Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556532/Gau-11902.inp" -scrdir="/scratch/webmo-13362/556532/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11903. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivit y ---------------------------------------------------------------------- 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=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; ----------------------------------------- C16H14O2 trans aldol condensation product ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 C 11 B11 6 A10 7 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 18 B20 19 A19 14 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 17 A21 18 D20 0 H 15 B23 16 A22 17 D21 0 O 13 B24 14 A23 15 D22 0 H 12 B25 13 A24 14 D23 0 H 11 B26 12 A25 13 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.41556 B2 1.37471 B3 1.34642 B4 1.34242 B5 1.34804 B6 1.34643 B7 1.34607 B8 1.10428 B9 1.10146 B10 1.35139 B11 1.3459 B12 1.3648 B13 1.36757 B14 1.3493 B15 1.34235 B16 1.34006 B17 1.34023 B18 1.34727 B19 1.09984 B20 1.10475 B21 1.10343 B22 1.10418 B23 1.10354 B24 1.21425 B25 1.10163 B26 1.09845 B27 1.10493 B28 1.10159 B29 1.11506 B30 1.11635 B31 1.11667 A1 118.53422 A2 125.39168 A3 122.11101 A4 122.11044 A5 116.02087 A6 115.46379 A7 118.47535 A8 122.37465 A9 124.96278 A10 127.03373 A11 128.47541 A12 125.76064 A13 117.63337 A14 121.35535 A15 120.14834 A16 119.24898 A17 117.68664 A18 123.43685 A19 120.17922 A20 120.31059 A21 119.76088 A22 116.47892 A23 119.07609 A24 113.54902 A25 117.69076 A26 120.92612 A27 116.99907 A28 107.68787 A29 110.39698 A30 110.25856 D1 -0.31449 D2 -179.90803 D3 -0.21333 D4 0.50168 D5 -0.23366 D6 -179.32963 D7 178.8321 D8 -179.32202 D9 -4.15903 D10 179.27138 D11 171.51823 D12 164.15513 D13 179.24076 D14 -0.9273 D15 -0.93556 D16 2.90709 D17 172.34595 D18 179.18798 D19 -179.2118 D20 178.73893 D21 -179.76749 D22 -18.05312 D23 -2.13169 D24 -4.03365 D25 -179.35025 D26 -179.95082 D27 -179.31002 D28 -61.34107 D29 62.63182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 estimate D2E/DX2 ! ! R2 R(1,30) 1.1151 estimate D2E/DX2 ! ! R3 R(1,31) 1.1164 estimate D2E/DX2 ! ! R4 R(1,32) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.3747 estimate D2E/DX2 ! ! R6 R(3,4) 1.3464 estimate D2E/DX2 ! ! R7 R(3,8) 1.3461 estimate D2E/DX2 ! ! R8 R(4,5) 1.3424 estimate D2E/DX2 ! ! R9 R(4,29) 1.1016 estimate D2E/DX2 ! ! R10 R(5,6) 1.348 estimate D2E/DX2 ! ! R11 R(5,28) 1.1049 estimate D2E/DX2 ! ! R12 R(6,7) 1.3464 estimate D2E/DX2 ! ! R13 R(6,11) 1.3514 estimate D2E/DX2 ! ! R14 R(7,8) 1.3421 estimate D2E/DX2 ! ! R15 R(7,10) 1.1015 estimate D2E/DX2 ! ! R16 R(8,9) 1.1043 estimate D2E/DX2 ! ! R17 R(11,12) 1.3459 estimate D2E/DX2 ! ! R18 R(11,27) 1.0985 estimate D2E/DX2 ! ! R19 R(12,13) 1.3648 estimate D2E/DX2 ! ! R20 R(12,26) 1.1016 estimate D2E/DX2 ! ! R21 R(13,14) 1.3676 estimate D2E/DX2 ! ! R22 R(13,25) 1.2142 estimate D2E/DX2 ! ! R23 R(14,15) 1.3493 estimate D2E/DX2 ! ! R24 R(14,19) 1.3473 estimate D2E/DX2 ! ! R25 R(15,16) 1.3424 estimate D2E/DX2 ! ! R26 R(15,24) 1.1035 estimate D2E/DX2 ! ! R27 R(16,17) 1.3401 estimate D2E/DX2 ! ! R28 R(16,23) 1.1042 estimate D2E/DX2 ! ! R29 R(17,18) 1.3402 estimate D2E/DX2 ! ! R30 R(17,22) 1.1034 estimate D2E/DX2 ! ! R31 R(18,19) 1.3436 estimate D2E/DX2 ! ! R32 R(18,21) 1.1048 estimate D2E/DX2 ! ! R33 R(19,20) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,30) 107.6879 estimate D2E/DX2 ! ! A2 A(2,1,31) 110.397 estimate D2E/DX2 ! ! A3 A(2,1,32) 110.2586 estimate D2E/DX2 ! ! A4 A(30,1,31) 108.2349 estimate D2E/DX2 ! ! A5 A(30,1,32) 108.3732 estimate D2E/DX2 ! ! A6 A(31,1,32) 111.7579 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.5342 estimate D2E/DX2 ! ! A8 A(2,3,4) 125.3917 estimate D2E/DX2 ! ! A9 A(2,3,8) 119.1437 estimate D2E/DX2 ! ! A10 A(4,3,8) 115.4638 estimate D2E/DX2 ! ! A11 A(3,4,5) 122.111 estimate D2E/DX2 ! ! A12 A(3,4,29) 120.8894 estimate D2E/DX2 ! ! A13 A(5,4,29) 116.9991 estimate D2E/DX2 ! ! A14 A(4,5,6) 122.1104 estimate D2E/DX2 ! ! A15 A(4,5,28) 116.9633 estimate D2E/DX2 ! ! A16 A(6,5,28) 120.9261 estimate D2E/DX2 ! ! A17 A(5,6,7) 116.0209 estimate D2E/DX2 ! ! A18 A(5,6,11) 119.0085 estimate D2E/DX2 ! ! A19 A(7,6,11) 124.9628 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.4982 estimate D2E/DX2 ! ! A21 A(6,7,10) 122.3747 estimate D2E/DX2 ! ! A22 A(8,7,10) 116.1225 estimate D2E/DX2 ! ! A23 A(3,8,7) 122.7932 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.4753 estimate D2E/DX2 ! ! A25 A(7,8,9) 118.7308 estimate D2E/DX2 ! ! A26 A(6,11,12) 127.0337 estimate D2E/DX2 ! ! A27 A(6,11,27) 115.201 estimate D2E/DX2 ! ! A28 A(12,11,27) 117.6908 estimate D2E/DX2 ! ! A29 A(11,12,13) 128.4754 estimate D2E/DX2 ! ! A30 A(11,12,26) 117.6903 estimate D2E/DX2 ! ! A31 A(13,12,26) 113.549 estimate D2E/DX2 ! ! A32 A(12,13,14) 125.7606 estimate D2E/DX2 ! ! A33 A(12,13,25) 115.1299 estimate D2E/DX2 ! ! A34 A(14,13,25) 119.0761 estimate D2E/DX2 ! ! A35 A(13,14,15) 117.6334 estimate D2E/DX2 ! ! A36 A(13,14,19) 124.5682 estimate D2E/DX2 ! ! A37 A(15,14,19) 117.6866 estimate D2E/DX2 ! ! A38 A(14,15,16) 121.3553 estimate D2E/DX2 ! ! A39 A(14,15,24) 122.1551 estimate D2E/DX2 ! ! A40 A(16,15,24) 116.4789 estimate D2E/DX2 ! ! A41 A(15,16,17) 120.1483 estimate D2E/DX2 ! ! A42 A(15,16,23) 120.09 estimate D2E/DX2 ! ! A43 A(17,16,23) 119.7609 estimate D2E/DX2 ! ! A44 A(16,17,18) 119.249 estimate D2E/DX2 ! ! A45 A(16,17,22) 120.3106 estimate D2E/DX2 ! ! A46 A(18,17,22) 120.4178 estimate D2E/DX2 ! ! A47 A(17,18,19) 120.3937 estimate D2E/DX2 ! ! A48 A(17,18,21) 119.3926 estimate D2E/DX2 ! ! A49 A(19,18,21) 120.1792 estimate D2E/DX2 ! ! A50 A(14,19,18) 121.0915 estimate D2E/DX2 ! ! A51 A(14,19,20) 123.4368 estimate D2E/DX2 ! ! A52 A(18,19,20) 115.3288 estimate D2E/DX2 ! ! D1 D(30,1,2,3) -179.31 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -61.3411 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 62.6318 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -0.3145 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.9779 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.908 estimate D2E/DX2 ! ! D7 D(2,3,4,29) -0.1806 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.2337 estimate D2E/DX2 ! ! D9 D(8,3,4,29) 179.4938 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.9218 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.3664 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.3822 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.3296 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.2133 estimate D2E/DX2 ! ! D15 D(3,4,5,28) 179.6442 estimate D2E/DX2 ! ! D16 D(29,4,5,6) -179.9508 estimate D2E/DX2 ! ! D17 D(29,4,5,28) -0.0933 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.5017 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 179.5344 estimate D2E/DX2 ! ! D20 D(28,5,6,7) -179.3503 estimate D2E/DX2 ! ! D21 D(28,5,6,11) -0.3175 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.3542 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 178.8321 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -179.322 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.1357 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 176.9016 estimate D2E/DX2 ! ! D27 D(5,6,11,27) 0.1359 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -4.159 estimate D2E/DX2 ! ! D29 D(7,6,11,27) 179.0752 estimate D2E/DX2 ! ! D30 D(6,7,8,3) -0.0888 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 179.6223 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -179.3234 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.3877 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 179.2714 estimate D2E/DX2 ! ! D35 D(6,11,12,26) -7.3038 estimate D2E/DX2 ! ! D36 D(27,11,12,13) -4.0337 estimate D2E/DX2 ! ! D37 D(27,11,12,26) 169.3912 estimate D2E/DX2 ! ! D38 D(11,12,13,14) 171.5182 estimate D2E/DX2 ! ! D39 D(11,12,13,25) -6.3501 estimate D2E/DX2 ! ! D40 D(26,12,13,14) -2.1317 estimate D2E/DX2 ! ! D41 D(26,12,13,25) -180.0 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 164.1551 estimate D2E/DX2 ! ! D43 D(12,13,14,19) -19.7879 estimate D2E/DX2 ! ! D44 D(25,13,14,15) -18.0531 estimate D2E/DX2 ! ! D45 D(25,13,14,19) 158.0039 estimate D2E/DX2 ! ! D46 D(13,14,15,16) 179.2408 estimate D2E/DX2 ! ! D47 D(13,14,15,24) -1.9855 estimate D2E/DX2 ! ! D48 D(19,14,15,16) 2.9071 estimate D2E/DX2 ! ! D49 D(19,14,15,24) -178.3192 estimate D2E/DX2 ! ! D50 D(13,14,19,18) -179.1593 estimate D2E/DX2 ! ! D51 D(13,14,19,20) -3.7091 estimate D2E/DX2 ! ! D52 D(15,14,19,18) -3.1042 estimate D2E/DX2 ! ! D53 D(15,14,19,20) 172.346 estimate D2E/DX2 ! ! D54 D(14,15,16,17) -0.9273 estimate D2E/DX2 ! ! D55 D(14,15,16,23) 179.3993 estimate D2E/DX2 ! ! D56 D(24,15,16,17) -179.7675 estimate D2E/DX2 ! ! D57 D(24,15,16,23) 0.5591 estimate D2E/DX2 ! ! D58 D(15,16,17,18) -0.9356 estimate D2E/DX2 ! ! D59 D(15,16,17,22) -179.2118 estimate D2E/DX2 ! ! D60 D(23,16,17,18) 178.7389 estimate D2E/DX2 ! ! D61 D(23,16,17,22) 0.4627 estimate D2E/DX2 ! ! D62 D(16,17,18,19) 0.7347 estimate D2E/DX2 ! ! D63 D(16,17,18,21) -177.1329 estimate D2E/DX2 ! ! D64 D(22,17,18,19) 179.009 estimate D2E/DX2 ! ! D65 D(22,17,18,21) 1.1414 estimate D2E/DX2 ! ! D66 D(17,18,19,14) 1.3372 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -174.4628 estimate D2E/DX2 ! ! D68 D(21,18,19,14) 179.188 estimate D2E/DX2 ! ! D69 D(21,18,19,20) 3.3879 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= 164 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.415559 3 6 0 1.207729 0.000000 2.072237 4 6 0 2.417113 -0.006025 1.480454 5 6 0 3.557837 -0.007428 2.188153 6 6 0 3.564812 0.001357 3.536147 7 6 0 2.357945 0.001054 4.133090 8 6 0 1.222049 -0.000454 3.418228 9 1 0 0.257038 -0.007022 3.955021 10 1 0 2.241695 -0.011193 5.228330 11 6 0 4.749939 -0.010267 4.185457 12 6 0 4.946248 0.053937 5.515413 13 6 0 6.125687 0.030924 6.201760 14 6 0 6.275514 0.262242 7.541270 15 6 0 7.437168 -0.114178 8.115269 16 6 0 7.669556 0.090865 9.421355 17 6 0 6.747579 0.696798 10.181996 18 6 0 5.603547 1.110375 9.619528 19 6 0 5.376917 0.906670 8.310932 20 1 0 4.456756 1.361888 7.916315 21 1 0 4.862338 1.652438 10.233738 22 1 0 6.941103 0.878343 11.253044 23 1 0 8.623803 -0.234544 9.871617 24 1 0 8.235577 -0.621769 7.547200 25 8 0 7.111813 -0.180222 5.525474 26 1 0 4.069350 0.247341 6.153568 27 1 0 5.637577 -0.024081 3.538534 28 1 0 4.502702 -0.018624 1.615457 29 1 0 2.509572 -0.014540 0.382788 30 1 0 -1.062269 0.012793 -0.338790 31 1 0 0.501827 0.918167 -0.389073 32 1 0 0.481584 -0.930333 -0.386654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415559 0.000000 3 C 2.398494 1.374713 0.000000 4 C 2.834469 2.417992 1.346422 0.000000 5 C 4.176874 3.640764 2.352977 1.342420 0.000000 6 C 5.021177 4.147864 2.774685 2.354387 1.348040 7 C 4.758396 3.597899 2.360109 2.653305 2.285300 8 C 3.630108 2.346078 1.346067 2.276659 2.639894 9 H 3.963371 2.552447 2.109204 3.284724 3.743942 10 H 5.688651 4.422956 3.321165 3.751982 3.312841 11 C 6.330883 5.498578 4.124689 3.571993 2.326013 12 C 7.408647 6.424724 5.082804 4.762458 3.605843 13 C 8.717042 7.773848 6.421855 6.003800 4.764910 14 C 9.814357 8.773550 7.460666 7.189764 6.009521 15 C 11.008274 10.010526 8.679700 8.320662 7.084583 16 C 12.148756 11.087069 9.786368 9.521315 8.320763 17 C 12.234721 11.084483 9.845997 9.744933 8.635503 18 C 11.187850 9.996888 8.804416 8.811596 7.788436 19 C 9.940064 8.790873 7.558141 7.499925 6.452367 20 H 9.186155 7.998577 6.823794 6.888514 5.957761 21 H 11.449990 10.204565 9.093779 9.238485 8.317951 22 H 13.250713 12.071724 10.859571 10.805189 9.716138 23 H 13.110065 12.080145 10.764920 10.439676 9.206042 24 H 11.188009 10.286318 8.930424 8.428468 7.139891 25 O 9.007843 8.215946 6.842188 6.199415 4.878352 26 H 7.381543 6.250561 4.990723 4.963071 4.006378 27 H 6.656131 6.024108 4.666279 3.821964 2.479743 28 H 4.783761 4.507175 3.326536 2.089991 1.104932 29 H 2.538639 2.713812 2.132895 1.101586 2.087643 30 H 1.115059 2.050932 3.311511 3.926335 5.266045 31 H 1.116350 2.086039 2.720179 2.831534 4.103416 32 H 1.116667 2.084566 2.727444 2.843715 4.116397 6 7 8 9 10 6 C 0.000000 7 C 1.346429 0.000000 8 C 2.345730 1.342121 0.000000 9 H 3.334201 2.108455 1.104281 0.000000 10 H 2.148087 1.101460 2.077562 2.358007 0.000000 11 C 1.351394 2.392594 3.610367 4.498807 2.716407 12 C 2.414254 2.934779 4.274436 4.942391 2.720526 13 C 3.696545 4.298391 5.638679 6.284132 4.004339 14 C 4.843240 5.199159 6.527327 7.011115 4.657913 15 C 5.998071 6.455195 7.791203 8.299001 5.944574 16 C 7.175835 7.495801 8.810007 9.210636 6.859559 17 C 7.401416 7.506145 8.761633 9.022067 6.733725 18 C 6.511059 6.470357 7.673825 7.868949 5.642923 19 C 5.186703 5.233421 6.482620 6.783948 4.491606 20 H 4.672524 4.535380 5.705444 5.933245 3.743943 21 H 7.019072 6.798306 7.901578 7.961462 5.889783 22 H 8.468704 8.512857 9.739826 9.935881 7.692392 23 H 8.110932 8.499834 9.822780 10.249909 7.895651 24 H 6.188124 6.825732 8.162354 8.771473 6.455740 25 O 4.070824 4.956901 6.257966 7.034505 4.882102 26 H 2.676931 2.659304 3.956085 4.408178 2.064758 27 H 2.072923 3.333185 4.417231 5.396662 3.793098 28 H 2.137542 3.307393 3.743394 4.847613 4.262048 29 H 3.325275 3.753398 3.297243 4.223129 4.852942 30 H 6.035325 5.629894 4.396983 4.491968 6.473761 31 H 5.062586 4.973553 3.982226 4.448264 5.953660 32 H 5.075698 4.981596 3.986237 4.444442 5.955741 11 12 13 14 15 11 C 0.000000 12 C 1.345898 0.000000 13 C 2.441282 1.364800 0.000000 14 C 3.696365 2.431961 1.367568 0.000000 15 C 4.761871 3.604470 2.324340 1.349299 0.000000 16 C 5.995750 4.761738 3.571122 2.346794 1.342351 17 C 6.359951 5.043318 4.083187 2.717557 2.324774 18 C 5.613698 4.288573 3.622013 2.343080 2.669174 19 C 4.272401 2.954243 2.403371 1.347273 2.307607 20 H 3.985983 2.777529 2.737972 2.158185 3.331848 21 H 6.273669 4.982453 4.525727 3.343516 3.773406 22 H 7.452625 6.130213 5.186376 3.820976 3.328185 23 H 6.884006 5.708253 4.447348 3.345411 2.123051 24 H 4.881078 3.924847 2.586089 2.150199 1.103543 25 O 2.720842 2.178212 1.214246 2.226792 2.610988 26 H 2.098338 1.101633 2.068255 2.606357 3.914226 27 H 1.098455 2.095728 2.708145 4.063353 4.918653 28 H 2.581879 3.925768 4.865256 6.191688 7.132165 29 H 4.413565 5.682070 6.851189 8.093379 9.169646 30 H 7.365535 8.389020 9.718324 10.770359 11.988648 31 H 6.311480 7.440614 8.709425 9.831381 11.022184 32 H 6.322150 7.465682 8.728523 9.891604 11.014943 16 17 18 19 20 16 C 0.000000 17 C 1.340064 0.000000 18 C 2.312373 1.340234 0.000000 19 C 2.674840 2.328871 1.343607 0.000000 20 H 3.768651 3.289913 2.068652 1.099838 0.000000 21 H 3.313450 2.114252 1.104752 2.125593 2.370520 22 H 2.122700 1.103429 2.123975 3.332192 4.188026 23 H 1.104180 2.117534 3.315766 3.778938 4.871969 24 H 2.083430 3.300742 3.771265 3.330367 4.283763 25 O 3.944927 4.752371 4.549921 3.456874 3.891472 26 H 4.864607 4.858308 3.887347 2.607425 2.121220 27 H 6.224928 6.774021 6.186003 4.869294 4.741330 28 H 8.424547 8.884643 8.157919 6.815409 6.450483 29 H 10.408277 10.700055 9.805890 8.480906 7.901905 30 H 13.096232 13.120538 12.033531 10.820343 10.021300 31 H 12.178065 12.280307 11.235506 9.972799 9.209659 32 H 12.202738 12.393813 11.424652 10.148244 9.486599 21 22 23 24 25 21 H 0.000000 22 H 2.441203 0.000000 23 H 4.223796 2.445064 0.000000 24 H 4.875269 4.202294 2.388216 0.000000 25 O 5.530510 5.827072 4.601958 2.354822 0.000000 26 H 4.387587 5.886407 5.899080 4.478282 3.135904 27 H 6.945320 7.875736 7.004982 4.814171 2.479049 28 H 8.786157 9.981655 9.230074 7.034466 4.703383 29 H 10.264285 11.772773 11.290266 9.191554 6.903282 30 H 12.229789 14.112894 14.075993 12.208253 10.061932 31 H 11.506404 13.304314 13.136857 11.187794 8.937575 32 H 11.775162 13.434257 13.115334 11.098003 8.914924 26 27 28 29 30 26 H 0.000000 27 H 3.061276 0.000000 28 H 4.566506 2.232979 0.000000 29 H 5.983593 4.443337 2.343514 0.000000 30 H 8.278842 7.740991 5.898217 3.644100 0.000000 31 H 7.482204 6.533748 4.571950 2.344515 1.807934 32 H 7.552051 6.543139 4.583563 2.354454 1.809768 31 32 31 H 0.000000 32 H 1.848612 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.551951 -0.199412 0.093861 2 8 0 -5.436616 -1.036357 -0.149772 3 6 0 -4.177479 -0.488812 -0.081927 4 6 0 -3.901272 0.799512 0.195173 5 6 0 -2.643148 1.265286 0.242835 6 6 0 -1.576371 0.471728 0.020429 7 6 0 -1.847250 -0.816282 -0.263343 8 6 0 -3.108183 -1.273428 -0.311884 9 1 0 -3.278198 -2.337071 -0.555184 10 1 0 -1.056242 -1.551175 -0.481178 11 6 0 -0.337441 1.008716 0.074839 12 6 0 0.833888 0.360130 -0.062150 13 6 0 2.097997 0.873360 -0.026055 14 6 0 3.255796 0.145727 -0.008944 15 6 0 4.404623 0.790659 -0.300262 16 6 0 5.585615 0.152637 -0.290616 17 6 0 5.645851 -1.147026 0.030351 18 6 0 4.518597 -1.793433 0.358500 19 6 0 3.339224 -1.149765 0.351451 20 1 0 2.483580 -1.731263 0.724781 21 1 0 4.571616 -2.852165 0.669554 22 1 0 6.616732 -1.670941 0.051750 23 1 0 6.511854 0.698608 -0.542033 24 1 0 4.424634 1.858718 -0.577128 25 8 0 2.161315 2.084542 0.032443 26 1 0 0.806814 -0.739902 -0.115002 27 1 0 -0.302631 2.082080 0.305663 28 1 0 -2.514590 2.338520 0.472002 29 1 0 -4.709733 1.522050 0.389649 30 1 0 -7.470713 -0.825060 0.005544 31 1 0 -6.509159 0.214073 1.129929 32 1 0 -6.602527 0.610463 -0.673269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6774709 0.1398037 0.1299353 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1148.2475165939 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 2.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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. Inv3: Mode=1 IEnd= 18391728. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2183 761. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1688 671. Error on total polarization charges = 0.01019 SCF Done: E(RB3LYP) = -768.489222272 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18696 -19.10643 -10.25006 -10.24428 -10.24019 Alpha occ. eigenvalues -- -10.19928 -10.19082 -10.19008 -10.18890 -10.18634 Alpha occ. eigenvalues -- -10.18522 -10.18469 -10.18291 -10.18275 -10.18164 Alpha occ. eigenvalues -- -10.18133 -10.17894 -10.17357 -1.07019 -1.03431 Alpha occ. eigenvalues -- -0.89816 -0.88909 -0.82253 -0.79014 -0.76913 Alpha occ. eigenvalues -- -0.76281 -0.75205 -0.71105 -0.66901 -0.63275 Alpha occ. eigenvalues -- -0.62731 -0.60952 -0.58578 -0.55759 -0.53811 Alpha occ. eigenvalues -- -0.52686 -0.49434 -0.48801 -0.47505 -0.47220 Alpha occ. eigenvalues -- -0.45456 -0.44871 -0.43716 -0.43159 -0.42956 Alpha occ. eigenvalues -- -0.42417 -0.41761 -0.40942 -0.40605 -0.38961 Alpha occ. eigenvalues -- -0.37430 -0.37039 -0.35378 -0.35061 -0.34702 Alpha occ. eigenvalues -- -0.33758 -0.32682 -0.28533 -0.26786 -0.26591 Alpha occ. eigenvalues -- -0.26249 -0.23715 -0.21785 Alpha virt. eigenvalues -- -0.07998 -0.01414 0.00108 0.00539 0.05546 Alpha virt. eigenvalues -- 0.08324 0.08904 0.10275 0.11072 0.11943 Alpha virt. eigenvalues -- 0.13553 0.14003 0.15033 0.15313 0.16732 Alpha virt. eigenvalues -- 0.16826 0.17223 0.19530 0.19723 0.20293 Alpha virt. eigenvalues -- 0.21012 0.21443 0.24247 0.25750 0.28340 Alpha virt. eigenvalues -- 0.28829 0.30961 0.32920 0.33574 0.34205 Alpha virt. eigenvalues -- 0.35008 0.36761 0.37727 0.39805 0.44592 Alpha virt. eigenvalues -- 0.44819 0.47678 0.48370 0.49683 0.50763 Alpha virt. eigenvalues -- 0.51304 0.52754 0.53810 0.54608 0.54919 Alpha virt. eigenvalues -- 0.55521 0.56119 0.57049 0.57309 0.57563 Alpha virt. eigenvalues -- 0.58253 0.58835 0.59330 0.60168 0.61544 Alpha virt. eigenvalues -- 0.61981 0.62170 0.62453 0.62803 0.63145 Alpha virt. eigenvalues -- 0.63600 0.64217 0.65055 0.66107 0.66410 Alpha virt. eigenvalues -- 0.67184 0.69975 0.70263 0.72848 0.73871 Alpha virt. eigenvalues -- 0.75076 0.75630 0.77929 0.78570 0.80170 Alpha virt. eigenvalues -- 0.80471 0.81846 0.82441 0.82725 0.82898 Alpha virt. eigenvalues -- 0.83461 0.84068 0.85028 0.85657 0.86638 Alpha virt. eigenvalues -- 0.88593 0.88982 0.92109 0.93214 0.93660 Alpha virt. eigenvalues -- 0.95078 0.96438 0.97195 0.98246 0.99601 Alpha virt. eigenvalues -- 1.00688 1.01240 1.02714 1.03899 1.04522 Alpha virt. eigenvalues -- 1.05627 1.07730 1.09396 1.11341 1.12848 Alpha virt. eigenvalues -- 1.14775 1.16613 1.19637 1.20829 1.22154 Alpha virt. eigenvalues -- 1.23038 1.23882 1.24384 1.25203 1.26795 Alpha virt. eigenvalues -- 1.28913 1.29356 1.33167 1.34157 1.35858 Alpha virt. eigenvalues -- 1.36997 1.41777 1.42144 1.43593 1.44270 Alpha virt. eigenvalues -- 1.45173 1.45640 1.46054 1.47942 1.49053 Alpha virt. eigenvalues -- 1.50944 1.51854 1.52154 1.53327 1.54566 Alpha virt. eigenvalues -- 1.55829 1.62032 1.64817 1.68897 1.71762 Alpha virt. eigenvalues -- 1.79277 1.80560 1.82175 1.83699 1.84692 Alpha virt. eigenvalues -- 1.85133 1.86245 1.88139 1.88978 1.89734 Alpha virt. eigenvalues -- 1.91256 1.92149 1.93090 1.95241 1.98320 Alpha virt. eigenvalues -- 1.99333 2.00161 2.00648 2.01411 2.05857 Alpha virt. eigenvalues -- 2.07291 2.09491 2.10097 2.11654 2.12336 Alpha virt. eigenvalues -- 2.13928 2.14253 2.16052 2.16311 2.18039 Alpha virt. eigenvalues -- 2.20967 2.21332 2.23764 2.24458 2.25054 Alpha virt. eigenvalues -- 2.26198 2.26826 2.29780 2.33599 2.34508 Alpha virt. eigenvalues -- 2.35990 2.36086 2.36302 2.40483 2.41607 Alpha virt. eigenvalues -- 2.44193 2.52339 2.52888 2.55001 2.57703 Alpha virt. eigenvalues -- 2.60143 2.61420 2.64096 2.66575 2.68039 Alpha virt. eigenvalues -- 2.69738 2.71543 2.76447 2.77473 2.78150 Alpha virt. eigenvalues -- 2.78875 2.82116 2.82813 2.84271 2.85433 Alpha virt. eigenvalues -- 2.93179 2.95266 2.99281 3.01137 3.03280 Alpha virt. eigenvalues -- 3.03387 3.16857 3.26642 3.31792 3.42730 Alpha virt. eigenvalues -- 3.58664 3.61578 4.00169 4.06943 4.11975 Alpha virt. eigenvalues -- 4.12491 4.12704 4.14416 4.15485 4.17731 Alpha virt. eigenvalues -- 4.23101 4.31091 4.33946 4.33979 4.37915 Alpha virt. eigenvalues -- 4.44641 4.57146 4.60330 4.81195 4.86556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914622 0.237099 -0.043197 -0.003899 0.000422 -0.000012 2 O 0.237099 8.224396 0.292495 -0.069798 0.005151 0.000102 3 C -0.043197 0.292495 4.480510 0.450700 0.001219 -0.038259 4 C -0.003899 -0.069798 0.450700 5.182293 0.438952 0.000888 5 C 0.000422 0.005151 0.001219 0.438952 5.118803 0.493198 6 C -0.000012 0.000102 -0.038259 0.000888 0.493198 4.604574 7 C -0.000120 0.003755 -0.017698 -0.065290 -0.071109 0.522791 8 C 0.003793 -0.055372 0.543274 -0.060934 -0.062299 -0.005797 9 H -0.000193 -0.000537 -0.043175 0.010152 0.000501 0.004223 10 H 0.000003 -0.000064 0.005290 -0.000057 0.008016 -0.037479 11 C 0.000000 0.000001 0.000964 0.013489 -0.041081 0.315468 12 C 0.000000 -0.000000 0.000038 -0.000638 0.012639 -0.021323 13 C -0.000000 -0.000000 0.000000 0.000002 -0.000687 0.007789 14 C 0.000000 -0.000000 0.000000 -0.000000 -0.000006 0.000026 15 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000007 16 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 18 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000021 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000013 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 25 O 0.000000 0.000000 0.000000 -0.000000 -0.000073 0.003024 26 H 0.000000 -0.000000 -0.000019 0.000019 0.000301 -0.012431 27 H 0.000000 -0.000000 -0.000041 0.000881 -0.014387 -0.041317 28 H -0.000010 -0.000056 0.003762 -0.040958 0.356816 -0.045531 29 H 0.006567 -0.008984 -0.046951 0.348061 -0.031319 0.003390 30 H 0.381257 -0.030526 0.002551 0.000094 0.000007 -0.000000 31 H 0.364977 -0.035805 -0.005259 0.004663 -0.000187 0.000004 32 H 0.365409 -0.036145 -0.005048 0.004496 -0.000217 0.000005 7 8 9 10 11 12 1 C -0.000120 0.003793 -0.000193 0.000003 0.000000 0.000000 2 O 0.003755 -0.055372 -0.000537 -0.000064 0.000001 -0.000000 3 C -0.017698 0.543274 -0.043175 0.005290 0.000964 0.000038 4 C -0.065290 -0.060934 0.010152 -0.000057 0.013489 -0.000638 5 C -0.071109 -0.062299 0.000501 0.008016 -0.041081 0.012639 6 C 0.522791 -0.005797 0.004223 -0.037479 0.315468 -0.021323 7 C 5.073204 0.518140 -0.037575 0.356037 -0.095632 -0.021713 8 C 0.518140 5.003448 0.341433 -0.046502 0.012042 0.000241 9 H -0.037575 0.341433 0.589411 -0.008683 -0.000278 0.000006 10 H 0.356037 -0.046502 -0.008683 0.575119 -0.018776 0.006465 11 C -0.095632 0.012042 -0.000278 -0.018776 5.268689 0.395682 12 C -0.021713 0.000241 0.000006 0.006465 0.395682 5.698585 13 C 0.001543 -0.000014 0.000000 0.000408 0.018359 0.249707 14 C 0.000039 0.000000 -0.000000 0.000030 0.018457 -0.150942 15 C -0.000000 -0.000000 -0.000000 -0.000001 -0.000796 0.026079 16 C 0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000406 17 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000035 18 C -0.000000 0.000000 0.000000 0.000000 0.000004 0.000169 19 C -0.000006 -0.000000 0.000000 -0.000035 0.000550 -0.024235 20 H -0.000008 -0.000001 -0.000000 -0.000003 0.000057 0.005233 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000017 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000004 24 H 0.000000 0.000000 -0.000000 -0.000000 -0.000037 0.001620 25 O 0.000021 0.000000 -0.000000 0.000004 0.005257 -0.186238 26 H 0.004610 0.000389 0.000009 0.005512 -0.050818 0.322957 27 H 0.009744 -0.000185 0.000004 -0.000044 0.354969 -0.079946 28 H 0.007060 0.000622 0.000023 -0.000202 -0.010976 0.000465 29 H 0.001458 0.005661 -0.000223 0.000022 -0.000363 0.000005 30 H 0.000005 -0.000092 -0.000033 -0.000000 -0.000000 0.000000 31 H -0.000009 0.000088 0.000034 -0.000000 0.000000 0.000000 32 H -0.000009 0.000056 0.000033 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 2 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 C 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 5 C -0.000687 -0.000006 0.000000 0.000000 -0.000000 -0.000000 6 C 0.007789 0.000026 -0.000007 -0.000000 0.000000 0.000000 7 C 0.001543 0.000039 -0.000000 0.000000 -0.000000 -0.000000 8 C -0.000014 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H 0.000408 0.000030 -0.000001 0.000000 0.000000 0.000000 11 C 0.018359 0.018457 -0.000796 0.000001 0.000001 0.000004 12 C 0.249707 -0.150942 0.026079 -0.000406 -0.000035 0.000169 13 C 4.599380 0.226544 -0.013673 0.009120 0.001183 0.008415 14 C 0.226544 5.130882 0.422593 -0.011055 -0.041235 -0.006018 15 C -0.013673 0.422593 5.098073 0.483509 -0.035418 -0.054544 16 C 0.009120 -0.011055 0.483509 4.912729 0.554885 -0.027696 17 C 0.001183 -0.041235 -0.035418 0.554885 4.826291 0.575179 18 C 0.008415 -0.006018 -0.054544 -0.027696 0.575179 4.857484 19 C -0.058152 0.526933 -0.101288 -0.054341 -0.043519 0.519759 20 H -0.011307 -0.041407 0.006529 0.000553 0.005617 -0.044150 21 H -0.000260 0.003433 0.001447 0.005335 -0.044168 0.356778 22 H 0.000009 0.000851 0.005263 -0.044194 0.359042 -0.044052 23 H -0.000251 0.003828 -0.038495 0.359366 -0.045931 0.005507 24 H -0.011410 -0.055048 0.362208 -0.050189 0.006201 0.000350 25 O 0.646856 -0.136817 0.002445 0.002209 -0.000030 -0.000131 26 H -0.030787 -0.010312 -0.000864 -0.000008 -0.000005 0.000417 27 H -0.004170 0.001239 -0.000043 -0.000000 0.000000 0.000001 28 H -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 O 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 6 C -0.000021 -0.000013 -0.000000 -0.000000 -0.000000 -0.000001 7 C -0.000006 -0.000008 0.000000 0.000000 0.000000 0.000000 8 C -0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 H -0.000035 -0.000003 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000550 0.000057 -0.000000 -0.000000 -0.000000 -0.000037 12 C -0.024235 0.005233 0.000017 -0.000000 0.000004 0.001620 13 C -0.058152 -0.011307 -0.000260 0.000009 -0.000251 -0.011410 14 C 0.526933 -0.041407 0.003433 0.000851 0.003828 -0.055048 15 C -0.101288 0.006529 0.001447 0.005263 -0.038495 0.362208 16 C -0.054341 0.000553 0.005335 -0.044194 0.359366 -0.050189 17 C -0.043519 0.005617 -0.044168 0.359042 -0.045931 0.006201 18 C 0.519759 -0.044150 0.356778 -0.044052 0.005507 0.000350 19 C 5.073956 0.352383 -0.037059 0.005996 0.001241 0.006953 20 H 0.352383 0.574621 -0.007018 -0.000235 0.000025 -0.000151 21 H -0.037059 -0.007018 0.583738 -0.006830 -0.000229 0.000025 22 H 0.005996 -0.000235 -0.006830 0.584831 -0.006792 -0.000218 23 H 0.001241 0.000025 -0.000229 -0.006792 0.585490 -0.007281 24 H 0.006953 -0.000151 0.000025 -0.000218 -0.007281 0.581287 25 O 0.004981 -0.000035 0.000001 0.000000 -0.000001 0.018589 26 H 0.008731 0.003969 -0.000002 -0.000000 0.000000 -0.000053 27 H -0.000012 -0.000005 -0.000000 0.000000 -0.000000 -0.000010 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000010 0.006567 0.381257 2 O 0.000000 -0.000000 -0.000000 -0.000056 -0.008984 -0.030526 3 C 0.000000 -0.000019 -0.000041 0.003762 -0.046951 0.002551 4 C -0.000000 0.000019 0.000881 -0.040958 0.348061 0.000094 5 C -0.000073 0.000301 -0.014387 0.356816 -0.031319 0.000007 6 C 0.003024 -0.012431 -0.041317 -0.045531 0.003390 -0.000000 7 C 0.000021 0.004610 0.009744 0.007060 0.001458 0.000005 8 C 0.000000 0.000389 -0.000185 0.000622 0.005661 -0.000092 9 H -0.000000 0.000009 0.000004 0.000023 -0.000223 -0.000033 10 H 0.000004 0.005512 -0.000044 -0.000202 0.000022 -0.000000 11 C 0.005257 -0.050818 0.354969 -0.010976 -0.000363 -0.000000 12 C -0.186238 0.322957 -0.079946 0.000465 0.000005 0.000000 13 C 0.646856 -0.030787 -0.004170 -0.000001 -0.000000 -0.000000 14 C -0.136817 -0.010312 0.001239 0.000000 0.000000 -0.000000 15 C 0.002445 -0.000864 -0.000043 -0.000000 -0.000000 -0.000000 16 C 0.002209 -0.000008 -0.000000 0.000000 0.000000 0.000000 17 C -0.000030 -0.000005 0.000000 -0.000000 0.000000 0.000000 18 C -0.000131 0.000417 0.000001 0.000000 0.000000 0.000000 19 C 0.004981 0.008731 -0.000012 0.000000 0.000000 0.000000 20 H -0.000035 0.003969 -0.000005 -0.000000 -0.000000 -0.000000 21 H 0.000001 -0.000002 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.018589 -0.000053 -0.000010 -0.000000 -0.000000 -0.000000 25 O 8.163508 0.006014 0.018555 -0.000005 0.000000 0.000000 26 H 0.006014 0.611791 0.006146 0.000011 0.000000 0.000000 27 H 0.018555 0.006146 0.589537 0.008388 -0.000025 -0.000000 28 H -0.000005 0.000011 0.008388 0.574009 -0.007680 -0.000000 29 H 0.000000 0.000000 -0.000025 -0.007680 0.571740 -0.000141 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000141 0.528664 31 H -0.000000 -0.000000 -0.000000 0.000002 0.001952 -0.030772 32 H -0.000000 0.000000 0.000000 0.000002 0.001989 -0.030759 31 32 1 C 0.364977 0.365409 2 O -0.035805 -0.036145 3 C -0.005259 -0.005048 4 C 0.004663 0.004496 5 C -0.000187 -0.000217 6 C 0.000004 0.000005 7 C -0.000009 -0.000009 8 C 0.000088 0.000056 9 H 0.000034 0.000033 10 H -0.000000 -0.000000 11 C 0.000000 -0.000000 12 C 0.000000 -0.000000 13 C 0.000000 0.000000 14 C -0.000000 0.000000 15 C 0.000000 -0.000000 16 C 0.000000 -0.000000 17 C -0.000000 0.000000 18 C 0.000000 -0.000000 19 C 0.000000 -0.000000 20 H 0.000000 -0.000000 21 H -0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 -0.000000 25 O -0.000000 -0.000000 26 H -0.000000 0.000000 27 H -0.000000 0.000000 28 H 0.000002 0.000002 29 H 0.001952 0.001989 30 H -0.030772 -0.030759 31 H 0.574714 -0.039691 32 H -0.039691 0.574639 Mulliken charges: 1 1 C -0.226719 2 O -0.525712 3 C 0.418843 4 C -0.213116 5 C -0.214660 6 C 0.246708 7 C -0.189236 8 C -0.197991 9 H 0.144868 10 H 0.154939 11 C -0.185231 12 C -0.234437 13 C 0.361398 14 C 0.117988 15 C -0.163019 16 C -0.139817 17 C -0.118058 18 C -0.147473 19 C -0.182814 20 H 0.155344 21 H 0.144793 22 H 0.146328 23 H 0.143520 24 H 0.147165 25 O -0.548134 26 H 0.134424 27 H 0.150721 28 H 0.154258 29 H 0.154843 30 H 0.179747 31 H 0.165290 32 H 0.165239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283557 2 O -0.525712 3 C 0.418843 4 C -0.058272 5 C -0.060402 6 C 0.246708 7 C -0.034297 8 C -0.053123 11 C -0.034509 12 C -0.100013 13 C 0.361398 14 C 0.117988 15 C -0.015854 16 C 0.003703 17 C 0.028270 18 C -0.002680 19 C -0.027470 25 O -0.548134 Electronic spatial extent (au): = 7812.1475 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6396 Y= -2.7358 Z= 0.4210 Tot= 4.5726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4527 YY= -103.6775 ZZ= -105.6036 XY= -17.0751 XZ= -2.9976 YZ= -0.6821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.7919 YY= -11.4329 ZZ= -13.3590 XY= -17.0751 XZ= -2.9976 YZ= -0.6821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -111.8754 YYY= -20.5226 ZZZ= 0.4175 XYY= -11.4936 XXY= 8.4714 XXZ= 6.3960 XZZ= -10.8299 YZZ= 2.3793 YYZ= 2.5972 XYZ= -10.5384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7281.9516 YYYY= -852.5885 ZZZZ= -147.7529 XXXY= -231.7064 XXXZ= -120.8890 YYYX= -57.5833 YYYZ= -2.0964 ZZZX= -0.0506 ZZZY= 0.2403 XXYY= -1681.3770 XXZZ= -1652.1227 YYZZ= -168.7446 XXYZ= -36.3189 YYXZ= 6.3123 ZZXY= 16.1411 N-N= 1.148247516594D+03 E-N=-4.084435638474D+03 KE= 7.637249141652D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001233745 -0.000172025 -0.015596332 2 8 0.003335742 0.000228742 0.015582134 3 6 -0.040765431 0.000132501 -0.035281785 4 6 0.008424751 -0.000271759 -0.081444660 5 6 0.046929219 -0.000293809 -0.046713914 6 6 -0.014192265 0.000572643 -0.011315711 7 6 -0.030619275 -0.000683682 0.063589147 8 6 -0.067448296 0.000235961 0.046761169 9 1 0.008057984 0.000221109 -0.005623507 10 1 0.004923987 0.000114682 -0.009737421 11 6 0.085963253 0.002061023 0.030683994 12 6 -0.099716637 0.015751274 0.004097745 13 6 0.025431807 -0.006155657 -0.061927095 14 6 -0.001522815 0.005687451 0.037057009 15 6 0.059281562 -0.035926913 -0.019123740 16 6 0.060464550 -0.021673136 0.024569438 17 6 0.010904007 0.011751236 0.070636858 18 6 -0.047161940 0.035122056 0.038823388 19 6 -0.063070506 0.029138100 -0.013821903 20 1 0.006366081 -0.009045476 -0.003515674 21 1 0.006036528 -0.005462010 -0.007262351 22 1 -0.002327901 -0.002166317 -0.009188148 23 1 -0.008648269 0.002484907 -0.005157917 24 1 -0.013826516 0.006045094 -0.000716438 25 8 0.069561628 -0.016020379 -0.032516563 26 1 0.000277169 -0.007426454 -0.008146916 27 1 -0.001446867 -0.004591372 0.006928084 28 1 -0.007258810 0.000220912 0.008794504 29 1 -0.002758720 0.000177639 0.009461873 30 1 0.012945312 -0.000307004 0.008011166 31 1 -0.003514383 -0.012569023 0.001157098 32 1 -0.003391203 0.012819683 0.000936468 ------------------------------------------------------------------- Cartesian Forces: Max 0.099716637 RMS 0.029614784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113404494 RMS 0.024398580 Search for a local minimum. Step number 1 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01486 0.02026 0.02518 0.02539 0.02554 Eigenvalues --- 0.02647 0.02704 0.02704 0.02732 0.02772 Eigenvalues --- 0.02774 0.02785 0.02791 0.02804 0.02804 Eigenvalues --- 0.02809 0.02811 0.02819 0.02822 0.02824 Eigenvalues --- 0.02831 0.02835 0.02840 0.02858 0.02866 Eigenvalues --- 0.02872 0.02882 0.10181 0.10632 0.15958 Eigenvalues --- 0.15961 0.15989 0.15990 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21995 0.22000 Eigenvalues --- 0.22000 0.22004 0.22017 0.22943 0.23453 Eigenvalues --- 0.23999 0.24941 0.24992 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.31904 0.31937 0.32070 Eigenvalues --- 0.33143 0.33162 0.33213 0.33224 0.33293 Eigenvalues --- 0.33306 0.33502 0.33507 0.33521 0.33700 Eigenvalues --- 0.33854 0.43136 0.49381 0.49719 0.50080 Eigenvalues --- 0.50082 0.50169 0.51447 0.51989 0.54726 Eigenvalues --- 0.55609 0.55630 0.55789 0.55903 0.56128 Eigenvalues --- 0.56395 0.56544 0.56700 0.57065 0.97979 RFO step: Lambda=-1.37243908D-01 EMin= 1.48596217D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.07792477 RMS(Int)= 0.00048012 Iteration 2 RMS(Cart)= 0.00139069 RMS(Int)= 0.00001917 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67502 0.00549 0.00000 0.00627 0.00627 2.68129 R2 2.10716 -0.01477 0.00000 -0.02094 -0.02094 2.08622 R3 2.10960 -0.01232 0.00000 -0.01752 -0.01752 2.09208 R4 2.11019 -0.01247 0.00000 -0.01774 -0.01774 2.09246 R5 2.59783 -0.01197 0.00000 -0.01218 -0.01218 2.58565 R6 2.54437 0.06051 0.00000 0.05620 0.05619 2.60056 R7 2.54370 0.06323 0.00000 0.05861 0.05861 2.60230 R8 2.53681 0.05434 0.00000 0.05017 0.05017 2.58698 R9 2.08170 -0.00966 0.00000 -0.01328 -0.01328 2.06842 R10 2.54743 0.07170 0.00000 0.06766 0.06767 2.61510 R11 2.08802 -0.01077 0.00000 -0.01491 -0.01491 2.07310 R12 2.54438 0.07590 0.00000 0.07118 0.07118 2.61557 R13 2.55376 0.10063 0.00000 0.09543 0.09543 2.64919 R14 2.53624 0.04855 0.00000 0.04467 0.04467 2.58091 R15 2.08146 -0.01020 0.00000 -0.01402 -0.01402 2.06744 R16 2.08679 -0.00978 0.00000 -0.01352 -0.01352 2.07327 R17 2.54338 0.01404 0.00000 0.01309 0.01309 2.55647 R18 2.07578 -0.00519 0.00000 -0.00708 -0.00708 2.06870 R19 2.57910 0.09679 0.00000 0.09561 0.09561 2.67471 R20 2.08179 -0.00624 0.00000 -0.00858 -0.00858 2.07320 R21 2.58433 0.11340 0.00000 0.11296 0.11296 2.69728 R22 2.29459 0.07739 0.00000 0.04497 0.04497 2.33956 R23 2.54981 0.06553 0.00000 0.06171 0.06171 2.61152 R24 2.54598 0.06572 0.00000 0.06149 0.06150 2.60747 R25 2.53668 0.05728 0.00000 0.05282 0.05282 2.58949 R26 2.08539 -0.01241 0.00000 -0.01714 -0.01714 2.06825 R27 2.53235 0.06543 0.00000 0.05994 0.05993 2.59229 R28 2.08660 -0.01031 0.00000 -0.01425 -0.01425 2.07234 R29 2.53267 0.06265 0.00000 0.05742 0.05741 2.59009 R30 2.08518 -0.00968 0.00000 -0.01337 -0.01337 2.07181 R31 2.53905 0.05849 0.00000 0.05414 0.05414 2.59318 R32 2.08768 -0.01077 0.00000 -0.01491 -0.01491 2.07277 R33 2.07839 -0.00781 0.00000 -0.01069 -0.01069 2.06770 A1 1.87951 -0.00659 0.00000 -0.01429 -0.01426 1.86525 A2 1.92679 0.00459 0.00000 0.00997 0.00997 1.93676 A3 1.92437 0.00500 0.00000 0.01087 0.01087 1.93525 A4 1.88906 0.00136 0.00000 0.00309 0.00312 1.89217 A5 1.89147 0.00110 0.00000 0.00249 0.00252 1.89399 A6 1.95054 -0.00568 0.00000 -0.01258 -0.01261 1.93793 A7 2.06881 -0.00194 0.00000 -0.00326 -0.00326 2.06556 A8 2.18850 -0.00298 0.00000 -0.00455 -0.00455 2.18395 A9 2.07945 -0.01397 0.00000 -0.02298 -0.02297 2.05648 A10 2.01522 0.01695 0.00000 0.02753 0.02752 2.04274 A11 2.13124 -0.01002 0.00000 -0.01829 -0.01829 2.11295 A12 2.10992 0.00297 0.00000 0.00470 0.00470 2.11462 A13 2.04202 0.00704 0.00000 0.01359 0.01359 2.05561 A14 2.13123 0.00143 0.00000 0.00382 0.00383 2.13506 A15 2.04139 0.00321 0.00000 0.00666 0.00666 2.04805 A16 2.11056 -0.00464 0.00000 -0.01048 -0.01048 2.10008 A17 2.02495 -0.00072 0.00000 0.00040 0.00041 2.02536 A18 2.07709 0.00075 0.00000 0.00046 0.00046 2.07755 A19 2.18101 -0.00003 0.00000 -0.00085 -0.00085 2.18016 A20 2.12054 0.00076 0.00000 0.00226 0.00226 2.12280 A21 2.13584 -0.00441 0.00000 -0.00992 -0.00992 2.12592 A22 2.02672 0.00365 0.00000 0.00767 0.00767 2.03439 A23 2.14315 -0.00841 0.00000 -0.01572 -0.01573 2.12742 A24 2.06778 0.00317 0.00000 0.00559 0.00559 2.07338 A25 2.07224 0.00525 0.00000 0.01013 0.01013 2.08238 A26 2.21716 0.00858 0.00000 0.01562 0.01561 2.23277 A27 2.01064 0.00053 0.00000 0.00278 0.00277 2.01341 A28 2.05409 -0.00900 0.00000 -0.01804 -0.01805 2.03604 A29 2.24232 -0.01665 0.00000 -0.03011 -0.03012 2.21220 A30 2.05408 0.00179 0.00000 0.00101 0.00100 2.05508 A31 1.98180 0.01507 0.00000 0.03005 0.03004 2.01184 A32 2.19494 -0.03103 0.00000 -0.05195 -0.05197 2.14297 A33 2.00940 0.02963 0.00000 0.04975 0.04974 2.05913 A34 2.07827 0.00147 0.00000 0.00253 0.00252 2.08079 A35 2.05309 0.01016 0.00000 0.01722 0.01721 2.07030 A36 2.17413 -0.00860 0.00000 -0.01427 -0.01428 2.15984 A37 2.05402 -0.00147 0.00000 -0.00257 -0.00256 2.05146 A38 2.11805 0.00034 0.00000 0.00052 0.00053 2.11858 A39 2.13201 -0.00914 0.00000 -0.01986 -0.01986 2.11215 A40 2.03294 0.00882 0.00000 0.01936 0.01936 2.05230 A41 2.09698 0.00011 0.00000 0.00027 0.00027 2.09725 A42 2.09597 -0.00122 0.00000 -0.00269 -0.00268 2.09328 A43 2.09022 0.00111 0.00000 0.00242 0.00242 2.09264 A44 2.08129 0.00059 0.00000 0.00121 0.00120 2.08248 A45 2.09982 0.00006 0.00000 0.00019 0.00020 2.10001 A46 2.10169 -0.00062 0.00000 -0.00130 -0.00130 2.10039 A47 2.10127 -0.00095 0.00000 -0.00169 -0.00170 2.09957 A48 2.08379 0.00230 0.00000 0.00486 0.00486 2.08865 A49 2.09752 -0.00131 0.00000 -0.00303 -0.00303 2.09449 A50 2.11345 0.00146 0.00000 0.00256 0.00256 2.11601 A51 2.15438 -0.00863 0.00000 -0.01848 -0.01849 2.13589 A52 2.01287 0.00723 0.00000 0.01619 0.01619 2.02905 D1 -3.12955 -0.00009 0.00000 -0.00033 -0.00033 -3.12988 D2 -1.07060 0.00023 0.00000 0.00052 0.00048 -1.07013 D3 1.09313 -0.00033 0.00000 -0.00099 -0.00094 1.09219 D4 -0.00549 0.00005 0.00000 0.00016 0.00016 -0.00533 D5 -3.14121 -0.00003 0.00000 -0.00008 -0.00008 -3.14129 D6 -3.13999 0.00002 0.00000 -0.00001 -0.00001 -3.14000 D7 -0.00315 0.00009 0.00000 0.00030 0.00030 -0.00286 D8 -0.00408 0.00001 0.00000 0.00008 0.00008 -0.00400 D9 3.13276 0.00008 0.00000 0.00038 0.00038 3.13314 D10 -3.14023 -0.00006 0.00000 -0.00026 -0.00026 -3.14049 D11 0.00640 -0.00005 0.00000 -0.00025 -0.00025 0.00614 D12 0.00667 -0.00008 0.00000 -0.00039 -0.00039 0.00628 D13 -3.12989 -0.00008 0.00000 -0.00038 -0.00038 -3.13027 D14 -0.00372 0.00000 0.00000 0.00006 0.00006 -0.00367 D15 3.13538 0.00013 0.00000 0.00055 0.00055 3.13593 D16 -3.14073 -0.00006 0.00000 -0.00022 -0.00022 -3.14095 D17 -0.00163 0.00007 0.00000 0.00027 0.00027 -0.00135 D18 0.00876 0.00000 0.00000 0.00002 0.00002 0.00877 D19 3.13347 0.00029 0.00000 0.00111 0.00111 3.13458 D20 -3.13025 -0.00014 0.00000 -0.00052 -0.00051 -3.13077 D21 -0.00554 0.00015 0.00000 0.00058 0.00058 -0.00496 D22 -0.00618 -0.00006 0.00000 -0.00028 -0.00029 -0.00647 D23 3.12121 0.00017 0.00000 0.00054 0.00054 3.12175 D24 -3.12976 -0.00037 0.00000 -0.00147 -0.00147 -3.13123 D25 -0.00237 -0.00015 0.00000 -0.00064 -0.00065 -0.00301 D26 3.08752 0.00033 0.00000 0.00139 0.00142 3.08893 D27 0.00237 -0.00144 0.00000 -0.00575 -0.00577 -0.00340 D28 -0.07259 0.00064 0.00000 0.00261 0.00263 -0.06996 D29 3.12545 -0.00113 0.00000 -0.00454 -0.00456 3.12089 D30 -0.00155 0.00017 0.00000 0.00059 0.00059 -0.00096 D31 3.13500 0.00015 0.00000 0.00056 0.00056 3.13556 D32 -3.12978 0.00001 0.00000 -0.00006 -0.00006 -3.12984 D33 0.00677 0.00000 0.00000 -0.00008 -0.00008 0.00668 D34 3.12888 -0.00056 0.00000 -0.00196 -0.00191 3.12697 D35 -0.12747 0.00281 0.00000 0.01106 0.01106 -0.11641 D36 -0.07040 0.00153 0.00000 0.00597 0.00597 -0.06443 D37 2.95643 0.00490 0.00000 0.01899 0.01894 2.97537 D38 2.99356 0.00220 0.00000 0.00940 0.00948 3.00304 D39 -0.11083 -0.00037 0.00000 -0.00142 -0.00145 -0.11228 D40 -0.03721 -0.00043 0.00000 -0.00177 -0.00174 -0.03895 D41 -3.14159 -0.00300 0.00000 -0.01259 -0.01267 3.12892 D42 2.86505 -0.00225 0.00000 -0.00866 -0.00860 2.85644 D43 -0.34536 -0.00055 0.00000 -0.00195 -0.00190 -0.34727 D44 -0.31509 0.00091 0.00000 0.00339 0.00334 -0.31174 D45 2.75769 0.00261 0.00000 0.01010 0.01005 2.76774 D46 3.12834 -0.00015 0.00000 0.00007 0.00012 3.12846 D47 -0.03465 0.00039 0.00000 0.00198 0.00201 -0.03265 D48 0.05074 -0.00140 0.00000 -0.00563 -0.00563 0.04511 D49 -3.11226 -0.00086 0.00000 -0.00371 -0.00374 -3.11600 D50 -3.12692 -0.00029 0.00000 -0.00026 -0.00020 -3.12712 D51 -0.06474 0.00117 0.00000 0.00471 0.00472 -0.06002 D52 -0.05418 0.00183 0.00000 0.00717 0.00716 -0.04702 D53 3.00800 0.00329 0.00000 0.01214 0.01208 3.02008 D54 -0.01618 0.00020 0.00000 0.00107 0.00109 -0.01509 D55 3.13111 0.00010 0.00000 0.00056 0.00057 3.13168 D56 -3.13753 -0.00011 0.00000 -0.00029 -0.00028 -3.13782 D57 0.00976 -0.00020 0.00000 -0.00080 -0.00080 0.00895 D58 -0.01633 0.00049 0.00000 0.00190 0.00189 -0.01444 D59 -3.12784 -0.00043 0.00000 -0.00183 -0.00184 -3.12968 D60 3.11958 0.00057 0.00000 0.00239 0.00240 3.12198 D61 0.00808 -0.00034 0.00000 -0.00134 -0.00134 0.00674 D62 0.01282 -0.00003 0.00000 -0.00031 -0.00032 0.01250 D63 -3.09155 -0.00112 0.00000 -0.00461 -0.00463 -3.09618 D64 3.12430 0.00090 0.00000 0.00345 0.00344 3.12774 D65 0.01992 -0.00019 0.00000 -0.00086 -0.00087 0.01905 D66 0.02334 -0.00114 0.00000 -0.00430 -0.00429 0.01905 D67 -3.04495 -0.00181 0.00000 -0.00743 -0.00745 -3.05240 D68 3.12742 0.00003 0.00000 0.00021 0.00021 3.12763 D69 0.05913 -0.00064 0.00000 -0.00292 -0.00295 0.05618 Item Value Threshold Converged? Maximum Force 0.113404 0.000450 NO RMS Force 0.024399 0.000300 NO Maximum Displacement 0.262874 0.001800 NO RMS Displacement 0.077159 0.001200 NO Predicted change in Energy=-6.644754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062507 0.000433 -0.059028 2 8 0 -0.059212 0.001786 1.359843 3 6 0 1.146482 0.000747 2.006726 4 6 0 2.376378 -0.007536 1.389393 5 6 0 3.533729 -0.009781 2.120564 6 6 0 3.534900 0.000353 3.504377 7 6 0 2.291872 0.002070 4.113148 8 6 0 1.137182 0.001708 3.383774 9 1 0 0.172189 -0.002652 3.905746 10 1 0 2.182920 -0.008653 5.201698 11 6 0 4.761071 -0.011321 4.183838 12 6 0 4.972807 0.051766 5.518500 13 6 0 6.223830 0.021528 6.179842 14 6 0 6.363536 0.258392 7.580442 15 6 0 7.538820 -0.119236 8.201654 