005367 -0.044411 0.370516 -0.043084 0.003275 -0.000146 22 H -0.043084 0.370516 -0.044411 0.005367 -0.000146 0.003275 23 H 0.372711 -0.034665 0.006275 -0.000124 0.005752 -0.042501 7 8 9 10 11 12 1 C -0.026561 0.000147 0.000976 -0.000019 0.000959 -0.024748 2 C -0.000086 -0.000180 0.001984 -0.000037 -0.001000 0.004609 3 C 0.001984 -0.000180 -0.000086 -0.001000 -0.000037 0.000955 4 C 0.000976 0.000147 -0.026561 0.000959 -0.000019 0.001755 5 C -0.041730 -0.092870 0.293251 -0.076054 0.003301 -0.027220 6 C 0.293251 -0.092870 -0.041730 0.003301 -0.076054 0.346874 7 C 4.354935 0.218280 -0.018325 -0.000097 0.607638 -0.026177 8 O 0.218280 8.319014 0.218280 -0.065069 -0.065069 0.001671 9 C -0.018325 0.218280 4.354935 0.607638 -0.000097 0.003357 10 O -0.000097 -0.065069 0.607638 7.962303 -0.000029 -0.000043 11 O 0.607638 -0.065069 -0.000097 -0.000029 7.962303 -0.000817 12 H -0.026177 0.001671 0.003357 -0.000043 -0.000817 0.549516 13 H 0.003357 0.001671 -0.026177 -0.000817 -0.000043 -0.005467 14 H -0.000063 0.000126 -0.002832 0.004533 0.000001 -0.000150 15 C -0.000037 -0.000095 0.004053 0.000059 -0.000004 0.000270 16 C 0.004053 -0.000095 -0.000037 -0.000004 0.000059 -0.005623 17 H 0.000096 0.000001 -0.000015 0.000000 -0.000000 0.004877 18 H -0.000107 0.000001 0.000009 0.000000 0.000000 0.000041 19 H -0.000015 0.000001 0.000096 -0.000000 0.000000 -0.000437 20 H 0.000009 0.000001 -0.000107 0.000000 0.000000 0.000011 21 H -0.000019 -0.000022 0.000833 -0.000107 0.000000 0.000018 22 H 0.000833 -0.000022 -0.000019 0.000000 -0.000107 -0.000161 23 H -0.002832 0.000126 -0.000063 0.000001 0.004533 -0.002317 13 14 15 16 17 18 1 C 0.001755 -0.000124 -0.037360 0.370184 -0.034438 -0.030735 2 C 0.000955 0.006275 -0.029227 -0.038022 0.004980 -0.003738 3 C 0.004609 -0.034665 -0.038022 -0.029227 0.000900 0.001975 4 C -0.024748 0.372711 0.370184 -0.037360 0.001057 0.001293 5 C 0.346874 -0.042501 -0.041343 -0.023806 0.001313 0.000343 6 C -0.027220 0.005752 -0.023806 -0.041343 -0.005677 0.004848 7 C 0.003357 -0.000063 -0.000037 0.004053 0.000096 -0.000107 8 O 0.001671 0.000126 -0.000095 -0.000095 0.000001 0.000001 9 C -0.026177 -0.002832 0.004053 -0.000037 -0.000015 0.000009 10 O -0.000817 0.004533 0.000059 -0.000004 0.000000 0.000000 11 O -0.000043 0.000001 -0.000004 0.000059 -0.000000 0.000000 12 H -0.005467 -0.000150 0.000270 -0.005623 0.004877 0.000041 13 H 0.549516 -0.002317 -0.005623 0.000270 -0.000437 0.000011 14 H -0.002317 0.579037 -0.034543 0.004969 -0.000141 -0.000124 15 C -0.005623 -0.034543 5.075173 0.351010 -0.032375 -0.029861 16 C 0.000270 0.004969 0.351010 5.075173 0.362630 0.371619 17 H -0.000437 -0.000141 -0.032375 0.362630 0.597819 -0.035077 18 H 0.000011 -0.000124 -0.029861 0.371619 -0.035077 0.572892 19 H 0.004877 -0.001828 0.362630 -0.032375 -0.008292 0.004101 20 H 0.000041 -0.002222 0.371619 -0.029861 0.004101 -0.009716 21 H -0.000161 -0.005463 0.003147 -0.000127 0.000017 -0.000011 22 H 0.000018 -0.000120 -0.000127 0.003147 -0.000160 0.000455 23 H -0.000150 -0.000001 0.004969 -0.034543 -0.001828 -0.002222 19 20 21 22 23 1 C 0.001057 0.001293 0.005367 -0.043084 0.372711 2 C 0.000900 0.001975 -0.044411 0.370516 -0.034665 3 C 0.004980 -0.003738 0.370516 -0.044411 0.006275 4 C -0.034438 -0.030735 -0.043084 0.005367 -0.000124 5 C -0.005677 0.004848 0.003275 -0.000146 0.005752 6 C 0.001313 0.000343 -0.000146 0.003275 -0.042501 7 C -0.000015 0.000009 -0.000019 0.000833 -0.002832 8 O 0.000001 0.000001 -0.000022 -0.000022 0.000126 9 C 0.000096 -0.000107 0.000833 -0.000019 -0.000063 10 O -0.000000 0.000000 -0.000107 0.000000 0.000001 11 O 0.000000 0.000000 0.000000 -0.000107 0.004533 12 H -0.000437 0.000011 0.000018 -0.000161 -0.002317 13 H 0.004877 0.000041 -0.000161 0.000018 -0.000150 14 H -0.001828 -0.002222 -0.005463 -0.000120 -0.000001 15 C 0.362630 0.371619 0.003147 -0.000127 0.004969 16 C -0.032375 -0.029861 -0.000127 0.003147 -0.034543 17 H -0.008292 0.004101 0.000017 -0.000160 -0.001828 18 H 0.004101 -0.009716 -0.000011 0.000455 -0.002222 19 H 0.597819 -0.035077 -0.000160 0.000017 -0.000141 20 H -0.035077 0.572892 0.000455 -0.000011 -0.000124 21 H -0.000160 0.000455 0.568152 -0.006347 -0.000120 22 H 0.000017 -0.000011 -0.006347 0.568152 -0.005463 23 H -0.000141 -0.000124 -0.000120 -0.005463 0.579037 Mulliken charges: 1 1 C -0.128711 2 C -0.125167 3 C -0.125167 4 C -0.128711 5 C -0.224997 6 C -0.224997 7 C 0.630636 8 O -0.442996 9 C 0.630636 10 O -0.435516 11 O -0.435516 12 H 0.179206 13 H 0.179206 14 H 0.153689 15 C -0.270693 16 C -0.270693 17 H 0.140650 18 H 0.154004 19 H 0.140650 20 H 0.154004 21 H 0.148397 22 H 0.148397 23 H 0.153689 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024978 2 C 0.023230 3 C 0.023230 4 C 0.024978 5 C -0.045792 6 C -0.045792 7 C 0.630636 8 O -0.442996 9 C 0.630636 10 O -0.435516 11 O -0.435516 15 C 0.023961 16 C 0.023961 Electronic spatial extent (au): = 1859.2696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4378 Y= -4.8096 Z= 0.0000 Tot= 5.0199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7945 YY= -82.8009 ZZ= -82.7024 XY= -2.1862 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3048 YY= -4.7016 ZZ= -4.6032 XY= -2.1862 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6199 YYY= -5.9093 ZZZ= -0.0000 XYY= -5.4799 XXY= 7.8126 XXZ= 0.0000 XZZ= 0.5137 YZZ= -23.7191 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.7511 YYYY= -1266.0780 ZZZZ= -841.6043 XXXY= -1.2601 XXXZ= -0.0000 YYYX= -8.4435 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -262.2422 XXZZ= -174.9456 YYZZ= -381.6022 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.7894 N-N= 8.302365983150D+02 E-N=-3.087770431432D+03 KE= 6.072016434171D+02 Symmetry A' KE= 3.420336598816D+02 Symmetry A" KE= 2.651679835355D+02 B after Tr= 0.001545 0.008416 -0.003357 Rot= 0.999999 0.001509 0.000000 0.000694 Ang= 0.19 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 C,5,B8,4,A7,3,D6,0 O,9,B9,5,A8,4,D7,0 O,7,B10,6,A9,1,D8,0 H,6,B11,1,A10,2,D9,0 H,5,B12,4,A11,3,D10,0 H,4,B13,3,A12,2,D11,0 C,4,B14,3,A13,2,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,15,B18,16,A17,1,D16,0 H,15,B19,16,A18,1,D17,0 H,3,B20,2,A19,1,D18,0 H,2,B21,1,A20,6,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.51318251 B2=1.33923422 B3=1.51318251 B4=1.55948759 B5=1.55948759 B6=1.5208465 B7=1.3904193 B8=1.5208465 B9=1.19758492 B10=1.19758492 B11=1.09596615 B12=1.09596615 B13=1.09275767 B14=1.55522963 B15=1.55522963 B16=1.09690178 B17=1.09428728 B18=1.09690178 B19=1.09428728 B20=1.08629359 B21=1.08629359 B22=1.09275767 A1=114.50540068 A2=114.50540068 A3=108.22196389 A4=108.22196389 A5=112.38255708 A6=109.84277388 A7=112.38255708 A8=128.62556304 A9=128.62556304 A10=109.30861052 A11=109.30861052 A12=112.64778342 A13=108.09869937 A14=108.09869937 A15=109.50100349 A16=109.01738577 A17=110.97342721 A18=110.8513044 A19=124.08956039 A20=121.40489661 A21=112.64778342 D1=0. D2=-57.21003209 D3=57.21003209 D4=61.38278687 D5=-119.71206065 D6=-61.38278687 D7=-60.00438636 D8=60.00438636 D9=-178.80143703 D10=178.80143703 D11=-178.66267221 D12=57.66714785 D13=-57.66714785 D14=176.52984894 D15=-66.77995173 D16=120.99487795 D17=-120.31426648 D18=179.86409072 D19=-122.92184153 D20=178.66267221 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C10H10O3\AVANAARTSEN\05-Apr -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H10O3\\0,1\C ,-0.0069105633,0.0108351632,0.0234669541\C,-0.0124362723,0.0115320932, 1.5366392184\C,1.2041260169,0.0115320761,2.0965717965\C,2.3499432504,0 .0108351302,1.1082278776\C,2.1949749688,-1.2348150586,0.1828403956\C,0 .7968063117,-1.234815039,-0.460677974\C,0.1690436442,-2.5425045305,-0. 0036918674\O,1.068494231,-3.2459325689,0.7896828676\C,2.2561349166,-2. 5425045597,0.9569086767\O,3.1475861992,-2.9702786423,1.6325813703\O,-0 .9239875041,-2.9702785852,-0.2413931735\H,0.8302877517,-1.2411411252,- 1.5561143188\H,3.0052964739,-1.2411411556,-0.5550490612\H,3.3270896255 ,-0.0126839118,1.5968495573\C,2.1996414769,1.2595280007,0.1933974662\C ,0.7857521476,1.2595280205,-0.4573564693\H,0.8573010703,1.2487161754,- 1.5518688552\H,0.2306333004,2.1617256001,-0.1828619602\H,2.9845025688, 1.2487161456,-0.5728072569\H,2.3521761994,2.1617255703,0.7935952223\H, 1.3810785499,0.0141214061,3.1683529625\H,-0.9416526004,0.0141214387,2. 0992972693\H,-1.0135919987,-0.012683851,-0.4009840715\\Version=ES64L-G 16RevB.01\State=1-A'\HF=-612.7583097\RMSD=7.278e-09\RMSF=6.963e-05\Dip ole=0.2915731,1.8477433,-0.6334991\Quadrupole=-1.6636795,-3.215892,4.8 795715,-0.9783742,-3.8210188,2.125708\PG=CS [SG(O1),X(C10H10O2)]\\@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 19 minutes 10.7 seconds. Elapsed time: 0 days 0 hours 19 minutes 9.9 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 17:27:14 2019. 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-5066/610388/Gau-4329.chk" -------- C10H10O3 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0069105633,0.0108351632,0.0234669541 C,0,-0.0124362723,0.0115320932,1.5366392184 C,0,1.2041260169,0.0115320761,2.0965717965 C,0,2.3499432504,0.0108351302,1.1082278776 C,0,2.1949749688,-1.2348150586,0.1828403956 C,0,0.7968063117,-1.234815039,-0.460677974 C,0,0.1690436442,-2.5425045305,-0.0036918674 O,0,1.068494231,-3.2459325689,0.7896828676 C,0,2.2561349166,-2.5425045597,0.9569086767 O,0,3.1475861992,-2.9702786423,1.6325813703 O,0,-0.9239875041,-2.9702785852,-0.2413931735 H,0,0.8302877517,-1.2411411252,-1.5561143188 H,0,3.0052964739,-1.2411411556,-0.5550490612 H,0,3.3270896255,-0.0126839118,1.5968495573 C,0,2.1996414769,1.2595280007,0.1933974662 C,0,0.7857521476,1.2595280205,-0.4573564693 H,0,0.8573010703,1.2487161754,-1.5518688552 H,0,0.2306333004,2.1617256001,-0.1828619602 H,0,2.9845025688,1.2487161456,-0.5728072569 H,0,2.3521761994,2.1617255703,0.7935952223 H,0,1.3810785499,0.0141214061,3.1683529625 H,0,-0.9416526004,0.0141214387,2.0992972693 H,0,-1.0135919987,-0.012683851,-0.4009840715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5595 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5552 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3392 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5132 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5595 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0928 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.5552 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5392 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.5208 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.096 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5208 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.096 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3904 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.1976 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.3904 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.1976 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.5565 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.0969 calculate D2E/DX2 analytically ! ! R23 R(15,20) 1.0943 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.0969 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.222 