16 6 0 7.739358 0.095126 9.540144 17 6 0 6.771772 0.711763 10.292019 18 6 0 5.613346 1.124755 9.686980 19 6 0 5.418168 0.909872 8.345782 20 1 0 4.510614 1.341857 7.913383 21 1 0 4.854178 1.656527 10.273487 22 1 0 6.934062 0.894605 11.360770 23 1 0 8.677568 -0.222569 10.010724 24 1 0 8.337011 -0.617925 7.643022 25 8 0 7.235498 -0.193579 5.499395 26 1 0 4.105427 0.233340 6.165256 27 1 0 5.650447 -0.031449 3.545881 28 1 0 4.480158 -0.022008 1.565930 29 1 0 2.462318 -0.016717 0.298251 30 1 0 -1.119625 0.013952 -0.376978 31 1 0 0.434039 0.906257 -0.457219 32 1 0 0.411771 -0.918905 -0.453931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418876 0.000000 3 C 2.393532 1.368268 0.000000 4 C 2.836573 2.435787 1.376159 0.000000 5 C 4.205193 3.672609 2.389984 1.368970 0.000000 6 C 5.063516 4.185292 2.819131 2.411513 1.383850 7 C 4.790633 3.620537 2.397694 2.725083 2.347923 8 C 3.645839 2.351097 1.377080 2.348031 2.709109 9 H 3.971716 2.556401 2.134369 3.345221 3.806163 10 H 5.719901 4.448271 3.358890 3.817211 3.364235 11 C 6.424092 5.586613 4.219623 3.673650 2.400722 12 C 7.514376 6.528258 5.193836 4.877960 3.690623 13 C 8.856748 7.918927 6.572275 6.144277 4.869842 14 C 9.986094 8.945021 7.638740 7.368666 6.155484 15 C 11.226458 10.225220 8.902445 8.548111 7.282334 16 C 12.370213 11.302378 10.011359 9.757400 8.529272 17 C 12.424071 11.267217 10.039697 9.954579 8.819196 18 C 11.334200 10.138056 8.955589 8.978307 7.928595 19 C 10.075004 8.923545 7.697885 7.647579 6.568881 20 H 9.288283 8.101111 6.928533 6.995590 6.028099 21 H 11.561890 10.311771 9.210209 9.372072 8.425575 22 H 13.422493 12.236076 11.035996 11.000669 9.887445 23 H 13.335612 12.297130 10.992321 10.680758 9.421198 24 H 11.412968 10.505186 9.157199 8.660808 7.344310 25 O 9.175761 8.389687 7.022295 6.366929 5.015313 26 H 7.494507 6.363162 5.109093 5.084929 4.092124 27 H 6.755311 6.113925 4.759804 3.920528 2.551958 28 H 4.824604 4.544108 3.362770 2.111224 1.097040 29 H 2.550036 2.735952 2.156529 1.094560 2.113953 30 H 1.103981 2.034987 3.288991 3.916959 5.281287 31 H 1.107081 2.088798 2.720027 2.831549 4.134268 32 H 1.107280 2.087887 2.727708 2.843961 4.147427 6 7 8 9 10 6 C 0.000000 7 C 1.384097 0.000000 8 C 2.400750 1.365758 0.000000 9 H 3.386582 2.129811 1.097126 0.000000 10 H 2.169985 1.094041 2.097266 2.392189 0.000000 11 C 1.401891 2.470247 3.711178 4.597309 2.771807 12 C 2.475260 3.027358 4.389941 5.064571 2.808467 13 C 3.793271 4.442060 5.804513 6.464863 4.157719 14 C 4.968105 5.354090 6.707659 7.204465 4.817394 15 C 6.173337 6.652899 8.012962 8.528521 6.139840 16 C 7.356421 7.689997 9.027644 9.434938 7.050311 17 C 7.553511 7.664960 8.942965 9.211372 6.891149 18 C 6.618821 6.584847 7.812022 8.018723 5.759357 19 C 5.273814 5.339758 6.616125 6.933031 4.603887 20 H 4.710731 4.599960 5.804602 6.057293 3.820376 21 H 7.092549 6.874039 8.001414 8.076015 5.969211 22 H 8.606794 8.653009 9.901189 10.104721 7.830925 23 H 8.296341 8.695342 10.041125 10.471896 8.084117 24 H 6.369530 7.027668 8.388246 9.000562 6.648618 25 O 4.208578 5.138035 6.457821 7.243377 5.064718 26 H 2.731311 2.748384 4.074405 4.542185 2.164033 27 H 2.116192 3.406309 4.516297 5.490140 3.842655 28 H 2.156754 3.358199 3.805339 4.902419 4.300732 29 H 3.380824 3.818750 3.358092 4.273044 4.911408 30 H 6.060504 5.639121 4.385953 4.473341 6.482973 31 H 5.111775 5.015711 4.008222 4.464318 5.993245 32 H 5.125150 5.024060 4.012696 4.461356 5.995971 11 12 13 14 15 11 C 0.000000 12 C 1.352825 0.000000 13 C 2.474828 1.415396 0.000000 14 C 3.765310 2.495681 1.427341 0.000000 15 C 4.885732 3.716582 2.415934 1.381955 0.000000 16 C 6.129563 4.881527 3.686987 2.399995 1.370300 17 C 6.471140 5.143769 4.205551 2.779362 2.376667 18 C 5.683451 4.351760 3.726904 2.398097 2.731511 19 C 4.313021 2.988011 2.475790 1.379815 2.361567 20 H 3.975340 2.759243 2.771920 2.172111 3.374600 21 H 6.314603 5.019883 4.615960 3.389016 3.827940 22 H 7.553207 6.220049 5.301764 3.875712 3.372479 23 H 7.023971 5.829287 4.555883 3.390035 2.140130 24 H 5.012112 4.034842 2.648647 2.160198 1.094473 25 O 2.808326 2.276034 1.238044 2.301164 2.720246 26 H 2.101367 1.097092 2.129015 2.665039 4.007420 27 H 1.094707 2.087425 2.696169 4.107333 5.024926 28 H 2.632958 3.983837 4.932593 6.308731 7.307373 29 H 4.514652 5.792948 6.981659 8.265924 9.393890 30 H 7.442061 8.477961 9.844708 10.926023 12.189313 31 H 6.411284 7.552469 8.851836 10.009129 11.247472 32 H 6.422540 7.577280 8.869689 10.067804 11.240705 16 17 18 19 20 16 C 0.000000 17 C 1.371780 0.000000 18 C 2.366774 1.370615 0.000000 19 C 2.734637 2.378935 1.372254 0.000000 20 H 3.824327 3.341820 2.099713 1.094181 0.000000 21 H 3.361552 2.137777 1.096863 2.142808 2.405648 22 H 2.145308 1.096356 2.144489 3.374659 4.237642 23 H 1.096637 2.141066 3.362967 3.831207 4.920343 24 H 2.112985 3.351900 3.825317 3.368632 4.307570 25 O 4.082264 4.899381 4.680304 3.552775 3.950936 26 H 4.961293 4.936442 3.933317 2.633567 2.109250 27 H 6.349075 6.878961 6.249102 4.896844 4.718078 28 H 8.615346 9.051770 8.279530 6.907579 6.492397 29 H 10.642944 10.907680 9.968961 8.623130 8.001968 30 H 13.298026 13.288664 12.159360 10.937639 10.109056 31 H 12.408581 12.480016 11.392003 10.116045 9.320686 32 H 12.433958 12.593019 11.578903 10.288020 9.587674 21 22 23 24 25 21 H 0.000000 22 H 2.467515 0.000000 23 H 4.268297 2.471945 0.000000 24 H 4.921647 4.251784 2.424520 0.000000 25 O 5.646727 5.969148 4.736295 2.447149 0.000000 26 H 4.411763 5.952463 5.991657 4.562318 3.228463 27 H 6.981689 7.973564 7.141021 4.934383 2.520890 28 H 8.875749 10.139068 9.432551 7.222290 4.805568 29 H 10.393560 11.966885 11.532729 9.424390 7.061617 30 H 12.321395 14.262263 14.280941 12.415621 10.216796 31 H 11.629642 13.487598 13.371905 11.419019 9.107729 32 H 11.893078 13.616763 13.353549 11.334048 9.084681 26 27 28 29 30 26 H 0.000000 27 H 3.052593 0.000000 28 H 4.621626 2.299972 0.000000 29 H 6.097876 4.550988 2.383006 0.000000 30 H 8.375567 7.824625 5.927374 3.645160 0.000000 31 H 7.601913 6.641914 4.617996 2.352983 1.793465 32 H 7.667098 6.650548 4.629906 2.363146 1.794803 31 32 31 H 0.000000 32 H 1.825300 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.640562 -0.202988 0.092487 2 8 0 -5.522581 -1.043258 -0.146831 3 6 0 -4.271087 -0.494202 -0.080073 4 6 0 -3.999263 0.825867 0.198034 5 6 0 -2.711314 1.287732 0.242168 6 6 0 -1.621827 0.464699 0.017051 7 6 0 -1.908765 -0.858999 -0.267933 8 6 0 -3.193775 -1.319297 -0.314521 9 1 0 -3.377956 -2.374974 -0.549698 10 1 0 -1.120252 -1.587316 -0.479426 11 6 0 -0.332564 1.012602 0.070929 12 6 0 0.850318 0.370004 -0.063205 13 6 0 2.139825 0.951990 -0.020674 14 6 0 3.337833 0.176166 -0.007307 15 6 0 4.533841 0.800014 -0.307605 16 6 0 5.719488 0.113106 -0.296642 17 6 0 5.741831 -1.218090 0.033811 18 6 0 4.570484 -1.846297 0.368303 19 6 0 3.385985 -1.153519 0.358082 20 1 0 2.505803 -1.694309 0.718718 21 1 0 4.587438 -2.899306 0.674885 22 1 0 6.690389 -1.767469 0.054264 23 1 0 6.653611 0.629733 -0.547887 24 1 0 4.564304 1.859368 -0.580938 25 8 0 2.218474 2.186302 0.034472 26 1 0 0.832589 -0.725257 -0.124033 27 1 0 -0.287264 2.084041 0.290811 28 1 0 -2.564987 2.352099 0.463998 29 1 0 -4.804866 1.542307 0.387182 30 1 0 -7.541280 -0.835152 0.003888 31 1 0 -6.607982 0.217843 1.115946 32 1 0 -6.699383 0.601304 -0.666279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5819873 0.1345545 0.1248391 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1125.9572632562 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 3.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001373 0.000124 0.000765 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19172352. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2186 762. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2523. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2005 1890. Error on total polarization charges = 0.01012 SCF Done: E(RB3LYP) = -768.551971226 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0083 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002346808 -0.000084099 -0.010908363 2 8 0.004368506 0.000174490 0.010924547 3 6 -0.016934475 -0.000022118 -0.016577292 4 6 0.004157835 -0.000159895 -0.039285412 5 6 0.022002074 -0.000078261 -0.018092385 6 6 -0.009497111 0.000194335 -0.008383317 7 6 -0.012990668 -0.000474819 0.028335894 8 6 -0.032601310 0.000247967 0.023143814 9 1 0.005274177 0.000168479 -0.004036777 10 1 0.003990016 0.000183630 -0.004936017 11 6 0.043126477 0.001988394 0.014204678 12 6 -0.053637717 0.011367451 0.007951529 13 6 0.026150200 -0.003600280 -0.042771097 14 6 -0.000139368 0.004207901 0.021075816 15 6 0.027069007 -0.017445743 -0.007799686 16 6 0.025781724 -0.009075529 0.011628145 17 6 0.004191189 0.005425501 0.030957903 18 6 -0.020214539 0.016036778 0.016797320 19 6 -0.029636358 0.014207349 -0.006256832 20 1 0.003952590 -0.006536745 -0.002033507 21 1 0.003713544 -0.003379378 -0.004412378 22 1 -0.001274822 -0.001520552 -0.005717835 23 1 -0.005234486 0.001431732 -0.003339967 24 1 -0.007961644 0.003306010 -0.001820868 25 8 0.019519169 -0.005900490 -0.005576077 26 1 0.001933380 -0.006660670 -0.004515380 27 1 -0.001281051 -0.004253042 0.003039314 28 1 -0.003972488 0.000178543 0.005565073 29 1 -0.001967514 0.000141466 0.006243049 30 1 0.007091161 -0.000210827 0.004681408 31 1 -0.001361384 -0.007252422 0.001027745 32 1 -0.001269309 0.007394843 0.000886956 ------------------------------------------------------------------- Cartesian Forces: Max 0.053637717 RMS 0.014530481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049284505 RMS 0.010307350 Search for a local minimum. Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.27D-02 DEPred=-6.64D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0710D-01 Trust test= 9.44D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01486 0.02026 0.02518 0.02538 0.02554 Eigenvalues --- 0.02652 0.02699 0.02703 0.02732 0.02772 Eigenvalues --- 0.02772 0.02785 0.02791 0.02803 0.02805 Eigenvalues --- 0.02809 0.02811 0.02818 0.02822 0.02824 Eigenvalues --- 0.02831 0.02835 0.02839 0.02858 0.02866 Eigenvalues --- 0.02872 0.02881 0.10092 0.10661 0.15922 Eigenvalues --- 0.15975 0.15977 0.15992 0.15996 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.21695 0.21996 Eigenvalues --- 0.22000 0.22000 0.22051 0.22995 0.23439 Eigenvalues --- 0.23910 0.24915 0.24989 0.24996 0.24999 Eigenvalues --- 0.25000 0.25314 0.31886 0.31928 0.32058 Eigenvalues --- 0.33071 0.33151 0.33188 0.33221 0.33288 Eigenvalues --- 0.33302 0.33462 0.33506 0.33527 0.33690 Eigenvalues --- 0.33853 0.43110 0.49729 0.49840 0.49979 Eigenvalues --- 0.50253 0.50300 0.51637 0.52468 0.54917 Eigenvalues --- 0.55607 0.55700 0.55816 0.56037 0.56130 Eigenvalues --- 0.56487 0.56666 0.57065 0.61556 1.00680 RFO step: Lambda=-9.53021779D-03 EMin= 1.48596188D-02 Quartic linear search produced a step of 0.91960. Iteration 1 RMS(Cart)= 0.08780372 RMS(Int)= 0.00253883 Iteration 2 RMS(Cart)= 0.00769181 RMS(Int)= 0.00041134 Iteration 3 RMS(Cart)= 0.00003130 RMS(Int)= 0.00041123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68129 0.00431 0.00576 0.00887 0.01464 2.69592 R2 2.08622 -0.00814 -0.01925 -0.01301 -0.03226 2.05396 R3 2.09208 -0.00691 -0.01611 -0.01162 -0.02773 2.06435 R4 2.09246 -0.00700 -0.01631 -0.01181 -0.02812 2.06433 R5 2.58565 -0.00884 -0.01120 -0.01437 -0.02557 2.56008 R6 2.60056 0.02610 0.05168 0.00251 0.05423 2.65479 R7 2.60230 0.02815 0.05389 0.00552 0.05946 2.66176 R8 2.58698 0.02312 0.04614 0.00049 0.04662 2.63360 R9 2.06842 -0.00638 -0.01221 -0.01391 -0.02612 2.04230 R10 2.61510 0.02745 0.06223 -0.01017 0.05201 2.66711 R11 2.07310 -0.00624 -0.01371 -0.01082 -0.02454 2.04857 R12 2.61557 0.03030 0.06546 -0.00652 0.05890 2.67447 R13 2.64919 0.04192 0.08775 -0.00170 0.08605 2.73524 R14 2.58091 0.01973 0.04108 -0.00263 0.03845 2.61936 R15 2.06744 -0.00531 -0.01289 -0.00675 -0.01964 2.04780 R16 2.07327 -0.00656 -0.01243 -0.01480 -0.02724 2.04603 R17 2.55647 0.00329 0.01204 -0.00889 0.00315 2.55962 R18 2.06870 -0.00273 -0.00651 -0.00356 -0.01008 2.05862 R19 2.67471 0.04099 0.08793 0.00134 0.08927 2.76398 R20 2.07320 -0.00529 -0.00789 -0.01549 -0.02339 2.04982 R21 2.69728 0.04928 0.10387 0.00636 0.11023 2.80751 R22 2.33956 0.02004 0.04136 -0.02696 0.01440 2.35396 R23 2.61152 0.02517 0.05675 -0.00873 0.04798 2.65949 R24 2.60747 0.02684 0.05655 -0.00320 0.05334 2.66081 R25 2.58949 0.02319 0.04857 -0.00355 0.04499 2.63448 R26 2.06825 -0.00638 -0.01576 -0.00785 -0.02361 2.04464 R27 2.59229 0.02778 0.05512 0.00046 0.05559 2.64788 R28 2.07234 -0.00633 -0.01311 -0.01229 -0.02539 2.04695 R29 2.59009 0.02672 0.05280 0.00101 0.05385 2.64394 R30 2.07181 -0.00602 -0.01229 -0.01192 -0.02422 2.04760 R31 2.59318 0.02406 0.04978 -0.00206 0.04775 2.64094 R32 2.07277 -0.00657 -0.01371 -0.01265 -0.02636 2.04642 R33 2.06770 -0.00506 -0.00983 -0.01061 -0.02044 2.04726 A1 1.86525 -0.00371 -0.01311 -0.01272 -0.02572 1.83953 A2 1.93676 0.00204 0.00917 0.00303 0.01225 1.94902 A3 1.93525 0.00229 0.01000 0.00402 0.01408 1.94933 A4 1.89217 0.00148 0.00286 0.01351 0.01649 1.90866 A5 1.89399 0.00130 0.00232 0.01233 0.01477 1.90876 A6 1.93793 -0.00341 -0.01160 -0.01928 -0.03087 1.90706 A7 2.06556 -0.00039 -0.00300 0.00271 -0.00029 2.06527 A8 2.18395 -0.00134 -0.00418 -0.00320 -0.00743 2.17652 A9 2.05648 -0.00810 -0.02112 -0.02171 -0.04288 2.01360 A10 2.04274 0.00943 0.02531 0.02492 0.05032 2.09306 A11 2.11295 -0.00627 -0.01682 -0.01788 -0.03465 2.07829 A12 2.11462 0.00161 0.00432 0.00009 0.00439 2.11901 A13 2.05561 0.00466 0.01250 0.01779 0.03027 2.08588 A14 2.13506 -0.00010 0.00352 -0.00570 -0.00222 2.13284 A15 2.04805 0.00295 0.00612 0.01947 0.02561 2.07365 A16 2.10008 -0.00284 -0.00964 -0.01376 -0.02339 2.07669 A17 2.02536 0.00299 0.00038 0.02250 0.02278 2.04814 A18 2.07755 -0.00008 0.00042 -0.00185 -0.00140 2.07615 A19 2.18016 -0.00291 -0.00079 -0.02052 -0.02128 2.15888 A20 2.12280 -0.00060 0.00208 -0.00764 -0.00561 2.11719 A21 2.12592 -0.00330 -0.00912 -0.02025 -0.02936 2.09656 A22 2.03439 0.00389 0.00705 0.02798 0.03504 2.06943 A23 2.12742 -0.00546 -0.01446 -0.01618 -0.03060 2.09682 A24 2.07338 0.00165 0.00514 0.00017 0.00529 2.07866 A25 2.08238 0.00381 0.00932 0.01602 0.02532 2.10769 A26 2.23277 0.00134 0.01436 -0.01555 -0.00175 2.23102 A27 2.01341 0.00100 0.00255 0.00786 0.00984 2.02325 A28 2.03604 -0.00228 -0.01660 0.00994 -0.00722 2.02882 A29 2.21220 -0.01543 -0.02770 -0.07427 -0.10350 2.10869 A30 2.05508 0.00529 0.00092 0.03991 0.03930 2.09439 A31 2.01184 0.01031 0.02762 0.04213 0.06822 2.08006 A32 2.14297 -0.01527 -0.04779 -0.02344 -0.07256 2.07041 A33 2.05913 0.01473 0.04574 0.02462 0.06894 2.12807 A34 2.08079 0.00059 0.00232 0.00073 0.00179 2.08257 A35 2.07030 0.00100 0.01583 -0.02083 -0.00522 2.06508 A36 2.15984 -0.00312 -0.01314 0.00244 -0.01090 2.14894 A37 2.05146 0.00218 -0.00236 0.02023 0.01754 2.06900 A38 2.11858 -0.00096 0.00049 -0.00968 -0.00932 2.10926 A39 2.11215 -0.00580 -0.01826 -0.02923 -0.04747 2.06468 A40 2.05230 0.00676 0.01780 0.03910 0.05693 2.10923 A41 2.09725 -0.00021 0.00025 -0.00164 -0.00144 2.09581 A42 2.09328 -0.00067 -0.00247 -0.00315 -0.00560 2.08769 A43 2.09264 0.00088 0.00222 0.00480 0.00705 2.09969 A44 2.08248 0.00073 0.00110 0.00591 0.00692 2.08941 A45 2.10001 -0.00022 0.00018 -0.00257 -0.00251 2.09750 A46 2.10039 -0.00049 -0.00120 -0.00279 -0.00411 2.09628 A47 2.09957 -0.00069 -0.00156 -0.00104 -0.00274 2.09683 A48 2.08865 0.00161 0.00447 0.00773 0.01199 2.10064 A49 2.09449 -0.00089 -0.00278 -0.00580 -0.00879 2.08571 A50 2.11601 -0.00100 0.00236 -0.01220 -0.01003 2.10598 A51 2.13589 -0.00472 -0.01700 -0.01978 -0.03700 2.09889 A52 2.02905 0.00578 0.01488 0.03398 0.04871 2.07776 D1 -3.12988 -0.00009 -0.00031 -0.00406 -0.00438 -3.13426 D2 -1.07013 0.00060 0.00044 0.00627 0.00662 -1.06351 D3 1.09219 -0.00070 -0.00087 -0.01352 -0.01430 1.07789 D4 -0.00533 0.00004 0.00014 0.00094 0.00107 -0.00427 D5 -3.14129 -0.00004 -0.00008 -0.00152 -0.00159 3.14031 D6 -3.14000 -0.00001 -0.00001 -0.00106 -0.00112 -3.14112 D7 -0.00286 0.00006 0.00027 0.00152 0.00175 -0.00110 D8 -0.00400 0.00002 0.00007 0.00125 0.00136 -0.00263 D9 3.13314 0.00009 0.00035 0.00383 0.00424 3.13738 D10 -3.14049 -0.00003 -0.00024 -0.00096 -0.00122 3.14148 D11 0.00614 -0.00006 -0.00023 -0.00252 -0.00280 0.00335 D12 0.00628 -0.00008 -0.00036 -0.00314 -0.00357 0.00271 D13 -3.13027 -0.00011 -0.00035 -0.00470 -0.00514 -3.13541 D14 -0.00367 0.00002 0.00005 0.00107 0.00118 -0.00249 D15 3.13593 0.00012 0.00051 0.00432 0.00490 3.14083 D16 -3.14095 -0.00004 -0.00020 -0.00138 -0.00158 3.14065 D17 -0.00135 0.00006 0.00025 0.00187 0.00214 0.00079 D18 0.00877 -0.00001 0.00002 -0.00143 -0.00150 0.00727 D19 3.13458 0.00022 0.00102 0.00762 0.00866 -3.13995 D20 -3.13077 -0.00012 -0.00047 -0.00481 -0.00529 -3.13606 D21 -0.00496 0.00011 0.00053 0.00424 0.00487 -0.00009 D22 -0.00647 -0.00003 -0.00026 -0.00043 -0.00068 -0.00715 D23 3.12175 0.00020 0.00049 0.00746 0.00778 3.12953 D24 -3.13123 -0.00031 -0.00135 -0.01030 -0.01160 3.14036 D25 -0.00301 -0.00008 -0.00059 -0.00242 -0.00314 -0.00615 D26 3.08893 0.00044 0.00130 0.01872 0.02027 3.10920 D27 -0.00340 -0.00117 -0.00531 -0.03873 -0.04411 -0.04751 D28 -0.06996 0.00076 0.00242 0.02908 0.03156 -0.03840 D29 3.12089 -0.00085 -0.00419 -0.02838 -0.03282 3.08808 D30 -0.00096 0.00010 0.00054 0.00280 0.00329 0.00233 D31 3.13556 0.00012 0.00052 0.00432 0.00483 3.14040 D32 -3.12984 -0.00007 -0.00006 -0.00435 -0.00458 -3.13442 D33 0.00668 -0.00005 -0.00008 -0.00283 -0.00303 0.00365 D34 3.12697 -0.00009 -0.00175 0.00049 -0.00076 3.12621 D35 -0.11641 0.00271 0.01017 0.10058 0.11056 -0.00585 D36 -0.06443 0.00162 0.00549 0.05852 0.06420 -0.00023 D37 2.97537 0.00443 0.01742 0.15861 0.17552 -3.13229 D38 3.00304 0.00214 0.00872 0.08398 0.09398 3.09701 D39 -0.11228 -0.00010 -0.00133 -0.00101 -0.00292 -0.11520 D40 -0.03895 -0.00039 -0.00160 -0.01407 -0.01509 -0.05404 D41 3.12892 -0.00264 -0.01165 -0.09905 -0.11198 3.01694 D42 2.85644 -0.00151 -0.00791 -0.04494 -0.05165 2.80480 D43 -0.34727 -0.00026 -0.00175 -0.00834 -0.00929 -0.35656 D44 -0.31174 0.00096 0.00308 0.04140 0.04368 -0.26806 D45 2.76774 0.00221 0.00924 0.07800 0.08603 2.85377 D46 3.12846 0.00003 0.00011 0.00266 0.00283 3.13128 D47 -0.03265 0.00043 0.00184 0.01494 0.01652 -0.01613 D48 0.04511 -0.00095 -0.00518 -0.03113 -0.03657 0.00853 D49 -3.11600 -0.00055 -0.00344 -0.01885 -0.02288 -3.13888 D50 -3.12712 0.00009 -0.00018 0.00650 0.00642 -3.12069 D51 -0.06002 0.00125 0.00434 0.04119 0.04482 -0.01520 D52 -0.04702 0.00129 0.00659 0.04138 0.04811 0.00109 D53 3.02008 0.00245 0.01111 0.07607 0.08651 3.10659 D54 -0.01509 0.00017 0.00100 0.00574 0.00676 -0.00833 D55 3.13168 0.00007 0.00053 0.00281 0.00344 3.13512 D56 -3.13782 -0.00009 -0.00026 -0.00542 -0.00614 3.13923 D57 0.00895 -0.00018 -0.00074 -0.00834 -0.00946 -0.00051 D58 -0.01444 0.00036 0.00174 0.01117 0.01284 -0.00159 D59 -3.12968 -0.00037 -0.00169 -0.01294 -0.01473 3.13878 D60 3.12198 0.00046 0.00220 0.01407 0.01615 3.13813 D61 0.00674 -0.00028 -0.00123 -0.01003 -0.01142 -0.00468 D62 0.01250 -0.00003 -0.00030 -0.00108 -0.00135 0.01115 D63 -3.09618 -0.00093 -0.00426 -0.03233 -0.03687 -3.13306 D64 3.12774 0.00071 0.00316 0.02303 0.02622 -3.12923 D65 0.01905 -0.00019 -0.00080 -0.00822 -0.00930 0.00975 D66 0.01905 -0.00087 -0.00394 -0.02637 -0.02997 -0.01092 D67 -3.05240 -0.00155 -0.00685 -0.05697 -0.06445 -3.11685 D68 3.12763 0.00008 0.00019 0.00524 0.00564 3.13326 D69 0.05618 -0.00060 -0.00272 -0.02536 -0.02884 0.02734 Item Value Threshold Converged? Maximum Force 0.049285 0.000450 NO RMS Force 0.010307 0.000300 NO Maximum Displacement 0.322612 0.001800 NO RMS Displacement 0.090166 0.001200 NO Predicted change in Energy=-1.672050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083233 -0.069078 -0.107008 2 8 0 -0.072101 0.009004 1.317431 3 6 0 1.124970 0.013901 1.951703 4 6 0 2.371583 -0.057689 1.307926 5 6 0 3.533198 -0.044442 2.077806 6 6 0 3.501168 0.041622 3.486190 7 6 0 2.229959 0.106308 4.104915 8 6 0 1.063274 0.094369 3.356590 9 1 0 0.095296 0.143133 3.839198 10 1 0 2.152706 0.162066 5.184366 11 6 0 4.750985 0.052016 4.216190 12 6 0 4.930636 0.162826 5.554133 13 6 0 6.272851 0.136537 6.134707 14 6 0 6.417402 0.319600 7.601955 15 6 0 7.611622 -0.105415 8.213362 16 6 0 7.808208 0.052119 9.584518 17 6 0 6.815033 0.648925 10.372415 18 6 0 5.627357 1.087151 9.776684 19 6 0 5.426940 0.918221 8.403961 20 1 0 4.510699 1.284946 7.957093 21 1 0 4.856155 1.556938 10.374393 22 1 0 6.965092 0.769781 11.438689 23 1 0 8.732688 -0.287706 10.035270 24 1 0 8.371035 -0.562559 7.592889 25 8 0 7.283044 -0.107419 5.447926 26 1 0 4.072615 0.263799 6.210040 27 1 0 5.653877 -0.055308 3.616188 28 1 0 4.492801 -0.100602 1.576625 29 1 0 2.446808 -0.124015 0.231850 30 1 0 -1.132802 -0.050587 -0.388846 31 1 0 0.428837 0.782048 -0.561675 32 1 0 0.371404 -0.995980 -0.464072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426622 0.000000 3 C 2.388500 1.354734 0.000000 4 C 2.833424 2.444612 1.404854 0.000000 5 C 4.225233 3.684998 2.412233 1.393643 0.000000 6 C 5.076541 4.180052 2.828734 2.455740 1.411375 7 C 4.808526 3.616492 2.421955 2.805370 2.414607 8 C 3.652083 2.335494 1.408542 2.435532 2.784795 9 H 3.955939 2.530873 2.153966 3.410153 3.867409 10 H 5.749043 4.463897 3.395336 3.888828 3.405747 11 C 6.486476 5.627327 4.275200 3.759200 2.462721 12 C 7.565790 6.557490 5.242402 4.962626 3.752418 13 C 8.910729 7.967486 6.634247 6.209302 4.898662 14 C 10.091454 9.039102 7.747815 7.491715 6.242386 15 C 11.333167 10.325045 9.016611 8.668641 7.367652 16 C 12.498608 11.421289 10.145294 9.903076 8.639199 17 C 12.566619 11.394510 10.182753 10.119709 8.947163 18 C 11.473233 10.256958 9.091407 9.144976 8.058457 19 C 10.186921 9.015821 7.807456 7.787253 6.673321 20 H 9.379090 8.167937 7.010238 7.112658 6.106455 21 H 11.700481 10.426522 9.340471 9.538392 8.552659 22 H 13.553069 12.350737 11.166077 11.154254 10.003348 23 H 13.440017 12.394074 11.104611 10.801995 9.508686 24 H 11.445811 10.535398 9.201128 8.703395 7.354540 25 O 9.226094 8.436392 7.082385 6.423747 5.042125 26 H 7.568816 6.417259 5.185026 5.198806 4.178677 27 H 6.839358 6.170514 4.825588 4.012672 2.619927 28 H 4.876033 4.573568 3.390586 2.138599 1.084054 29 H 2.553224 2.746104 2.173515 1.080739 2.143392 30 H 1.086908 2.009980 3.252670 3.893558 5.277875 31 H 1.092407 2.092744 2.718772 2.823975 4.157765 32 H 1.092399 2.092951 2.724645 2.832152 4.166955 6 7 8 9 10 6 C 0.000000 7 C 1.415266 0.000000 8 C 2.441907 1.386105 0.000000 9 H 3.425622 2.151452 1.082713 0.000000 10 H 2.171787 1.083647 2.128898 2.458205 0.000000 11 C 1.447428 2.524064 3.786808 4.671816 2.774983 12 C 2.516834 3.065466 4.448637 5.130487 2.802432 13 C 3.834824 4.523930 5.904185 6.590265 4.228404 14 C 5.051852 5.459804 6.836706 7.359247 4.904813 15 C 6.266067 6.773954 8.155306 8.700014 6.248690 16 C 7.465943 7.819581 9.180578 9.618004 7.166459 17 C 7.666199 7.784529 9.089118 9.385820 6.992152 18 C 6.721914 6.683811 7.939401 8.169983 5.832527 19 C 5.353642 5.418642 6.722817 7.061462 4.653834 20 H 4.749103 4.629280 5.870847 6.144638 3.809069 21 H 7.181887 6.950365 8.110154 8.208130 6.015869 22 H 8.704666 8.754765 10.030352 10.263481 7.914855 23 H 8.388546 8.809645 10.176967 10.638678 8.187169 24 H 6.398876 7.094094 8.472376 9.114607 6.707734 25 O 4.263004 5.232880 6.565055 7.369838 5.144168 26 H 2.792001 2.802095 4.150544 4.631902 2.179084 27 H 2.158808 3.462397 4.600373 5.566591 3.842478 28 H 2.156386 3.399340 3.868843 4.951433 4.308228 29 H 3.424885 3.885963 3.424304 4.314387 4.969482 30 H 6.041364 5.614861 4.344197 4.407052 6.473057 31 H 5.135433 5.047547 4.028427 4.459501 6.031011 32 H 5.145543 5.054197 4.032989 4.460039 6.034812 11 12 13 14 15 11 C 0.000000 12 C 1.354491 0.000000 13 C 2.450291 1.462634 0.000000 14 C 3.783114 2.535474 1.485673 0.000000 15 C 4.917867 3.785649 2.484282 1.407344 0.000000 16 C 6.177828 4.953451 3.776989 2.436482 1.394106 17 C 6.520407 5.196449 4.302868 2.818158 2.421795 18 C 5.723516 4.378326 3.818943 2.437777 2.793474 19 C 4.329509 2.989725 2.544820 1.408040 2.420122 20 H 3.946164 2.685092 2.783005 2.166457 3.408006 21 H 6.340293 5.018366 4.690363 3.413929 3.876348 22 H 7.588277 6.255829 5.386318 3.901686 3.403924 23 H 7.059112 5.893994 4.630893 3.413267 2.146944 24 H 4.988443 4.064364 2.649039 2.143588 1.081978 25 O 2.820269 2.370261 1.245662 2.360407 2.784888 26 H 2.116714 1.084716 2.205201 2.727374 4.083404 27 H 1.089374 2.079974 2.600552 4.075520 4.996927 28 H 2.656549 4.010195 4.899073 6.339184 7.333031 29 H 4.605994 5.880338 7.039191 8.383368 9.506849 30 H 7.472337 8.492927 9.870939 10.999796 12.266455 31 H 6.483973 7.619235 8.911269 10.135168 11.374589 32 H 6.494911 7.638601 8.924884 10.165906 11.336301 16 17 18 19 20 16 C 0.000000 17 C 1.401197 0.000000 18 C 2.421638 1.399111 0.000000 19 C 2.795404 2.423661 1.397524 0.000000 20 H 3.878394 3.398273 2.144052 1.083363 0.000000 21 H 3.406318 2.159096 1.082916 2.148571 2.456961 22 H 2.159591 1.083542 2.156969 3.405513 4.290798 23 H 1.083200 2.160635 3.405903 3.878582 4.961577 24 H 2.158979 3.408020 3.875342 3.393854 4.295127 25 O 4.172846 5.004166 4.786068 3.638021 3.990050 26 H 5.038508 4.999454 3.976944 2.660029 2.070472 27 H 6.346152 6.891359 6.265591 4.891015 4.684719 28 H 8.668425 9.128005 8.362951 6.965854 6.529199 29 H 10.781838 11.068418 10.133443 8.760755 8.119372 30 H 13.394782 13.396348 12.261003 11.012822 10.163043 31 H 12.567146 12.663158 11.575810 10.265584 9.459594 32 H 12.545068 12.714382 11.697759 10.385789 9.656729 21 22 23 24 25 21 H 0.000000 22 H 2.489972 0.000000 23 H 4.306417 2.492440 0.000000 24 H 4.958167 4.306040 2.484263 0.000000 25 O 5.738462 6.062987 4.814322 2.447803 0.000000 26 H 4.430347 5.996766 6.054157 4.590377 3.320464 27 H 6.993499 7.974432 7.123040 4.842975 2.451972 28 H 8.959920 10.204415 9.463632 7.172833 4.772052 29 H 10.559437 12.116393 11.646721 9.459053 7.113150 30 H 12.421716 14.357557 14.354313 12.421478 10.241953 31 H 11.823670 13.664974 13.505316 11.462260 9.158964 32 H 12.004278 13.721164 13.440569 11.362067 9.138492 26 27 28 29 30 26 H 0.000000 27 H 3.054552 0.000000 28 H 4.666678 2.347332 0.000000 29 H 6.207447 4.663020 2.448480 0.000000 30 H 8.410737 7.880313 5.959277 3.633767 0.000000 31 H 7.707259 6.742163 4.676238 2.350073 1.778164 32 H 7.734971 6.740765 4.685302 2.356254 1.778218 31 32 31 H 0.000000 32 H 1.781631 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.694424 -0.178734 0.015102 2 8 0 -5.563512 -1.034957 -0.137112 3 6 0 -4.327219 -0.484836 -0.071912 4 6 0 -4.069242 0.881040 0.131673 5 6 0 -2.747729 1.321117 0.178310 6 6 0 -1.655670 0.439315 0.030619 7 6 0 -1.948806 -0.929299 -0.179014 8 6 0 -3.256426 -1.386424 -0.228544 9 1 0 -3.470635 -2.435306 -0.390505 10 1 0 -1.144707 -1.643950 -0.309356 11 6 0 -0.311347 0.972197 0.092908 12 6 0 0.856734 0.291545 0.009578 13 6 0 2.138775 0.992747 0.072714 14 6 0 3.390167 0.192890 0.034349 15 6 0 4.587678 0.843184 -0.317363 16 6 0 5.794384 0.146238 -0.358083 17 6 0 5.829100 -1.217256 -0.037092 18 6 0 4.648536 -1.874539 0.325892 19 6 0 3.437733 -1.177280 0.355204 20 1 0 2.538248 -1.697837 0.661184 21 1 0 4.664686 -2.926211 0.583640 22 1 0 6.765684 -1.761077 -0.070753 23 1 0 6.703189 0.665320 -0.637276 24 1 0 4.546920 1.896659 -0.560681 25 8 0 2.209712 2.236348 0.082601 26 1 0 0.848877 -0.786037 -0.114381 27 1 0 -0.232162 2.052604 0.207735 28 1 0 -2.553616 2.376092 0.334903 29 1 0 -4.872403 1.594288 0.250865 30 1 0 -7.561598 -0.829200 -0.064090 31 1 0 -6.699109 0.313867 0.990128 32 1 0 -6.736429 0.578242 -0.771384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5348213 0.1315023 0.1217902 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1111.4596558360 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.20D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001038 -0.000075 -0.000499 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19217883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 2520. Iteration 1 A*A^-1 deviation from orthogonality is 7.62D-15 for 2517 368. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 2520. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1262 688. Error on total polarization charges = 0.01009 SCF Done: E(RB3LYP) = -768.571957042 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001904603 0.000090072 -0.000158562 2 8 0.000506461 -0.000000563 -0.000908406 3 6 0.000652584 -0.000145542 -0.000181696 4 6 -0.000356346 0.000331500 0.004937145 5 6 -0.002443148 0.000326831 0.002859552 6 6 -0.004163706 -0.000530025 -0.005300270 7 6 -0.001768946 0.000086476 -0.002800365 8 6 0.006473352 -0.000207738 0.001115716 9 1 -0.001972486 0.000059226 -0.000007521 10 1 0.000042417 0.000261253 0.001403018 11 6 0.003006597 -0.001543262 0.001797667 12 6 -0.005590429 0.002882393 -0.004543467 13 6 0.010737684 -0.009586328 -0.006782938 14 6 0.000681258 0.003245898 0.010406151 15 6 -0.002275485 0.001744739 0.002205735 16 6 -0.003270590 0.000978765 -0.002134622 17 6 -0.000822773 -0.000577787 -0.004396590 18 6 0.002717903 -0.002324395 -0.002722848 19 6 0.003014351 -0.000279921 0.000770380 20 1 -0.001158386 0.000337864 0.000103266 21 1 -0.001330147 0.001069845 0.001604413 22 1 0.000402060 0.000414809 0.001926120 23 1 0.001660608 -0.000725824 0.001456945 24 1 0.001633824 -0.000614686 -0.001014199 25 8 -0.007577658 0.004109546 0.003270653 26 1 0.001409817 0.000014896 0.000884146 27 1 0.000001866 0.000840216 -0.000183076 28 1 0.001909633 -0.000082077 -0.000883901 29 1 -0.000291433 -0.000076208 -0.001744149 30 1 -0.002381747 -0.000008168 -0.001165721 31 1 0.001265216 0.002290370 -0.000057777 32 1 0.001192248 -0.002382175 0.000245201 ------------------------------------------------------------------- Cartesian Forces: Max 0.010737684 RMS 0.002912712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008753302 RMS 0.001549795 Search for a local minimum. Step number 3 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.00D-02 DEPred=-1.67D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 8.4853D-01 1.4394D+00 Trust test= 1.20D+00 RLast= 4.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01486 0.02026 0.02517 0.02554 0.02580 Eigenvalues --- 0.02661 0.02679 0.02698 0.02732 0.02771 Eigenvalues --- 0.02773 0.02785 0.02791 0.02805 0.02809 Eigenvalues --- 0.02811 0.02812 0.02822 0.02825 0.02829 Eigenvalues --- 0.02832 0.02835 0.02837 0.02858 0.02866 Eigenvalues --- 0.02871 0.02882 0.10013 0.10707 0.15681 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16119 0.21159 0.22000 Eigenvalues --- 0.22000 0.22001 0.22112 0.23013 0.23451 Eigenvalues --- 0.23907 0.24903 0.24972 0.24999 0.25000 Eigenvalues --- 0.25031 0.25293 0.31917 0.31977 0.32137 Eigenvalues --- 0.33149 0.33180 0.33204 0.33249 0.33301 Eigenvalues --- 0.33345 0.33423 0.33517 0.33601 0.33707 Eigenvalues --- 0.33849 0.42913 0.46415 0.50149 0.50192 Eigenvalues --- 0.50256 0.50400 0.50661 0.51841 0.54353 Eigenvalues --- 0.55619 0.55699 0.55882 0.55997 0.56047 Eigenvalues --- 0.56474 0.56662 0.57066 0.58682 1.01498 RFO step: Lambda=-1.22820123D-03 EMin= 1.48593080D-02 Quartic linear search produced a step of -0.03190. Iteration 1 RMS(Cart)= 0.04029728 RMS(Int)= 0.00037288 Iteration 2 RMS(Cart)= 0.00105631 RMS(Int)= 0.00016523 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69592 0.00115 -0.00047 0.00336 0.00289 2.69881 R2 2.05396 0.00260 0.00103 0.00607 0.00710 2.06106 R3 2.06435 0.00240 0.00088 0.00575 0.00664 2.07099 R4 2.06433 0.00244 0.00090 0.00584 0.00674 2.07107 R5 2.56008 0.00213 0.00082 0.00273 0.00354 2.56362 R6 2.65479 -0.00219 -0.00173 -0.00065 -0.00239 2.65240 R7 2.66176 -0.00005 -0.00190 0.00337 0.00147 2.66323 R8 2.63360 -0.00112 -0.00149 0.00076 -0.00073 2.63287 R9 2.04230 0.00172 0.00083 0.00356 0.00439 2.04669 R10 2.66711 -0.00299 -0.00166 -0.00216 -0.00382 2.66329 R11 2.04857 0.00210 0.00078 0.00479 0.00558 2.05414 R12 2.67447 -0.00083 -0.00188 0.00202 0.00014 2.67460 R13 2.73524 0.00413 -0.00275 0.01230 0.00956 2.74480 R14 2.61936 -0.00269 -0.00123 -0.00229 -0.00351 2.61585 R15 2.04780 0.00141 0.00063 0.00297 0.00360 2.05140 R16 2.04603 0.00176 0.00087 0.00367 0.00453 2.05057 R17 2.55962 0.00111 -0.00010 0.00217 0.00207 2.56168 R18 2.05862 0.00002 0.00032 -0.00050 -0.00018 2.05844 R19 2.76398 0.00595 -0.00285 0.01622 0.01338 2.77735 R20 2.04982 -0.00058 0.00075 -0.00290 -0.00215 2.04767 R21 2.80751 0.00863 -0.00352 0.02254 0.01903 2.82654 R22 2.35396 -0.00875 -0.00046 -0.00759 -0.00805 2.34591 R23 2.65949 -0.00117 -0.00153 0.00091 -0.00063 2.65887 R24 2.66081 -0.00181 -0.00170 0.00006 -0.00164 2.65916 R25 2.63448 -0.00220 -0.00144 -0.00109 -0.00252 2.63196 R26 2.04464 0.00199 0.00075 0.00446 0.00522 2.04986 R27 2.64788 -0.00230 -0.00177 -0.00074 -0.00251 2.64536 R28 2.04695 0.00225 0.00081 0.00517 0.00598 2.05293 R29 2.64394 -0.00231 -0.00172 -0.00090 -0.00262 2.64132 R30 2.04760 0.00200 0.00077 0.00448 0.00526 2.05285 R31 2.64094 -0.00222 -0.00152 -0.00104 -0.00256 2.63837 R32 2.04642 0.00230 0.00084 0.00526 0.00610 2.05252 R33 2.04726 0.00105 0.00065 0.00191 0.00257 2.04983 A1 1.83953 0.00138 0.00082 0.00791 0.00874 1.84827 A2 1.94902 -0.00143 -0.00039 -0.00847 -0.00888 1.94013 A3 1.94933 -0.00156 -0.00045 -0.00913 -0.00960 1.93972 A4 1.90866 0.00031 -0.00053 0.00373 0.00321 1.91187 A5 1.90876 0.00034 -0.00047 0.00373 0.00327 1.91203 A6 1.90706 0.00102 0.00098 0.00280 0.00373 1.91079 A7 2.06527 0.00180 0.00001 0.00690 0.00691 2.07217 A8 2.17652 0.00016 0.00024 0.00021 0.00045 2.17697 A9 2.01360 0.00140 0.00137 0.00311 0.00448 2.01808 A10 2.09306 -0.00156 -0.00161 -0.00332 -0.00493 2.08813 A11 2.07829 0.00094 0.00111 0.00208 0.00319 2.08148 A12 2.11901 -0.00089 -0.00014 -0.00424 -0.00438 2.11464 A13 2.08588 -0.00005 -0.00097 0.00215 0.00119 2.08707 A14 2.13284 -0.00008 0.00007 -0.00080 -0.00073 2.13211 A15 2.07365 0.00014 -0.00082 0.00228 0.00147 2.07512 A16 2.07669 -0.00006 0.00075 -0.00148 -0.00073 2.07596 A17 2.04814 0.00010 -0.00073 0.00128 0.00055 2.04870 A18 2.07615 -0.00044 0.00004 -0.00162 -0.00158 2.07457 A19 2.15888 0.00034 0.00068 0.00036 0.00104 2.15992 A20 2.11719 -0.00036 0.00018 -0.00188 -0.00170 2.11549 A21 2.09656 0.00004 0.00094 -0.00154 -0.00061 2.09595 A22 2.06943 0.00032 -0.00112 0.00343 0.00232 2.07174 A23 2.09682 0.00096 0.00098 0.00267 0.00364 2.10046 A24 2.07866 -0.00138 -0.00017 -0.00729 -0.00746 2.07121 A25 2.10769 0.00043 -0.00081 0.00463 0.00382 2.11151 A26 2.23102 0.00161 0.00006 0.00709 0.00714 2.23816 A27 2.02325 -0.00092 -0.00031 -0.00367 -0.00399 2.01926 A28 2.02882 -0.00069 0.00023 -0.00327 -0.00305 2.02577 A29 2.10869 -0.00038 0.00330 -0.00708 -0.00374 2.10495 A30 2.09439 0.00179 -0.00125 0.01229 0.01108 2.10547 A31 2.08006 -0.00141 -0.00218 -0.00533 -0.00746 2.07260 A32 2.07041 0.00232 0.00231 0.00660 0.00775 2.07816 A33 2.12807 -0.00270 -0.00220 -0.00506 -0.00842 2.11966 A34 2.08257 0.00054 -0.00006 0.00382 0.00260 2.08517 A35 2.06508 -0.00074 0.00017 -0.00324 -0.00307 2.06201 A36 2.14894 0.00065 0.00035 0.00163 0.00199 2.15093 A37 2.06900 0.00009 -0.00056 0.00161 0.00106 2.07006 A38 2.10926 -0.00010 0.00030 -0.00058 -0.00029 2.10898 A39 2.06468 0.00027 0.00151 -0.00108 0.00044 2.06511 A40 2.10923 -0.00017 -0.00182 0.00166 -0.00016 2.10907 A41 2.09581 -0.00025 0.00005 -0.00131 -0.00127 2.09454 A42 2.08769 0.00068 0.00018 0.00367 0.00385 2.09154 A43 2.09969 -0.00043 -0.00022 -0.00236 -0.00258 2.09710 A44 2.08941 0.00047 -0.00022 0.00193 0.00171 2.09111 A45 2.09750 -0.00027 0.00008 -0.00113 -0.00105 2.09645 A46 2.09628 -0.00020 0.00013 -0.00080 -0.00066 2.09562 A47 2.09683 0.00013 0.00009 0.00010 0.00019 2.09702 A48 2.10064 -0.00052 -0.00038 -0.00222 -0.00260 2.09804 A49 2.08571 0.00038 0.00028 0.00213 0.00241 2.08812 A50 2.10598 -0.00033 0.00032 -0.00176 -0.00145 2.10453 A51 2.09889 0.00074 0.00118 0.00223 0.00341 2.10230 A52 2.07776 -0.00040 -0.00155 -0.00021 -0.00177 2.07600 D1 -3.13426 -0.00006 0.00014 -0.00321 -0.00307 -3.13733 D2 -1.06351 0.00038 -0.00021 0.00155 0.00129 -1.06222 D3 1.07789 -0.00047 0.00046 -0.00762 -0.00711 1.07078 D4 -0.00427 0.00003 -0.00003 0.00113 0.00110 -0.00317 D5 3.14031 -0.00001 0.00005 -0.00046 -0.00041 3.13990 D6 -3.14112 -0.00000 0.00004 -0.00007 -0.00003 -3.14115 D7 -0.00110 -0.00000 -0.00006 0.00003 -0.00002 -0.00113 D8 -0.00263 0.00004 -0.00004 0.00159 0.00155 -0.00109 D9 3.13738 0.00005 -0.00014 0.00169 0.00155 3.13893 D10 3.14148 0.00002 0.00004 0.00070 0.00074 -3.14097 D11 0.00335 -0.00003 0.00009 -0.00102 -0.00092 0.00243 D12 0.00271 -0.00002 0.00011 -0.00081 -0.00069 0.00202 D13 -3.13541 -0.00007 0.00016 -0.00253 -0.00236 -3.13777 D14 -0.00249 0.00001 -0.00004 0.00038 0.00033 -0.00215 D15 3.14083 -0.00000 -0.00016 0.00016 -0.00001 3.14083 D16 3.14065 0.00001 0.00005 0.00028 0.00033 3.14098 D17 0.00079 -0.00000 -0.00007 0.00006 -0.00001 0.00078 D18 0.00727 -0.00009 0.00005 -0.00300 -0.00296 0.00431 D19 -3.13995 0.00002 -0.00028 0.00115 0.00087 -3.13908 D20 -3.13606 -0.00008 0.00017 -0.00278 -0.00261 -3.13867 D21 -0.00009 0.00004 -0.00016 0.00138 0.00122 0.00113 D22 -0.00715 0.00011 0.00002 0.00379 0.00382 -0.00333 D23 3.12953 0.00015 -0.00025 0.00541 0.00517 3.13469 D24 3.14036 -0.00000 0.00037 -0.00057 -0.00021 3.14015 D25 -0.00615 0.00004 0.00010 0.00104 0.00114 -0.00501 D26 3.10920 -0.00013 -0.00065 -0.00347 -0.00412 3.10508 D27 -0.04751 0.00032 0.00141 0.00887 0.01028 -0.03723 D28 -0.03840 -0.00001 -0.00101 0.00097 -0.00003 -0.03843 D29 3.08808 0.00044 0.00105 0.01331 0.01437 3.10244 D30 0.00233 -0.00007 -0.00011 -0.00197 -0.00208 0.00025 D31 3.14040 -0.00002 -0.00015 -0.00025 -0.00040 3.14000 D32 -3.13442 -0.00010 0.00015 -0.00355 -0.00340 -3.13782 D33 0.00365 -0.00005 0.00010 -0.00182 -0.00172 0.00193 D34 3.12621 -0.00011 0.00002 -0.00344 -0.00346 3.12275 D35 -0.00585 0.00018 -0.00353 0.01058 0.00709 0.00123 D36 -0.00023 -0.00056 -0.00205 -0.01581 -0.01789 -0.01812 D37 -3.13229 -0.00027 -0.00560 -0.00179 -0.00735 -3.13964 D38 3.09701 -0.00109 -0.00300 -0.03450 -0.03741 3.05960 D39 -0.11520 0.00154 0.00009 0.05448 0.05440 -0.06079 D40 -0.05404 -0.00135 0.00048 -0.04830 -0.04765 -0.10169 D41 3.01694 0.00128 0.00357 0.04067 0.04416 3.06110 D42 2.80480 0.00125 0.00165 0.04444 0.04620 2.85100 D43 -0.35656 0.00120 0.00030 0.04442 0.04484 -0.31172 D44 -0.26806 -0.00117 -0.00139 -0.04179 -0.04331 -0.31137 D45 2.85377 -0.00122 -0.00274 -0.04181 -0.04467 2.80910 D46 3.13128 0.00017 -0.00009 0.00569 0.00561 3.13689 D47 -0.01613 0.00013 -0.00053 0.00487 0.00436 -0.01177 D48 0.00853 0.00021 0.00117 0.00571 0.00689 0.01542 D49 -3.13888 0.00017 0.00073 0.00489 0.00564 -3.13324 D50 -3.12069 -0.00013 -0.00020 -0.00433 -0.00453 -3.12523 D51 -0.01520 0.00006 -0.00143 0.00395 0.00255 -0.01264 D52 0.00109 -0.00019 -0.00153 -0.00441 -0.00595 -0.00485 D53 3.10659 0.00000 -0.00276 0.00388 0.00114 3.10773 D54 -0.00833 -0.00014 -0.00022 -0.00454 -0.00475 -0.01308 D55 3.13512 -0.00013 -0.00011 -0.00414 -0.00426 3.13086 D56 3.13923 -0.00010 0.00020 -0.00369 -0.00347 3.13576 D57 -0.00051 -0.00009 0.00030 -0.00330 -0.00298 -0.00349 D58 -0.00159 0.00005 -0.00041 0.00196 0.00155 -0.00004 D59 3.13878 0.00014 0.00047 0.00395 0.00442 -3.13999 D60 3.13813 0.00003 -0.00052 0.00157 0.00106 3.13919 D61 -0.00468 0.00013 0.00036 0.00356 0.00393 -0.00075 D62 0.01115 -0.00002 0.00004 -0.00066 -0.00062 0.01053 D63 -3.13306 0.00007 0.00118 0.00083 0.00201 -3.13105 D64 -3.12923 -0.00012 -0.00084 -0.00265 -0.00349 -3.13272 D65 0.00975 -0.00002 0.00030 -0.00116 -0.00086 0.00890 D66 -0.01092 0.00010 0.00096 0.00195 0.00290 -0.00802 D67 -3.11685 -0.00011 0.00206 -0.00628 -0.00419 -3.12104 D68 3.13326 0.00001 -0.00018 0.00048 0.00029 3.13355 D69 0.02734 -0.00020 0.00092 -0.00775 -0.00680 0.02053 Item Value Threshold Converged? Maximum Force 0.008753 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.123985 0.001800 NO RMS Displacement 0.039678 0.001200 NO Predicted change in Energy=-6.405601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079056 -0.042018 -0.145613 2 8 0 -0.075364 0.023381 1.281034 3 6 0 1.115420 0.017376 1.930946 4 6 0 2.368778 -0.052848 1.303066 5 6 0 3.522636 -0.051847 2.083945 6 6 0 3.476387 0.020161 3.490698 7 6 0 2.199452 0.087318 4.097420 8 6 0 1.042964 0.086262 3.336716 9 1 0 0.065781 0.136401 3.805831 10 1 0 2.112444 0.137633 5.178310 11 6 0 4.724144 0.019394 4.234215 12 6 0 4.902352 0.120143 5.574253 13 6 0 6.251789 0.077112 6.154960 14 6 0 6.417699 0.297350 7.625066 15 6 0 7.631312 -0.091240 8.221577 16 6 0 7.847846 0.093082 9.585010 17 6 0 6.857590 0.685745 10.377330 18 6 0 5.652849 1.091183 9.796073 19 6 0 5.431448 0.894737 8.431641 20 1 0 4.497363 1.234299 7.997125 21 1 0 4.884007 1.560611 10.402897 22 1 0 7.025185 0.831728 11.440674 23 1 0 8.787173 -0.222096 10.030562 24 1 0 8.391414 -0.544089 7.594017 25 8 0 7.254745 -0.115410 5.449201 26 1 0 4.051757 0.215263 6.238769 27 1 0 5.629971 -0.074842 3.636612 28 1 0 4.490147 -0.107160 1.591559 29 1 0 2.453015 -0.109082 0.224748 30 1 0 -1.128155 -0.019613 -0.443002 31 1 0 0.444180 0.816194 -0.582349 32 1 0 0.382829 -0.970618 -0.499878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428150 0.000000 3 C 2.396330 1.356609 0.000000 4 C 2.844412 2.445429 1.403592 0.000000 5 C 4.235942 3.687266 2.413066 1.393256 0.000000 6 C 5.086040 4.183008 2.829664 2.453133 1.409354 7 C 4.817848 3.620898 2.423556 2.802986 2.413352 8 C 3.660874 2.341033 1.409320 2.431638 2.781597 9 H 3.958121 2.531264 2.152000 3.406383 3.866546 10 H 5.760130 4.470829 3.399101 3.888381 3.405824 11 C 6.500569 5.635297 4.281114 3.760931 2.464216 12 C 7.586671 6.574096 5.255958 4.969101 3.757053 13 C 8.932582 7.986921 6.650425 6.215750 4.902864 14 C 10.134420 9.081942 7.785599 7.515590 6.261578 15 C 11.378140 10.371940 9.057632 8.692615 7.386021 16 C 12.551456 11.477723 10.193919 9.931369 8.659932 17 C 12.624541 11.456316 10.235264 10.150725 8.969181 18 C 11.531522 10.317874 9.143388 9.177424 8.082156 19 C 10.237796 9.067272 7.852191 7.816294 6.695733 20 H 9.427449 8.214745 7.051026 7.141293 6.129435 21 H 11.767391 10.496038 9.399881 9.577920 8.582442 22 H 13.618947 12.421333 11.226015 11.190876 10.029802 23 H 13.498036 12.456286 11.158715 10.834834 9.533785 24 H 11.484895 10.576488 9.237191 8.722931 7.369409 25 O 9.224531 8.433468 7.077221 6.408356 5.025697 26 H 7.608557 6.453610 5.217142 5.221635 4.196890 27 H 6.848306 6.173268 4.826901 4.010150 2.617664 28 H 4.888724 4.577921 3.394036 2.141585 1.087006 29 H 2.559892 2.743353 2.171696 1.083063 2.145688 30 H 1.090666 2.020524 3.266593 3.908759 5.293048 31 H 1.095920 2.090616 2.721273 2.830919 4.164074 32 H 1.095965 2.090364 2.724285 2.834943 4.168773 6 7 8 9 10 6 C 0.000000 7 C 1.415339 0.000000 8 C 2.439186 1.384246 0.000000 9 H 3.427106 2.154063 1.085113 0.000000 10 H 2.173056 1.085553 2.130234 2.464250 0.000000 11 C 1.452486 2.529307 3.789599 4.679482 2.779617 12 C 2.526771 3.080224 4.461232 5.149757 2.817917 13 C 3.847648 4.544779 5.922368 6.617297 4.253432 14 C 5.081452 5.502910 6.879120 7.413456 4.954528 15 C 6.297383 6.822438 8.203640 8.762871 6.306486 16 C 7.500374 7.875153 9.238379 9.693365 7.232968 17 C 7.700730 7.841788 9.150929 9.466522 7.060216 18 C 6.755874 6.738572 7.999013 8.246814 5.896394 19 C 5.385171 5.466553 6.772791 7.124856 4.708838 20 H 4.777490 4.669440 5.913568 6.197681 3.851784 21 H 7.220310 7.009741 8.176689 8.292464 6.082988 22 H 8.743839 8.818459 10.100338 10.354111 7.989618 23 H 8.428105 8.871075 10.240871 10.720936 8.259888 24 H 6.427526 7.138996 8.515966 9.172218 6.762089 25 O 4.257946 5.236831 6.564259 7.378705 5.155644 26 H 2.814429 2.834216 4.182271 4.670483 2.211681 27 H 2.160611 3.465127 4.599623 5.570770 3.846423 28 H 2.156537 3.400654 3.868599 4.953518 4.310241 29 H 3.424970 3.885930 3.422096 4.310835 4.971381 30 H 6.056186 5.630261 4.360187 4.416153 6.490405 31 H 5.139811 5.050988 4.031180 4.456617 6.035623 32 H 5.145526 5.055145 4.033884 4.457033 6.038344 11 12 13 14 15 11 C 0.000000 12 C 1.355584 0.000000 13 C 2.454851 1.469713 0.000000 14 C 3.800429 2.556075 1.495742 0.000000 15 C 4.935882 3.807918 2.490448 1.407012 0.000000 16 C 6.196285 4.976228 3.783239 2.434836 1.392771 17 C 6.537085 5.216552 4.308809 2.814127 2.418599 18 C 5.739816 4.396582 3.826849 2.434839 2.791322 19 C 4.345675 3.007425 2.554358 1.407169 2.419851 20 H 3.960671 2.697345 2.794757 2.168869 3.410142 21 H 6.360310 5.038957 4.702825 3.415316 3.877428 22 H 7.608398 6.279146 5.395031 3.900443 3.403210 23 H 7.082666 5.921795 4.640903 3.416231 2.150712 24 H 5.005462 4.085855 2.652314 2.145817 1.084739 25 O 2.810392 2.367462 1.241403 2.367574 2.797938 26 H 2.123371 1.083578 2.205958 2.743400 4.103497 27 H 1.089281 2.078918 2.598427 4.082500 5.002753 28 H 2.656013 4.010415 4.895097 6.346834 7.336506 29 H 4.609811 5.888038 7.045053 8.405273 9.527033 30 H 7.491815 8.520205 9.899800 11.051431 12.321053 31 H 6.492478 7.633055 8.925576 10.164340 11.401203 32 H 6.499137 7.649242 8.934725 10.200104 11.374427 16 17 18 19 20 16 C 0.000000 17 C 1.399867 0.000000 18 C 2.420489 1.397727 0.000000 19 C 2.794976 2.421418 1.396168 0.000000 20 H 3.879367 3.396609 2.142858 1.084721 0.000000 21 H 3.406893 2.158952 1.086146 2.151494 2.458396 22 H 2.160059 1.086324 2.157623 3.405620 4.290684 23 H 1.086365 2.160489 3.406417 3.881334 4.965724 24 H 2.159978 3.407629 3.875939 3.396061 4.299859 25 O 4.183319 5.008596 4.787195 3.638648 3.989585 26 H 5.061872 5.022125 3.998143 2.678417 2.080581 27 H 6.350638 6.893679 6.268900 4.896100 4.691559 28 H 8.672341 9.133633 8.372691 6.976860 6.544528 29 H 10.805534 11.095357 10.163161 8.788163 8.148244 30 H 13.458913 13.466597 12.331040 11.073560 10.220299 31 H 12.598109 12.698953 11.615400 10.301992 9.497921 32 H 12.592176 12.766351 11.748649 10.427854 9.694850 21 22 23 24 25 21 H 0.000000 22 H 2.488553 0.000000 23 H 4.307131 2.490695 0.000000 24 H 4.962002 4.307693 2.489389 0.000000 25 O 5.741824 6.070215 4.832037 2.464958 0.000000 26 H 4.454499 6.023381 6.082198 4.609331 3.315403 27 H 7.000984 7.979465 7.132475 4.848382 2.434546 28 H 8.976428 10.213373 9.470714 7.172189 4.745996 29 H 10.596806 12.148533 11.674258 9.474172 7.095883 30 H 12.501069 14.436880 14.423948 12.469601 10.246963 31 H 11.871894 13.706311 13.539478 11.483112 9.145014 32 H 12.063922 13.782094 13.493830 11.394318 9.129411 26 27 28 29 30 26 H 0.000000 27 H 3.057146 0.000000 28 H 4.678964 2.341471 0.000000 29 H 6.231342 4.662085 2.453178 0.000000 30 H 8.457702 7.894212 5.975988 3.643992 0.000000 31 H 7.739728 6.744332 4.684902 2.354349 1.786122 32 H 7.763808 6.741325 4.689321 2.356480 1.786258 31 32 31 H 0.000000 32 H 1.789766 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.719183 -0.157945 0.051067 2 8 0 -5.591463 -1.017271 -0.120457 3 6 0 -4.347349 -0.479155 -0.065677 4 6 0 -4.072987 0.880907 0.146522 5 6 0 -2.748243 1.311030 0.181274 6 6 0 -1.666625 0.423405 0.012440 7 6 0 -1.972285 -0.941704 -0.202582 8 6 0 -3.282776 -1.385850 -0.241095 9 1 0 -3.512949 -2.433106 -0.407662 10 1 0 -1.173122 -1.662559 -0.344465 11 6 0 -0.313557 0.948923 0.064900 12 6 0 0.855004 0.268881 -0.033164 13 6 0 2.140686 0.979037 0.019315 14 6 0 3.409310 0.186689 0.014640 15 6 0 4.608524 0.855690 -0.291961 16 6 0 5.822784 0.173664 -0.306910 17 6 0 5.862888 -1.191378 0.000787 18 6 0 4.681883 -1.866158 0.322565 19 6 0 3.463304 -1.184730 0.325156 20 1 0 2.561451 -1.722886 0.596579 21 1 0 4.706869 -2.923003 0.571900 22 1 0 6.809203 -1.724758 -0.008874 23 1 0 6.737627 0.704132 -0.555616 24 1 0 4.562575 1.914560 -0.522920 25 8 0 2.194220 2.217288 0.089669 26 1 0 0.858495 -0.805983 -0.170263 27 1 0 -0.230359 2.026638 0.199595 28 1 0 -2.542563 2.365725 0.345274 29 1 0 -4.872094 1.599344 0.281811 30 1 0 -7.597974 -0.799304 -0.025991 31 1 0 -6.702761 0.324750 1.034823 32 1 0 -6.754717 0.608469 -0.731547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5577091 0.1303341 0.1208735 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.6836367871 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.19D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000987 -0.000072 -0.000136 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19248267. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 2524 168. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2530 58. Error on total polarization charges = 0.01013 SCF Done: E(RB3LYP) = -768.572490660 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000730138 -0.000098511 -0.000221657 2 8 -0.000346535 0.000096800 0.000516663 3 6 0.000432315 -0.000061147 -0.000732124 4 6 -0.000531954 0.000057783 0.001553175 5 6 -0.000244495 0.000056200 0.001342277 6 6 -0.001554986 0.000069421 -0.002079215 7 6 -0.000343363 0.000001905 -0.000923879 8 6 0.001800935 -0.000059697 0.000286634 9 1 -0.000324792 0.000022320 -0.000102638 10 1 0.000093385 0.000072391 0.000150501 11 6 0.000946466 -0.000266660 0.001891504 12 6 -0.002869788 -0.001049721 -0.002544429 13 6 0.006250375 0.003675968 -0.005618365 14 6 -0.000086685 -0.000446588 0.005058212 15 6 -0.001092638 0.000252660 -0.000080363 16 6 -0.000702669 0.000396866 -0.000535227 17 6 -0.000311882 -0.000183554 -0.001120885 18 6 0.000928646 -0.000475920 -0.000584463 19 6 0.001074715 -0.000720466 -0.000613224 20 1 -0.000274025 -0.000105449 0.000123887 21 1 0.000059854 0.000115897 0.000129996 22 1 0.000041055 0.000043139 0.000108501 23 1 -0.000019706 -0.000024313 0.000184199 24 1 0.000270209 0.000014999 -0.000021828 25 8 -0.003715078 -0.001283150 0.003439007 26 1 -0.000094113 -0.000220861 0.000673904 27 1 -0.000004559 0.000090648 -0.000097486 28 1 0.000020846 -0.000004782 -0.000132951 29 1 -0.000041589 0.000017980 -0.000230234 30 1 0.000097589 -0.000004041 0.000333841 31 1 -0.000099568 0.000102042 -0.000073294 32 1 -0.000088103 -0.000082158 -0.000080040 ------------------------------------------------------------------- Cartesian Forces: Max 0.006250375 RMS 0.001381226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004757636 RMS 0.000653434 Search for a local minimum. Step number 4 out of a maximum of 164 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 DE= -5.34D-04 DEPred=-6.41D-04 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2460D-01 Trust test= 8.33D-01 RLast= 1.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01485 0.02026 0.02499 0.02554 0.02650 Eigenvalues --- 0.02660 0.02697 0.02720 0.02756 0.02772 Eigenvalues --- 0.02779 0.02789 0.02799 0.02807 0.02809 Eigenvalues --- 0.02811 0.02812 0.02822 0.02824 0.02831 Eigenvalues --- 0.02834 0.02836 0.02856 0.02865 0.02871 Eigenvalues --- 0.02880 0.04127 0.10185 0.10691 0.15214 Eigenvalues --- 0.15795 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16184 0.20964 0.21970 Eigenvalues --- 0.22000 0.22001 0.22100 0.22817 0.23400 Eigenvalues --- 0.23906 0.24898 0.24965 0.24998 0.24999 Eigenvalues --- 0.25071 0.25859 0.31535 0.31921 0.32080 Eigenvalues --- 0.32681 0.33150 0.33187 0.33222 0.33266 Eigenvalues --- 0.33302 0.33462 0.33473 0.33519 0.33688 Eigenvalues --- 0.33848 0.39126 0.43388 0.50033 0.50160 Eigenvalues --- 0.50232 0.50375 0.50559 0.51848 0.54357 Eigenvalues --- 0.55580 0.55696 0.55795 0.56046 0.56104 Eigenvalues --- 0.56546 0.56661 0.57066 0.58250 0.98130 RFO step: Lambda=-2.72240795D-04 EMin= 1.48529382D-02 Quartic linear search produced a step of -0.13181. Iteration 1 RMS(Cart)= 0.01657578 RMS(Int)= 0.00006867 Iteration 2 RMS(Cart)= 0.00023856 RMS(Int)= 0.00001478 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69881 0.00004 -0.00038 0.00118 0.00080 2.69961 R2 2.06106 -0.00019 -0.00094 0.00195 0.00101 2.06207 R3 2.07099 0.00006 -0.00087 0.00248 0.00160 2.07259 R4 2.07107 0.00006 -0.00089 0.00250 0.00161 2.07268 R5 2.56362 -0.00049 -0.00047 0.00039 -0.00007 2.56355 R6 2.65240 -0.00126 0.00031 -0.00253 -0.00222 2.65019 R7 2.66323 -0.00054 -0.00019 0.00003 -0.00017 2.66306 R8 2.63287 -0.00067 0.00010 -0.00105 -0.00095 2.63192 R9 2.04669 0.00023 -0.00058 0.00210 0.00153 2.04822 R10 2.66329 -0.00174 0.00050 -0.00379 -0.00329 2.66000 R11 2.05414 0.00008 -0.00074 0.00215 0.00141 2.05555 R12 2.67460 -0.00087 -0.00002 -0.00094 -0.00096 2.67365 R13 2.74480 0.00055 -0.00126 0.00487 0.00361 2.74841 R14 2.61585 -0.00138 0.00046 -0.00315 -0.00269 2.61316 R15 2.05140 0.00015 -0.00047 0.00160 0.00112 2.05252 R16 2.05057 0.00025 -0.00060 0.00222 0.00163 2.05219 R17 2.56168 -0.00146 -0.00027 -0.00144 -0.00171 2.55997 R18 2.05844 0.00004 0.00002 -0.00000 0.00002 2.05846 R19 2.77735 0.00237 -0.00176 0.00938 0.00762 2.78497 R20 2.04767 0.00047 0.00028 0.00038 0.00066 2.04833 R21 2.82654 0.00242 -0.00251 0.01167 0.00916 2.83570 R22 2.34591 -0.00476 0.00106 -0.00697 -0.00591 2.34000 R23 2.65887 -0.00125 0.00008 -0.00189 -0.00180 2.65706 R24 2.65916 -0.00172 0.00022 -0.00300 -0.00278 2.65638 R25 2.63196 -0.00097 0.00033 -0.00212 -0.00179 2.63016 R26 2.04986 0.00020 -0.00069 0.00230 0.00161 2.05147 R27 2.64536 -0.00102 0.00033 -0.00214 -0.00181 2.64355 R28 2.05293 0.00007 -0.00079 0.00226 0.00148 2.05441 R29 2.64132 -0.00107 0.00034 -0.00228 -0.00193 2.63939 R30 2.05285 0.00012 -0.00069 0.00214 0.00145 2.05430 R31 2.63837 -0.00083 0.00034 -0.00194 -0.00160 2.63677 R32 2.05252 0.00008 -0.00080 0.00234 0.00154 2.05406 R33 2.04983 0.00015 -0.00034 0.00126 0.00093 2.05075 A1 1.84827 -0.00057 -0.00115 -0.00049 -0.00164 1.84663 A2 1.94013 0.00017 0.00117 -0.00197 -0.00080 1.93934 A3 1.93972 0.00021 0.00127 -0.00203 -0.00076 1.93896 A4 1.91187 0.00004 -0.00042 0.00098 0.00056 1.91243 A5 1.91203 0.00003 -0.00043 0.00098 0.00055 1.91258 A6 1.91079 0.00010 -0.00049 0.00248 0.00200 1.91279 A7 2.07217 -0.00085 -0.00091 -0.00045 -0.00136 2.07082 A8 2.17697 0.00004 -0.00006 0.00022 0.00016 2.17713 A9 2.01808 0.00018 -0.00059 0.00202 0.00143 2.01951 A10 2.08813 -0.00022 0.00065 -0.00223 -0.00158 2.08655 A11 2.08148 0.00021 -0.00042 0.00188 0.00146 2.08294 A12 2.11464 -0.00017 0.00058 -0.00234 -0.00176 2.11288 A13 2.08707 -0.00004 -0.00016 0.00046 0.00030 2.08737 A14 2.13211 -0.00025 0.00010 -0.00129 -0.00120 2.13091 A15 2.07512 0.00001 -0.00019 0.00053 0.00034 2.07546 A16 2.07596 0.00024 0.00010 0.00076 0.00086 2.07681 A17 2.04870 0.00036 -0.00007 0.00134 0.00127 2.04997 A18 2.07457 0.00010 0.00021 -0.00019 0.00002 2.07458 A19 2.15992 -0.00045 -0.00014 -0.00115 -0.00129 2.15863 A20 2.11549 -0.00014 0.00022 -0.00117 -0.00095 2.11454 A21 2.09595 -0.00003 0.00008 -0.00061 -0.00053 2.09542 A22 2.07174 0.00018 -0.00031 0.00179 0.00148 2.07322 A23 2.10046 0.00005 -0.00048 0.00148 0.00100 2.10146 A24 2.07121 -0.00026 0.00098 -0.00412 -0.00313 2.06807 A25 2.11151 0.00021 -0.00050 0.00264 0.00213 2.11365 A26 2.23816 -0.00021 -0.00094 0.00192 0.00098 2.23914 A27 2.01926 0.00002 0.00053 -0.00145 -0.00092 2.01833 A28 2.02577 0.00019 0.00040 -0.00047 -0.00007 2.02570 A29 2.10495 -0.00003 0.00049 -0.00172 -0.00123 2.10372 A30 2.10547 0.00049 -0.00146 0.00660 0.00514 2.11060 A31 2.07260 -0.00046 0.00098 -0.00499 -0.00401 2.06859 A32 2.07816 -0.00040 -0.00102 0.00093 -0.00020 2.07797 A33 2.11966 0.00083 0.00111 0.00014 0.00114 2.12080 A34 2.08517 -0.00040 -0.00034 -0.00051 -0.00096 2.08422 A35 2.06201 -0.00058 0.00040 -0.00295 -0.00254 2.05947 A36 2.15093 -0.00000 -0.00026 0.00061 0.00035 2.15127 A37 2.07006 0.00058 -0.00014 0.00231 0.00217 2.07223 A38 2.10898 -0.00021 0.00004 -0.00088 -0.00084 2.10814 A39 2.06511 0.00025 -0.00006 0.00114 0.00108 2.06620 A40 2.10907 -0.00004 0.00002 -0.00024 -0.00023 2.10885 A41 2.09454 -0.00014 0.00017 -0.00089 -0.00073 2.09381 A42 2.09154 0.00024 -0.00051 0.00250 0.00199 2.09353 A43 2.09710 -0.00010 0.00034 -0.00161 -0.00127 2.09584 A44 2.09111 0.00006 -0.00023 0.00103 0.00081 2.09192 A45 2.09645 -0.00004 0.00014 -0.00064 -0.00050 2.09596 A46 2.09562 -0.00002 0.00009 -0.00040 -0.00031 2.09531 A47 2.09702 0.00007 -0.00002 0.00038 0.00036 2.09738 A48 2.09804 -0.00017 0.00034 -0.00179 -0.00145 2.09660 A49 2.08812 0.00010 -0.00032 0.00141 0.00109 2.08921 A50 2.10453 -0.00036 0.00019 -0.00196 -0.00177 2.10276 A51 2.10230 0.00034 -0.00045 0.00266 0.00221 2.10452 A52 2.07600 0.00002 0.00023 -0.00063 -0.00040 2.07560 D1 -3.13733 -0.00002 0.00040 -0.00259 -0.00219 -3.13952 D2 -1.06222 -0.00022 -0.00017 -0.00276 -0.00293 -1.06515 D3 1.07078 0.00017 0.00094 -0.00239 -0.00146 1.06932 D4 -0.00317 0.00003 -0.00014 0.00163 0.00149 -0.00168 D5 3.13990 0.00003 0.00005 0.00125 0.00130 3.14120 D6 -3.14115 0.00002 0.00000 0.00047 0.00047 -3.14067 D7 -0.00113 0.00003 0.00000 0.00078 0.00078 -0.00034 D8 -0.00109 0.00001 -0.00020 0.00087 0.00067 -0.00042 D9 3.13893 0.00002 -0.00020 0.00118 0.00098 3.13991 D10 -3.14097 -0.00002 -0.00010 -0.00046 -0.00056 -3.14152 D11 0.00243 -0.00003 0.00012 -0.00119 -0.00107 0.00136 D12 0.00202 -0.00002 0.00009 -0.00082 -0.00073 0.00129 D13 -3.13777 -0.00002 0.00031 -0.00155 -0.00124 -3.13901 D14 -0.00215 0.00002 -0.00004 0.00059 0.00054 -0.00161 D15 3.14083 -0.00000 0.00000 -0.00001 -0.00000 3.14082 D16 3.14098 0.00001 -0.00004 0.00028 0.00024 3.14122 D17 0.00078 -0.00001 0.00000 -0.00031 -0.00031 0.00047 D18 0.00431 -0.00003 0.00039 -0.00202 -0.00163 0.00268 D19 -3.13908 -0.00002 -0.00012 -0.00013 -0.00025 -3.13932 D20 -3.13867 -0.00001 0.00034 -0.00142 -0.00108 -3.13975 D21 0.00113 -0.00000 -0.00016 0.00046 0.00030 0.00143 D22 -0.00333 0.00002 -0.00050 0.00205 0.00155 -0.00178 D23 3.13469 0.00005 -0.00068 0.00336 0.00268 3.13737 D24 3.14015 0.00001 0.00003 0.00007 0.00009 3.14025 D25 -0.00501 0.00003 -0.00015 0.00137 0.00122 -0.00379 D26 3.10508 0.00005 0.00054 0.00027 0.00082 3.10589 D27 -0.03723 0.00016 -0.00135 0.00848 0.00713 -0.03011 D28 -0.03843 0.00007 0.00000 0.00229 0.00229 -0.03614 D29 3.10244 0.00018 -0.00189 0.01050 0.00860 3.11105 D30 0.00025 0.00000 0.00027 -0.00068 -0.00041 -0.00016 D31 3.14000 0.00001 0.00005 0.00006 0.00011 3.14011 D32 -3.13782 -0.00002 0.00045 -0.00197 -0.00152 -3.13934 D33 0.00193 -0.00002 0.00023 -0.00123 -0.00100 0.00093 D34 3.12275 0.00014 0.00046 0.00305 0.00350 3.12625 D35 0.00123 0.00023 -0.00093 0.01008 0.00915 0.01038 D36 -0.01812 0.00004 0.00236 -0.00519 -0.00283 -0.02095 D37 -3.13964 0.00012 0.00097 0.00185 0.00282 -3.13682 D38 3.05960 0.00094 0.00493 0.01883 0.02375 3.08335 D39 -0.06079 -0.00093 -0.00717 -0.01201 -0.01918 -0.07997 D40 -0.10169 0.00086 0.00628 0.01206 0.01833 -0.08335 D41 3.06110 -0.00100 -0.00582 -0.01878 -0.02459 3.03651 D42 2.85100 -0.00068 -0.00609 -0.00643 -0.01252 2.83847 D43 -0.31172 -0.00071 -0.00591 -0.00773 -0.01365 -0.32537 D44 -0.31137 0.00116 0.00571 0.02380 0.02952 -0.28185 D45 2.80910 0.00113 0.00589 0.02250 0.02839 2.83749 D46 3.13689 -0.00011 -0.00074 -0.00144 -0.00218 3.13472 D47 -0.01177 -0.00000 -0.00057 0.00157 0.00100 -0.01077 D48 0.01542 -0.00008 -0.00091 -0.00017 -0.00108 0.01434 D49 -3.13324 0.00003 -0.00074 0.00283 0.00209 -3.13115 D50 -3.12523 0.00014 0.00060 0.00259 0.00319 -3.12204 D51 -0.01264 0.00014 -0.00034 0.00554 0.00521 -0.00744 D52 -0.00485 0.00010 0.00078 0.00122 0.00200 -0.00285 D53 3.10773 0.00010 -0.00015 0.00417 0.00402 3.11175 D54 -0.01308 0.00003 0.00063 -0.00090 -0.00027 -0.01335 D55 3.13086 0.00002 0.00056 -0.00085 -0.00029 3.13057 D56 3.13576 -0.00009 0.00046 -0.00399 -0.00353 3.13223 D57 -0.00349 -0.00009 0.00039 -0.00394 -0.00355 -0.00703 D58 -0.00004 0.00001 -0.00020 0.00097 0.00076 0.00072 D59 -3.13999 0.00003 -0.00058 0.00233 0.00175 -3.13823 D60 3.13919 0.00002 -0.00014 0.00092 0.00078 3.13998 D61 -0.00075 0.00003 -0.00052 0.00229 0.00178 0.00103 D62 0.01053 0.00001 0.00008 0.00008 0.00016 0.01069 D63 -3.13105 0.00002 -0.00027 0.00112 0.00085 -3.13019 D64 -3.13272 -0.00001 0.00046 -0.00129 -0.00083 -3.13355 D65 0.00890 0.00000 0.00011 -0.00025 -0.00014 0.00876 D66 -0.00802 -0.00007 -0.00038 -0.00118 -0.00156 -0.00958 D67 -3.12104 -0.00007 0.00055 -0.00414 -0.00359 -3.12462 D68 3.13355 -0.00008 -0.00004 -0.00221 -0.00224 3.13131 D69 0.02053 -0.00008 0.00090 -0.00517 -0.00427 0.01626 Item Value Threshold Converged? Maximum Force 0.004758 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.061093 0.001800 NO RMS Displacement 0.016515 0.001200 NO Predicted change in Energy=-1.483602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077089 -0.060721 -0.149955 2 8 0 -0.076670 0.020772 1.276289 3 6 0 1.113361 0.018587 1.927522 4 6 0 2.366288 -0.060560 1.302472 5 6 0 3.519879 -0.055056 2.082827 6 6 0 3.472436 0.029672 3.487087 7 6 0 2.196336 0.107111 4.093159 8 6 0 1.041558 0.101747 3.332465 9 1 0 0.062443 0.159850 3.798615 10 1 0 2.110337 0.169962 5.174071 11 6 0 4.721061 0.032680 4.232870 12 6 0 4.899281 0.144098 5.571145 13 6 0 6.253308 0.107237 6.151811 14 6 0 6.418373 0.309230 7.629554 15 6 0 7.631037 -0.089652 8.218908 16 6 0 7.849268 0.078350 9.583210 17 6 0 6.861667 0.664693 10.381828 18 6 0 5.658117 1.079322 9.807080 19 6 0 5.433980 0.898466 8.441805 20 1 0 4.498151 1.242599 8.013457 21 1 0 4.892006 1.545074 10.421598 22 1 0 7.031252 0.799727 11.447085 23 1 0 8.788021 -0.244340 10.026494 24 1 0 8.391170 -0.535058 7.584618 25 8 0 7.251914 -0.108752 5.452194 26 1 0 4.051636 0.238242 6.240125 27 1 0 5.627079 -0.062184 3.635637 28 1 0 4.487986 -0.117471 1.590812 29 1 0 2.449921 -0.126953 0.223874 30 1 0 -1.126482 -0.040850 -0.448453 31 1 0 0.447671 0.793531 -0.594680 32 1 0 0.384808 -0.994844 -0.492112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428571 0.000000 3 C 2.395699 1.356570 0.000000 4 C 2.842470 2.444451 1.402419 0.000000 5 C 4.233619 3.686654 2.412649 1.392752 0.000000 6 C 5.082851 4.181370 2.828003 2.450357 1.407613 7 C 4.816705 3.620603 2.422943 2.800881 2.412364 8 C 3.661287 2.341976 1.409232 2.429429 2.779974 9 H 3.957187 2.529985 2.150668 3.403970 3.865744 10 H 5.760495 4.471908 3.399552 3.886892 3.404883 11 C 6.499240 5.635577 4.281393 3.760437 2.464390 12 C 7.585328 6.574274 5.255942 4.967848 3.756431 13 C 8.933890 7.990420 6.653686 6.217168 4.904549 14 C 10.141432 9.090256 7.793638 7.522507 6.268983 15 C 11.377782 10.374049 9.059434 8.692268 7.386088 16 C 12.553127 11.481670 10.197332 9.932422 8.661244 17 C 12.632934 11.465862 10.243816 10.157221 8.975466 18 C 11.547070 10.333571 9.157914 9.190421 8.094625 19 C 10.252330 9.081973 7.866245 7.829467 6.708918 20 H 9.448427 8.234761 7.070616 7.161033 6.149252 21 H 11.791023 10.518931 9.421128 9.597697 8.601061 22 H 13.629389 12.432796 11.236267 11.198892 10.037416 23 H 13.497556 12.458696 11.160774 10.834251 9.533676 24 H 11.478677 10.573943 9.234487 8.717207 7.364073 25 O 9.225003 8.435823 7.079645 6.410294 5.028280 26 H 7.613730 6.459866 5.223050 5.225907 4.201418 27 H 6.846038 6.173018 4.826782 4.009541 2.617548 28 H 4.886041 4.577567 3.394110 2.141958 1.087753 29 H 2.555370 2.740997 2.170252 1.083871 2.146086 30 H 1.091202 2.020059 3.265836 3.907118 5.291149 31 H 1.096768 2.091080 2.721247 2.830150 4.162644 32 H 1.096816 2.090856 2.722584 2.831904 4.164395 6 7 8 9 10 6 C 0.000000 7 C 1.414832 0.000000 8 C 2.436857 1.382822 0.000000 9 H 3.426667 2.154771 1.085973 0.000000 10 H 2.172766 1.086148 2.130365 2.466951 0.000000 11 C 1.454396 2.529683 3.788699 4.680542 2.778595 12 C 2.528296 3.080864 4.460438 5.151418 2.817188 13 C 3.852275 4.549403 5.925461 6.623225 4.257244 14 C 5.090848 5.511128 6.886085 7.422685 4.960642 15 C 6.300661 6.826162 8.205802 8.768401 6.310037 16 C 7.504782 7.880173 9.242147 9.700661 7.237696 17 C 7.708930 7.850068 9.158826 9.477500 7.066869 18 C 6.769142 6.751149 8.011798 8.261879 5.905798 19 C 5.399231 5.478987 6.784798 7.138499 4.717564 20 H 4.797011 4.685768 5.929694 6.213916 3.861907 21 H 7.238720 7.027341 8.195423 8.313088 6.096323 22 H 8.753270 8.828157 10.109930 10.366911 7.997670 23 H 8.431748 8.875713 10.243900 10.727793 8.264933 24 H 6.426712 7.139932 8.514876 9.175206 6.764366 25 O 4.262073 5.239508 6.565523 7.382071 5.156632 26 H 2.821028 2.840563 4.187325 4.677689 2.215802 27 H 2.161710 3.465253 4.598455 5.571448 3.845536 28 H 2.156120 3.400564 3.867723 4.953457 4.309940 29 H 3.423248 3.884644 3.420399 4.308258 4.970707 30 H 6.053387 5.629321 4.360742 4.414908 6.491087 31 H 5.137461 5.050232 4.031592 4.455446 6.035875 32 H 5.139757 5.051797 4.032521 4.455062 6.036543 11 12 13 14 15 11 C 0.000000 12 C 1.354680 0.000000 13 C 2.456761 1.473744 0.000000 14 C 3.807205 2.563582 1.500590 0.000000 15 C 4.936742 3.811532 2.491945 1.406058 0.000000 16 C 6.197895 4.980303 3.784498 2.432600 1.391823 17 C 6.541507 5.221556 4.309745 2.810316 2.416441 18 C 5.748508 4.403819 3.828863 2.431595 2.789481 19 C 4.355798 3.015902 2.557620 1.405697 2.419323 20 H 3.975730 2.707859 2.799170 2.169289 3.410583 21 H 6.373140 5.048730 4.706549 3.413593 3.876398 22 H 7.613819 6.285048 5.396728 3.897404 3.401745 23 H 7.083995 5.926493 4.643441 3.415698 2.151722 24 H 5.002623 4.087617 2.652533 2.146338 1.085593 25 O 2.812823 2.369170 1.238277 2.368627 2.792634 26 H 2.125902 1.083928 2.207334 2.745359 4.103073 27 H 1.089291 2.078084 2.598461 4.088455 5.002297 28 H 2.656565 4.010067 4.895873 6.354122 7.335612 29 H 4.610380 5.887796 7.047059 8.413261 9.527115 30 H 7.490924 8.519365 9.901854 11.059005 12.321512 31 H 6.491995 7.632562 8.927013 10.174569 11.404389 32 H 6.494948 7.644655 8.932838 10.201273 11.367017 16 17 18 19 20 16 C 0.000000 17 C 1.398908 0.000000 18 C 2.419340 1.396705 0.000000 19 C 2.794461 2.420047 1.395321 0.000000 20 H 3.879379 3.395491 2.142256 1.085212 0.000000 21 H 3.405814 2.157827 1.086960 2.152072 2.458812 22 H 2.159529 1.087091 2.157149 3.404811 4.289818 23 H 1.087146 2.159500 3.405367 3.881602 4.966517 24 H 2.159699 3.406342 3.874937 3.396283 4.301112 25 O 4.178173 5.005177 4.787143 3.641037 3.996177 26 H 5.061995 5.023130 4.001420 2.682194 2.086340 27 H 6.350709 6.896641 6.276202 4.905038 4.705555 28 H 8.672658 9.139371 8.385021 6.990218 6.565079 29 H 10.807047 11.102893 10.177694 8.802868 8.169977 30 H 13.461522 13.476027 12.347531 11.088673 10.241468 31 H 12.604943 12.713759 11.637312 10.321451 9.524079 32 H 12.584992 12.765044 11.755140 10.435212 9.709297 21 22 23 24 25 21 H 0.000000 22 H 2.486672 0.000000 23 H 4.305466 2.488853 0.000000 24 H 4.961809 4.306934 2.490937 0.000000 25 O 5.744500 6.067351 4.827238 2.454968 0.000000 26 H 4.460801 6.025430 6.082994 4.608384 3.314064 27 H 7.012338 7.983315 7.132166 4.843373 2.437651 28 H 8.995003 10.220351 9.469273 7.164840 4.748647 29 H 10.618523 12.157623 11.673759 9.468132 7.098929 30 H 12.525788 14.448496 14.424399 12.464355 10.247916 31 H 11.902744 13.723982 13.544296 11.478904 9.147488 32 H 12.077876 13.781877 13.484002 11.381862 9.125628 26 27 28 29 30 26 H 0.000000 27 H 3.058699 0.000000 28 H 4.683273 2.341345 0.000000 29 H 6.236517 4.662472 2.454041 0.000000 30 H 8.463325 7.892454 5.973837 3.640069 0.000000 31 H 7.746707 6.741965 4.682995 2.350814 1.787605 32 H 7.764609 6.737178 4.684488 2.351715 1.787738 31 32 31 H 0.000000 32 H 1.792416 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.721828 -0.151396 0.031336 2 8 0 -5.595422 -1.016362 -0.123128 3 6 0 -4.350750 -0.479895 -0.065883 4 6 0 -4.075297 0.880531 0.134482 5 6 0 -2.751078 1.310323 0.172950 6 6 0 -1.671282 0.420616 0.018567 7 6 0 -1.976005 -0.946143 -0.183589 8 6 0 -3.285473 -1.388577 -0.225313 9 1 0 -3.518449 -2.437646 -0.381890 10 1 0 -1.175394 -1.668874 -0.311648 11 6 0 -0.315911 0.945222 0.073550 12 6 0 0.851980 0.264196 -0.012410 13 6 0 2.140482 0.977172 0.045469 14 6 0 3.414057 0.183899 0.023224 15 6 0 4.606395 0.858407 -0.293583 16 6 0 5.821894 0.181008 -0.322972 17 6 0 5.868749 -1.183778 -0.019482 18 6 0 4.694211 -1.863223 0.311579 19 6 0 3.473744 -1.187117 0.327750 20 1 0 2.576037 -1.731040 0.603349 21 1 0 4.727111 -2.921260 0.558477 22 1 0 6.817491 -1.714139 -0.038776 23 1 0 6.734105 0.713795 -0.579674 24 1 0 4.555156 1.919271 -0.518204 25 8 0 2.194710 2.213498 0.088915 26 1 0 0.861131 -0.811089 -0.148716 27 1 0 -0.232709 2.023282 0.205532 28 1 0 -2.545424 2.367142 0.328023 29 1 0 -4.875699 1.600797 0.258373 30 1 0 -7.601560 -0.792234 -0.046886 31 1 0 -6.711167 0.339964 1.011821 32 1 0 -6.748271 0.607475 -0.760132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5610798 0.1301395 0.1207138 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.5248181950 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.16D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000027 -0.000033 -0.000151 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19233072. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 813 745. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2001 836. Error on total polarization charges = 0.01015 SCF Done: E(RB3LYP) = -768.572639308 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542020 -0.000083680 -0.000175354 2 8 -0.000282698 0.000089429 0.000384215 3 6 0.000397465 -0.000078143 -0.000326446 4 6 -0.000418888 -0.000001955 -0.000206945 5 6 0.000537331 -0.000093623 0.000493093 6 6 -0.000121524 -0.000056282 -0.000378650 7 6 0.000242316 0.000016752 0.000128830 8 6 -0.000355775 0.000009133 -0.000031679 9 1 0.000266608 0.000001639 -0.000070081 10 1 0.000048465 0.000010996 -0.000260733 11 6 0.000087366 0.000393917 0.000945634 12 6 -0.000858023 0.000023309 -0.000857460 13 6 0.002128904 -0.001055732 -0.001573576 14 6 -0.000324095 0.000468397 0.001285886 15 6 -0.000054171 -0.000059440 -0.000777726 16 6 0.000267204 -0.000014502 0.000195504 17 6 -0.000026352 0.000073576 0.000334281 18 6 -0.000170882 0.000113439 0.000437342 19 6 0.000212930 -0.000314192 -0.000722515 20 1 0.000102730 -0.000098050 0.000020510 21 1 0.000318214 -0.000179237 -0.000248584 22 1 -0.000070500 -0.000035426 -0.000367447 23 1 -0.000394104 0.000103719 -0.000200872 24 1 -0.000279149 0.000187218 0.000247839 25 8 -0.001170605 0.000410634 0.000974667 26 1 -0.000137726 0.000098731 0.000205938 27 1 0.000010303 -0.000017118 -0.000106090 28 1 -0.000437494 0.000012877 0.000099546 29 1 0.000085537 0.000039611 0.000313564 30 1 0.000495792 -0.000012662 0.000252436 31 1 -0.000341390 -0.000457605 0.000022584 32 1 -0.000299810 0.000504271 -0.000037710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128904 RMS 0.000468552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566360 RMS 0.000272599 Search for a local minimum. Step number 5 out of a maximum of 164 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 DE= -1.49D-04 DEPred=-1.48D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 1.4270D+00 2.0595D-01 Trust test= 1.00D+00 RLast= 6.86D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01483 0.02025 0.02335 0.02553 0.02658 Eigenvalues --- 0.02663 0.02696 0.02702 0.02772 0.02777 Eigenvalues --- 0.02787 0.02793 0.02797 0.02808 0.02811 Eigenvalues --- 0.02812 0.02814 0.02823 0.02824 0.02831 Eigenvalues --- 0.02835 0.02837 0.02856 0.02865 0.02871 Eigenvalues --- 0.02880 0.04700 0.10166 0.10705 0.14865 Eigenvalues --- 0.15774 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16044 0.16276 0.20616 0.21991 Eigenvalues --- 0.22000 0.22014 0.22198 0.22485 0.23237 Eigenvalues --- 0.23935 0.24755 0.24972 0.24999 0.25024 Eigenvalues --- 0.25374 0.25817 0.31919 0.32014 0.32309 Eigenvalues --- 0.33148 0.33180 0.33202 0.33261 0.33302 Eigenvalues --- 0.33397 0.33462 0.33518 0.33684 0.33847 Eigenvalues --- 0.34991 0.36606 0.43219 0.49998 0.50155 Eigenvalues --- 0.50242 0.50344 0.50871 0.51805 0.54449 Eigenvalues --- 0.55414 0.55693 0.55785 0.56048 0.56207 Eigenvalues --- 0.56646 0.56730 0.57061 0.57388 0.93982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.22039238D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00404 -0.00404 Iteration 1 RMS(Cart)= 0.01113877 RMS(Int)= 0.00002626 Iteration 2 RMS(Cart)= 0.00004873 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69961 -0.00006 0.00000 0.00011 0.00011 2.69972 R2 2.06207 -0.00055 0.00000 -0.00139 -0.00139 2.06069 R3 2.07259 -0.00053 0.00001 -0.00125 -0.00124 2.07135 R4 2.07268 -0.00054 0.00001 -0.00130 -0.00130 2.07139 R5 2.56355 -0.00031 -0.00000 -0.00057 -0.00057 2.56298 R6 2.65019 -0.00032 -0.00001 -0.00083 -0.00084 2.64935 R7 2.66306 -0.00022 -0.00000 -0.00020 -0.00020 2.66287 R8 2.63192 0.00004 -0.00000 0.00003 0.00002 2.63194 R9 2.04822 -0.00031 0.00001 -0.00058 -0.00058 2.04764 R10 2.66000 -0.00058 -0.00001 -0.00154 -0.00156 2.65845 R11 2.05555 -0.00044 0.00001 -0.00096 -0.00096 2.05460 R12 2.67365 -0.00038 -0.00000 -0.00066 -0.00066 2.67298 R13 2.74841 -0.00041 0.00001 0.00040 0.00041 2.74882 R14 2.61316 -0.00018 -0.00001 -0.00075 -0.00076 2.61239 R15 2.05252 -0.00026 0.00000 -0.00054 -0.00053 2.05199 R16 2.05219 -0.00027 0.00001 -0.00046 -0.00045 2.05174 R17 2.55997 -0.00112 -0.00001 -0.00219 -0.00219 2.55778 R18 2.05846 0.00007 0.00000 0.00018 0.00018 2.05864 R19 2.78497 0.00035 0.00003 0.00262 0.00265 2.78762 R20 2.04833 0.00024 0.00000 0.00073 0.00074 2.04906 R21 2.83570 0.00019 0.00004 0.00280 0.00284 2.83854 R22 2.34000 -0.00157 -0.00002 -0.00274 -0.00276 2.33724 R23 2.65706 -0.00062 -0.00001 -0.00133 -0.00133 2.65573 R24 2.65638 -0.00073 -0.00001 -0.00172 -0.00173 2.65465 R25 2.63016 0.00003 -0.00001 -0.00018 -0.00019 2.62997 R26 2.05147 -0.00042 0.00001 -0.00089 -0.00088 2.05059 R27 2.64355 -0.00002 -0.00001 -0.00020 -0.00021 2.64334 R28 2.05441 -0.00045 0.00001 -0.00099 -0.00098 2.05343 R29 2.63939 -0.00017 -0.00001 -0.00050 -0.00050 2.63889 R30 2.05430 -0.00038 0.00001 -0.00078 -0.00077 2.05353 R31 2.63677 0.00012 -0.00001 0.00001 0.00000 2.63678 R32 2.05406 -0.00044 0.00001 -0.00095 -0.00094 2.05312 R33 2.05075 -0.00013 0.00000 -0.00019 -0.00018 2.05057 A1 1.84663 -0.00031 -0.00001 -0.00234 -0.00234 1.84429 A2 1.93934 0.00031 -0.00000 0.00173 0.00172 1.94106 A3 1.93896 0.00033 -0.00000 0.00187 0.00187 1.94083 A4 1.91243 -0.00009 0.00000 -0.00070 -0.00070 1.91173 A5 1.91258 -0.00010 0.00000 -0.00069 -0.00069 1.91188 A6 1.91279 -0.00015 0.00001 0.00001 0.00001 1.91280 A7 2.07082 -0.00037 -0.00001 -0.00147 -0.00148 2.06934 A8 2.17713 0.00021 0.00000 0.00080 0.00080 2.17793 A9 2.01951 -0.00029 0.00001 -0.00095 -0.00095 2.01856 A10 2.08655 0.00009 -0.00001 0.00016 0.00015 2.08670 A11 2.08294 -0.00006 0.00001 0.00010 0.00010 2.08304 A12 2.11288 0.00014 -0.00001 0.00037 0.00037 2.11324 A13 2.08737 -0.00008 0.00000 -0.00047 -0.00047 2.08690 A14 2.13091 -0.00008 -0.00000 -0.00060 -0.00060 2.13031 A15 2.07546 -0.00007 0.00000 -0.00037 -0.00037 2.07509 A16 2.07681 0.00015 0.00000 0.00097 0.00097 2.07779 A17 2.04997 0.00017 0.00001 0.00084 0.00085 2.05081 A18 2.07458 0.00018 0.00000 0.00071 0.00071 2.07530 A19 2.15863 -0.00035 -0.00001 -0.00155 -0.00156 2.15708 A20 2.11454 0.00000 -0.00000 -0.00023 -0.00023 2.11431 A21 2.09542 -0.00003 -0.00000 -0.00032 -0.00032 2.09510 A22 2.07322 0.00003 0.00001 0.00055 0.00055 2.07378 A23 2.10146 -0.00012 0.00000 -0.00027 -0.00026 2.10120 A24 2.06807 0.00011 -0.00001 -0.00016 -0.00017 2.06791 A25 2.11365 0.00001 0.00001 0.00042 0.00043 2.11408 A26 2.23914 -0.00038 0.00000 -0.00127 -0.00127 2.23787 A27 2.01833 0.00010 -0.00000 0.00006 0.00006 2.01839 A28 2.02570 0.00027 -0.00000 0.00122 0.00122 2.02692 A29 2.10372 -0.00003 -0.00000 -0.00060 -0.00061 2.10311 A30 2.11060 0.00010 0.00002 0.00178 0.00180 2.11241 A31 2.06859 -0.00006 -0.00002 -0.00118 -0.00119 2.06739 A32 2.07797 -0.00110 -0.00000 -0.00439 -0.00440 2.07357 A33 2.12080 0.00071 0.00000 0.00298 0.00298 2.12378 A34 2.08422 0.00039 -0.00000 0.00152 0.00151 2.08573 A35 2.05947 -0.00009 -0.00001 -0.00070 -0.00071 2.05876 A36 2.15127 -0.00025 0.00000 -0.00085 -0.00085 2.15043 A37 2.07223 0.00034 0.00001 0.00155 0.00156 2.07379 A38 2.10814 -0.00015 -0.00000 -0.00093 -0.00093 2.10720 A39 2.06620 0.00008 0.00000 0.00054 0.00054 2.06674 A40 2.10885 0.00007 -0.00000 0.00039 0.00039 2.10924 A41 2.09381 0.00002 -0.00000 0.00009 0.00009 2.09390 A42 2.09353 -0.00003 0.00001 0.00016 0.00017 2.09370 A43 2.09584 0.00002 -0.00001 -0.00025 -0.00026 2.09558 A44 2.09192 -0.00009 0.00000 0.00006 0.00006 2.09198 A45 2.09596 0.00006 -0.00000 0.00005 0.00005 2.09601 A46 2.09531 0.00003 -0.00000 -0.00011 -0.00011 2.09519 A47 2.09738 -0.00008 0.00000 -0.00015 -0.00015 2.09723 A48 2.09660 0.00003 -0.00001 -0.00022 -0.00022 2.09637 A49 2.08921 0.00004 0.00000 0.00037 0.00037 2.08958 A50 2.10276 -0.00004 -0.00001 -0.00062 -0.00062 2.10214 A51 2.10452 -0.00002 0.00001 0.00026 0.00027 2.10478 A52 2.07560 0.00006 -0.00000 0.00040 0.00039 2.07599 D1 -3.13952 -0.00001 -0.00001 -0.00159 -0.00160 -3.14112 D2 -1.06515 -0.00015 -0.00001 -0.00290 -0.00291 -1.06806 D3 1.06932 0.00011 -0.00001 -0.00037 -0.00037 1.06895 D4 -0.00168 0.00002 0.00001 0.00128 0.00128 -0.00040 D5 3.14120 0.00002 0.00001 0.00105 0.00106 -3.14092 D6 -3.14067 0.00000 0.00000 0.00010 0.00010 -3.14057 D7 -0.00034 0.00001 0.00000 0.00041 0.00041 0.00007 D8 -0.00042 0.00000 0.00000 0.00033 0.00033 -0.00009 D9 3.13991 0.00001 0.00000 0.00064 0.00064 3.14055 D10 -3.14152 -0.00000 -0.00000 -0.00022 -0.00022 3.14144 D11 0.00136 -0.00001 -0.00000 -0.00049 -0.00050 0.00086 D12 0.00129 -0.00001 -0.00000 -0.00043 -0.00044 0.00085 D13 -3.13901 -0.00001 -0.00001 -0.00071 -0.00071 -3.13973 D14 -0.00161 -0.00000 0.00000 -0.00006 -0.00005 -0.00166 D15 3.14082 -0.00000 -0.00000 -0.00015 -0.00015 3.14068 D16 3.14122 -0.00001 0.00000 -0.00036 -0.00036 3.14087 D17 0.00047 -0.00001 -0.00000 -0.00045 -0.00045 0.00002 D18 0.00268 0.00001 -0.00001 -0.00012 -0.00013 0.00256 D19 -3.13932 -0.00001 -0.00000 -0.00020 -0.00021 -3.13953 D20 -3.13975 0.00001 -0.00000 -0.00003 -0.00003 -3.13978 D21 0.00143 -0.00001 0.00000 -0.00011 -0.00011 0.00132 D22 -0.00178 -0.00001 0.00001 0.00002 0.00002 -0.00175 D23 3.13737 0.00001 0.00001 0.00099 0.00100 3.13837 D24 3.14025 0.00000 0.00000 0.00011 0.00011 3.14036 D25 -0.00379 0.00002 0.00000 0.00108 0.00108 -0.00270 D26 3.10589 0.00017 0.00000 0.00626 0.00627 3.11216 D27 -0.03011 0.00007 0.00003 0.00387 0.00390 -0.02620 D28 -0.03614 0.00016 0.00001 0.00617 0.00618 -0.02996 D29 3.11105 0.00005 0.00003 0.00378 0.00382 3.11486 D30 -0.00016 0.00001 -0.00000 0.00026 0.00026 0.00010 D31 3.14011 0.00001 0.00000 0.00054 0.00054 3.14065 D32 -3.13934 -0.00001 -0.00001 -0.00070 -0.00071 -3.14005 D33 0.00093 -0.00001 -0.00000 -0.00042 -0.00043 0.00050 D34 3.12625 -0.00002 0.00001 -0.00015 -0.00013 3.12612 D35 0.01038 -0.00006 0.00004 -0.00033 -0.00029 0.01009 D36 -0.02095 0.00009 -0.00001 0.00225 0.00224 -0.01871 D37 -3.13682 0.00005 0.00001 0.00207 0.00208 -3.13474 D38 3.08335 -0.00010 0.00010 -0.00139 -0.00129 3.08206 D39 -0.07997 0.00014 -0.00008 0.00438 0.00431 -0.07567 D40 -0.08335 -0.00006 0.00007 -0.00117 -0.00110 -0.08445 D41 3.03651 0.00018 -0.00010 0.00460 0.00450 3.04101 D42 2.83847 0.00027 -0.00005 0.01037 0.01032 2.84879 D43 -0.32537 0.00029 -0.00006 0.01082 0.01077 -0.31460 D44 -0.28185 0.00003 0.00012 0.00470 0.00482 -0.27703 D45 2.83749 0.00005 0.00011 0.00515 0.00527 2.84276 D46 3.13472 -0.00000 -0.00001 -0.00013 -0.00013 3.13458 D47 -0.01077 0.00001 0.00000 0.00083 0.00084 -0.00993 D48 0.01434 -0.00001 -0.00000 -0.00053 -0.00053 0.01381 D49 -3.13115 0.00000 0.00001 0.00043 0.00044 -3.13071 D50 -3.12204 -0.00001 0.00001 -0.00012 -0.00011 -3.12215 D51 -0.00744 0.00001 0.00002 0.00148 0.00150 -0.00594 D52 -0.00285 0.00000 0.00001 0.00031 0.00032 -0.00253 D53 3.11175 0.00003 0.00002 0.00191 0.00192 3.11368 D54 -0.01335 0.00001 -0.00000 0.00031 0.00031 -0.01304 D55 3.13057 -0.00000 -0.00000 -0.00031 -0.00031 3.13026 D56 3.13223 0.00000 -0.00001 -0.00067 -0.00069 3.13154 D57 -0.00703 -0.00002 -0.00001 -0.00130 -0.00131 -0.00834 D58 0.00072 -0.00000 0.00000 0.00014 0.00015 0.00086 D59 -3.13823 -0.00001 0.00001 0.00018 0.00019 -3.13804 D60 3.13998 0.00002 0.00000 0.00077 0.00077 3.14075 D61 0.00103 0.00001 0.00001 0.00081 0.00082 0.00184 D62 0.01069 -0.00001 0.00000 -0.00036 -0.00035 0.01033 D63 -3.13019 -0.00000 0.00000 0.00004 0.00005 -3.13015 D64 -3.13355 -0.00001 -0.00000 -0.00039 -0.00040 -3.13394 D65 0.00876 0.00000 -0.00000 0.00000 0.00000 0.00876 D66 -0.00958 0.00001 -0.00001 0.00012 0.00012 -0.00946 D67 -3.12462 -0.00002 -0.00001 -0.00145 -0.00146 -3.12609 D68 3.13131 0.00000 -0.00001 -0.00028 -0.00028 3.13102 D69 0.01626 -0.00003 -0.00002 -0.00184 -0.00186 0.01440 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.043725 0.001800 NO RMS Displacement 0.011148 0.001200 NO Predicted change in Energy=-2.111222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079131 -0.061238 -0.141993 2 8 0 -0.076114 0.028409 1.283819 3 6 0 1.115582 0.023803 1.931360 4 6 0 2.366364 -0.063766 1.304139 5 6 0 3.521773 -0.059984 2.081833 6 6 0 3.477129 0.031279 3.484949 7 6 0 2.203265 0.117410 4.093725 8 6 0 1.047058 0.113985 3.335929 9 1 0 0.069333 0.179234 3.803493 10 1 0 2.120708 0.186444 5.174244 11 6 0 4.726673 0.031858 4.229626 12 6 0 4.904512 0.141935 5.566888 13 6 0 6.259949 0.102514 6.147658 14 6 0 6.419557 0.305677 7.627363 15 6 0 7.633859 -0.082858 8.218569 16 6 0 7.846824 0.086876 9.583387 17 6 0 6.851935 0.664066 10.379426 18 6 0 5.646344 1.067708 9.801789 19 6 0 5.427670 0.885282 8.435835 20 1 0 4.489526 1.219461 8.004925 21 1 0 4.874985 1.526199 10.414320 22 1 0 7.017432 0.800548 11.444727 23 1 0 8.786511 -0.227705 10.029239 24 1 0 8.399378 -0.520451 7.586119 25 8 0 7.259419 -0.109471 5.450637 26 1 0 4.057729 0.237100 6.237446 27 1 0 5.631964 -0.066153 3.631629 28 1 0 4.487813 -0.129094 1.587774 29 1 0 2.447707 -0.135072 0.225986 30 1 0 -1.128915 -0.039295 -0.436261 31 1 0 0.446013 0.788134 -0.593931 32 1 0 0.377255 -0.998322 -0.481235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428631 0.000000 3 C 2.394444 1.356270 0.000000 4 C 2.841083 2.444301 1.401974 0.000000 5 C 4.232247 3.686384 2.412347 1.392764 0.000000 6 C 5.080379 4.179775 2.826765 2.449238 1.406789 7 C 4.814826 3.619262 2.422321 2.800217 2.411979 8 C 3.659910 2.340938 1.409128 2.429060 2.779791 9 H 3.955594 2.528371 2.150274 3.403259 3.865318 10 H 5.758734 4.470616 3.398975 3.885958 3.403927 11 C 6.497344 5.634230 4.280429 3.760143 2.464393 12 C 7.580851 6.569947 5.252334 4.965434 3.754777 13 C 8.931431 7.987998 6.651908 6.216698 4.904585 14 C 10.135604 9.083566 7.788200 7.519842 6.267676 15 C 11.374959 10.370478 9.056949 8.692308 7.387104 16 C 12.546941 11.474284 10.191522 9.929959 8.660309 17 C 12.620063 11.451287 10.231594 10.149430 8.970189 18 C 11.529717 10.314188 9.141181 9.178701 8.085988 19 C 10.237182 9.065164 7.851398 7.818784 6.700695 20 H 9.427889 8.212000 7.049914 7.145280 6.136493 21 H 11.768558 10.493941 9.399517 9.582096 8.589383 22 H 13.614549 12.416063 11.222268 11.189771 10.031148 23 H 13.493749 12.453677 11.157153 10.833860 9.534509 24 H 11.481276 10.576114 9.237218 8.721759 7.368869 25 O 9.226817 8.437501 7.081653 6.413854 5.032026 26 H 7.609195 6.455279 5.219588 5.223864 4.200551 27 H 6.845206 6.172787 4.826667 4.010157 2.618169 28 H 4.884022 4.576748 3.393136 2.141322 1.087246 29 H 2.554559 2.741424 2.169815 1.083566 2.145559 30 H 1.090468 2.017833 3.263031 3.904685 5.288678 31 H 1.096110 2.091828 2.722061 2.831280 4.164050 32 H 1.096131 2.091683 2.722220 2.831521 4.163867 6 7 8 9 10 6 C 0.000000 7 C 1.414481 0.000000 8 C 2.436041 1.382418 0.000000 9 H 3.425848 2.154465 1.085734 0.000000 10 H 2.172021 1.085866 2.130113 2.467215 0.000000 11 C 1.454615 2.528513 3.787481 4.679116 2.776194 12 C 2.526685 3.076938 4.456222 5.146835 2.811710 13 C 3.852166 4.547038 5.922853 6.620025 4.252987 14 C 5.088494 5.504468 6.878728 7.413725 4.950971 15 C 6.300682 6.822449 8.201517 8.762628 6.303592 16 C 7.502551 7.873188 9.234083 9.690463 7.227645 17 C 7.702178 7.837028 9.143853 9.459474 7.050287 18 C 6.758857 6.733487 7.991894 8.238446 5.883953 19 C 5.389361 5.462631 6.767105 7.118207 4.697057 20 H 4.781936 4.662510 5.905268 6.186454 3.832907 21 H 7.225301 7.005191 8.170128 8.283214 6.069545 22 H 8.745489 8.813632 10.093034 10.346524 7.979597 23 H 8.431153 8.870657 10.237983 10.719827 8.256841 24 H 6.430594 7.141114 8.516058 9.175373 6.763027 25 O 4.264910 5.239979 6.566228 7.381989 5.154639 26 H 2.820585 2.837059 4.183073 4.672770 2.210207 27 H 2.162017 3.464564 4.597962 5.570692 3.843486 28 H 2.155568 3.399958 3.867031 4.952519 4.308773 29 H 3.421728 3.883671 3.419881 4.307436 4.969463 30 H 6.049505 5.625722 4.357495 4.411243 6.487586 31 H 5.137874 5.050932 4.032310 4.455332 6.036429 32 H 5.138085 5.050686 4.031948 4.454251 6.035541 11 12 13 14 15 11 C 0.000000 12 C 1.353519 0.000000 13 C 2.456578 1.475147 0.000000 14 C 3.805975 2.562758 1.502091 0.000000 15 C 4.937262 3.811992 2.492120 1.405352 0.000000 16 C 6.196864 4.979206 3.784528 2.431254 1.391723 17 C 6.537314 5.217816 4.309716 2.808780 2.416321 18 C 5.741757 4.397926 3.828940 2.430366 2.789374 19 C 4.348784 3.009504 2.557571 1.404781 2.419043 20 H 3.964786 2.697647 2.798466 2.168542 3.410060 21 H 6.364392 5.041295 4.706316 3.412112 3.875793 22 H 7.608951 6.280699 5.396292 3.895461 3.401247 23 H 7.084149 5.926139 4.643192 3.414085 2.151305 24 H 5.005981 4.090249 2.652246 2.145665 1.085127 25 O 2.815252 2.371140 1.236816 2.369778 2.793270 26 H 2.126252 1.084317 2.208155 2.741314 4.100723 27 H 1.089384 2.077912 2.598695 4.089554 5.004786 28 H 2.657507 4.010043 4.897617 6.355887 7.339427 29 H 4.609847 5.885394 7.046690 8.411316 9.527869 30 H 7.487554 8.513100 9.897647 11.050813 12.316419 31 H 6.493281 7.632265 8.928659 10.173773 11.405433 32 H 6.493914 7.640421 8.930854 10.196038 11.365869 16 17 18 19 20 16 C 0.000000 17 C 1.398797 0.000000 18 C 2.419059 1.396439 0.000000 19 C 2.794035 2.419713 1.395323 0.000000 20 H 3.878884 3.395246 2.142423 1.085115 0.000000 21 H 3.404986 2.157040 1.086463 2.151891 2.459238 22 H 2.159121 1.086683 2.156502 3.404107 4.289292 23 H 1.086626 2.158812 3.404479 3.880655 4.965502 24 H 2.159454 3.405911 3.874357 3.395460 4.299958 25 O 4.178901 5.005733 4.787513 3.640912 3.995341 26 H 5.057186 5.014568 3.989755 2.670168 2.067720 27 H 6.352358 6.895964 6.273494 4.901772 4.699329 28 H 8.675220 9.138454 8.381204 6.986289 6.557320 29 H 10.805585 11.096314 10.167298 8.793346 8.155714 30 H 13.452626 13.459857 12.326688 11.070580 10.217875 31 H 12.603236 12.706919 11.627235 10.313245 9.511906 32 H 12.580490 12.752999 11.737647 10.419636 9.687325 21 22 23 24 25 21 H 0.000000 22 H 2.485635 0.000000 23 H 4.304009 2.488081 0.000000 24 H 4.960730 4.306236 2.490865 0.000000 25 O 5.744483 6.067602 4.828000 2.455340 0.000000 26 H 4.447017 6.016069 6.079072 4.608982 3.315116 27 H 7.008103 7.982179 7.134892 4.847985 2.441163 28 H 8.988761 10.218744 9.473482 7.171725 4.754356 29 H 10.604416 12.149811 11.674450 9.473250 7.102831 30 H 12.499307 14.430043 14.417969 12.465089 10.248153 31 H 11.888739 13.715428 13.544282 11.483972 9.152322 32 H 12.054705 13.767950 13.482563 11.387055 9.129148 26 27 28 29 30 26 H 0.000000 27 H 3.059486 0.000000 28 H 4.683857 2.343157 0.000000 29 H 6.234447 4.662901 2.452862 0.000000 30 H 8.456715 7.890369 5.970964 3.638676 0.000000 31 H 7.746989 6.743830 4.683726 2.351882 1.786028 32 H 7.759693 6.737696 4.683272 2.352049 1.786142 31 32 31 H 0.000000 32 H 1.791327 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.717297 -0.156060 0.026067 2 8 0 -5.589503 -1.020888 -0.119323 3 6 0 -4.346662 -0.480826 -0.063241 4 6 0 -4.074231 0.880962 0.128716 5 6 0 -2.750935 1.313677 0.166616 6 6 0 -1.670265 0.425042 0.019857 7 6 0 -1.971481 -0.943372 -0.173712 8 6 0 -3.279594 -1.388620 -0.214631 9 1 0 -3.510577 -2.438919 -0.364091 10 1 0 -1.168979 -1.664803 -0.294680 11 6 0 -0.315152 0.951092 0.073189 12 6 0 0.851455 0.270241 -0.013322 13 6 0 2.141010 0.984372 0.042574 14 6 0 3.412565 0.185020 0.021106 15 6 0 4.608175 0.857036 -0.285364 16 6 0 5.820699 0.174465 -0.313218 17 6 0 5.860058 -1.192450 -0.018892 18 6 0 4.681148 -1.868964 0.301328 19 6 0 3.463662 -1.187472 0.316174 20 1 0 2.561784 -1.729198 0.581925 21 1 0 4.708482 -2.928307 0.541011 22 1 0 6.806211 -1.726635 -0.036832 23 1 0 6.736143 0.704368 -0.562059 24 1 0 4.562487 1.919295 -0.502197 25 8 0 2.198384 2.218972 0.089330 26 1 0 0.862117 -0.805566 -0.148488 27 1 0 -0.232828 2.029711 0.201878 28 1 0 -2.548163 2.371489 0.315007 29 1 0 -4.875716 1.600522 0.246908 30 1 0 -7.594034 -0.799878 -0.051068 31 1 0 -6.712521 0.341167 1.002898 32 1 0 -6.744395 0.597233 -0.769746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5564018 0.1303916 0.1208685 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.9044963114 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 0.000044 0.000132 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19233072. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 6.75D-15 for 1229 743. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2436 416. Error on total polarization charges = 0.01015 SCF Done: E(RB3LYP) = -768.572660920 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067869 -0.000014971 0.000054362 2 8 -0.000043732 0.000033797 -0.000111453 3 6 0.000290933 -0.000045463 0.000085311 4 6 -0.000282181 -0.000018517 -0.000282950 5 6 0.000211818 -0.000061953 0.000208227 6 6 0.000268854 -0.000032897 0.000095772 7 6 0.000214562 0.000061828 0.000146821 8 6 -0.000376189 0.000004247 -0.000098451 9 1 0.000120629 -0.000001801 0.000015130 10 1 -0.000024791 0.000002568 -0.000092059 11 6 -0.000230001 0.000131579 -0.000036507 12 6 0.000117187 -0.000134251 0.000146252 13 6 0.000076819 0.000064911 0.000059436 14 6 -0.000170957 0.000000505 -0.000198722 15 6 0.000031251 0.000077774 -0.000277026 16 6 0.000180046 -0.000036134 0.000157838 17 6 0.000011095 0.000039385 0.000203404 18 6 -0.000118754 0.000106857 0.000263747 19 6 -0.000079039 -0.000141423 -0.000186499 20 1 0.000152380 0.000020920 0.000151162 21 1 0.000047226 -0.000048833 -0.000075131 22 1 -0.000015875 -0.000017684 -0.000091820 23 1 -0.000059110 0.000022380 -0.000064556 24 1 -0.000065207 0.000022451 0.000061847 25 8 -0.000204734 -0.000096249 0.000057718 26 1 0.000094344 -0.000008919 -0.000222413 27 1 0.000010447 0.000049787 -0.000047795 28 1 -0.000104478 0.000007855 0.000003315 29 1 0.000056272 0.000008780 0.000088201 30 1 0.000025738 -0.000012132 -0.000087816 31 1 -0.000042516 -0.000091608 0.000041080 32 1 -0.000024168 0.000107208 0.000033576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376189 RMS 0.000125124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405377 RMS 0.000089571 Search for a local minimum. Step number 6 out of a maximum of 164 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= -2.16D-05 DEPred=-2.11D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.4270D+00 7.2467D-02 Trust test= 1.02D+00 RLast= 2.