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 108.0987 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.6478 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 106.4195 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 109.6942 calculate D2E/DX2 analytically ! ! A6 A(16,1,23) 111.5136 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.5054 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 121.4049 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 124.0896 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.5054 calculate D2E/DX2 analytically ! ! A11 A(2,3,21) 124.0896 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 121.4049 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.222 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 112.6478 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 108.0987 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 109.6942 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 106.4195 calculate D2E/DX2 analytically ! ! A18 A(14,4,15) 111.5136 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.7773 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 112.3826 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.3086 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 104.438 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 112.9636 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 107.9377 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.7773 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 112.3826 calculate D2E/DX2 analytically ! ! A27 A(1,6,12) 109.3086 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 104.438 calculate D2E/DX2 analytically ! ! A29 A(5,6,12) 112.9636 calculate D2E/DX2 analytically ! ! A30 A(7,6,12) 107.9377 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 109.8428 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 128.6256 calculate D2E/DX2 analytically ! ! A33 A(8,7,11) 121.5311 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 111.4217 calculate D2E/DX2 analytically ! ! A35 A(5,9,8) 109.8428 calculate D2E/DX2 analytically ! ! A36 A(5,9,10) 128.6256 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 121.5311 calculate D2E/DX2 analytically ! ! A38 A(4,15,16) 109.4952 calculate D2E/DX2 analytically ! ! A39 A(4,15,19) 109.501 calculate D2E/DX2 analytically ! ! A40 A(4,15,20) 109.0174 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 110.9734 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 110.8513 calculate D2E/DX2 analytically ! ! A43 A(19,15,20) 106.9485 calculate D2E/DX2 analytically ! ! A44 A(1,16,15) 109.4952 calculate D2E/DX2 analytically ! ! A45 A(1,16,17) 109.501 calculate D2E/DX2 analytically ! ! A46 A(1,16,18) 109.0174 calculate D2E/DX2 analytically ! ! A47 A(15,16,17) 110.9734 calculate D2E/DX2 analytically ! ! A48 A(15,16,18) 110.8513 calculate D2E/DX2 analytically ! ! A49 A(17,16,18) 106.9485 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.21 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,22) -122.9218 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -57.6671 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,22) 122.201 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 178.6627 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,22) -1.4692 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -54.3787 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 61.3828 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,12) -178.8014 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,5) 61.5959 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) 177.3575 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,12) -62.8268 calculate D2E/DX2 analytically ! ! D13 D(23,1,6,5) -177.6372 calculate D2E/DX2 analytically ! ! D14 D(23,1,6,7) -61.8757 calculate D2E/DX2 analytically ! ! D15 D(23,1,6,12) 57.9401 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) 54.647 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 176.5298 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) -66.78 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,15) -61.4105 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,17) 60.4723 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,18) 177.1625 calculate D2E/DX2 analytically ! ! D22 D(23,1,16,15) 178.999 calculate D2E/DX2 analytically ! ! D23 D(23,1,16,17) -59.1181 calculate D2E/DX2 analytically ! ! D24 D(23,1,16,18) 57.5721 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,21) 179.8641 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,4) -179.8641 calculate D2E/DX2 analytically ! ! D28 D(22,2,3,21) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -57.21 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -178.6627 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) 57.6671 calculate D2E/DX2 analytically ! ! D32 D(21,3,4,5) 122.9218 calculate D2E/DX2 analytically ! ! D33 D(21,3,4,14) 1.4692 calculate D2E/DX2 analytically ! ! D34 D(21,3,4,15) -122.201 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 54.3787 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -61.3828 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 178.8014 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,6) 177.6372 calculate D2E/DX2 analytically ! ! D39 D(14,4,5,9) 61.8757 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,13) -57.9401 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) -61.5959 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,9) -177.3575 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,13) 62.8268 calculate D2E/DX2 analytically ! ! D44 D(3,4,15,16) -54.647 calculate D2E/DX2 analytically ! ! D45 D(3,4,15,19) -176.5298 calculate D2E/DX2 analytically ! ! D46 D(3,4,15,20) 66.78 calculate D2E/DX2 analytically ! ! D47 D(5,4,15,16) 61.4105 calculate D2E/DX2 analytically ! ! D48 D(5,4,15,19) -60.4723 calculate D2E/DX2 analytically ! ! D49 D(5,4,15,20) -177.1625 calculate D2E/DX2 analytically ! ! D50 D(14,4,15,16) -178.999 calculate D2E/DX2 analytically ! ! D51 D(14,4,15,19) 59.1181 calculate D2E/DX2 analytically ! ! D52 D(14,4,15,20) -57.5721 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -120.6926 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,12) 122.2752 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 120.6926 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,12) -117.0322 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) -122.2752 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,7) 117.0322 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,5,9,8) 119.7121 calculate D2E/DX2 analytically ! ! D63 D(4,5,9,10) -60.0044 calculate D2E/DX2 analytically ! ! D64 D(6,5,9,8) 0.772 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,10) -178.9445 calculate D2E/DX2 analytically ! ! D66 D(13,5,9,8) -119.6788 calculate D2E/DX2 analytically ! ! D67 D(13,5,9,10) 60.6048 calculate D2E/DX2 analytically ! ! D68 D(1,6,7,8) -119.7121 calculate D2E/DX2 analytically ! ! D69 D(1,6,7,11) 60.0044 calculate D2E/DX2 analytically ! ! D70 D(5,6,7,8) -0.772 calculate D2E/DX2 analytically ! ! D71 D(5,6,7,11) 178.9445 calculate D2E/DX2 analytically ! ! D72 D(12,6,7,8) 119.6788 calculate D2E/DX2 analytically ! ! D73 D(12,6,7,11) -60.6048 calculate D2E/DX2 analytically ! ! D74 D(6,7,8,9) 1.3271 calculate D2E/DX2 analytically ! ! D75 D(11,7,8,9) -178.413 calculate D2E/DX2 analytically ! ! D76 D(7,8,9,5) -1.3271 calculate D2E/DX2 analytically ! ! D77 D(7,8,9,10) 178.413 calculate D2E/DX2 analytically ! ! D78 D(4,15,16,1) 0.0 calculate D2E/DX2 analytically ! ! D79 D(4,15,16,17) -120.9949 calculate D2E/DX2 analytically ! ! D80 D(4,15,16,18) 120.3143 calculate D2E/DX2 analytically ! ! D81 D(19,15,16,1) 120.9949 calculate D2E/DX2 analytically ! ! D82 D(19,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D83 D(19,15,16,18) -118.6909 calculate D2E/DX2 analytically ! ! D84 D(20,15,16,1) -120.3143 calculate D2E/DX2 analytically ! ! D85 D(20,15,16,17) 118.6909 calculate D2E/DX2 analytically ! ! D86 D(20,15,16,18) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006911 0.010835 0.023467 2 6 0 -0.012436 0.011532 1.536639 3 6 0 1.204126 0.011532 2.096572 4 6 0 2.349943 0.010835 1.108228 5 6 0 2.194975 -1.234815 0.182840 6 6 0 0.796806 -1.234815 -0.460678 7 6 0 0.169044 -2.542505 -0.003692 8 8 0 1.068494 -3.245933 0.789683 9 6 0 2.256135 -2.542505 0.956909 10 8 0 3.147586 -2.970279 1.632581 11 8 0 -0.923988 -2.970279 -0.241393 12 1 0 0.830288 -1.241141 -1.556114 13 1 0 3.005296 -1.241141 -0.555049 14 1 0 3.327090 -0.012684 1.596850 15 6 0 2.199641 1.259528 0.193397 16 6 0 0.785752 1.259528 -0.457356 17 1 0 0.857301 1.248716 -1.551869 18 1 0 0.230633 2.161726 -0.182862 19 1 0 2.984503 1.248716 -0.572807 20 1 0 2.352176 2.161726 0.793595 21 1 0 1.381079 0.014121 3.168353 22 1 0 -0.941653 0.014121 2.099297 23 1 0 -1.013592 -0.012684 -0.400984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513183 0.000000 3 C 2.400911 1.339234 0.000000 4 C 2.594507 2.400911 1.513183 0.000000 5 C 2.534826 2.873816 2.489484 1.559488 0.000000 6 C 1.559488 2.489484 2.873816 2.534826 1.539153 7 C 2.559539 2.988086 3.464911 3.537263 2.418521 8 O 3.514274 3.512468 3.512468 3.514274 2.383655 9 C 3.537263 3.464911 2.988086 2.559539 1.520846 10 O 4.628946 4.345819 3.589362 3.130211 2.453783 11 O 3.130211 3.589362 4.345819 4.628946 3.594403 12 H 2.182527 3.441584 3.879570 3.312932 2.210515 13 H 3.312932 3.879570 3.441584 2.182527 1.095966 14 H 3.686685 3.340156 2.181120 1.092758 2.185111 15 C 2.541059 2.873166 2.484073 1.555230 2.494370 16 C 1.555230 2.484073 2.873166 2.541059 2.935559 17 H 2.181947 3.438888 3.868078 3.291876 3.311573 18 H 2.173782 2.763892 3.281286 3.284009 3.940668 19 H 3.291876 3.868078 3.438888 2.181947 2.713353 20 H 3.284009 3.281286 2.763892 2.173782 3.454594 21 H 3.437562 2.145782 1.086294 2.276582 3.336998 22 H 2.276582 1.086294 2.145782 3.437562 3.882149 23 H 1.092758 2.181120 3.340156 3.686685 3.482723 6 7 8 9 10 6 C 0.000000 7 C 1.520846 0.000000 8 O 2.383655 1.390419 0.000000 9 C 2.418521 2.297543 1.390419 0.000000 10 O 3.594403 3.425215 2.260329 1.197585 0.000000 11 O 2.453783 1.197585 2.260329 3.425215 4.482130 12 H 1.095966 2.130917 3.094947 3.168891 4.304366 13 H 2.210515 3.168891 3.094947 2.130917 2.792112 14 H 3.482723 4.351434 4.025751 2.820720 2.963252 15 C 2.935559 4.314814 4.683399 3.878349 4.567397 16 C 2.494370 3.878349 4.683399 4.314814 5.276113 17 H 2.713353 4.152578 5.072409 4.756475 5.760733 18 H 3.454594 4.708044 5.557933 5.247048 6.175914 19 H 3.311573 4.756475 5.072409 4.152578 4.763429 20 H 3.940668 5.247048 5.557933 4.708044 5.260612 21 H 3.882149 4.250557 4.047682 3.491783 3.792860 22 H 3.336998 3.491783 4.047682 4.250557 5.083930 23 H 2.185111 2.820720 4.025751 4.351434 5.495285 11 12 13 14 15 11 O 0.000000 12 H 2.792112 0.000000 13 H 4.304366 2.394325 0.000000 14 H 5.495285 4.205271 2.498665 0.000000 15 C 5.276113 3.345036 2.731776 2.204391 0.000000 16 C 4.567397 2.731776 3.345036 3.506662 1.556459 17 H 4.763429 2.490007 3.436120 4.195881 2.201806 18 H 5.260612 3.718186 4.406448 4.181324 2.198300 19 H 5.760733 3.436120 2.490007 2.532964 1.096902 20 H 6.175914 4.406448 3.718186 2.514703 1.094287 21 H 5.083930 4.919314 4.251763 2.501460 3.327378 22 H 3.792860 4.251763 4.919314 4.298294 3.879590 23 H 2.963252 2.498665 4.205271 4.778374 3.506662 16 17 18 19 20 16 C 0.000000 17 H 1.096902 0.000000 18 H 1.094287 1.760818 0.000000 19 H 2.201806 2.341698 2.927361 0.000000 20 H 2.198300 2.927361 2.335468 1.760818 0.000000 21 H 3.879590 4.907042 4.143232 4.253407 3.345849 22 H 3.327378 4.253407 3.345849 4.907042 4.143232 23 H 2.204391 2.532964 2.514703 4.195881 4.181324 21 22 23 21 H 0.000000 22 H 2.556944 0.000000 23 H 4.298294 2.501460 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096490 -1.060883 -1.297253 2 6 0 1.470006 -0.964721 -0.669617 3 6 0 1.470006 -0.964721 0.669617 4 6 0 0.096490 -1.060883 1.297253 5 6 0 -0.765045 0.127105 0.769576 6 6 0 -0.765045 0.127105 -0.769576 7 6 0 -0.181120 1.479220 -1.148771 8 8 0 0.113186 2.205150 0.000000 9 6 0 -0.181120 1.479220 1.148771 10 8 0 0.029258 1.922893 2.241065 11 8 0 0.029258 1.922893 -2.241065 12 1 0 -1.772085 0.062430 -1.197163 13 1 0 -1.772085 0.062430 1.197163 14 1 0 0.130068 -1.034938 2.389187 15 6 0 -0.581959 -2.360522 0.778229 16 6 0 -0.581959 -2.360522 -0.778229 17 1 0 -1.604354 -2.421783 -1.170849 18 1 0 -0.038241 -3.226617 -1.167734 19 1 0 -1.604354 -2.421783 1.170849 20 1 0 -0.038241 -3.226617 1.167734 21 1 0 2.367583 -0.904020 1.278472 22 1 0 2.367583 -0.904020 -1.278472 23 1 0 0.130068 -1.034938 -2.389187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842460 0.8936381 0.6624596 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2365983150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 8.43D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-5066/610388/Gau-4329.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (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") 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) = -612.758309719 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 1.10D+02 5.12D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 2.84D+01 1.14D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.08D+00 1.59D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 1.22D-02 2.90D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 5.86D-05 1.69D-03. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 1.41D-07 4.99D-05. 25 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 2.13D-10 1.36D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 2.97D-13 5.57D-08. 1 vectors produced by pass 8 Test12= 2.02D-14 2.56D-09 XBig12= 4.89D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 39 vectors. Isotropic polarizability for W= 0.000000 95.91 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21859 -19.15853 -19.15852 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22856 -10.22836 -10.21959 -10.21956 -10.20462 Alpha occ. eigenvalues -- -10.20444 -10.20026 -10.19942 -1.13679 -1.07132 Alpha occ. eigenvalues -- -1.03262 -0.89527 -0.79564 -0.78219 -0.76076 Alpha occ. eigenvalues -- -0.68869 -0.63578 -0.63417 -0.61003 -0.57177 Alpha occ. eigenvalues -- -0.54237 -0.51457 -0.50369 -0.48148 -0.46733 Alpha occ. eigenvalues -- -0.46285 -0.43887 -0.43652 -0.43345 -0.42070 Alpha occ. eigenvalues -- -0.41079 -0.40693 -0.39647 -0.37629 -0.37395 Alpha occ. eigenvalues -- -0.34235 -0.33602 -0.32727 -0.31763 -0.30082 Alpha occ. eigenvalues -- -0.27499 -0.26691 Alpha virt. eigenvalues -- -0.02558 -0.00592 -0.00211 0.06352 0.09576 Alpha virt. eigenvalues -- 0.10799 0.12212 0.12766 0.14507 0.14983 Alpha virt. eigenvalues -- 0.15140 0.16185 0.16722 0.17642 0.18462 Alpha virt. eigenvalues -- 0.19486 0.20687 0.21197 0.22589 0.24756 Alpha virt. eigenvalues -- 0.26462 0.26930 0.31851 0.32126 0.34127 Alpha virt. eigenvalues -- 0.37659 0.40314 0.40980 0.43949 0.47285 Alpha virt. eigenvalues -- 0.49219 0.51614 0.54377 0.54924 0.55549 Alpha virt. eigenvalues -- 0.57418 0.59235 0.59717 0.60807 0.61595 Alpha virt. eigenvalues -- 0.61907 0.65367 0.65425 0.65684 0.67679 Alpha virt. eigenvalues -- 0.68368 0.71101 0.72629 0.72683 0.77123 Alpha virt. eigenvalues -- 0.78411 0.79646 0.81185 0.81533 0.83170 Alpha virt. eigenvalues -- 0.83262 0.83634 0.84132 0.85949 0.86004 Alpha virt. eigenvalues -- 0.86835 0.87089 0.90236 0.92183 0.93308 Alpha virt. eigenvalues -- 0.93713 0.95993 0.96672 0.98332 0.99696 Alpha virt. eigenvalues -- 1.00725 1.03835 1.05287 1.08863 1.09466 Alpha virt. eigenvalues -- 1.15526 1.18935 1.19171 1.22745 1.24536 Alpha virt. eigenvalues -- 1.26218 1.33452 1.33860 1.39579 1.40161 Alpha virt. eigenvalues -- 1.42827 1.50642 1.53329 1.55001 1.60570 Alpha virt. eigenvalues -- 1.63207 1.64046 1.67564 1.68946 1.70086 Alpha virt. eigenvalues -- 1.71025 1.71603 1.72605 1.74030 1.74517 Alpha virt. eigenvalues -- 1.76108 1.77999 1.79790 1.80180 1.82503 Alpha virt. eigenvalues -- 1.84834 1.86180 1.87301 1.90078 1.90895 Alpha virt. eigenvalues -- 1.93897 1.96283 1.98107 1.98453 1.98990 Alpha virt. eigenvalues -- 2.01800 2.02808 2.05562 2.08314 2.10848 Alpha virt. eigenvalues -- 2.12825 2.15308 2.22655 2.24262 2.24358 Alpha virt. eigenvalues -- 2.27149 2.27289 2.35806 2.37472 2.40712 Alpha virt. eigenvalues -- 2.42200 2.43202 2.43819 2.46554 2.49487 Alpha virt. eigenvalues -- 2.52537 2.55846 2.61062 2.61508 2.63928 Alpha virt. eigenvalues -- 2.64658 2.68886 2.70897 2.71022 2.73557 Alpha virt. eigenvalues -- 2.74928 2.81090 2.81376 2.85072 2.87264 Alpha virt. eigenvalues -- 2.93660 2.98170 3.00545 3.14344 3.22826 Alpha virt. eigenvalues -- 4.01603 4.08097 4.13605 4.20163 4.28856 Alpha virt. eigenvalues -- 4.37322 4.43896 4.43945 4.54887 4.59479 Alpha virt. eigenvalues -- 4.60494 4.88957 4.94507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928645 0.386666 -0.049145 -0.001961 -0.035867 0.342993 2 C 0.386666 4.954315 0.660190 -0.049145 -0.031826 -0.035860 3 C -0.049145 0.660190 4.954315 0.386666 -0.035860 -0.031826 4 C -0.001961 -0.049145 0.386666 4.928645 0.342993 -0.035867 5 C -0.035867 -0.031826 -0.035860 0.342993 5.434770 0.243176 6 C 0.342993 -0.035860 -0.031826 -0.035867 0.243176 5.434770 7 C -0.026561 -0.000086 0.001984 0.000976 -0.041730 0.293251 8 O 0.000147 -0.000180 -0.000180 0.000147 -0.092870 -0.092870 9 C 0.000976 0.001984 -0.000086 -0.026561 0.293251 -0.041730 10 O -0.000019 -0.000037 -0.001000 0.000959 -0.076054 0.003301 11 O 0.000959 -0.001000 -0.000037 -0.000019 0.003301 -0.076054 12 H -0.024748 0.004609 0.000955 0.001755 -0.027220 0.346874 13 H 0.001755 0.000955 0.004609 -0.024748 0.346874 -0.027220 14 H -0.000124 0.006275 -0.034665 0.372711 -0.042501 0.005752 15 C -0.037360 -0.029227 -0.038022 0.370184 -0.041343 -0.023806 16 C 0.370184 -0.038022 -0.029227 -0.037360 -0.023806 -0.041343 17 H -0.034438 0.004980 0.000900 0.001057 0.001313 -0.005677 18 H -0.030735 -0.003738 0.001975 0.001293 0.000343 0.004848 19 H 0.001057 0.000900 0.004980 -0.034438 -0.005677 0.001313 20 H 0.001293 0.001975 -0.003738 -0.030735 0.004848 0.000343 21 H 0.005367 -0.044411 0.370516 -0.043084 0.003275 -0.000146 22 H -0.043084 0.370516 -0.044411 0.005367 -0.000146 0.003275 23 H 0.372711 -0.034665 0.006275 -0.000124 0.005752 -0.042501 7 8 9 10 11 12 1 C -0.026561 0.000147 0.000976 -0.000019 0.000959 -0.024748 2 C -0.000086 -0.000180 0.001984 -0.000037 -0.001000 0.004609 3 C 0.001984 -0.000180 -0.000086 -0.001000 -0.000037 0.000955 4 C 0.000976 0.000147 -0.026561 0.000959 -0.000019 0.001755 5 C -0.041730 -0.092870 0.293251 -0.076054 0.003301 -0.027220 6 C 0.293251 -0.092870 -0.041730 0.003301 -0.076054 0.346874 7 C 4.354935 0.218281 -0.018325 -0.000097 0.607638 -0.026177 8 O 0.218281 8.319013 0.218281 -0.065069 -0.065069 0.001671 9 C -0.018325 0.218281 4.354935 0.607638 -0.000097 0.003357 10 O -0.000097 -0.065069 0.607638 7.962304 -0.000029 -0.000043 11 O 0.607638 -0.065069 -0.000097 -0.000029 7.962304 -0.000817 12 H -0.026177 0.001671 0.003357 -0.000043 -0.000817 0.549516 13 H 0.003357 0.001671 -0.026177 -0.000817 -0.000043 -0.005467 14 H -0.000063 0.000126 -0.002832 0.004533 0.000001 -0.000150 15 C -0.000037 -0.000095 0.004053 0.000059 -0.000004 0.000270 16 C 0.004053 -0.000095 -0.000037 -0.000004 0.000059 -0.005623 17 H 0.000096 0.000001 -0.000015 0.000000 -0.000000 0.004877 18 H -0.000107 0.000001 0.000009 0.000000 0.000000 0.000041 19 H -0.000015 0.000001 0.000096 -0.000000 0.000000 -0.000437 20 H 0.000009 0.000001 -0.000107 0.000000 0.000000 0.000011 21 H -0.000019 -0.000022 0.000833 -0.000107 0.000000 0.000018 22 H 0.000833 -0.000022 -0.000019 0.000000 -0.000107 -0.000161 23 H -0.002832 0.000126 -0.000063 0.000001 0.004533 -0.002317 13 14 15 16 17 18 1 C 0.001755 -0.000124 -0.037360 0.370184 -0.034438 -0.030735 2 C 0.000955 0.006275 -0.029227 -0.038022 0.004980 -0.003738 3 C 0.004609 -0.034665 -0.038022 -0.029227 0.000900 0.001975 4 C -0.024748 0.372711 0.370184 -0.037360 0.001057 0.001293 5 C 0.346874 -0.042501 -0.041343 -0.023806 0.001313 0.000343 6 C -0.027220 0.005752 -0.023806 -0.041343 -0.005677 0.004848 7 C 0.003357 -0.000063 -0.000037 0.004053 0.000096 -0.000107 8 O 0.001671 0.000126 -0.000095 -0.000095 0.000001 0.000001 9 C -0.026177 -0.002832 0.004053 -0.000037 -0.000015 0.000009 10 O -0.000817 0.004533 0.000059 -0.000004 0.000000 0.000000 11 O -0.000043 0.000001 -0.000004 0.000059 -0.000000 0.000000 12 H -0.005467 -0.000150 0.000270 -0.005623 0.004877 0.000041 13 H 0.549516 -0.002317 -0.005623 0.000270 -0.000437 0.000011 14 H -0.002317 0.579038 -0.034543 0.004969 -0.000141 -0.000124 15 C -0.005623 -0.034543 5.075174 0.351010 -0.032375 -0.029861 16 C 0.000270 0.004969 0.351010 5.075174 0.362630 0.371619 17 H -0.000437 -0.000141 -0.032375 0.362630 0.597819 -0.035077 18 H 0.000011 -0.000124 -0.029861 0.371619 -0.035077 0.572892 19 H 0.004877 -0.001828 0.362630 -0.032375 -0.008292 0.004101 20 H 0.000041 -0.002222 0.371619 -0.029861 0.004101 -0.009716 21 H -0.000161 -0.005463 0.003147 -0.000127 0.000017 -0.000011 22 H 0.000018 -0.000120 -0.000127 0.003147 -0.000160 0.000455 23 H -0.000150 -0.000001 0.004969 -0.034543 -0.001828 -0.002222 19 20 21 22 23 1 C 0.001057 0.001293 0.005367 -0.043084 0.372711 2 C 0.000900 0.001975 -0.044411 0.370516 -0.034665 3 C 0.004980 -0.003738 0.370516 -0.044411 0.006275 4 C -0.034438 -0.030735 -0.043084 0.005367 -0.000124 5 C -0.005677 0.004848 0.003275 -0.000146 0.005752 6 C 0.001313 0.000343 -0.000146 0.003275 -0.042501 7 C -0.000015 0.000009 -0.000019 0.000833 -0.002832 8 O 0.000001 0.000001 -0.000022 -0.000022 0.000126 9 C 0.000096 -0.000107 0.000833 -0.000019 -0.000063 10 O -0.000000 0.000000 -0.000107 0.000000 0.000001 11 O 0.000000 0.000000 0.000000 -0.000107 0.004533 12 H -0.000437 0.000011 0.000018 -0.000161 -0.002317 13 H 0.004877 0.000041 -0.000161 0.000018 -0.000150 14 H -0.001828 -0.002222 -0.005463 -0.000120 -0.000001 15 C 0.362630 0.371619 0.003147 -0.000127 0.004969 16 C -0.032375 -0.029861 -0.000127 0.003147 -0.034543 17 H -0.008292 0.004101 0.000017 -0.000160 -0.001828 18 H 0.004101 -0.009716 -0.000011 0.000455 -0.002222 19 H 0.597819 -0.035077 -0.000160 0.000017 -0.000141 20 H -0.035077 0.572892 0.000455 -0.000011 -0.000124 21 H -0.000160 0.000455 0.568152 -0.006347 -0.000120 22 H 0.000017 -0.000011 -0.006347 0.568152 -0.005463 23 H -0.000141 -0.000124 -0.000120 -0.005463 0.579038 Mulliken charges: 1 1 C -0.128710 2 C -0.125167 3 C -0.125167 4 C -0.128710 5 C -0.224997 6 C -0.224997 7 C 0.630637 8 O -0.442996 9 C 0.630637 10 O -0.435517 11 O -0.435517 12 H 0.179205 13 H 0.179205 14 H 0.153689 15 C -0.270693 16 C -0.270693 17 H 0.140650 18 H 0.154004 19 H 0.140650 20 H 0.154004 21 H 0.148397 22 H 0.148397 23 H 0.153689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024978 2 C 0.023230 3 C 0.023230 4 C 0.024978 5 C -0.045792 6 C -0.045792 7 C 0.630637 8 O -0.442996 9 C 0.630637 10 O -0.435517 11 O -0.435517 15 C 0.023961 16 C 0.023961 APT charges: 1 1 C 0.127476 2 C -0.044287 3 C -0.044287 4 C 0.127476 5 C -0.075338 6 C -0.075338 7 C 1.114093 8 O -0.878781 9 C 1.114093 10 O -0.695251 11 O -0.695251 12 H -0.007403 13 H -0.007403 14 H -0.024427 15 C 0.092546 16 C 0.092546 17 H -0.039203 18 H -0.036116 19 H -0.039203 20 H -0.036116 21 H 0.027301 22 H 0.027301 23 H -0.024427 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103048 2 C -0.016986 3 C -0.016986 4 C 0.103048 5 C -0.082740 6 C -0.082740 7 C 1.114093 8 O -0.878781 9 C 1.114093 10 O -0.695251 11 O -0.695251 15 C 0.017227 16 C 0.017227 Electronic spatial extent (au): = 1859.2696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4378 Y= -4.8095 Z= 0.0000 Tot= 5.0199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7945 YY= -82.8009 ZZ= -82.7025 XY= -2.1862 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3048 YY= -4.7016 ZZ= -4.6032 XY= -2.1862 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6199 YYY= -5.9092 ZZZ= -0.0000 XYY= -5.4799 XXY= 7.8126 XXZ= -0.0000 XZZ= 0.5137 YZZ= -23.7191 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.7512 YYYY= -1266.0782 ZZZZ= -841.6045 XXXY= -1.2601 XXXZ= -0.0000 YYYX= -8.4435 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -262.2422 XXZZ= -174.9457 YYZZ= -381.6023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7894 N-N= 8.302365983150D+02 E-N=-3.087770413725D+03 KE= 6.072016389431D+02 Symmetry A' KE= 3.420336571476D+02 Symmetry A" KE= 2.651679817955D+02 Exact polarizability: 82.899 3.099 93.822 -0.000 0.000 111.000 Approx polarizability: 126.760 5.143 127.937 -0.000 0.000 190.698 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8763 -0.0012 -0.0010 -0.0001 0.8468 6.0704 Low frequencies --- 57.9425 141.5786 158.8615 Diagonal vibrational polarizability: 8.0139327 12.2690290 18.0769312 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 -- 57.9388 141.5786 158.8615 Red. masses -- 5.2953 11.9359 6.2309 Frc consts -- 0.0105 0.1410 0.0926 IR Inten -- 0.1892 5.7316 1.2313 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 0.04 0.07 -0.04 0.00 -0.08 0.05 0.00 2 6 0.07 0.04 0.19 0.07 -0.17 0.00 -0.09 0.25 0.00 3 6 -0.07 -0.04 0.19 0.07 -0.17 -0.00 -0.09 0.25 -0.00 4 6 -0.13 -0.03 0.04 0.07 -0.04 -0.00 -0.08 0.05 -0.00 5 6 -0.02 0.02 -0.02 0.10 -0.00 -0.00 -0.16 0.01 -0.00 6 6 0.02 -0.02 -0.02 0.10 -0.00 0.00 -0.16 0.01 0.00 7 6 -0.10 0.03 -0.04 0.04 0.03 -0.00 0.02 -0.07 0.00 8 8 -0.00 0.00 -0.05 0.45 -0.15 -0.00 0.34 -0.20 -0.00 9 6 0.10 -0.03 -0.04 0.04 0.03 0.00 0.02 -0.07 -0.00 10 8 0.25 -0.08 -0.05 -0.41 0.22 0.01 0.01 -0.09 0.01 11 8 -0.25 0.08 -0.05 -0.41 0.22 -0.01 0.01 -0.09 -0.01 12 1 0.04 -0.12 -0.06 0.10 -0.02 0.00 -0.14 0.04 -0.04 13 1 -0.04 0.12 -0.06 0.10 -0.02 -0.00 -0.14 0.04 0.04 14 1 -0.25 -0.07 0.04 0.06 -0.04 0.00 -0.09 0.06 -0.00 15 6 -0.12 0.00 -0.07 -0.04 0.01 0.00 0.08 -0.02 -0.00 16 6 0.12 -0.00 -0.07 -0.04 0.01 -0.00 0.08 -0.02 0.00 17 1 0.18 -0.06 -0.23 -0.05 0.10 -0.00 0.09 -0.15 -0.00 18 1 0.23 0.03 0.02 -0.11 -0.03 -0.00 0.19 0.05 0.00 19 1 -0.18 0.06 -0.23 -0.05 0.10 0.00 0.09 -0.15 0.00 20 1 -0.23 -0.03 0.02 -0.11 -0.03 0.00 0.19 0.05 -0.00 21 1 -0.13 -0.06 0.28 0.08 -0.27 -0.00 -0.11 0.42 0.00 22 1 0.13 0.06 0.28 0.08 -0.27 0.00 -0.11 0.42 -0.00 23 1 0.25 0.07 0.04 0.06 -0.04 -0.00 -0.09 0.06 0.00 4 5 6 A" A" A' Frequencies -- 185.9220 240.4060 318.0313 Red. masses -- 4.0440 1.9817 4.2647 Frc consts -- 0.0824 0.0675 0.2541 IR Inten -- 0.9017 1.2612 3.7650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.00 0.03 0.04 0.02 -0.10 -0.06 -0.00 2 6 -0.01 0.08 -0.02 0.01 -0.00 0.07 -0.10 -0.06 -0.00 3 6 0.01 -0.08 -0.02 -0.01 0.00 0.07 -0.10 -0.06 0.00 4 6 0.02 -0.09 -0.00 -0.03 -0.04 0.02 -0.10 -0.06 0.00 5 6 0.06 0.01 0.13 -0.01 -0.01 0.02 -0.04 0.02 0.01 6 6 -0.06 -0.01 0.13 0.01 0.01 0.02 -0.04 0.02 -0.01 7 6 -0.04 -0.06 0.05 -0.01 -0.01 -0.00 0.03 0.06 -0.00 8 8 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 0.02 0.00 9 6 0.04 0.06 0.05 0.01 0.01 -0.00 0.03 0.06 0.00 10 8 -0.03 0.21 0.00 0.01 0.06 -0.02 0.07 0.20 -0.06 11 8 0.03 -0.21 0.00 -0.01 -0.06 -0.02 0.07 0.20 0.06 12 1 -0.09 -0.03 0.21 0.01 -0.02 0.01 -0.05 0.09 0.01 13 1 0.09 0.03 0.21 -0.01 0.02 0.01 -0.05 0.09 -0.01 14 1 0.04 -0.23 -0.00 -0.07 -0.09 0.02 -0.10 -0.08 0.00 15 6 -0.11 0.01 -0.14 0.12 -0.10 -0.06 0.11 -0.19 -0.00 16 6 0.11 -0.01 -0.14 -0.12 0.10 -0.06 0.11 -0.19 0.00 17 1 0.17 -0.18 -0.28 -0.20 0.39 0.09 0.13 -0.44 -0.00 18 1 0.31 0.09 -0.06 -0.40 0.02 -0.27 0.33 -0.05 -0.00 19 1 -0.17 0.18 -0.28 0.20 -0.39 0.09 0.13 -0.44 0.00 20 1 -0.31 -0.09 -0.06 0.40 -0.02 -0.27 0.33 -0.05 0.00 21 1 0.02 -0.15 -0.03 -0.03 -0.01 0.10 -0.10 -0.09 -0.01 22 1 -0.02 0.15 -0.03 0.03 0.01 0.10 -0.10 -0.09 0.01 23 1 -0.04 0.23 -0.00 0.07 0.09 0.02 -0.10 -0.08 -0.00 7 8 9 A' A" A' Frequencies -- 377.1541 384.4791 438.6786 Red. masses -- 2.6581 5.0280 6.5356 Frc consts -- 0.2228 0.4379 0.7410 IR Inten -- 1.1983 0.7269 9.7712 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.00 -0.07 0.14 0.07 -0.07 -0.07 -0.00 2 6 0.01 0.13 -0.00 -0.06 0.25 0.05 -0.09 0.05 -0.00 3 6 0.01 0.13 0.00 0.06 -0.25 0.05 -0.09 0.05 0.00 4 6 0.03 -0.11 0.00 0.07 -0.14 0.07 -0.07 -0.07 0.00 5 6 0.08 -0.07 0.01 0.09 -0.08 -0.03 0.16 0.08 -0.03 6 6 0.08 -0.07 -0.01 -0.09 0.08 -0.03 0.16 0.08 0.03 7 6 0.04 -0.03 -0.00 -0.04 0.08 -0.09 0.15 0.07 -0.02 8 8 -0.04 -0.04 0.00 -0.00 0.00 -0.07 0.03 0.29 -0.00 9 6 0.04 -0.03 0.00 0.04 -0.08 -0.09 0.15 0.07 0.02 10 8 0.01 0.09 -0.04 -0.09 -0.08 -0.08 -0.12 -0.16 0.17 11 8 0.01 0.09 0.04 0.09 0.08 -0.08 -0.12 -0.16 -0.17 12 1 0.06 -0.04 0.02 -0.13 0.05 0.06 0.12 0.28 0.08 13 1 0.06 -0.04 -0.02 0.13 -0.05 0.06 0.12 0.28 -0.08 14 1 0.03 -0.15 0.00 0.05 -0.04 0.07 -0.09 -0.09 0.00 15 6 -0.11 -0.05 -0.00 -0.01 -0.09 0.12 -0.00 -0.13 -0.00 16 6 -0.11 -0.05 0.00 0.01 0.09 0.12 -0.00 -0.13 0.00 17 1 -0.12 0.12 -0.00 0.02 0.03 0.12 0.01 -0.25 -0.01 18 1 -0.25 -0.13 -0.00 0.07 0.15 0.06 0.11 -0.06 -0.00 19 1 -0.12 0.12 0.00 -0.02 -0.03 0.12 0.01 -0.25 0.01 20 1 -0.25 -0.13 0.00 -0.07 -0.15 0.06 0.11 -0.06 0.00 21 1 -0.02 0.54 -0.00 0.10 -0.49 0.01 -0.10 0.29 -0.01 22 1 -0.02 0.54 0.00 -0.10 0.49 0.01 -0.10 0.29 0.01 23 1 0.03 -0.15 -0.00 -0.05 0.04 0.07 -0.09 -0.09 -0.00 10 11 12 A" A" A' Frequencies -- 522.8557 592.4772 596.7223 Red. masses -- 4.6776 4.4876 6.7765 Frc consts -- 0.7534 0.9281 1.4217 IR Inten -- 0.4388 11.8343 5.0408 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 -0.06 -0.11 0.07 0.08 0.07 -0.08 0.19 2 6 0.09 0.16 -0.14 -0.09 -0.06 0.04 0.21 -0.02 0.00 3 6 -0.09 -0.16 -0.14 0.09 0.06 0.04 0.21 -0.02 -0.00 4 6 -0.12 -0.02 -0.06 0.11 -0.07 0.08 0.07 -0.08 -0.19 5 6 -0.13 -0.02 -0.08 -0.12 -0.11 0.05 -0.18 0.08 -0.01 6 6 0.13 0.02 -0.08 0.12 0.11 0.05 -0.18 0.08 0.01 7 6 0.11 -0.03 0.08 0.26 0.03 0.00 -0.17 0.16 -0.05 8 8 -0.00 0.00 0.08 -0.00 -0.00 -0.00 0.14 0.11 0.00 9 6 -0.11 0.03 0.08 -0.26 -0.03 0.00 -0.17 0.16 0.05 10 8 0.09 0.11 0.02 0.08 -0.01 -0.09 0.06 -0.02 0.09 11 8 -0.09 -0.11 0.02 -0.08 0.01 -0.09 0.06 -0.02 -0.09 12 1 0.20 0.10 -0.25 0.15 0.39 -0.08 -0.11 -0.15 -0.12 13 1 -0.20 -0.10 -0.25 -0.15 -0.39 -0.08 -0.11 -0.15 0.12 14 1 0.02 0.11 -0.07 0.08 -0.13 0.08 0.06 -0.11 -0.19 15 6 -0.04 -0.06 0.13 0.00 -0.02 -0.03 -0.08 -0.17 -0.03 16 6 0.04 0.06 0.13 -0.00 0.02 -0.03 -0.08 -0.17 0.03 17 1 0.04 0.20 0.12 0.02 -0.17 -0.07 -0.07 0.02 -0.03 18 1 -0.08 -0.01 0.11 0.19 0.15 -0.05 -0.17 -0.18 -0.07 19 1 -0.04 -0.20 0.12 -0.02 0.17 -0.07 -0.07 0.02 0.03 20 1 0.08 0.01 0.11 -0.19 -0.15 -0.05 -0.17 -0.18 0.07 21 1 -0.14 -0.34 -0.04 0.15 0.12 -0.06 0.10 0.22 0.14 22 1 0.14 0.34 -0.04 -0.15 -0.12 -0.06 0.10 0.22 -0.14 23 1 -0.02 -0.11 -0.07 -0.08 0.13 0.08 0.06 -0.11 0.19 13 14 15 A' A" A" Frequencies -- 624.4675 635.0263 669.3405 Red. masses -- 12.9198 4.5983 5.6726 Frc consts -- 2.9684 1.0925 1.4974 IR Inten -- 0.6616 2.5659 0.0409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.08 -0.13 -0.03 0.06 -0.04 0.07 2 6 -0.06 -0.01 -0.00 -0.11 0.17 0.12 0.07 0.08 -0.11 3 6 -0.06 -0.01 0.00 0.11 -0.17 0.12 -0.07 -0.08 -0.11 4 6 0.00 -0.00 0.09 0.08 0.13 -0.03 -0.06 0.04 0.07 5 6 0.04 0.02 0.12 0.03 0.07 -0.09 -0.08 0.14 0.25 6 6 0.04 0.02 -0.12 -0.03 -0.07 -0.09 0.08 -0.14 0.25 7 6 -0.03 -0.01 -0.41 0.09 -0.11 0.02 0.11 -0.14 -0.09 8 8 -0.11 -0.30 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.16 9 6 -0.03 -0.01 0.41 -0.09 0.11 0.02 -0.11 0.14 -0.09 10 8 0.07 0.12 0.43 0.04 0.00 0.06 -0.02 -0.15 0.00 11 8 0.07 0.12 -0.43 -0.04 -0.00 0.06 0.02 0.15 0.00 12 1 -0.03 -0.14 0.07 -0.05 0.12 -0.08 0.09 -0.19 0.25 13 1 -0.03 -0.14 -0.07 0.05 -0.12 -0.08 -0.09 0.19 0.25 14 1 0.04 -0.08 0.09 -0.12 0.08 -0.03 0.17 -0.17 0.07 15 6 0.03 0.05 0.01 0.09 0.15 -0.10 -0.02 0.02 -0.03 16 6 0.03 0.05 -0.01 -0.09 -0.15 -0.10 0.02 -0.02 -0.03 17 1 0.02 0.01 0.01 -0.12 -0.14 -0.01 0.01 0.21 -0.04 18 1 0.03 0.04 0.04 -0.14 -0.21 -0.04 -0.15 -0.12 -0.05 19 1 0.02 0.01 -0.01 0.12 0.14 -0.01 -0.01 -0.21 -0.04 20 1 0.03 0.04 -0.04 0.14 0.21 -0.04 0.15 0.12 -0.05 21 1 -0.02 -0.01 -0.06 0.17 -0.40 0.05 -0.09 -0.19 -0.07 22 1 -0.02 -0.01 0.06 -0.17 0.40 0.05 0.09 0.19 -0.07 23 1 0.04 -0.08 -0.09 0.12 -0.08 -0.03 -0.17 0.17 0.07 16 17 18 A' A' A" Frequencies -- 694.2945 741.7344 786.5289 Red. masses -- 3.2001 1.9390 5.0576 Frc consts -- 0.9089 0.6285 1.8434 IR Inten -- 16.8603 21.3523 12.7894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.18 -0.04 0.01 0.10 0.04 -0.08 -0.04 2 6 0.08 0.11 0.00 0.03 -0.12 0.00 0.07 0.06 -0.01 3 6 0.08 0.11 -0.00 0.03 -0.12 -0.00 -0.07 -0.06 -0.01 4 6 -0.05 0.06 -0.18 -0.04 0.01 -0.10 -0.04 0.08 -0.04 5 6 0.00 0.04 -0.02 -0.00 0.05 -0.03 -0.06 -0.08 0.14 6 6 0.00 0.04 0.02 -0.00 0.05 0.03 0.06 0.08 0.14 7 6 0.13 -0.09 -0.02 0.04 -0.04 -0.00 -0.04 0.25 0.02 8 8 -0.10 -0.07 -0.00 -0.05 -0.06 -0.00 -0.00 0.00 0.09 9 6 0.13 -0.09 0.02 0.04 -0.04 0.00 0.04 -0.25 0.02 10 8 -0.03 0.02 0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.13 11 8 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.02 -0.03 -0.13 12 1 0.02 0.15 -0.04 0.02 0.08 -0.03 0.04 0.07 0.21 13 1 0.02 0.15 0.04 0.02 0.08 0.03 -0.04 -0.07 0.21 14 1 -0.08 0.06 -0.18 -0.07 0.02 -0.10 0.00 -0.10 -0.04 15 6 -0.05 -0.06 -0.03 0.01 0.07 -0.02 0.06 0.19 -0.03 16 6 -0.05 -0.06 0.03 0.01 0.07 0.02 -0.06 -0.19 -0.03 17 1 -0.02 -0.03 -0.04 0.05 -0.09 -0.05 -0.11 -0.11 0.07 18 1 0.00 0.00 -0.04 0.18 0.14 0.08 -0.19 -0.34 0.10 19 1 -0.02 -0.03 0.04 0.05 -0.09 0.05 0.11 0.11 0.07 20 1 0.00 0.00 