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01469 0.01850 0.02035 0.02554 0.02655 Eigenvalues --- 0.02661 0.02680 0.02700 0.02772 0.02773 Eigenvalues --- 0.02783 0.02790 0.02808 0.02809 0.02810 Eigenvalues --- 0.02811 0.02822 0.02823 0.02825 0.02832 Eigenvalues --- 0.02835 0.02837 0.02856 0.02866 0.02872 Eigenvalues --- 0.02881 0.04782 0.10221 0.10713 0.15482 Eigenvalues --- 0.15703 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16021 0.16034 0.16403 0.20503 0.21997 Eigenvalues --- 0.22002 0.22014 0.22163 0.22864 0.23309 Eigenvalues --- 0.23905 0.24192 0.24969 0.25002 0.25008 Eigenvalues --- 0.25385 0.29365 0.31914 0.31961 0.32428 Eigenvalues --- 0.33067 0.33155 0.33199 0.33217 0.33282 Eigenvalues --- 0.33304 0.33486 0.33517 0.33659 0.33841 Eigenvalues --- 0.35527 0.37500 0.43212 0.49842 0.50164 Eigenvalues --- 0.50243 0.50411 0.50859 0.52024 0.54220 Eigenvalues --- 0.55089 0.55663 0.55718 0.55973 0.56246 Eigenvalues --- 0.56448 0.56725 0.57067 0.59029 0.92448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.05306962D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40463 -0.33625 -0.06838 Iteration 1 RMS(Cart)= 0.00590406 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69972 -0.00004 0.00010 -0.00015 -0.00005 2.69967 R2 2.06069 -0.00000 -0.00049 0.00034 -0.00015 2.06054 R3 2.07135 -0.00011 -0.00039 -0.00004 -0.00044 2.07091 R4 2.07139 -0.00011 -0.00041 -0.00005 -0.00046 2.07093 R5 2.56298 0.00017 -0.00023 0.00049 0.00026 2.56324 R6 2.64935 -0.00005 -0.00049 0.00024 -0.00025 2.64910 R7 2.66287 0.00001 -0.00009 0.00009 -0.00000 2.66286 R8 2.63194 0.00023 -0.00006 0.00043 0.00037 2.63232 R9 2.04764 -0.00008 -0.00013 -0.00014 -0.00027 2.04737 R10 2.65845 -0.00004 -0.00085 0.00050 -0.00035 2.65809 R11 2.05460 -0.00009 -0.00029 -0.00006 -0.00036 2.05424 R12 2.67298 -0.00002 -0.00033 0.00019 -0.00015 2.67284 R13 2.74882 -0.00024 0.00041 -0.00067 -0.00025 2.74857 R14 2.61239 0.00020 -0.00049 0.00066 0.00017 2.61256 R15 2.05199 -0.00009 -0.00014 -0.00015 -0.00029 2.05170 R16 2.05174 -0.00010 -0.00007 -0.00023 -0.00030 2.05144 R17 2.55778 -0.00002 -0.00100 0.00063 -0.00037 2.55741 R18 2.05864 0.00003 0.00007 0.00004 0.00011 2.05875 R19 2.78762 -0.00017 0.00159 -0.00134 0.00026 2.78788 R20 2.04906 -0.00021 0.00034 -0.00083 -0.00048 2.04858 R21 2.83854 -0.00006 0.00177 -0.00123 0.00055 2.83909 R22 2.33724 -0.00018 -0.00152 0.00082 -0.00070 2.33655 R23 2.65573 -0.00002 -0.00066 0.00039 -0.00027 2.65546 R24 2.65465 0.00005 -0.00089 0.00067 -0.00022 2.65443 R25 2.62997 0.00017 -0.00020 0.00042 0.00022 2.63019 R26 2.05059 -0.00009 -0.00025 -0.00009 -0.00033 2.05026 R27 2.64334 0.00009 -0.00021 0.00029 0.00008 2.64342 R28 2.05343 -0.00008 -0.00030 -0.00003 -0.00032 2.05310 R29 2.63889 0.00006 -0.00034 0.00033 -0.00001 2.63888 R30 2.05353 -0.00009 -0.00021 -0.00011 -0.00033 2.05321 R31 2.63678 0.00023 -0.00011 0.00046 0.00036 2.63713 R32 2.05312 -0.00010 -0.00027 -0.00008 -0.00035 2.05277 R33 2.05057 -0.00019 -0.00001 -0.00051 -0.00052 2.05005 A1 1.84429 0.00016 -0.00106 0.00176 0.00070 1.84499 A2 1.94106 -0.00002 0.00064 -0.00064 0.00000 1.94106 A3 1.94083 -0.00003 0.00070 -0.00072 -0.00001 1.94082 A4 1.91173 -0.00004 -0.00024 0.00004 -0.00020 1.91153 A5 1.91188 -0.00003 -0.00024 0.00006 -0.00018 1.91171 A6 1.91280 -0.00003 0.00014 -0.00043 -0.00029 1.91251 A7 2.06934 0.00008 -0.00069 0.00079 0.00010 2.06943 A8 2.17793 0.00004 0.00033 -0.00006 0.00027 2.17820 A9 2.01856 -0.00007 -0.00029 -0.00007 -0.00035 2.01821 A10 2.08670 0.00003 -0.00005 0.00013 0.00008 2.08678 A11 2.08304 -0.00005 0.00014 -0.00028 -0.00014 2.08290 A12 2.11324 0.00009 0.00003 0.00046 0.00049 2.11373 A13 2.08690 -0.00004 -0.00017 -0.00018 -0.00035 2.08655 A14 2.13031 0.00006 -0.00033 0.00046 0.00014 2.13045 A15 2.07509 -0.00008 -0.00013 -0.00032 -0.00045 2.07465 A16 2.07779 0.00002 0.00045 -0.00015 0.00031 2.07809 A17 2.05081 -0.00005 0.00043 -0.00050 -0.00007 2.05075 A18 2.07530 0.00004 0.00029 -0.00001 0.00027 2.07557 A19 2.15708 0.00000 -0.00072 0.00051 -0.00021 2.15687 A20 2.11431 0.00003 -0.00016 0.00024 0.00009 2.11439 A21 2.09510 0.00002 -0.00017 0.00024 0.00008 2.09518 A22 2.07378 -0.00005 0.00032 -0.00049 -0.00016 2.07361 A23 2.10120 -0.00003 -0.00004 -0.00006 -0.00010 2.10110 A24 2.06791 0.00008 -0.00028 0.00062 0.00034 2.06825 A25 2.11408 -0.00005 0.00032 -0.00056 -0.00024 2.11384 A26 2.23787 0.00002 -0.00045 0.00040 -0.00004 2.23783 A27 2.01839 -0.00004 -0.00004 -0.00022 -0.00026 2.01813 A28 2.02692 0.00002 0.00049 -0.00018 0.00031 2.02722 A29 2.10311 -0.00007 -0.00033 -0.00004 -0.00037 2.10274 A30 2.11241 -0.00009 0.00108 -0.00126 -0.00018 2.11223 A31 2.06739 0.00015 -0.00076 0.00131 0.00056 2.06795 A32 2.07357 0.00035 -0.00179 0.00251 0.00070 2.07427 A33 2.12378 -0.00026 0.00128 -0.00188 -0.00061 2.12317 A34 2.08573 -0.00008 0.00055 -0.00063 -0.00010 2.08563 A35 2.05876 -0.00030 -0.00046 -0.00081 -0.00127 2.05749 A36 2.15043 0.00041 -0.00032 0.00177 0.00145 2.15188 A37 2.07379 -0.00010 0.00078 -0.00097 -0.00019 2.07360 A38 2.10720 0.00010 -0.00043 0.00065 0.00021 2.10742 A39 2.06674 -0.00004 0.00029 -0.00031 -0.00002 2.06672 A40 2.10924 -0.00006 0.00014 -0.00034 -0.00020 2.10904 A41 2.09390 0.00000 -0.00001 0.00002 0.00000 2.09391 A42 2.09370 -0.00003 0.00020 -0.00032 -0.00012 2.09358 A43 2.09558 0.00003 -0.00019 0.00031 0.00012 2.09570 A44 2.09198 -0.00006 0.00008 -0.00028 -0.00019 2.09179 A45 2.09601 0.00003 -0.00001 0.00012 0.00010 2.09611 A46 2.09519 0.00003 -0.00007 0.00016 0.00009 2.09528 A47 2.09723 -0.00000 -0.00004 0.00004 0.00001 2.09724 A48 2.09637 0.00003 -0.00019 0.00028 0.00009 2.09646 A49 2.08958 -0.00003 0.00023 -0.00032 -0.00010 2.08948 A50 2.10214 0.00007 -0.00037 0.00053 0.00016 2.10229 A51 2.10478 0.00006 0.00026 0.00028 0.00054 2.10532 A52 2.07599 -0.00013 0.00013 -0.00084 -0.00070 2.07529 D1 -3.14112 -0.00001 -0.00080 -0.00017 -0.00097 3.14110 D2 -1.06806 0.00003 -0.00138 0.00059 -0.00079 -1.06885 D3 1.06895 -0.00005 -0.00025 -0.00092 -0.00117 1.06778 D4 -0.00040 0.00001 0.00062 0.00019 0.00081 0.00041 D5 -3.14092 0.00001 0.00052 0.00002 0.00054 -3.14039 D6 -3.14057 -0.00001 0.00007 -0.00031 -0.00024 -3.14081 D7 0.00007 -0.00000 0.00022 -0.00022 -0.00000 0.00007 D8 -0.00009 -0.00000 0.00018 -0.00013 0.00005 -0.00004 D9 3.14055 0.00000 0.00033 -0.00004 0.00028 3.14084 D10 3.14144 0.00000 -0.00013 0.00018 0.00005 3.14149 D11 0.00086 0.00000 -0.00027 0.00025 -0.00002 0.00084 D12 0.00085 -0.00000 -0.00023 0.00002 -0.00021 0.00064 D13 -3.13973 -0.00000 -0.00037 0.00009 -0.00028 -3.14000 D14 -0.00166 0.00000 0.00002 0.00014 0.00016 -0.00151 D15 3.14068 0.00000 -0.00006 0.00006 -0.00000 3.14067 D16 3.14087 -0.00000 -0.00013 0.00005 -0.00008 3.14079 D17 0.00002 -0.00000 -0.00020 -0.00003 -0.00024 -0.00022 D18 0.00256 -0.00000 -0.00016 -0.00003 -0.00020 0.00236 D19 -3.13953 -0.00001 -0.00010 -0.00034 -0.00044 -3.13997 D20 -3.13978 0.00000 -0.00009 0.00005 -0.00004 -3.13982 D21 0.00132 -0.00001 -0.00003 -0.00025 -0.00028 0.00104 D22 -0.00175 -0.00000 0.00012 -0.00009 0.00003 -0.00172 D23 3.13837 0.00000 0.00059 -0.00024 0.00034 3.13872 D24 3.14036 0.00001 0.00005 0.00024 0.00029 3.14064 D25 -0.00270 0.00001 0.00052 0.00008 0.00060 -0.00210 D26 3.11216 0.00011 0.00259 0.00229 0.00488 3.11704 D27 -0.02620 0.00008 0.00207 0.00134 0.00340 -0.02280 D28 -0.02996 0.00011 0.00266 0.00196 0.00462 -0.02534 D29 3.11486 0.00007 0.00213 0.00101 0.00315 3.11801 D30 0.00010 0.00000 0.00008 0.00009 0.00017 0.00027 D31 3.14065 0.00000 0.00022 0.00002 0.00024 3.14089 D32 -3.14005 0.00000 -0.00039 0.00025 -0.00014 -3.14019 D33 0.00050 0.00000 -0.00024 0.00017 -0.00007 0.00043 D34 3.12612 -0.00001 0.00019 -0.00047 -0.00029 3.12583 D35 0.01009 -0.00002 0.00051 -0.00115 -0.00064 0.00946 D36 -0.01871 0.00003 0.00071 0.00048 0.00119 -0.01752 D37 -3.13474 0.00002 0.00103 -0.00019 0.00085 -3.13390 D38 3.08206 0.00002 0.00110 -0.00051 0.00059 3.08265 D39 -0.07567 -0.00002 0.00043 -0.00059 -0.00016 -0.07582 D40 -0.08445 0.00003 0.00081 0.00011 0.00092 -0.08353 D41 3.04101 -0.00001 0.00014 0.00003 0.00017 3.04118 D42 2.84879 0.00008 0.00332 0.00129 0.00461 2.85340 D43 -0.31460 0.00006 0.00342 0.00070 0.00413 -0.31048 D44 -0.27703 0.00012 0.00397 0.00138 0.00535 -0.27168 D45 2.84276 0.00010 0.00407 0.00079 0.00486 2.84763 D46 3.13458 -0.00000 -0.00020 -0.00000 -0.00021 3.13437 D47 -0.00993 -0.00001 0.00041 -0.00071 -0.00030 -0.01023 D48 0.01381 0.00001 -0.00029 0.00052 0.00023 0.01404 D49 -3.13071 -0.00000 0.00032 -0.00018 0.00014 -3.13057 D50 -3.12215 0.00001 0.00017 -0.00010 0.00007 -3.12208 D51 -0.00594 -0.00001 0.00096 -0.00120 -0.00024 -0.00618 D52 -0.00253 -0.00001 0.00027 -0.00069 -0.00043 -0.00296 D53 3.11368 -0.00003 0.00105 -0.00179 -0.00074 3.11294 D54 -0.01304 0.00000 0.00011 -0.00002 0.00009 -0.01295 D55 3.13026 -0.00000 -0.00015 0.00003 -0.00012 3.13014 D56 3.13154 0.00001 -0.00052 0.00070 0.00018 3.13173 D57 -0.00834 0.00001 -0.00077 0.00075 -0.00002 -0.00837 D58 0.00086 -0.00001 0.00011 -0.00033 -0.00022 0.00064 D59 -3.13804 -0.00001 0.00020 -0.00030 -0.00010 -3.13814 D60 3.14075 -0.00000 0.00037 -0.00038 -0.00001 3.14074 D61 0.00184 -0.00000 0.00045 -0.00034 0.00011 0.00195 D62 0.01033 0.00000 -0.00013 0.00016 0.00003 0.01036 D63 -3.13015 0.00001 0.00008 0.00015 0.00023 -3.12992 D64 -3.13394 -0.00000 -0.00022 0.00012 -0.00010 -3.13404 D65 0.00876 0.00000 -0.00001 0.00011 0.00011 0.00887 D66 -0.00946 0.00001 -0.00006 0.00036 0.00030 -0.00916 D67 -3.12609 0.00003 -0.00084 0.00143 0.00059 -3.12550 D68 3.13102 0.00001 -0.00027 0.00037 0.00010 3.13112 D69 0.01440 0.00002 -0.00105 0.00143 0.00039 0.01479 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.024564 0.001800 NO RMS Displacement 0.005901 0.001200 NO Predicted change in Energy=-3.514970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078941 -0.065021 -0.143442 2 8 0 -0.075768 0.031050 1.281926 3 6 0 1.115922 0.026011 1.929761 4 6 0 2.366648 -0.066962 1.303500 5 6 0 3.521787 -0.062698 2.081945 6 6 0 3.476754 0.034120 3.484488 7 6 0 2.202863 0.125687 4.092233 8 6 0 1.046896 0.122071 3.333914 9 1 0 0.069401 0.191725 3.800952 10 1 0 2.119867 0.199443 5.172251 11 6 0 4.725637 0.034302 4.230011 12 6 0 4.902430 0.143945 5.567248 13 6 0 6.257723 0.103740 6.148646 14 6 0 6.417787 0.305572 7.628777 15 6 0 7.634709 -0.079145 8.216746 16 6 0 7.850144 0.089041 9.581485 17 6 0 6.854771 0.660886 10.380844 18 6 0 5.646461 1.060915 9.806395 19 6 0 5.425675 0.880119 8.440372 20 1 0 4.485603 1.212119 8.012678 21 1 0 4.874732 1.515403 10.421109 22 1 0 7.022006 0.796083 11.445860 23 1 0 8.791909 -0.222759 10.024478 24 1 0 8.400446 -0.512685 7.582074 25 8 0 7.256645 -0.108658 5.451621 26 1 0 4.055246 0.239587 6.236815 27 1 0 5.631169 -0.065118 3.632503 28 1 0 4.487556 -0.136031 1.588379 29 1 0 2.448808 -0.142589 0.225846 30 1 0 -1.128398 -0.042515 -0.438539 31 1 0 0.447828 0.781051 -0.599102 32 1 0 0.375789 -1.004178 -0.478363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428605 0.000000 3 C 2.394609 1.356408 0.000000 4 C 2.841575 2.444478 1.401843 0.000000 5 C 4.232918 3.686628 2.412305 1.392961 0.000000 6 C 5.080814 4.179917 2.826795 2.449339 1.406602 7 C 4.814971 3.619247 2.422326 2.800174 2.411702 8 C 3.659851 2.340793 1.409126 2.429004 2.779686 9 H 3.955523 2.528316 2.150354 3.403165 3.865060 10 H 5.758584 4.470325 3.398783 3.885758 3.403541 11 C 6.497763 5.634245 4.280335 3.760260 2.464316 12 C 7.580878 6.569566 5.251939 4.965302 3.754492 13 C 8.931526 7.987701 6.651553 6.216514 4.904193 14 C 10.136676 9.084280 7.788884 7.520615 6.268156 15 C 11.375119 10.370889 9.057142 8.691696 7.385944 16 C 12.548638 11.476329 10.193262 9.930664 8.660300 17 C 12.623941 11.455103 10.235148 10.152398 8.972406 18 C 11.534609 10.318483 9.145390 9.183055 8.089738 19 C 10.240896 9.068084 7.854396 7.822375 6.703975 20 H 9.433368 8.216085 7.054324 7.151160 6.142287 21 H 11.774818 10.499306 9.404782 9.587761 8.594330 22 H 13.618989 12.420517 11.226352 11.193064 10.033541 23 H 13.494571 12.455213 11.158275 10.833453 9.533291 24 H 11.479721 10.575147 9.235969 8.719282 7.365814 25 O 9.225912 8.436241 7.080262 6.412543 5.030506 26 H 7.608677 6.454432 5.218807 5.223307 4.199868 27 H 6.845664 6.172811 4.826498 4.010156 2.617962 28 H 4.884377 4.576653 3.392744 2.141069 1.087058 29 H 2.555760 2.742069 2.169870 1.083423 2.145407 30 H 1.090389 2.018276 3.263512 3.905207 5.289373 31 H 1.095879 2.091631 2.722422 2.832118 4.165231 32 H 1.095887 2.091463 2.721791 2.831418 4.163997 6 7 8 9 10 6 C 0.000000 7 C 1.414404 0.000000 8 C 2.436108 1.382506 0.000000 9 H 3.425645 2.154267 1.085575 0.000000 10 H 2.171870 1.085710 2.129962 2.466766 0.000000 11 C 1.454481 2.528186 3.787325 4.678612 2.775811 12 C 2.526362 3.076307 4.455716 5.145897 2.811007 13 C 3.851801 4.546560 5.922481 6.619271 4.252571 14 C 5.089056 5.505005 6.879390 7.413988 4.951556 15 C 6.300451 6.823379 8.202550 8.763931 6.305557 16 C 7.503527 7.875595 9.236743 9.693558 7.231155 17 C 7.704775 7.840491 9.147730 9.463421 7.054196 18 C 6.762280 6.736813 7.995651 8.241628 5.886789 19 C 5.392105 5.464613 6.769362 7.119535 4.698117 20 H 4.786435 4.664881 5.907939 6.187300 3.832785 21 H 7.229471 7.008913 8.174475 8.286725 6.072194 22 H 8.748305 8.817561 10.097520 10.351260 7.984054 23 H 8.431389 8.872906 10.240497 10.723163 8.260660 24 H 6.428993 7.141186 8.516131 9.176023 6.764617 25 O 4.263516 5.238660 6.564976 7.380475 5.153588 26 H 2.819959 2.836110 4.182202 4.671475 2.209208 27 H 2.161772 3.464251 4.597799 5.570243 3.843183 28 H 2.155435 3.399647 3.866736 4.952070 4.308438 29 H 3.421497 3.883479 3.419866 4.307519 4.969116 30 H 6.050077 5.626143 4.357796 4.411674 6.487737 31 H 5.138872 5.051562 4.032586 4.455444 6.036762 32 H 5.137922 5.050262 4.031411 4.453829 6.034895 11 12 13 14 15 11 C 0.000000 12 C 1.353322 0.000000 13 C 2.456271 1.475283 0.000000 14 C 3.806385 2.563656 1.502380 0.000000 15 C 4.936559 3.812474 2.491299 1.405209 0.000000 16 C 6.197080 4.980575 3.784230 2.431378 1.391838 17 C 6.539003 5.220112 4.310264 2.809106 2.416459 18 C 5.744380 4.400543 3.830007 2.430536 2.789239 19 C 4.351160 3.011740 2.558726 1.404663 2.418683 20 H 3.969060 2.700901 2.800630 2.168535 3.409674 21 H 6.367541 5.043969 4.707377 3.412012 3.875471 22 H 7.610656 6.282990 5.396660 3.895613 3.401266 23 H 7.083536 5.927007 4.642281 3.413937 2.151193 24 H 5.003972 4.089841 2.650652 2.145381 1.084950 25 O 2.814030 2.370550 1.236447 2.369658 2.791007 26 H 2.125753 1.084061 2.208424 2.742903 4.102959 27 H 1.089444 2.077981 2.598472 4.089790 5.002964 28 H 2.657803 4.010225 4.897655 6.356667 7.337783 29 H 4.609618 5.884975 7.046139 8.411720 9.526388 30 H 7.488056 8.513233 9.897837 11.052043 12.316953 31 H 6.494430 7.633692 8.930047 10.176664 11.406593 32 H 6.493721 7.639246 8.929831 10.195436 11.364529 16 17 18 19 20 16 C 0.000000 17 C 1.398838 0.000000 18 C 2.418955 1.396434 0.000000 19 C 2.793920 2.419878 1.395511 0.000000 20 H 3.878478 3.394853 2.141932 1.084842 0.000000 21 H 3.404783 2.156936 1.086277 2.151846 2.458443 22 H 2.159077 1.086510 2.156411 3.404158 4.288725 23 H 1.086454 2.158779 3.404295 3.880368 4.964925 24 H 2.159294 3.405803 3.874049 3.394973 4.299577 25 O 4.176973 5.005092 4.787970 3.641808 3.997767 26 H 5.060705 5.018746 3.993550 2.672831 2.069955 27 H 6.351220 6.896694 6.275756 4.904213 4.704209 28 H 8.674526 9.140362 8.385197 6.990167 6.564231 29 H 10.805371 11.098741 10.171544 8.796937 8.162016 30 H 13.454827 13.464204 12.331866 11.074393 10.223217 31 H 12.606248 12.713086 11.635225 10.319926 9.521145 32 H 12.580208 12.754294 11.739712 10.420929 9.690218 21 22 23 24 25 21 H 0.000000 22 H 2.485623 0.000000 23 H 4.303811 2.488156 0.000000 24 H 4.960233 4.306020 2.490509 0.000000 25 O 5.745163 6.066673 4.825047 2.451602 0.000000 26 H 4.450571 6.020424 6.082445 4.610466 3.314629 27 H 7.011092 7.982771 7.132494 4.844412 2.439930 28 H 8.994124 10.220675 9.471153 7.167773 4.753235 29 H 10.610251 12.152528 11.672812 9.469586 7.101068 30 H 12.505864 14.435070 14.419420 12.463954 10.247307 31 H 11.898815 13.722286 13.545913 11.482575 9.152203 32 H 12.057664 13.769540 13.481519 11.384522 9.127587 26 27 28 29 30 26 H 0.000000 27 H 3.059218 0.000000 28 H 4.683582 2.343357 0.000000 29 H 6.233654 4.662481 2.452148 0.000000 30 H 8.456363 7.890857 5.971271 3.639756 0.000000 31 H 7.748316 6.744591 4.684603 2.353205 1.785646 32 H 7.757510 6.737957 4.683132 2.352797 1.785766 31 32 31 H 0.000000 32 H 1.790757 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.718393 -0.154872 0.021029 2 8 0 -5.590430 -1.020512 -0.117814 3 6 0 -4.347462 -0.480368 -0.061985 4 6 0 -4.074766 0.881978 0.124598 5 6 0 -2.751089 1.314117 0.163040 6 6 0 -1.670721 0.424501 0.021916 7 6 0 -1.972305 -0.944504 -0.166252 8 6 0 -3.280624 -1.389394 -0.207469 9 1 0 -3.511517 -2.440159 -0.352563 10 1 0 -1.170144 -1.666861 -0.282463 11 6 0 -0.315447 0.949804 0.074869 12 6 0 0.850586 0.268410 -0.012020 13 6 0 2.140404 0.982397 0.043218 14 6 0 3.412630 0.183601 0.020648 15 6 0 4.607432 0.858939 -0.280984 16 6 0 5.821444 0.178824 -0.309794 17 6 0 5.863023 -1.189313 -0.021314 18 6 0 4.684830 -1.869239 0.294265 19 6 0 3.465964 -1.189855 0.310222 20 1 0 2.565365 -1.734658 0.572887 21 1 0 4.713584 -2.929323 0.529619 22 1 0 6.810042 -1.721580 -0.040066 23 1 0 6.736007 0.711584 -0.554997 24 1 0 4.560198 1.921832 -0.493455 25 8 0 2.197242 2.216669 0.089523 26 1 0 0.860413 -0.807216 -0.146630 27 1 0 -0.232821 2.028625 0.202165 28 1 0 -2.548451 2.372341 0.307240 29 1 0 -4.875663 1.602674 0.238477 30 1 0 -7.595455 -0.798182 -0.055535 31 1 0 -6.715925 0.346509 0.995483 32 1 0 -6.743167 0.595010 -0.777740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583971 0.1303449 0.1208221 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.8857260456 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000092 -0.000007 -0.000051 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19263468. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1015 978. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1683 976. Error on total polarization charges = 0.01015 SCF Done: E(RB3LYP) = -768.572665736 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039575 -0.000003631 0.000104212 2 8 -0.000034141 0.000019577 -0.000108962 3 6 0.000094019 -0.000018972 0.000073655 4 6 -0.000115122 -0.000012241 -0.000119103 5 6 0.000023935 -0.000045516 0.000035444 6 6 0.000186688 -0.000024825 0.000144553 7 6 0.000058466 0.000061928 0.000033053 8 6 -0.000151068 -0.000009390 -0.000062794 9 1 0.000013032 0.000000629 0.000030117 10 1 -0.000027812 0.000011951 0.000012049 11 6 -0.000154325 0.000010216 -0.000230998 12 6 0.000304387 -0.000038988 0.000266002 13 6 -0.000419941 0.000056801 0.000341938 14 6 -0.000069227 0.000027526 -0.000369598 15 6 0.000089737 0.000060731 0.000029277 16 6 0.000038744 -0.000020061 0.000038414 17 6 0.000009433 0.000010889 0.000038638 18 6 -0.000014438 0.000021097 0.000059517 19 6 -0.000042441 -0.000098534 -0.000002539 20 1 -0.000022381 0.000027070 0.000007252 21 1 -0.000043472 -0.000000363 -0.000006774 22 1 0.000003371 -0.000002710 0.000023389 23 1 0.000042393 -0.000000196 -0.000008512 24 1 0.000009616 -0.000018272 -0.000007345 25 8 0.000216741 -0.000117336 -0.000184021 26 1 -0.000020228 0.000028088 -0.000055965 27 1 -0.000005259 0.000076833 0.000002731 28 1 0.000028642 0.000006293 -0.000025684 29 1 0.000017261 -0.000003763 -0.000014991 30 1 -0.000048315 -0.000004135 -0.000024982 31 1 0.000033487 0.000042083 -0.000012330 32 1 0.000037793 -0.000042779 -0.000005643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419941 RMS 0.000102180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298927 RMS 0.000052823 Search for a local minimum. Step number 7 out of a maximum of 164 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= -4.82D-06 DEPred=-3.51D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 1.4270D+00 4.0225D-02 Trust test= 1.37D+00 RLast= 1.