0.04 0.18 0.14 -0.08 0.19 0.34 0.10 21 1 0.03 -0.56 0.13 -0.06 0.59 0.07 -0.14 -0.20 0.11 22 1 0.03 -0.56 -0.13 -0.06 0.59 -0.07 0.14 0.20 0.11 23 1 -0.08 0.06 0.18 -0.07 0.02 0.10 -0.00 0.10 -0.04 19 20 21 A' A' A' Frequencies -- 810.5666 845.3919 859.6724 Red. masses -- 2.3113 2.9549 2.1545 Frc consts -- 0.8947 1.2443 0.9381 IR Inten -- 1.8424 2.2925 11.6480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.02 -0.02 -0.04 0.15 -0.01 -0.08 0.02 2 6 0.01 0.03 0.00 -0.12 0.01 0.01 0.01 0.03 0.00 3 6 0.01 0.03 -0.00 -0.12 0.01 -0.01 0.01 0.03 -0.00 4 6 -0.02 0.05 -0.02 -0.02 -0.04 -0.15 -0.01 -0.08 -0.02 5 6 0.14 0.01 -0.04 0.10 -0.03 -0.06 -0.05 -0.10 0.05 6 6 0.14 0.01 0.04 0.10 -0.03 0.06 -0.05 -0.10 -0.05 7 6 -0.12 0.04 0.01 -0.08 0.03 -0.00 0.03 0.00 -0.01 8 8 0.03 -0.07 -0.00 0.04 -0.01 0.00 0.03 0.10 0.00 9 6 -0.12 0.04 -0.01 -0.08 0.03 0.00 0.03 0.00 0.01 10 8 0.02 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.01 0.01 11 8 0.02 -0.02 0.02 0.02 -0.00 0.00 0.00 0.01 -0.01 12 1 0.08 -0.13 0.23 0.06 -0.18 0.18 -0.02 -0.12 -0.11 13 1 0.08 -0.13 -0.23 0.06 -0.18 -0.18 -0.02 -0.12 0.11 14 1 -0.03 0.09 -0.02 -0.11 -0.15 -0.15 -0.01 -0.29 -0.02 15 6 -0.10 -0.02 0.02 0.10 0.04 -0.12 -0.03 0.11 -0.09 16 6 -0.10 -0.02 -0.02 0.10 0.04 0.12 -0.03 0.11 0.09 17 1 0.03 -0.36 -0.29 0.00 0.32 0.32 0.10 -0.17 -0.19 18 1 0.29 0.12 0.20 -0.16 0.01 -0.15 0.25 0.15 0.39 19 1 0.03 -0.36 0.29 0.00 0.32 -0.32 0.10 -0.17 0.19 20 1 0.29 0.12 -0.20 -0.16 0.01 0.15 0.25 0.15 -0.39 21 1 0.00 -0.06 0.02 -0.15 -0.09 0.03 -0.00 -0.16 0.03 22 1 0.00 -0.06 -0.02 -0.15 -0.09 -0.03 -0.00 -0.16 -0.03 23 1 -0.03 0.09 0.02 -0.11 -0.15 0.15 -0.01 -0.29 0.02 22 23 24 A" A' A" Frequencies -- 876.0529 920.9272 926.7517 Red. masses -- 2.7844 3.0929 3.4424 Frc consts -- 1.2591 1.5455 1.7419 IR Inten -- 5.4910 0.4935 39.7775 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.14 -0.01 -0.09 -0.08 0.01 -0.09 0.04 2 6 -0.12 0.01 -0.04 0.05 0.03 -0.02 0.02 0.02 -0.02 3 6 0.12 -0.01 -0.04 0.05 0.03 0.02 -0.02 -0.02 -0.02 4 6 -0.02 0.07 0.14 -0.01 -0.09 0.08 -0.01 0.09 0.04 5 6 -0.12 0.06 -0.02 0.03 0.18 0.07 0.17 0.02 0.00 6 6 0.12 -0.06 -0.02 0.03 0.18 -0.07 -0.17 -0.02 0.00 7 6 -0.09 0.07 0.00 -0.05 0.02 0.04 0.10 0.00 -0.05 8 8 0.00 -0.00 0.06 -0.03 -0.12 -0.00 -0.00 -0.00 0.23 9 6 0.09 -0.07 0.00 -0.05 0.02 -0.04 -0.10 -0.00 -0.05 10 8 -0.02 0.02 -0.02 -0.01 -0.04 -0.04 0.02 -0.00 -0.08 11 8 0.02 -0.02 -0.02 -0.01 -0.04 0.04 -0.02 0.00 -0.08 12 1 0.19 -0.24 -0.17 -0.00 0.37 -0.03 -0.26 0.06 0.21 13 1 -0.19 0.24 -0.17 -0.00 0.37 0.03 0.26 -0.06 0.21 14 1 -0.04 0.11 0.15 -0.07 -0.42 0.09 0.01 0.27 0.03 15 6 -0.03 -0.03 -0.04 0.01 0.01 -0.13 -0.10 -0.05 -0.02 16 6 0.03 0.03 -0.04 0.01 0.01 0.13 0.10 0.05 -0.02 17 1 0.06 0.15 -0.15 -0.00 -0.04 0.17 0.12 0.37 -0.11 18 1 0.02 0.05 -0.12 -0.02 -0.03 0.15 -0.12 -0.05 -0.10 19 1 -0.06 -0.15 -0.15 -0.00 -0.04 -0.17 -0.12 -0.37 -0.11 20 1 -0.02 -0.05 -0.12 -0.02 -0.03 -0.15 0.12 0.05 -0.10 21 1 0.30 -0.12 -0.30 0.10 -0.12 -0.04 -0.02 0.15 -0.02 22 1 -0.30 0.12 -0.30 0.10 -0.12 0.04 0.02 -0.15 -0.02 23 1 0.04 -0.11 0.15 -0.07 -0.42 -0.09 -0.01 -0.27 0.03 25 26 27 A' A" A" Frequencies -- 961.8779 973.1088 974.0259 Red. masses -- 2.4721 2.4391 1.5889 Frc consts -- 1.3476 1.3608 0.8881 IR Inten -- 0.5229 109.8656 33.9397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.08 -0.04 0.04 0.00 0.00 0.05 -0.00 2 6 0.15 0.00 -0.04 0.06 -0.07 0.00 -0.01 0.11 -0.00 3 6 0.15 0.00 0.04 -0.06 0.07 0.00 0.01 -0.11 -0.00 4 6 -0.15 0.01 0.08 0.04 -0.04 0.00 -0.00 -0.05 -0.00 5 6 0.01 -0.07 -0.06 -0.02 0.08 -0.01 -0.03 0.04 -0.00 6 6 0.01 -0.07 0.06 0.02 -0.08 -0.01 0.03 -0.04 -0.00 7 6 -0.00 -0.01 -0.02 -0.01 -0.05 -0.08 -0.01 -0.02 -0.03 8 8 0.02 0.04 -0.00 -0.00 -0.00 0.20 0.00 -0.00 0.08 9 6 -0.00 -0.01 0.02 0.01 0.05 -0.08 0.01 0.02 -0.03 10 8 0.01 0.02 0.01 -0.00 -0.00 -0.04 -0.00 -0.00 -0.02 11 8 0.01 0.02 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 12 1 -0.11 -0.01 0.32 0.05 -0.21 -0.06 0.06 -0.13 -0.06 13 1 -0.11 -0.01 -0.32 -0.05 0.21 -0.06 -0.06 0.13 -0.06 14 1 -0.44 0.04 0.09 0.13 -0.11 0.00 -0.00 -0.15 -0.00 15 6 0.02 0.02 -0.03 0.08 -0.02 0.00 0.03 0.03 0.01 16 6 0.02 0.02 0.03 -0.08 0.02 0.00 -0.03 -0.03 0.01 17 1 -0.07 -0.04 0.27 -0.07 -0.29 0.03 -0.05 -0.10 0.05 18 1 -0.06 0.02 -0.09 0.17 0.18 0.00 0.02 -0.00 0.03 19 1 -0.07 -0.04 -0.27 0.07 0.29 0.03 0.05 0.10 0.05 20 1 -0.06 0.02 0.09 -0.17 -0.18 0.00 -0.02 0.00 0.03 21 1 0.13 0.04 0.09 -0.09 -0.44 0.10 -0.03 0.64 -0.01 22 1 0.13 0.04 -0.09 0.09 0.44 0.10 0.03 -0.64 -0.01 23 1 -0.44 0.04 -0.09 -0.13 0.11 0.00 0.00 0.15 -0.00 28 29 30 A" A" A' Frequencies -- 1004.8362 1024.3179 1053.3103 Red. masses -- 2.4661 3.7055 2.9816 Frc consts -- 1.4671 2.2907 1.9490 IR Inten -- 13.9369 3.0139 1.6656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 0.12 0.06 0.12 0.20 -0.04 -0.17 0.03 2 6 0.14 0.06 -0.03 0.07 -0.05 -0.09 0.02 0.03 -0.00 3 6 -0.14 -0.06 -0.03 -0.07 0.05 -0.09 0.02 0.03 0.00 4 6 0.08 0.09 0.12 -0.06 -0.12 0.20 -0.04 -0.17 -0.03 5 6 0.00 -0.03 -0.04 0.12 -0.03 -0.10 -0.01 0.05 -0.06 6 6 -0.00 0.03 -0.04 -0.12 0.03 -0.10 -0.01 0.05 0.06 7 6 -0.02 0.03 0.03 0.05 -0.01 0.02 -0.02 0.01 0.00 8 8 -0.00 0.00 -0.06 0.00 0.00 -0.02 -0.00 -0.02 -0.00 9 6 0.02 -0.03 0.03 -0.05 0.01 0.02 -0.02 0.01 -0.00 10 8 -0.00 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 11 8 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.00 0.00 12 1 -0.00 0.10 -0.06 -0.06 -0.09 -0.23 -0.11 0.19 0.26 13 1 0.00 -0.10 -0.06 0.06 0.09 -0.23 -0.11 0.19 -0.26 14 1 0.28 0.29 0.11 -0.15 -0.34 0.21 -0.01 -0.17 -0.03 15 6 0.06 -0.03 -0.06 0.02 0.15 -0.02 0.05 0.09 0.20 16 6 -0.06 0.03 -0.06 -0.02 -0.15 -0.02 0.05 0.09 -0.20 17 1 -0.02 -0.14 -0.14 -0.06 0.02 0.04 0.10 0.20 -0.36 18 1 0.16 0.20 -0.14 -0.15 -0.25 0.03 0.04 0.06 -0.18 19 1 0.02 0.14 -0.14 0.06 -0.02 0.04 0.10 0.20 0.36 20 1 -0.16 -0.20 -0.14 0.15 0.25 0.03 0.04 0.06 0.18 21 1 -0.28 0.15 0.15 0.01 -0.08 -0.19 -0.05 -0.15 0.13 22 1 0.28 -0.15 0.15 -0.01 0.08 -0.19 -0.05 -0.15 -0.13 23 1 -0.28 -0.29 0.11 0.15 0.34 0.21 -0.01 -0.17 0.03 31 32 33 A' A" A" Frequencies -- 1070.3871 1105.3997 1113.6112 Red. masses -- 2.1039 2.4996 2.2070 Frc consts -- 1.4202 1.7995 1.6126 IR Inten -- 2.1547 67.7759 79.7448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.03 -0.10 0.04 -0.03 0.09 -0.03 -0.01 2 6 0.03 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.02 3 6 0.03 0.00 0.01 -0.01 0.01 0.03 0.02 -0.02 -0.02 4 6 -0.08 0.03 -0.03 0.10 -0.04 -0.03 -0.09 0.03 -0.01 5 6 0.06 -0.04 0.17 0.00 0.14 -0.05 0.06 0.06 0.01 6 6 0.06 -0.04 -0.17 -0.00 -0.14 -0.05 -0.06 -0.06 0.01 7 6 -0.03 0.02 0.01 0.06 0.11 0.08 0.09 0.08 0.07 8 8 0.02 0.00 -0.00 -0.00 0.00 -0.06 -0.00 0.00 -0.06 9 6 -0.03 0.02 -0.01 -0.06 -0.11 0.08 -0.09 -0.08 0.07 10 8 0.00 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 11 8 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 12 1 0.16 -0.02 -0.41 -0.00 -0.38 -0.01 -0.12 -0.32 0.19 13 1 0.16 -0.02 0.41 0.00 0.38 -0.01 0.12 0.32 0.19 14 1 -0.02 -0.16 -0.02 0.38 -0.18 -0.04 -0.30 0.06 -0.01 15 6 0.00 0.01 0.06 -0.08 0.01 0.01 0.10 -0.07 0.00 16 6 0.00 0.01 -0.06 0.08 -0.01 0.01 -0.10 0.07 0.00 17 1 -0.05 -0.03 0.08 0.03 0.17 0.10 -0.05 -0.28 -0.07 18 1 0.06 0.18 -0.37 -0.11 -0.09 -0.09 0.19 0.20 0.13 19 1 -0.05 -0.03 -0.08 -0.03 -0.17 0.10 0.05 0.28 -0.07 20 1 0.06 0.18 0.37 0.11 0.09 -0.09 -0.19 -0.20 0.13 21 1 -0.09 0.02 0.19 -0.10 -0.01 0.17 0.08 0.02 -0.11 22 1 -0.09 0.02 -0.19 0.10 0.01 0.17 -0.08 -0.02 -0.11 23 1 -0.02 -0.16 0.02 -0.38 0.18 -0.04 0.30 -0.06 -0.01 34 35 36 A' A' A' Frequencies -- 1151.8648 1176.8329 1211.2661 Red. masses -- 1.0356 1.1991 1.2491 Frc consts -- 0.8096 0.9784 1.0797 IR Inten -- 0.0077 2.0185 7.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.05 0.01 -0.01 -0.07 0.02 2 6 0.01 -0.00 -0.01 -0.00 -0.01 0.03 0.01 0.02 0.03 3 6 0.01 -0.00 0.01 -0.00 -0.01 -0.03 0.01 0.02 -0.03 4 6 0.00 0.01 0.01 0.01 0.05 -0.01 -0.01 -0.07 -0.02 5 6 -0.00 -0.01 0.02 -0.01 -0.00 0.04 -0.01 0.02 -0.03 6 6 -0.00 -0.01 -0.02 -0.01 -0.00 -0.04 -0.01 0.02 0.03 7 6 -0.00 -0.01 -0.00 0.01 -0.03 -0.01 -0.00 -0.01 -0.00 8 8 0.00 0.01 0.00 0.01 0.03 -0.00 0.00 0.00 0.00 9 6 -0.00 -0.01 0.00 0.01 -0.03 0.01 -0.00 -0.01 0.00 10 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 12 1 -0.11 0.09 0.21 -0.18 0.02 0.37 0.04 -0.03 -0.06 13 1 -0.11 0.09 -0.21 -0.18 0.02 -0.37 0.04 -0.03 0.06 14 1 0.34 0.02 0.01 0.19 -0.34 -0.01 0.26 0.20 -0.03 15 6 -0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.02 0.05 0.03 16 6 -0.00 0.00 0.01 -0.02 -0.02 0.01 -0.02 0.05 -0.03 17 1 -0.04 -0.07 0.13 -0.01 -0.00 -0.03 -0.16 -0.31 0.41 18 1 -0.02 -0.04 0.06 0.07 0.15 -0.24 0.06 0.12 -0.09 19 1 -0.04 -0.07 -0.13 -0.01 -0.00 0.03 -0.16 -0.31 -0.41 20 1 -0.02 -0.04 -0.06 0.07 0.15 0.24 0.06 0.12 0.09 21 1 -0.29 -0.01 0.45 0.14 0.04 -0.24 0.12 -0.04 -0.19 22 1 -0.29 -0.01 -0.45 0.14 0.04 0.24 0.12 -0.04 0.19 23 1 0.34 0.02 -0.01 0.19 -0.34 0.01 0.26 0.20 0.03 37 38 39 A' A' A" Frequencies -- 1243.3070 1250.3596 1264.9780 Red. masses -- 1.4132 7.8063 1.2361 Frc consts -- 1.2871 7.1906 1.1654 IR Inten -- 15.0646 212.2385 0.1941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.00 0.03 -0.01 -0.02 0.05 0.01 2 6 0.01 -0.01 0.04 0.00 -0.00 0.01 0.02 -0.00 -0.01 3 6 0.01 -0.01 -0.04 0.00 -0.00 -0.01 -0.02 0.00 -0.01 4 6 -0.06 0.01 -0.04 0.00 0.03 0.01 0.02 -0.05 0.01 5 6 0.03 -0.07 0.06 -0.06 -0.16 -0.10 -0.04 0.04 -0.02 6 6 0.03 -0.07 -0.06 -0.06 -0.16 0.10 0.04 -0.04 -0.02 7 6 -0.03 0.02 0.00 0.16 0.37 0.19 -0.00 0.00 -0.00 8 8 0.01 -0.00 0.00 -0.11 -0.27 0.00 -0.00 -0.00 0.00 9 6 -0.03 0.02 -0.00 0.16 0.37 -0.19 0.00 -0.00 -0.00 10 8 0.01 -0.00 0.00 -0.02 -0.04 0.08 0.00 0.00 0.00 11 8 0.01 -0.00 -0.00 -0.02 -0.04 -0.08 -0.00 -0.00 0.00 12 1 -0.06 0.44 0.05 -0.06 0.04 0.06 -0.09 0.07 0.29 13 1 -0.06 0.44 -0.05 -0.06 0.04 -0.06 0.09 -0.07 0.29 14 1 0.19 0.21 -0.06 0.22 -0.29 0.01 -0.27 0.26 0.01 15 6 0.03 0.00 0.01 -0.02 0.01 -0.01 -0.04 0.04 -0.01 16 6 0.03 0.00 -0.01 -0.02 0.01 0.01 0.04 -0.04 -0.01 17 1 0.04 0.10 -0.05 -0.03 -0.06 0.05 -0.09 -0.09 0.34 18 1 -0.10 -0.20 0.27 0.07 0.14 -0.17 0.02 0.09 -0.33 19 1 0.04 0.10 0.05 -0.03 -0.06 -0.05 0.09 0.09 0.34 20 1 -0.10 -0.20 -0.27 0.07 0.14 0.17 -0.02 -0.09 -0.33 21 1 0.13 0.03 -0.21 0.01 0.02 -0.02 0.00 0.00 -0.05 22 1 0.13 0.03 0.21 0.01 0.02 0.02 -0.00 -0.00 -0.05 23 1 0.19 0.21 0.06 0.22 -0.29 -0.01 0.27 -0.26 0.01 40 41 42 A" A" A' Frequencies -- 1273.3601 1289.2613 1294.7340 Red. masses -- 1.3813 1.4037 1.5268 Frc consts -- 1.3196 1.3747 1.5080 IR Inten -- 3.8551 0.7831 8.9159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 -0.00 -0.10 -0.00 0.05 0.01 -0.02 2 6 0.03 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 3 6 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 4 6 0.02 0.03 0.02 0.00 0.10 -0.00 0.05 0.01 0.02 5 6 -0.03 0.09 -0.05 0.04 -0.03 0.03 -0.00 -0.06 -0.10 6 6 0.03 -0.09 -0.05 -0.04 0.03 0.03 -0.00 -0.06 0.10 7 6 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.05 -0.03 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 9 6 0.03 -0.02 0.00 0.00 -0.00 0.00 -0.05 -0.03 0.03 10 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 11 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 12 1 -0.13 0.46 0.22 0.08 -0.03 -0.27 0.09 0.55 -0.22 13 1 0.13 -0.46 0.22 -0.08 0.03 -0.27 0.09 0.55 0.22 14 1 -0.14 -0.38 0.03 -0.12 -0.37 0.01 -0.01 -0.08 0.02 15 6 0.01 -0.04 0.01 -0.06 -0.04 -0.01 -0.03 -0.01 -0.04 16 6 -0.01 0.04 0.01 0.06 0.04 -0.01 -0.03 -0.01 0.04 17 1 0.03 0.03 -0.08 -0.09 -0.17 0.40 0.00 0.00 -0.03 18 1 -0.00 -0.03 0.17 0.02 0.11 -0.20 0.12 0.20 -0.23 19 1 -0.03 -0.03 -0.08 0.09 0.17 0.40 0.00 0.00 0.03 20 1 0.00 0.03 0.17 -0.02 -0.11 -0.20 0.12 0.20 0.23 21 1 0.00 0.00 -0.06 -0.01 -0.00 -0.01 -0.04 -0.00 0.06 22 1 -0.00 -0.00 -0.06 0.01 0.00 -0.01 -0.04 -0.00 -0.06 23 1 0.14 0.38 0.03 0.12 0.37 0.01 -0.01 -0.08 -0.02 43 44 45 A" A" A" Frequencies -- 1334.2543 1347.0620 1356.8093 Red. masses -- 1.5998 1.3081 1.3897 Frc consts -- 1.6780 1.3985 1.5074 IR Inten -- 5.1286 0.3646 0.1673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.03 0.01 0.01 0.09 -0.01 -0.02 2 6 -0.00 0.00 -0.00 0.04 0.00 0.05 0.00 -0.00 0.04 3 6 0.00 -0.00 -0.00 -0.04 -0.00 0.05 -0.00 0.00 0.04 4 6 0.01 0.05 0.01 -0.03 -0.01 0.01 -0.09 0.01 -0.02 5 6 -0.06 -0.11 -0.07 -0.01 -0.01 -0.02 0.02 0.02 -0.01 6 6 0.06 0.11 -0.07 0.01 0.01 -0.02 -0.02 -0.02 -0.01 7 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 8 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.01 0.04 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 10 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 8 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.13 -0.37 0.48 -0.03 0.01 0.08 -0.05 0.17 0.04 13 1 0.13 0.37 0.48 0.03 -0.01 0.08 0.05 -0.17 0.04 14 1 0.05 -0.29 0.02 0.31 0.11 -0.01 0.40 -0.12 -0.03 15 6 -0.01 0.00 0.01 -0.02 -0.05 -0.07 0.03 0.06 0.05 16 6 0.01 -0.00 0.01 0.02 0.05 -0.07 -0.03 -0.06 0.05 17 1 0.02 0.04 -0.04 -0.09 -0.20 0.27 0.01 0.04 -0.06 18 1 -0.00 0.01 -0.03 -0.10 -0.18 0.28 0.13 0.23 -0.37 19 1 -0.02 -0.04 -0.04 0.09 0.20 0.27 -0.01 -0.04 -0.06 20 1 0.00 -0.01 -0.03 0.10 0.18 0.28 -0.13 -0.23 -0.37 21 1 -0.01 -0.00 0.01 0.20 0.01 -0.30 0.16 0.01 -0.19 22 1 0.01 0.00 0.01 -0.20 -0.01 -0.30 -0.16 -0.01 -0.19 23 1 -0.05 0.29 0.02 -0.31 -0.11 -0.01 -0.40 0.12 -0.03 46 47 48 A' A' A" Frequencies -- 1369.6986 1400.1243 1415.6741 Red. masses -- 1.4450 1.5829 1.7492 Frc consts -- 1.5972 1.8283 2.0655 IR Inten -- 1.3051 1.8424 1.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.00 -0.11 -0.02 -0.05 0.09 0.00 0.04 2 6 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.13 -0.01 -0.06 3 6 -0.01 0.00 0.01 0.03 0.00 -0.01 0.13 0.01 -0.06 4 6 0.04 -0.07 0.00 -0.11 -0.02 0.05 -0.09 -0.00 0.04 5 6 -0.01 -0.00 0.08 0.01 0.03 -0.06 0.00 0.01 -0.02 6 6 -0.01 -0.00 -0.08 0.01 0.03 0.06 -0.00 -0.01 -0.02 7 6 0.01 0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 8 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 0.01 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 10 8 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 8 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 -0.13 0.04 0.19 0.12 -0.21 -0.17 -0.07 0.16 0.12 13 1 -0.13 0.04 -0.19 0.12 -0.21 0.17 0.07 -0.16 0.12 14 1 -0.13 0.49 -0.00 0.47 0.07 0.03 0.25 0.01 0.04 15 6 -0.02 -0.01 -0.07 0.01 -0.02 -0.07 -0.00 -0.02 -0.04 16 6 -0.02 -0.01 0.07 0.01 -0.02 0.07 0.00 0.02 -0.04 17 1 0.06 0.11 -0.13 0.12 0.23 -0.26 -0.08 -0.12 0.22 18 1 0.14 0.24 -0.25 0.02 0.07 -0.12 0.03 -0.01 0.07 19 1 0.06 0.11 0.13 0.12 0.23 0.26 0.08 0.12 0.22 20 1 0.14 0.24 0.25 0.02 0.07 0.12 -0.03 0.01 0.07 21 1 -0.01 -0.01 0.02 0.05 0.00 -0.03 -0.23 -0.02 0.48 22 1 -0.01 -0.01 -0.02 0.05 0.00 0.03 0.23 0.02 0.48 23 1 -0.13 0.49 0.00 0.47 0.07 -0.03 -0.25 -0.01 0.04 49 50 51 A" A' A' Frequencies -- 1518.0361 1536.9989 1691.8123 Red. masses -- 1.0779 1.0942 5.7116 Frc consts -- 1.4635 1.5229 9.6319 IR Inten -- 0.9481 2.3522 0.2247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.45 3 6 -0.01 -0.00 0.00 0.00 0.00 0.01 0.05 0.00 -0.45 4 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.06 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.02 -0.01 0.00 -0.02 -0.00 0.01 -0.04 -0.01 13 1 -0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.04 0.01 14 1 -0.01 -0.00 -0.01 0.01 -0.02 0.01 -0.29 -0.02 0.07 15 6 0.02 0.04 -0.04 -0.02 -0.04 0.04 -0.00 -0.01 -0.01 16 6 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 -0.00 -0.01 0.01 17 1 -0.13 0.42 0.23 -0.14 0.42 0.24 -0.01 0.07 0.00 18 1 0.41 0.13 0.24 0.41 0.13 0.24 0.05 0.02 0.00 19 1 0.13 -0.42 0.23 -0.14 0.42 -0.24 -0.01 0.07 -0.00 20 1 -0.41 -0.13 0.24 0.41 0.13 -0.24 0.05 0.02 -0.00 21 1 0.01 0.00 -0.02 0.01 -0.00 0.00 -0.41 -0.02 0.12 22 1 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 -0.41 -0.02 -0.12 23 1 0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.29 -0.02 -0.07 52 53 54 A" A' A" Frequencies -- 1870.7311 1939.6926 3049.8394 Red. masses -- 13.1281 12.9223 1.0655 Frc consts -- 27.0692 28.6456 5.8395 IR Inten -- 503.0736 130.3241 22.4955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.01 -0.03 -0.04 0.02 0.04 0.03 -0.00 -0.00 0.00 6 6 0.01 0.03 -0.04 0.02 0.04 -0.03 0.00 0.00 0.00 7 6 -0.13 -0.28 0.50 -0.11 -0.24 0.53 0.00 -0.00 0.00 8 8 0.00 0.00 0.01 0.01 0.04 0.00 0.00 0.00 0.00 9 6 0.13 0.28 0.50 -0.11 -0.24 -0.53 -0.00 0.00 0.00 10 8 -0.07 -0.15 -0.35 0.07 0.14 0.33 -0.00 -0.00 -0.00 11 8 0.07 0.15 -0.35 0.07 0.14 -0.33 0.00 0.00 -0.00 12 1 -0.01 -0.03 0.04 0.01 -0.06 0.05 -0.02 -0.00 -0.01 13 1 0.01 0.03 0.04 0.01 -0.06 -0.05 0.02 0.00 -0.01 14 1 0.00 0.03 0.01 0.01 -0.03 -0.01 -0.00 0.00 -0.04 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 0.02 -0.03 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 -0.03 17 1 -0.00 0.00 -0.00 0.00 0.01 0.00 0.60 0.03 0.22 18 1 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.15 0.22 0.09 19 1 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.60 -0.03 0.22 20 1 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.15 -0.22 0.09 21 1 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 22 1 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 23 1 -0.00 -0.03 0.01 0.01 -0.03 0.01 0.00 -0.00 -0.04 55 56 57 A' A" A' Frequencies -- 3062.8329 3071.0209 3083.0518 Red. masses -- 1.0645 1.0851 1.0847 Frc consts -- 5.8834 6.0293 6.0746 IR Inten -- 45.4645 6.4486 11.5896 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 0.01 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 5 6 0.00 0.00 -0.00 0.05 0.00 -0.02 -0.05 -0.00 0.02 6 6 0.00 0.00 0.00 -0.05 -0.00 -0.02 -0.05 -0.00 -0.02 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 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.05 -0.01 -0.02 0.65 0.05 0.27 0.64 0.05 0.27 13 1 -0.05 -0.01 0.02 -0.65 -0.05 0.27 0.64 0.05 -0.27 14 1 0.00 -0.00 0.06 -0.00 -0.00 -0.05 0.00 0.00 0.09 15 6 -0.03 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.03 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.58 0.02 0.21 0.01 0.00 0.00 0.03 0.00 0.01 18 1 -0.18 0.26 0.11 -0.01 0.02 0.01 -0.03 0.04 0.02 19 1 0.58 0.02 -0.21 -0.01 -0.00 0.00 0.03 0.00 -0.01 20 1 -0.18 0.26 -0.11 0.01 -0.02 0.01 -0.03 0.04 -0.02 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 1 0.00 -0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.09 58 59 60 A" A' A" Frequencies -- 3096.2651 3114.3450 3115.3772 Red. masses -- 1.1009 1.1003 1.0867 Frc consts -- 6.2183 6.2875 6.2141 IR Inten -- 0.9235 35.3570 37.2246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 0.00 -0.06 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.06 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.02 0.00 -0.01 -0.06 -0.00 -0.03 0.04 0.00 0.02 13 1 0.02 -0.00 -0.01 -0.06 -0.00 0.03 -0.04 -0.00 0.02 14 1 -0.00 -0.00 -0.06 0.01 0.01 0.30 0.02 0.01 0.70 15 6 -0.05 0.04 -0.01 0.05 -0.03 0.01 -0.00 0.00 -0.00 16 6 0.05 -0.04 -0.01 0.05 -0.03 -0.01 0.00 -0.00 -0.00 17 1 -0.25 -0.02 -0.10 -0.30 -0.02 -0.12 0.02 0.00 0.01 18 1 -0.32 0.51 0.22 -0.27 0.43 0.19 -0.03 0.05 0.02 19 1 0.25 0.02 -0.10 -0.30 -0.02 0.12 -0.02 -0.00 0.01 20 1 0.32 -0.51 0.22 -0.27 0.43 -0.19 0.03 -0.05 0.02 21 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.00 -0.03 22 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.04 0.00 -0.03 23 1 0.00 0.00 -0.06 0.01 0.01 -0.30 -0.02 -0.01 0.70 61 62 63 A' A" A' Frequencies -- 3117.8061 3195.1522 3215.8329 Red. masses -- 1.0900 1.0862 1.1018 Frc consts -- 6.2428 6.5332 6.7131 IR Inten -- 8.5969 3.3255 15.1101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.05 0.00 -0.03 -0.05 -0.00 0.04 3 6 0.00 0.00 0.00 -0.05 -0.00 -0.03 -0.05 -0.00 -0.04 4 6 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.06 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.06 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.02 0.01 0.63 -0.00 0.00 0.05 -0.00 0.00 0.04 15 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.02 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.08 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.15 -0.24 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.08 0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.15 -0.24 0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.03 -0.00 -0.02 0.58 0.04 0.39 0.58 0.04 0.40 22 1 -0.03 -0.00 0.02 -0.58 -0.04 0.39 0.58 0.04 -0.40 23 1 0.02 0.01 -0.63 0.00 -0.00 0.05 -0.00 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1405.292457 2019.543716 2724.303656 X -0.009138 0.000000 0.999958 Y 0.999958 -0.000000 0.009138 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06163 0.04289 0.03179 Rotational constants (GHZ): 1.28425 0.89364 0.66246 Zero-point vibrational energy 488944.4 (Joules/Mol) 116.86051 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.36 203.70 228.57 267.50 345.89 (Kelvin) 457.58 542.64 553.18 631.16 752.27 852.44 858.55 898.47 913.66 963.03 998.94 1067.19 1131.64 1166.22 1216.33 1236.88 1260.44 1325.01 1333.39 1383.93 1400.09 1401.41 1445.74 1473.76 1515.48 1540.05 1590.42 1602.24 1657.28 1693.20 1742.74 1788.84 1798.99 1820.02 1832.08 1854.96 1862.83 1919.69 1938.12 1952.15 1970.69 2014.47 2036.84 2184.12 2211.40 2434.14 2691.56 2790.79 4388.04 4406.73 4418.51 4435.82 4454.83 4480.85 4482.33 4485.83 4597.11 4626.87 Zero-point correction= 0.186229 (Hartree/Particle) Thermal correction to Energy= 0.195677 Thermal correction to Enthalpy= 0.196621 Thermal correction to Gibbs Free Energy= 0.151167 Sum of electronic and zero-point Energies= -612.572081 Sum of electronic and thermal Energies= -612.562633 Sum of electronic and thermal Enthalpies= -612.561689 Sum of electronic and thermal Free Energies= -612.607142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.789 38.729 95.665 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.426 Vibrational 121.012 32.768 23.802 Vibration 1 0.596 1.974 4.526 Vibration 2 0.615 1.912 2.782 Vibration 3 0.621 1.893 2.563 Vibration 4 0.632 1.859 2.268 Vibration 5 0.657 1.779 1.800 Vibration 6 0.704 1.639 1.320 Vibration 7 0.748 1.519 1.051 Vibration 8 0.753 1.503 1.021 Vibration 9 0.799 1.386 0.831 Vibration 10 0.878 1.199 0.603 Vibration 11 0.950 1.048 0.463 Vibration 12 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.293675D-69 -69.532132 -160.103652 Total V=0 0.134036D+17 16.127221 37.134299 Vib (Bot) 0.315915D-83 -83.500430 -192.266846 Vib (Bot) 1 0.356499D+01 0.552058 1.271161 Vib (Bot) 2 0.143559D+01 0.157030 0.361574 Vib (Bot) 3 0.127303D+01 0.104840 0.241402 Vib (Bot) 4 0.107805D+01 0.032641 0.075158 Vib (Bot) 5 0.815472D+00 -0.088591 -0.203989 Vib (Bot) 6 0.591775D+00 -0.227844 -0.524629 Vib (Bot) 7 0.480345D+00 -0.318446 -0.733250 Vib (Bot) 8 0.468782D+00 -0.329029 -0.757617 Vib (Bot) 9 0.394486D+00 -0.403968 -0.930172 Vib (Bot) 10 0.307906D+00 -0.511582 -1.177960 Vib (Bot) 11 0.253974D+00 -0.595211 -1.370525 Vib (Bot) 12 0.251076D+00 -0.600195 -1.382000 Vib (V=0) 0.144186D+03 2.158923 4.971105 Vib (V=0) 1 0.409988D+01 0.612771 1.410958 Vib (V=0) 2 0.202017D+01 0.305388 0.703181 Vib (V=0) 3 0.186770D+01 0.271308 0.624710 Vib (V=0) 4 0.168836D+01 0.227465 0.523758 Vib (V=0) 5 0.145655D+01 0.163326 0.376073 Vib (V=0) 6 0.127472D+01 0.105416 0.242730 Vib (V=0) 7 0.119335D+01 0.076767 0.176763 Vib (V=0) 8 0.118539D+01 0.073861 0.170070 Vib (V=0) 9 0.113688D+01 0.055716 0.128290 Vib (V=0) 10 0.108720D+01 0.036310 0.083607 Vib (V=0) 11 0.106081D+01 0.025636 0.059028 Vib (V=0) 12 0.105950D+01 0.025101 0.057796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933930D+08 7.970314 18.352327 Rotational 0.995367D+06 5.997983 13.810867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112134 0.000057700 0.000005750 2 6 -0.000066183 -0.000009708 0.000039055 3 6 0.000013379 -0.000009708 0.000075674 4 6 0.000068563 0.000057700 0.000088918 5 6 0.000121601 0.000032917 -0.000101613 6 6 -0.000001902 0.000032917 -0.000158456 7 6 -0.000030751 -0.000175081 0.000125763 8 8 0.000058447 0.000245469 -0.000126986 9 6 -0.000075530 -0.000175081 0.000105153 10 8 -0.000037194 0.000003324 -0.000033458 11 8 0.000049606 0.000003324 0.000006492 12 1 -0.000013525 0.000011110 0.000064979 13 1 -0.000040562 0.000011110 0.000052535 14 1 -0.000053740 -0.000019147 -0.000043304 15 6 0.000088035 0.000039034 -0.000012706 16 6 -0.000047605 0.000039034 -0.000075135 17 1 -0.000009812 0.000002387 0.000052325 18 1 0.000020802 -0.000063499 -0.000017548 19 1 -0.000033364 0.000002387 0.000041485 20 1 -0.000000200 -0.000063499 -0.000027215 21 1 -0.000010711 -0.000001772 -0.000049988 22 1 0.000044937 -0.000001772 -0.000024375 23 1 0.000067846 -0.000019147 0.000012657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245469 RMS 0.000069633 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150352 RMS 0.000029745 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 --- 0.00185 0.00375 0.00614 0.01048 0.01348 Eigenvalues --- 0.01690 0.01974 0.02297 0.02475 0.02890 Eigenvalues --- 0.03468 0.03558 0.04023 0.04063 0.04171 Eigenvalues --- 0.04336 0.04340 0.04532 0.04703 0.04828 Eigenvalues --- 0.04963 0.05299 0.06730 0.06868 0.07763 Eigenvalues --- 0.07901 0.08161 0.08600 0.09605 0.09868 Eigenvalues --- 0.10836 0.11041 0.11537 0.14782 0.16755 Eigenvalues --- 0.17370 0.19721 0.19932 0.21533 0.22117 Eigenvalues --- 0.22961 0.23599 0.23865 0.24607 0.24734 Eigenvalues --- 0.25267 0.29781 0.30260 0.30622 0.33023 Eigenvalues --- 0.33330 0.33463 0.33478 0.33762 0.34033 Eigenvalues --- 0.34225 0.34375 0.34505 0.36178 0.36272 Eigenvalues --- 0.53132 0.93375 0.94689 Angle between quadratic step and forces= 42.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015430 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85950 0.00003 0.00000 0.00003 0.00003 2.85953 R2 2.94700 0.00002 0.00000 0.00019 0.00019 2.94719 R3 2.93896 -0.00000 0.00000 -0.00000 -0.00000 2.93895 R4 2.06501 -0.00007 0.00000 -0.00019 -0.00019 2.06482 R5 2.53079 0.00003 0.00000 0.00004 0.00004 2.53083 R6 2.05280 -0.00005 0.00000 -0.00014 -0.00014 2.05266 R7 2.85950 0.00003 0.00000 0.00003 0.00003 2.85953 R8 2.05280 -0.00005 0.00000 -0.00014 -0.00014 2.05266 R9 2.94700 0.00002 0.00000 0.00019 0.00019 2.94719 R10 2.06501 -0.00007 0.00000 -0.00019 -0.00019 2.06482 R11 2.93896 -0.00000 0.00000 -0.00000 -0.00000 2.93895 R12 2.90858 0.00006 0.00000 0.00032 0.00032 2.90890 R13 2.87398 0.00007 0.00000 0.00035 0.00035 2.87433 R14 2.07108 -0.00007 0.00000 -0.00022 -0.00022 2.07086 R15 2.87398 0.00007 0.00000 0.00035 0.00035 2.87433 R16 2.07108 -0.00007 0.00000 -0.00022 -0.00022 2.07086 R17 2.62751 -0.00015 0.00000 -0.00059 -0.00059 2.62693 R18 2.26311 -0.00005 0.00000 -0.00003 -0.00003 2.26308 R19 2.62751 -0.00015 0.00000 -0.00059 -0.00059 2.62693 R20 2.26311 -0.00005 0.00000 -0.00003 -0.00003 2.26308 R21 2.94128 0.00007 0.00000 0.00022 0.00022 2.94150 R22 2.07284 -0.00005 0.00000 -0.00016 -0.00016 2.07268 R23 2.06790 -0.00007 0.00000 -0.00019 -0.00019 2.06771 R24 2.07284 -0.00005 0.00000 -0.00016 -0.00016 2.07268 R25 2.06790 -0.00007 0.00000 -0.00019 -0.00019 2.06771 A1 1.88883 0.00001 0.00000 0.00004 0.00004 1.88887 A2 1.88668 0.00001 0.00000 0.00017 0.00017 1.88685 A3 1.96607 0.00000 0.00000 0.00013 0.00013 1.96621 A4 1.85737 -0.00003 0.00000 -0.00022 -0.00022 1.85715 A5 1.91452 -0.00001 0.00000 -0.00024 -0.00024 1.91428 A6 1.94628 0.00001 0.00000 0.00010 0.00010 1.94638 A7 1.99850 0.00000 0.00000 0.00003 0.00003 1.99853 A8 2.11892 0.00000 0.00000 0.00001 0.00001 2.11892 A9 2.16577 -0.00000 0.00000 -0.00004 -0.00004 2.16573 A10 1.99850 0.00000 0.00000 0.00003 0.00003 1.99853 A11 2.16577 -0.00000 0.00000 -0.00004 -0.00004 2.16573 A12 2.11892 0.00000 0.00000 0.00001 0.00001 2.11892 A13 1.88883 0.00001 0.00000 0.00004 0.00004 1.88887 A14 1.96607 0.00000 0.00000 0.00013 0.00013 1.96621 A15 1.88668 0.00001 0.00000 0.00017 0.00017 1.88685 A16 1.91452 -0.00001 0.00000 -0.00024 -0.00024 1.91428 A17 1.85737 -0.00003 0.00000 -0.00022 -0.00022 1.85715 A18 1.94628 0.00001 0.00000 0.00010 0.00010 1.94638 A19 1.91598 0.00000 0.00000 -0.00004 -0.00004 1.91594 A20 1.96145 0.00001 0.00000 -0.00011 -0.00011 1.96134 A21 1.90780 -0.00001 0.00000 -0.00007 -0.00007 1.90772 A22 1.82279 -0.00003 0.00000 -0.00012 -0.00012 1.82266 A23 1.97159 0.00001 0.00000 0.00019 0.00019 1.97178 A24 1.88387 0.00001 0.00000 0.00015 0.00015 1.88402 A25 1.91598 0.00000 0.00000 -0.00004 -0.00004 1.91594 A26 1.96145 0.00001 0.00000 -0.00011 -0.00011 1.96134 A27 1.90780 -0.00001 0.00000 -0.00007 -0.00007 1.90772 A28 1.82279 -0.00003 0.00000 -0.00012 -0.00012 1.82266 A29 1.97159 0.00001 0.00000 0.00019 0.00019 1.97178 A30 1.88387 0.00001 0.00000 0.00015 0.00015 1.88402 A31 1.91712 -0.00004 0.00000 -0.00014 -0.00014 1.91698 A32 2.24494 0.00003 0.00000 0.00009 0.00009 2.24502 A33 2.12112 0.00001 0.00000 0.00006 0.00006 2.12118 A34 1.94468 0.00013 0.00000 0.00053 0.00053 1.94520 A35 1.91712 -0.00004 0.00000 -0.00014 -0.00014 1.91698 A36 2.24494 0.00003 0.00000 0.00009 0.00009 2.24502 A37 2.12112 0.00001 0.00000 0.00006 0.00006 2.12118 A38 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A39 1.91115 -0.00000 0.00000 -0.00002 -0.00002 1.91113 A40 1.90271 -0.00001 0.00000 -0.00007 -0.00007 1.90265 A41 1.93685 0.00001 0.00000 0.00003 0.00003 1.93689 A42 1.93472 0.00000 0.00000 0.00003 0.00003 1.93475 A43 1.86660 -0.00000 0.00000 0.00001 0.00001 1.86662 A44 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A45 1.91115 -0.00000 0.00000 -0.00002 -0.00002 1.91113 A46 1.90271 -0.00001 0.00000 -0.00007 -0.00007 1.90265 A47 1.93685 0.00001 0.00000 0.00003 0.00003 1.93689 A48 1.93472 0.00000 0.00000 0.00003 0.00003 1.93475 A49 1.86660 -0.00000 0.00000 0.00001 0.00001 1.86662 D1 0.99850 -0.00001 0.00000 0.00000 0.00000 0.99851 D2 -2.14539 -0.00001 0.00000 0.00004 0.00004 -2.14535 D3 -1.00648 0.00001 0.00000 0.00015 0.00015 -1.00633 D4 2.13281 0.00002 0.00000 0.00019 0.00019 2.13300 D5 3.11825 -0.00001 0.00000 -0.00019 -0.00019 3.11806 D6 -0.02564 -0.00001 0.00000 -0.00015 -0.00015 -0.02580 D7 -0.94909 0.00001 0.00000 0.00004 0.00004 -0.94905 D8 1.07133 -0.00001 0.00000 -0.00020 -0.00020 1.07113 D9 -3.12067 -0.00000 0.00000 -0.00013 -0.00013 -3.12080 D10 1.07505 0.00001 0.00000 0.00014 0.00014 1.07520 D11 3.09547 -0.00001 0.00000 -0.00010 -0.00010 3.09538 D12 -1.09653 0.00000 0.00000 -0.00002 -0.00002 -1.09655 D13 -3.10035 0.00001 0.00000 -0.00000 -0.00000 -3.10036 D14 -1.07994 -0.00002 0.00000 -0.00024 -0.00024 -1.08018 D15 1.01124 -0.00000 0.00000 -0.00017 -0.00017 1.01108 D16 0.95377 -0.00001 0.00000 -0.00015 -0.00015 0.95361 D17 3.08103 -0.00000 0.00000 -0.00013 -0.00013 3.08090 D18 -1.16553 -0.00001 0.00000 -0.00016 -0.00016 -1.16569 D19 -1.07182 -0.00001 0.00000 -0.00017 -0.00017 -1.07199 D20 1.05544 -0.00000 0.00000 -0.00014 -0.00014 1.05530 D21 3.09207 -0.00001 0.00000 -0.00017 -0.00017 3.09190 D22 3.12412 0.00000 0.00000 0.00020 0.00020 3.12432 D23 -1.03181 0.00001 0.00000 0.00023 0.00023 -1.03157 D24 1.00482 0.00001 0.00000 0.00020 0.00020 1.00502 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.13922 0.00000 0.00000 0.00004 0.00004 3.13926 D27 -3.13922 -0.00000 0.00000 -0.00004 -0.00004 -3.13926 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.99850 0.00001 0.00000 -0.00000 -0.00000 -0.99851 D30 -3.11825 0.00001 0.00000 0.00019 0.00019 -3.11806 D31 1.00648 -0.00001 0.00000 -0.00015 -0.00015 1.00633 D32 2.14539 0.00001 0.00000 -0.00004 -0.00004 2.14535 D33 0.02564 0.00001 0.00000 0.00015 0.00015 0.02580 D34 -2.13281 -0.00002 0.00000 -0.00019 -0.00019 -2.13300 D35 0.94909 -0.00001 0.00000 -0.00004 -0.00004 0.94905 D36 -1.07133 0.00001 0.00000 0.00020 0.00020 -1.07113 D37 3.12067 0.00000 0.00000 0.00013 0.00013 3.12080 D38 3.10035 -0.00001 0.00000 0.00000 0.00000 3.10036 D39 1.07994 0.00002 0.00000 0.00024 0.00024 1.08018 D40 -1.01124 0.00000 0.00000 0.00017 0.00017 -1.01108 D41 -1.07505 -0.00001 0.00000 -0.00014 -0.00014 -1.07520 D42 -3.09547 0.00001 0.00000 0.00010 0.00010 -3.09538 D43 1.09653 -0.00000 0.00000 0.00002 0.00002 1.09655 D44 -0.95377 0.00001 0.00000 0.00015 0.00015 -0.95361 D45 -3.08103 0.00000 0.00000 0.00013 0.00013 -3.08090 D46 1.16553 0.00001 0.00000 0.00016 0.00016 1.16569 D47 1.07182 0.00001 0.00000 0.00017 0.00017 1.07199 D48 -1.05544 0.00000 0.00000 0.00014 0.00014 -1.05530 D49 -3.09207 0.00001 0.00000 0.00017 0.00017 -3.09190 D50 -3.12412 -0.00000 0.00000 -0.00020 -0.00020 -3.12432 D51 1.03181 -0.00001 0.00000 -0.00023 -0.00023 1.03157 D52 -1.00482 -0.00001 0.00000 -0.00020 -0.00020 -1.00502 D53 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10648 0.00000 0.00000 0.00022 0.00022 -2.10627 D55 2.13410 -0.00000 0.00000 0.00001 0.00001 2.13412 D56 2.10648 -0.00000 0.00000 -0.00022 -0.00022 2.10627 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.04260 -0.00000 0.00000 -0.00021 -0.00021 -2.04280 D59 -2.13410 0.00000 0.00000 -0.00001 -0.00001 -2.13412 D60 2.04260 0.00000 0.00000 0.00021 0.00021 2.04280 D61 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D62 2.08937 -0.00000 0.00000 -0.00018 -0.00018 2.08919 D63 -1.04727 -0.00001 0.00000 -0.00033 -0.00033 -1.04760 D64 0.01347 0.00000 0.00000 0.00000 0.00000 0.01348 D65 -3.12317 -0.00000 0.00000 -0.00015 -0.00015 -3.12332 D66 -2.08879 -0.00000 0.00000 -0.00023 -0.00023 -2.08902 D67 1.05775 -0.00001 0.00000 -0.00038 -0.00038 1.05737 D68 -2.08937 0.00000 0.00000 0.00018 0.00018 -2.08919 D69 1.04727 0.00001 0.00000 0.00033 0.00033 1.04760 D70 -0.01347 -0.00000 0.00000 -0.00000 -0.00000 -0.01348 D71 3.12317 0.00000 0.00000 0.00015 0.00015 3.12332 D72 2.08879 0.00000 0.00000 0.00023 0.00023 2.08902 D73 -1.05775 0.00001 0.00000 0.00038 0.00038 -1.05737 D74 0.02316 0.00001 0.00000 0.00002 0.00002 0.02318 D75 -3.11390 0.00000 0.00000 -0.00012 -0.00012 -3.11402 D76 -0.02316 -0.00001 0.00000 -0.00002 -0.00002 -0.02318 D77 3.11390 -0.00000 0.00000 0.00012 0.00012 3.11402 D78 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D79 -2.11176 -0.00000 0.00000 0.00000 0.00000 -2.11176 D80 2.09988 -0.00001 0.00000 -0.00006 -0.00006 2.09982 D81 2.11176 0.00000 0.00000 -0.00000 -0.00000 2.11176 D82 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.07155 -0.00001 0.00000 -0.00006 -0.00006 -2.07161 D84 -2.09988 0.00001 0.00000 0.00006 0.00006 -2.09982 D85 2.07155 0.00001 0.00000 0.00006 0.00006 2.07161 D86 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.948839D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5595 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5552 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0928 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3392 -DE/DX = 0.0 ! ! R6 R(2,22) 1.0863 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5132 -DE/DX = 0.0 ! ! R8 R(3,21) 1.0863 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5595 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0928 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.5552 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5392 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.5208 -DE/DX = 0.0001 ! ! R14 R(5,13) 1.096 -DE/DX = -0.0001 ! ! R15 R(6,7) 1.5208 -DE/DX = 0.0001 ! ! R16 R(6,12) 1.096 -DE/DX = -0.0001 ! ! R17 R(7,8) 1.3904 -DE/DX = -0.0002 ! ! R18 R(7,11) 1.1976 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3904 -DE/DX = -0.0002 ! ! R20 R(9,10) 1.1976 -DE/DX = 0.0 ! ! R21 R(15,16) 1.5565 -DE/DX = 0.0001 ! ! R22 R(15,19) 1.0969 -DE/DX = -0.0001 ! ! R23 R(15,20) 1.0943 -DE/DX = -0.0001 ! ! R24 R(16,17) 1.0969 -DE/DX = -0.0001 ! ! R25 R(16,18) 1.0943 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 108.222 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.0987 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.6478 -DE/DX = 0.0 ! ! A4 A(6,1,16) 106.4195 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.6942 -DE/DX = 0.0 ! ! A6 A(16,1,23) 111.5136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5054 -DE/DX = 0.0 ! ! A8 A(1,2,22) 121.4049 -DE/DX = 0.0 ! ! A9 A(3,2,22) 124.0896 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.5054 -DE/DX = 0.0 ! ! A11 A(2,3,21) 124.0896 -DE/DX = 0.0 ! ! A12 A(4,3,21) 121.4049 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.222 -DE/DX = 0.0 ! ! A14 A(3,4,14) 112.6478 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.0987 -DE/DX = 0.0 ! ! A16 A(5,4,14) 109.6942 -DE/DX = 0.0 ! ! A17 A(5,4,15) 106.4195 -DE/DX = 0.0 ! ! A18 A(14,4,15) 111.5136 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.7773 -DE/DX = 0.0 ! ! A20 A(4,5,9) 112.3826 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.3086 -DE/DX = 0.0 ! ! A22 A(6,5,9) 104.438 -DE/DX = 0.0 ! ! A23 A(6,5,13) 112.9636 -DE/DX = 0.0 ! ! A24 A(9,5,13) 107.9377 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.7773 -DE/DX = 0.0 ! ! A26 A(1,6,7) 112.3826 -DE/DX = 0.0 ! ! A27 A(1,6,12) 109.3086 -DE/DX = 0.0 ! ! A28 A(5,6,7) 104.438 -DE/DX = 0.0 ! ! A29 A(5,6,12) 112.9636 -DE/DX = 0.0 ! ! A30 A(7,6,12) 107.9377 -DE/DX = 0.0 ! ! A31 A(6,7,8) 109.8428 -DE/DX = 0.0 ! ! A32 A(6,7,11) 128.6256 -DE/DX = 0.0 ! ! A33 A(8,7,11) 121.5311 -DE/DX = 0.0 ! ! A34 A(7,8,9) 111.4217 -DE/DX = 0.0001 ! ! A35 A(5,9,8) 109.8428 -DE/DX = 0.0 ! ! A36 A(5,9,10) 128.6256 -DE/DX = 0.0 ! ! A37 A(8,9,10) 121.5311 -DE/DX = 0.0 ! ! A38 A(4,15,16) 109.4952 -DE/DX = 0.0 ! ! A39 A(4,15,19) 109.501 -DE/DX = 0.0 ! ! A40 A(4,15,20) 109.0174 -DE/DX = 0.0 ! ! A41 A(16,15,19) 110.9734 -DE/DX = 0.0 ! ! A42 A(16,15,20) 110.8513 -DE/DX = 0.0 ! ! A43 A(19,15,20) 106.9485 -DE/DX = 0.0 ! ! A44 A(1,16,15) 109.4952 -DE/DX = 0.0 ! ! A45 A(1,16,17) 109.501 -DE/DX = 0.0 ! ! A46 A(1,16,18) 109.0174 -DE/DX = 0.0 ! ! A47 A(15,16,17) 110.9734 -DE/DX = 0.0 ! ! A48 A(15,16,18) 110.8513 -DE/DX = 0.0 ! ! A49 A(17,16,18) 106.9485 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.21 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) -122.9218 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -57.6671 -DE/DX = 0.0 ! ! D4 D(16,1,2,22) 122.201 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 178.6627 -DE/DX = 0.0 ! ! D6 D(23,1,2,22) -1.4692 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.3787 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 61.3828 -DE/DX = 0.0 ! ! D9 D(2,1,6,12) -178.8014 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 61.5959 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 177.3575 -DE/DX = 0.0 ! ! D12 D(16,1,6,12) -62.8268 -DE/DX = 0.0 ! ! D13 D(23,1,6,5) -177.6372 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) -61.8757 -DE/DX = 0.0 ! ! D15 D(23,1,6,12) 57.9401 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 54.647 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 176.5298 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) -66.78 -DE/DX = 0.0 ! ! D19 D(6,1,16,15) -61.4105 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) 60.4723 -DE/DX = 0.0 ! ! D21 D(6,1,16,18) 177.1625 -DE/DX = 0.0 ! ! D22 D(23,1,16,15) 178.999 -DE/DX = 0.0 ! ! D23 D(23,1,16,17) -59.1181 -DE/DX = 0.0 ! ! D24 D(23,1,16,18) 57.5721 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,21) 179.8641 -DE/DX = 0.0 ! ! D27 D(22,2,3,4) -179.8641 -DE/DX = 0.0 ! ! D28 D(22,2,3,21) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.21 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -178.6627 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 57.6671 -DE/DX = 0.0 ! ! D32 D(21,3,4,5) 122.9218 -DE/DX = 0.0 ! ! D33 D(21,3,4,14) 1.4692 -DE/DX = 0.0 ! ! D34 D(21,3,4,15) -122.201 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.3787 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -61.3828 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 178.8014 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) 177.6372 -DE/DX = 0.0 ! ! D39 D(14,4,5,9) 61.8757 -DE/DX = 0.0 ! ! D40 D(14,4,5,13) -57.9401 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -61.5959 -DE/DX = 0.0 ! ! D42 D(15,4,5,9) -177.3575 -DE/DX = 0.0 ! ! D43 D(15,4,5,13) 62.8268 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) -54.647 -DE/DX = 0.0 ! ! D45 D(3,4,15,19) -176.5298 -DE/DX = 0.0 ! ! D46 D(3,4,15,20) 66.78 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 61.4105 -DE/DX = 0.0 ! ! D48 D(5,4,15,19) -60.4723 -DE/DX = 0.0 ! ! D49 D(5,4,15,20) -177.1625 -DE/DX = 0.0 ! ! D50 D(14,4,15,16) -178.999 -DE/DX = 0.0 ! ! D51 D(14,4,15,19) 59.1181 -DE/DX = 0.0 ! ! D52 D(14,4,15,20) -57.5721 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -120.6926 -DE/DX = 0.0 ! ! D55 D(4,5,6,12) 122.2752 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 120.6926 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! D58 D(9,5,6,12) -117.0322 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) -122.2752 -DE/DX = 0.0 ! ! D60 D(13,5,6,7) 117.0322 -DE/DX = 0.0 ! ! D61 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(4,5,9,8) 119.7121 -DE/DX = 0.0 ! ! D63 D(4,5,9,10) -60.0044 -DE/DX = 0.0 ! ! D64 D(6,5,9,8) 0.772 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) -178.9445 -DE/DX = 0.0 ! ! D66 D(13,5,9,8) -119.6788 -DE/DX = 0.0 ! ! D67 D(13,5,9,10) 60.6048 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) -119.7121 -DE/DX = 0.0 ! ! D69 D(1,6,7,11) 60.0044 -DE/DX = 0.0 ! ! D70 D(5,6,7,8) -0.772 -DE/DX = 0.0 ! ! D71 D(5,6,7,11) 178.9445 -DE/DX = 0.0 ! ! D72 D(12,6,7,8) 119.6788 -DE/DX = 0.0 ! ! D73 D(12,6,7,11) -60.6048 -DE/DX = 0.0 ! ! D74 D(6,7,8,9) 1.3271 -DE/DX = 0.0 ! ! D75 D(11,7,8,9) -178.413 -DE/DX = 0.0 ! ! D76 D(7,8,9,5) -1.3271 -DE/DX = 0.0 ! ! D77 D(7,8,9,10) 178.413 -DE/DX = 0.0 ! ! D78 D(4,15,16,1) 0.0 -DE/DX = 0.0 ! ! D79 D(4,15,16,17) -120.9949 -DE/DX = 0.0 ! ! D80 D(4,15,16,18) 120.3143 -DE/DX = 0.0 ! ! D81 D(19,15,16,1) 120.9949 -DE/DX = 0.0 ! ! D82 D(19,15,16,17) 0.0 -DE/DX = 0.0 ! ! D83 D(19,15,16,18) -118.6909 -DE/DX = 0.0 ! ! D84 D(20,15,16,1) -120.3143 -DE/DX = 0.0 ! ! D85 D(20,15,16,17) 118.6909 -DE/DX = 0.0 ! ! D86 D(20,15,16,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.197496D+01 0.501986D+01 0.167444D+02 x 0.291573D+00 0.741105D+00 0.247206D+01 y 0.184774D+01 0.469649D+01 0.156658D+02 z -0.633499D+00 -0.161019D+01 -0.537103D+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 0.959068D+02 0.142119D+02 0.158129D+02 aniso 0.251163D+02 0.372186D+01 0.414113D+01 xx 0.106173D+03 0.157332D+02 0.175056D+02 yx 0.160341D+01 0.237600D+00 0.264366D+00 yy 0.933327D+02 0.138305D+02 0.153885D+02 zx 0.104869D+02 0.155400D+01 0.172906D+01 zy -0.348371D+01 -0.516233D+00 -0.574387D+00 zz 0.882148D+02 0.130721D+02 0.145446D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00843785 -0.04976085 0.00300387 6 0.40331279 -2.72657679 -0.91452604 6 2.82055846 -3.47611039 -0.91452604 6 4.67450746 -1.50183704 0.00300387 6 4.37449225 0.89752283 -1.68160240 6 1.59640422 1.75894554 -1.68160240 6 0.81560864 1.66038097 -4.44573403 8 2.84763242 0.88377823 -5.91936396 6 4.96254989 0.37450761 -4.44573403 8 6.89239278 -0.37126549 -5.36289513 8 -1.19761130 2.13726313 -5.36289513 1 1.35426656 3.70631928 -1.01943916 1 5.67589518 2.36627928 -1.01943916 1 6.63154188 -2.15761845 -0.06214637 6 3.89316428 -0.70997085 2.72328422 6 1.08384010 0.16113750 2.72328422 1 0.91359668 2.11725976 3.38757700 1 -0.04958745 -1.00888185 3.99710547 1 5.14023485 0.80667417 3.38757700 1 4.16580737 -2.31598113 3.99710547 1 3.44793521 -5.33769317 -1.51024835 1 -1.16721015 -3.90664022 -1.51024835 1 -1.99316557 0.51670968 -0.06214637 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.197496D+01 0.501986D+01 0.167444D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.197496D+01 0.501986D+01 0.167444D+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 0.959068D+02 0.142119D+02 0.158129D+02 aniso 0.251163D+02 0.372186D+01 0.414113D+01 xx 0.108464D+03 0.160727D+02 0.178833D+02 yx -0.817677D+01 -0.121167D+01 -0.134817D+01 yy 0.846296D+02 0.125408D+02 0.139535D+02 zx -0.120441D+00 -0.178475D-01 -0.198580D-01 zy -0.388421D+00 -0.575581D-01 -0.640420D-01 zz 0.946266D+02 0.140222D+02 0.156018D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C10H10O3\AVANAARTSEN\05-Apr -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C10H10O3\\0,1\C,-0.0069105633,0.0108351632,0.0234669541\C,-0. 0124362723,0.0115320932,1.5366392184\C,1.2041260169,0.0115320761,2.096 5717965\C,2.3499432504,0.0108351302,1.1082278776\C,2.1949749688,-1.234 8150586,0.1828403956\C,0.7968063117,-1.234815039,-0.460677974\C,0.1690 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MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 28 minutes 46.4 seconds. Elapsed time: 0 days 0 hours 28 minutes 45.1 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 17:55:59 2019.