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00755 0.01499 0.02029 0.02555 0.02648 Eigenvalues --- 0.02659 0.02667 0.02714 0.02771 0.02780 Eigenvalues --- 0.02788 0.02791 0.02803 0.02808 0.02811 Eigenvalues --- 0.02813 0.02818 0.02823 0.02826 0.02832 Eigenvalues --- 0.02835 0.02840 0.02858 0.02871 0.02875 Eigenvalues --- 0.02881 0.04810 0.10221 0.10708 0.15050 Eigenvalues --- 0.15783 0.15959 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16030 0.16152 0.16378 0.20884 0.21998 Eigenvalues --- 0.21999 0.22015 0.22240 0.22754 0.23388 Eigenvalues --- 0.23941 0.24779 0.24952 0.25000 0.25368 Eigenvalues --- 0.25611 0.30134 0.31920 0.32078 0.32453 Eigenvalues --- 0.33148 0.33185 0.33206 0.33267 0.33303 Eigenvalues --- 0.33467 0.33515 0.33612 0.33836 0.34879 Eigenvalues --- 0.35969 0.41789 0.43245 0.50044 0.50158 Eigenvalues --- 0.50274 0.50675 0.50899 0.52026 0.54365 Eigenvalues --- 0.55232 0.55707 0.55899 0.56037 0.56247 Eigenvalues --- 0.56617 0.57064 0.57363 0.61368 1.01665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.66155653D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55321 -1.29339 -0.25034 -0.00948 Iteration 1 RMS(Cart)= 0.01101888 RMS(Int)= 0.00003189 Iteration 2 RMS(Cart)= 0.00005348 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69967 -0.00006 -0.00004 -0.00018 -0.00022 2.69945 R2 2.06054 0.00005 -0.00058 0.00054 -0.00004 2.06050 R3 2.07091 0.00005 -0.00099 0.00077 -0.00022 2.07070 R4 2.07093 0.00005 -0.00104 0.00079 -0.00025 2.07068 R5 2.56324 0.00007 0.00026 0.00005 0.00031 2.56355 R6 2.64910 0.00000 -0.00062 0.00025 -0.00037 2.64873 R7 2.66286 0.00002 -0.00006 0.00003 -0.00003 2.66284 R8 2.63232 0.00011 0.00058 -0.00006 0.00051 2.63283 R9 2.04737 0.00002 -0.00055 0.00038 -0.00017 2.04720 R10 2.65809 0.00008 -0.00099 0.00063 -0.00036 2.65773 R11 2.05424 0.00004 -0.00079 0.00058 -0.00021 2.05403 R12 2.67284 0.00007 -0.00041 0.00033 -0.00008 2.67276 R13 2.74857 -0.00010 -0.00025 -0.00016 -0.00042 2.74815 R14 2.61256 0.00012 0.00003 0.00023 0.00026 2.61282 R15 2.05170 0.00001 -0.00058 0.00038 -0.00020 2.05149 R16 2.05144 0.00000 -0.00057 0.00033 -0.00024 2.05119 R17 2.55741 0.00017 -0.00117 0.00099 -0.00017 2.55723 R18 2.05875 -0.00001 0.00022 -0.00016 0.00006 2.05881 R19 2.78788 -0.00020 0.00116 -0.00113 0.00003 2.78791 R20 2.04858 -0.00002 -0.00055 0.00026 -0.00030 2.04828 R21 2.83909 -0.00019 0.00167 -0.00139 0.00028 2.83937 R22 2.33655 0.00030 -0.00186 0.00129 -0.00056 2.33598 R23 2.65546 0.00013 -0.00078 0.00067 -0.00011 2.65535 R24 2.65443 0.00006 -0.00082 0.00049 -0.00033 2.65410 R25 2.63019 0.00007 0.00027 -0.00003 0.00024 2.63043 R26 2.05026 0.00002 -0.00073 0.00048 -0.00025 2.05000 R27 2.64342 0.00007 0.00005 0.00007 0.00012 2.64354 R28 2.05310 0.00003 -0.00074 0.00054 -0.00020 2.05290 R29 2.63888 0.00007 -0.00016 0.00020 0.00003 2.63891 R30 2.05321 0.00002 -0.00069 0.00048 -0.00022 2.05299 R31 2.63713 0.00008 0.00054 -0.00013 0.00041 2.63754 R32 2.05277 0.00003 -0.00078 0.00053 -0.00024 2.05252 R33 2.05005 0.00002 -0.00084 0.00056 -0.00028 2.04978 A1 1.84499 0.00003 0.00047 0.00003 0.00050 1.84548 A2 1.94106 -0.00002 0.00045 -0.00042 0.00003 1.94109 A3 1.94082 -0.00002 0.00046 -0.00043 0.00002 1.94084 A4 1.91153 0.00001 -0.00049 0.00034 -0.00015 1.91137 A5 1.91171 0.00001 -0.00045 0.00034 -0.00011 1.91159 A6 1.91251 -0.00000 -0.00042 0.00016 -0.00026 1.91225 A7 2.06943 -0.00002 -0.00024 -0.00004 -0.00029 2.06915 A8 2.17820 -0.00005 0.00063 -0.00058 0.00004 2.17824 A9 2.01821 0.00002 -0.00078 0.00055 -0.00023 2.01798 A10 2.08678 0.00003 0.00015 0.00004 0.00019 2.08697 A11 2.08290 -0.00002 -0.00018 -0.00004 -0.00022 2.08268 A12 2.11373 0.00003 0.00083 -0.00021 0.00062 2.11435 A13 2.08655 -0.00001 -0.00066 0.00025 -0.00040 2.08615 A14 2.13045 0.00003 0.00005 0.00018 0.00023 2.13068 A15 2.07465 -0.00003 -0.00078 0.00019 -0.00059 2.07405 A16 2.07809 -0.00001 0.00074 -0.00037 0.00037 2.07846 A17 2.05075 -0.00005 0.00013 -0.00030 -0.00017 2.05057 A18 2.07557 -0.00002 0.00061 -0.00043 0.00018 2.07575 A19 2.15687 0.00007 -0.00074 0.00074 -0.00000 2.15686 A20 2.11439 0.00002 0.00006 0.00008 0.00014 2.11454 A21 2.09518 0.00002 0.00003 0.00018 0.00021 2.09539 A22 2.07361 -0.00004 -0.00010 -0.00026 -0.00036 2.07326 A23 2.10110 -0.00001 -0.00021 0.00005 -0.00017 2.10093 A24 2.06825 0.00004 0.00045 0.00007 0.00053 2.06877 A25 2.11384 -0.00003 -0.00024 -0.00012 -0.00036 2.11348 A26 2.23783 0.00005 -0.00038 0.00050 0.00012 2.23795 A27 2.01813 -0.00002 -0.00040 0.00006 -0.00034 2.01779 A28 2.02722 -0.00003 0.00079 -0.00057 0.00022 2.02745 A29 2.10274 0.00001 -0.00074 0.00053 -0.00021 2.10254 A30 2.11223 -0.00006 0.00024 -0.00062 -0.00039 2.11184 A31 2.06795 0.00005 0.00051 0.00011 0.00062 2.06857 A32 2.07427 0.00006 -0.00005 0.00036 0.00030 2.07457 A33 2.12317 -0.00007 -0.00016 -0.00026 -0.00043 2.12274 A34 2.08563 0.00001 0.00022 -0.00009 0.00013 2.08576 A35 2.05749 0.00001 -0.00218 0.00117 -0.00101 2.05649 A36 2.15188 0.00004 0.00204 -0.00081 0.00122 2.15310 A37 2.07360 -0.00006 0.00013 -0.00035 -0.00021 2.07339 A38 2.10742 0.00004 0.00008 0.00018 0.00027 2.10768 A39 2.06672 -0.00002 0.00012 -0.00011 0.00001 2.06673 A40 2.10904 -0.00002 -0.00020 -0.00007 -0.00027 2.10877 A41 2.09391 -0.00001 0.00002 -0.00007 -0.00005 2.09386 A42 2.09358 -0.00002 -0.00012 -0.00008 -0.00020 2.09338 A43 2.09570 0.00003 0.00010 0.00015 0.00025 2.09594 A44 2.09179 -0.00001 -0.00028 0.00007 -0.00020 2.09159 A45 2.09611 0.00000 0.00017 -0.00007 0.00010 2.09621 A46 2.09528 0.00001 0.00011 -0.00000 0.00011 2.09539 A47 2.09724 0.00001 -0.00002 0.00008 0.00006 2.09729 A48 2.09646 0.00003 0.00007 0.00019 0.00026 2.09673 A49 2.08948 -0.00004 -0.00005 -0.00027 -0.00032 2.08916 A50 2.10229 0.00002 0.00007 0.00009 0.00015 2.10245 A51 2.10532 0.00001 0.00093 -0.00031 0.00062 2.10594 A52 2.07529 -0.00003 -0.00099 0.00022 -0.00077 2.07452 D1 3.14110 -0.00001 -0.00194 0.00034 -0.00160 3.13950 D2 -1.06885 0.00001 -0.00201 0.00054 -0.00147 -1.07033 D3 1.06778 -0.00002 -0.00192 0.00015 -0.00177 1.06601 D4 0.00041 0.00001 0.00161 -0.00030 0.00131 0.00172 D5 -3.14039 0.00000 0.00112 -0.00029 0.00083 -3.13956 D6 -3.14081 -0.00001 -0.00034 -0.00015 -0.00049 -3.14130 D7 0.00007 -0.00000 0.00011 -0.00021 -0.00010 -0.00003 D8 -0.00004 -0.00000 0.00017 -0.00016 0.00001 -0.00004 D9 3.14084 0.00000 0.00062 -0.00022 0.00040 3.14123 D10 3.14149 0.00000 0.00002 0.00014 0.00016 -3.14154 D11 0.00084 0.00000 -0.00017 0.00012 -0.00005 0.00079 D12 0.00064 -0.00000 -0.00044 0.00015 -0.00029 0.00035 D13 -3.14000 -0.00000 -0.00063 0.00013 -0.00050 -3.14050 D14 -0.00151 0.00001 0.00024 0.00021 0.00045 -0.00106 D15 3.14067 0.00000 -0.00004 0.00018 0.00014 3.14081 D16 3.14079 0.00000 -0.00021 0.00027 0.00006 3.14085 D17 -0.00022 -0.00000 -0.00049 0.00024 -0.00025 -0.00046 D18 0.00236 -0.00001 -0.00035 -0.00024 -0.00059 0.00177 D19 -3.13997 -0.00001 -0.00074 -0.00008 -0.00082 -3.14079 D20 -3.13982 -0.00000 -0.00007 -0.00021 -0.00028 -3.14010 D21 0.00104 -0.00001 -0.00046 -0.00005 -0.00051 0.00053 D22 -0.00172 0.00000 0.00007 0.00023 0.00029 -0.00143 D23 3.13872 0.00001 0.00082 -0.00000 0.00082 3.13954 D24 3.14064 0.00001 0.00047 0.00006 0.00053 3.14117 D25 -0.00210 0.00001 0.00123 -0.00017 0.00106 -0.00104 D26 3.11704 0.00008 0.00922 -0.00068 0.00853 3.12557 D27 -0.02280 0.00007 0.00637 0.00067 0.00704 -0.01576 D28 -0.02534 0.00008 0.00881 -0.00051 0.00829 -0.01705 D29 3.11801 0.00007 0.00596 0.00083 0.00679 3.12480 D30 0.00027 -0.00000 0.00033 -0.00019 0.00014 0.00040 D31 3.14089 0.00000 0.00052 -0.00017 0.00035 3.14124 D32 -3.14019 -0.00000 -0.00042 0.00003 -0.00038 -3.14057 D33 0.00043 -0.00000 -0.00023 0.00005 -0.00017 0.00026 D34 3.12583 0.00001 -0.00045 0.00083 0.00038 3.12621 D35 0.00946 -0.00001 -0.00098 0.00011 -0.00087 0.00859 D36 -0.01752 0.00001 0.00241 -0.00052 0.00188 -0.01564 D37 -3.13390 -0.00001 0.00188 -0.00125 0.00063 -3.13326 D38 3.08265 -0.00000 0.00081 -0.00026 0.00055 3.08320 D39 -0.07582 0.00001 0.00069 -0.00008 0.00061 -0.07521 D40 -0.08353 0.00001 0.00132 0.00044 0.00176 -0.08177 D41 3.04118 0.00003 0.00120 0.00061 0.00182 3.04300 D42 2.85340 0.00010 0.00972 0.00039 0.01010 2.86350 D43 -0.31048 0.00011 0.00908 0.00127 0.01035 -0.30013 D44 -0.27168 0.00008 0.00984 0.00021 0.01005 -0.26164 D45 2.84763 0.00009 0.00919 0.00110 0.01029 2.85792 D46 3.13437 0.00001 -0.00038 0.00045 0.00008 3.13445 D47 -0.01023 0.00000 -0.00024 0.00029 0.00005 -0.01018 D48 0.01404 -0.00001 0.00021 -0.00039 -0.00018 0.01386 D49 -3.13057 -0.00001 0.00035 -0.00055 -0.00020 -3.13077 D50 -3.12208 -0.00001 0.00011 -0.00068 -0.00056 -3.12264 D51 -0.00618 -0.00001 0.00006 -0.00061 -0.00055 -0.00673 D52 -0.00296 -0.00000 -0.00056 0.00024 -0.00032 -0.00328 D53 3.11294 -0.00000 -0.00061 0.00030 -0.00031 3.11263 D54 -0.01295 0.00001 0.00022 0.00026 0.00048 -0.01247 D55 3.13014 0.00001 -0.00027 0.00052 0.00025 3.13038 D56 3.13173 0.00001 0.00008 0.00043 0.00050 3.13223 D57 -0.00837 0.00001 -0.00041 0.00068 0.00027 -0.00810 D58 0.00064 -0.00000 -0.00030 0.00002 -0.00028 0.00036 D59 -3.13814 -0.00001 -0.00009 -0.00024 -0.00033 -3.13847 D60 3.14074 -0.00000 0.00019 -0.00024 -0.00005 3.14069 D61 0.00195 -0.00001 0.00040 -0.00050 -0.00010 0.00186 D62 0.01036 -0.00000 -0.00005 -0.00017 -0.00022 0.01014 D63 -3.12992 -0.00001 0.00038 -0.00049 -0.00011 -3.13003 D64 -3.13404 -0.00000 -0.00026 0.00009 -0.00017 -3.13422 D65 0.00887 -0.00000 0.00017 -0.00022 -0.00006 0.00881 D66 -0.00916 0.00001 0.00048 0.00004 0.00053 -0.00864 D67 -3.12550 0.00001 0.00050 -0.00001 0.00049 -3.12500 D68 3.13112 0.00001 0.00005 0.00036 0.00041 3.13153 D69 0.01479 0.00001 0.00008 0.00030 0.00038 0.01516 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.046737 0.001800 NO RMS Displacement 0.011017 0.001200 NO Predicted change in Energy=-3.746739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078271 -0.069925 -0.144385 2 8 0 -0.075376 0.037783 1.280035 3 6 0 1.116208 0.030954 1.928393 4 6 0 2.366473 -0.073053 1.303388 5 6 0 3.521419 -0.068845 2.082604 6 6 0 3.476416 0.038119 3.484219 7 6 0 2.202754 0.140896 4.090557 8 6 0 1.046949 0.137855 3.331737 9 1 0 0.069966 0.216457 3.798125 10 1 0 2.119398 0.223516 5.169799 11 6 0 4.724680 0.036513 4.230348 12 6 0 4.900989 0.145573 5.567604 13 6 0 6.256130 0.103914 6.149296 14 6 0 6.416447 0.304375 7.629737 15 6 0 7.638117 -0.070663 8.213965 16 6 0 7.855545 0.096128 9.578689 17 6 0 6.856807 0.656513 10.382070 18 6 0 5.643480 1.046714 9.811402 19 6 0 5.421281 0.867697 8.445153 20 1 0 4.477208 1.192646 8.021247 21 1 0 4.868816 1.492209 10.428773 22 1 0 7.025266 0.790368 11.446944 23 1 0 8.801279 -0.208071 10.018235 24 1 0 8.406175 -0.495716 7.576596 25 8 0 7.254522 -0.108544 5.452056 26 1 0 4.053520 0.242908 6.236313 27 1 0 5.630171 -0.065397 3.633139 28 1 0 4.486685 -0.150663 1.589629 29 1 0 2.449278 -0.156795 0.226477 30 1 0 -1.127310 -0.045340 -0.440716 31 1 0 0.452431 0.769936 -0.606650 32 1 0 0.372652 -1.013553 -0.471365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428489 0.000000 3 C 2.394444 1.356572 0.000000 4 C 2.841272 2.444475 1.401646 0.000000 5 C 4.232877 3.686790 2.412215 1.393232 0.000000 6 C 5.080772 4.180151 2.826876 2.449563 1.406411 7 C 4.814795 3.619330 2.422318 2.800159 2.411379 8 C 3.659605 2.340750 1.409113 2.428956 2.779580 9 H 3.955676 2.528603 2.150566 3.403157 3.864834 10 H 5.758160 4.470100 3.398556 3.885632 3.403221 11 C 6.497535 5.634261 4.280199 3.760351 2.464091 12 C 7.580652 6.569557 5.251815 4.965391 3.754253 13 C 8.931140 7.987618 6.651326 6.216395 4.903720 14 C 10.136983 9.084798 7.789263 7.521132 6.268266 15 C 11.375616 10.372517 9.058368 8.691738 7.385174 16 C 12.550345 11.479136 10.195584 9.931723 8.660436 17 C 12.626530 11.457968 10.237698 10.154695 8.973967 18 C 11.537027 10.320246 9.147119 9.185801 8.092091 19 C 10.242283 9.068678 7.855059 7.824428 6.705864 20 H 9.435253 8.216062 7.054694 7.154496 6.145923 21 H 11.777334 10.500467 9.406051 9.590851 8.597145 22 H 13.622013 12.423830 11.229269 11.195605 10.035241 23 H 13.496085 12.458394 11.160779 10.833906 9.532604 24 H 11.479576 10.576768 9.237056 8.718359 7.363899 25 O 9.224505 8.435317 7.079163 6.411375 5.029000 26 H 7.608079 6.454034 5.218323 5.222998 4.199240 27 H 6.845145 6.172602 4.826107 4.009928 2.617443 28 H 4.883866 4.576435 3.392324 2.140854 1.086948 29 H 2.556089 2.742576 2.169987 1.083331 2.145327 30 H 1.090367 2.018529 3.263721 3.905021 5.289459 31 H 1.095765 2.091461 2.722708 2.832390 4.165853 32 H 1.095756 2.091276 2.720792 2.830126 4.162928 6 7 8 9 10 6 C 0.000000 7 C 1.414364 0.000000 8 C 2.436291 1.382644 0.000000 9 H 3.425528 2.154068 1.085445 0.000000 10 H 2.171877 1.085604 2.129779 2.466112 0.000000 11 C 1.454261 2.527954 3.787279 4.678201 2.775794 12 C 2.526153 3.076063 4.455647 5.145373 2.810974 13 C 3.851463 4.546386 5.922446 6.618859 4.252795 14 C 5.089203 5.505245 6.879829 7.413959 4.952016 15 C 6.300958 6.825717 8.205067 8.766925 6.309496 16 C 7.504844 7.878809 9.240299 9.697661 7.235877 17 C 7.706477 7.842780 9.150446 9.465896 7.056791 18 C 6.763628 6.736999 7.996260 8.240927 5.885685 19 C 5.392732 5.463484 6.768639 7.117271 4.695247 20 H 4.787393 4.661506 5.905147 6.181543 3.824818 21 H 7.230490 7.007632 8.173669 8.283839 6.068417 22 H 8.750154 8.820139 10.100626 10.354226 7.986953 23 H 8.432564 8.876917 10.244928 10.728737 8.266869 24 H 6.429234 7.144241 8.519299 9.180219 6.770047 25 O 4.262390 5.237963 6.564330 7.379631 5.153584 26 H 2.819398 2.835491 4.181754 4.670563 2.208768 27 H 2.161377 3.463954 4.597617 5.569788 3.843217 28 H 2.155400 3.399410 3.866519 4.951731 4.308326 29 H 3.421387 3.883364 3.419940 4.307797 4.968892 30 H 6.050321 5.626407 4.358023 4.412458 6.487779 31 H 5.139578 5.052038 4.032849 4.455858 6.036946 32 H 5.136732 5.049076 4.030385 4.453436 6.033589 11 12 13 14 15 11 C 0.000000 12 C 1.353230 0.000000 13 C 2.456062 1.475299 0.000000 14 C 3.806530 2.564024 1.502529 0.000000 15 C 4.936476 3.813378 2.490627 1.405152 0.000000 16 C 6.197629 4.982032 3.784035 2.431621 1.391964 17 C 6.540187 5.221624 4.310749 2.809494 2.416590 18 C 5.745681 4.401496 3.830827 2.430680 2.789070 19 C 4.352091 3.012051 2.559551 1.404489 2.418332 20 H 3.970994 2.701169 2.802517 2.168629 3.409462 21 H 6.368697 5.044346 4.708071 3.411849 3.875173 22 H 7.611849 6.284501 5.397024 3.895885 3.401340 23 H 7.083651 5.928359 4.641531 3.413934 2.151097 24 H 5.003404 4.090676 2.649422 2.145225 1.084815 25 O 2.813131 2.370030 1.236150 2.369634 2.788677 26 H 2.125311 1.083905 2.208706 2.743872 4.105943 27 H 1.089476 2.078069 2.598371 4.089958 5.001584 28 H 2.658020 4.010447 4.897581 6.357196 7.336194 29 H 4.609318 5.884722 7.045557 8.411859 9.525305 30 H 7.488080 8.513328 9.897763 11.052727 12.318151 31 H 6.495120 7.635504 8.931367 10.179602 11.408065 32 H 6.492218 7.636659 8.927329 10.192755 11.362701 16 17 18 19 20 16 C 0.000000 17 C 1.398903 0.000000 18 C 2.418884 1.396453 0.000000 19 C 2.793897 2.420120 1.395727 0.000000 20 H 3.878290 3.394616 2.141528 1.084694 0.000000 21 H 3.404737 2.157006 1.086148 2.151739 2.457495 22 H 2.159099 1.086395 2.156396 3.404335 4.288337 23 H 1.086348 2.158900 3.404256 3.880238 4.964631 24 H 2.159131 3.405709 3.873749 3.394537 4.299426 25 O 4.175190 5.004850 4.788942 3.643137 4.000913 26 H 5.064426 5.021632 3.994413 2.672098 2.065793 27 H 6.350428 6.897380 6.277571 4.906096 4.708235 28 H 8.673822 9.141992 8.388648 6.993477 6.570408 29 H 10.805348 11.100624 10.174583 8.799376 8.166512 30 H 13.457346 13.467420 12.334589 11.075935 10.224874 31 H 12.609569 12.719311 11.642998 10.326382 9.529854 32 H 12.578897 12.752664 11.737190 10.417872 9.687061 21 22 23 24 25 21 H 0.000000 22 H 2.485866 0.000000 23 H 4.303923 2.488436 0.000000 24 H 4.959805 4.305870 2.490070 0.000000 25 O 5.746452 6.066241 4.822069 2.447423 0.000000 26 H 4.449965 6.023426 6.086668 4.613842 3.314361 27 H 7.013304 7.983368 7.130619 4.841718 2.439024 28 H 8.998639 10.222357 9.468918 7.164163 4.751951 29 H 10.614152 12.154656 11.671721 9.466982 7.099251 30 H 12.508532 14.438815 14.421963 12.464649 10.246163 31 H 11.908262 13.729229 13.547987 11.481701 9.151398 32 H 12.054350 13.767988 13.480440 11.383116 9.125026 26 27 28 29 30 26 H 0.000000 27 H 3.058985 0.000000 28 H 4.683396 2.343238 0.000000 29 H 6.233096 4.661736 2.451377 0.000000 30 H 8.456169 7.890517 5.970790 3.639994 0.000000 31 H 7.750596 6.744078 4.684693 2.353790 1.785439 32 H 7.753736 6.737022 4.681618 2.352317 1.785571 31 32 31 H 0.000000 32 H 1.790391 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.718863 -0.152613 0.013285 2 8 0 -5.591244 -1.020323 -0.113733 3 6 0 -4.348039 -0.480172 -0.059258 4 6 0 -4.075214 0.883387 0.116484 5 6 0 -2.751075 1.314955 0.155233 6 6 0 -1.670908 0.423810 0.024498 7 6 0 -1.972876 -0.946536 -0.152675 8 6 0 -3.281439 -1.391149 -0.193736 9 1 0 -3.512065 -2.443011 -0.330079 10 1 0 -1.171105 -1.670552 -0.259916 11 6 0 -0.315647 0.948675 0.076053 12 6 0 0.850124 0.267049 -0.011104 13 6 0 2.139981 0.981073 0.043169 14 6 0 3.412574 0.182607 0.019648 15 6 0 4.607866 0.861862 -0.270768 16 6 0 5.823058 0.183626 -0.300269 17 6 0 5.865160 -1.187119 -0.024198 18 6 0 4.686331 -1.871164 0.279980 19 6 0 3.466474 -1.193145 0.297122 20 1 0 2.566006 -1.741858 0.551352 21 1 0 4.714919 -2.933227 0.505636 22 1 0 6.812781 -1.718047 -0.043762 23 1 0 6.737757 0.719951 -0.536557 24 1 0 4.560359 1.926387 -0.474122 25 8 0 2.196278 2.215072 0.089492 26 1 0 0.859246 -0.808634 -0.144039 27 1 0 -0.232989 2.027804 0.200976 28 1 0 -2.548724 2.374219 0.291135 29 1 0 -4.875538 1.605826 0.222171 30 1 0 -7.596508 -0.795317 -0.061357 31 1 0 -6.719810 0.356983 0.983342 32 1 0 -6.739649 0.590595 -0.791631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5602983 0.1303262 0.1207796 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.8935943751 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000003 -0.000018 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19202700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2228 763. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1263 688. Error on total polarization charges = 0.01016 SCF Done: E(RB3LYP) = -768.572670644 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056601 0.000009484 0.000063282 2 8 0.000025389 -0.000006463 -0.000057009 3 6 -0.000163751 0.000018073 0.000057357 4 6 0.000168155 -0.000003106 0.000069079 5 6 -0.000154967 -0.000030079 -0.000220077 6 6 0.000035492 -0.000011830 0.000165145 7 6 -0.000131455 0.000045965 -0.000059683 8 6 0.000117760 -0.000019489 0.000013308 9 1 -0.000079550 0.000002894 0.000021231 10 1 -0.000008935 0.000018183 0.000086776 11 6 -0.000013806 -0.000097166 -0.000289909 12 6 0.000351866 0.000068935 0.000248325 13 6 -0.000843875 0.000089636 0.000572763 14 6 0.000096121 -0.000004394 -0.000485432 15 6 0.000143428 0.000052589 0.000309794 16 6 -0.000090701 -0.000009738 -0.000102411 17 6 -0.000005203 -0.000014294 -0.000095484 18 6 0.000057855 -0.000050241 -0.000144409 19 6 -0.000070765 0.000004015 0.000243044 20 1 -0.000089574 0.000017720 -0.000053663 21 1 -0.000089041 0.000032611 0.000058682 22 1 0.000016237 0.000011811 0.000099691 23 1 0.000098277 -0.000009486 0.000040403 24 1 0.000054153 -0.000041698 -0.000070021 25 8 0.000563369 -0.000145575 -0.000388833 26 1 -0.000075914 0.000014728 0.000019230 27 1 -0.000004006 0.000076649 0.000045225 28 1 0.000119942 0.000005683 -0.000020308 29 1 -0.000025949 -0.000013541 -0.000072131 30 1 -0.000078901 0.000002221 0.000016010 31 1 0.000072363 0.000115723 -0.000042564 32 1 0.000062585 -0.000129821 -0.000027412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843875 RMS 0.000166849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699234 RMS 0.000083306 Search for a local minimum. Step number 8 out of a maximum of 164 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 8 DE= -4.91D-06 DEPred=-3.75D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 1.4270D+00 7.8967D-02 Trust test= 1.31D+00 RLast= 2.63D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00432 0.01494 0.02029 0.02555 0.02654 Eigenvalues --- 0.02659 0.02666 0.02714 0.02771 0.02781 Eigenvalues --- 0.02789 0.02798 0.02803 0.02808 0.02811 Eigenvalues --- 0.02813 0.02820 0.02824 0.02829 0.02833 Eigenvalues --- 0.02835 0.02847 0.02859 0.02871 0.02880 Eigenvalues --- 0.02900 0.04798 0.10217 0.10705 0.14847 Eigenvalues --- 0.15863 0.15963 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16073 0.16249 0.16432 0.20824 0.21997 Eigenvalues --- 0.22000 0.22019 0.22253 0.22609 0.23357 Eigenvalues --- 0.23937 0.24938 0.24987 0.25111 0.25380 Eigenvalues --- 0.25845 0.30399 0.31920 0.32111 0.32397 Eigenvalues --- 0.33147 0.33181 0.33208 0.33266 0.33303 Eigenvalues --- 0.33469 0.33517 0.33629 0.33836 0.35096 Eigenvalues --- 0.36311 0.41619 0.43377 0.50147 0.50182 Eigenvalues --- 0.50327 0.50805 0.51128 0.52054 0.54543 Eigenvalues --- 0.55629 0.55720 0.55897 0.56146 0.56247 Eigenvalues --- 0.56683 0.57069 0.57452 0.66146 1.15973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.57834653D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22781 -1.35268 0.15234 -0.03658 0.00911 Iteration 1 RMS(Cart)= 0.01311712 RMS(Int)= 0.00004602 Iteration 2 RMS(Cart)= 0.00007567 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69945 -0.00001 -0.00027 0.00010 -0.00017 2.69928 R2 2.06050 0.00007 -0.00008 0.00011 0.00003 2.06052 R3 2.07070 0.00014 -0.00026 0.00032 0.00006 2.07076 R4 2.07068 0.00014 -0.00030 0.00033 0.00003 2.07071 R5 2.56355 0.00000 0.00033 -0.00006 0.00027 2.56382 R6 2.64873 0.00011 -0.00043 0.00031 -0.00012 2.64861 R7 2.66284 0.00004 -0.00004 0.00002 -0.00001 2.66283 R8 2.63283 -0.00006 0.00059 -0.00030 0.00029 2.63311 R9 2.04720 0.00007 -0.00021 0.00014 -0.00007 2.04713 R10 2.65773 0.00020 -0.00041 0.00041 -0.00000 2.65773 R11 2.05403 0.00012 -0.00025 0.00027 0.00002 2.05405 R12 2.67276 0.00014 -0.00008 0.00018 0.00010 2.67286 R13 2.74815 0.00009 -0.00050 0.00016 -0.00034 2.74782 R14 2.61282 0.00000 0.00030 -0.00011 0.00019 2.61301 R15 2.05149 0.00009 -0.00023 0.00024 0.00000 2.05150 R16 2.05119 0.00008 -0.00029 0.00023 -0.00006 2.05113 R17 2.55723 0.00027 -0.00021 0.00036 0.00015 2.55738 R18 2.05881 -0.00004 0.00007 -0.00008 -0.00001 2.05880 R19 2.78791 -0.00015 0.00001 -0.00035 -0.00034 2.78757 R20 2.04828 0.00007 -0.00029 0.00016 -0.00013 2.04815 R21 2.83937 -0.00018 0.00027 -0.00045 -0.00018 2.83919 R22 2.33598 0.00070 -0.00063 0.00080 0.00018 2.33616 R23 2.65535 0.00023 -0.00012 0.00036 0.00024 2.65559 R24 2.65410 0.00017 -0.00040 0.00044 0.00005 2.65415 R25 2.63043 -0.00007 0.00028 -0.00021 0.00006 2.63049 R26 2.05000 0.00010 -0.00031 0.00025 -0.00006 2.04995 R27 2.64354 0.00002 0.00015 -0.00005 0.00010 2.64364 R28 2.05290 0.00010 -0.00025 0.00024 -0.00001 2.05289 R29 2.63891 0.00004 0.00005 -0.00004 0.00001 2.63892 R30 2.05299 0.00010 -0.00026 0.00025 -0.00001 2.05298 R31 2.63754 -0.00008 0.00047 -0.00027 0.00020 2.63774 R32 2.05252 0.00011 -0.00029 0.00028 -0.00002 2.05250 R33 2.04978 0.00010 -0.00029 0.00016 -0.00014 2.04964 A1 1.84548 -0.00005 0.00047 -0.00037 0.00010 1.84558 A2 1.94109 -0.00001 0.00009 0.00000 0.00009 1.94118 A3 1.94084 -0.00001 0.00009 0.00003 0.00012 1.94096 A4 1.91137 0.00003 -0.00019 0.00009 -0.00009 1.91128 A5 1.91159 0.00003 -0.00014 0.00007 -0.00007 1.91152 A6 1.91225 0.00002 -0.00031 0.00016 -0.00014 1.91211 A7 2.06915 0.00004 -0.00039 0.00047 0.00008 2.06923 A8 2.17824 -0.00006 0.00004 -0.00001 0.00002 2.17826 A9 2.01798 0.00005 -0.00028 0.00015 -0.00013 2.01785 A10 2.08697 0.00000 0.00024 -0.00013 0.00011 2.08708 A11 2.08268 0.00002 -0.00026 0.00014 -0.00012 2.08257 A12 2.11435 -0.00004 0.00073 -0.00035 0.00037 2.11473 A13 2.08615 0.00002 -0.00047 0.00021 -0.00026 2.08589 A14 2.13068 -0.00000 0.00026 -0.00009 0.00016 2.13084 A15 2.07405 0.00004 -0.00068 0.00041 -0.00028 2.07378 A16 2.07846 -0.00004 0.00043 -0.00031 0.00012 2.07857 A17 2.05057 -0.00003 -0.00019 0.00001 -0.00019 2.05039 A18 2.07575 -0.00006 0.00020 -0.00025 -0.00005 2.07570 A19 2.15686 0.00009 -0.00001 0.00025 0.00024 2.15710 A20 2.11454 -0.00001 0.00017 -0.00006 0.00010 2.11464 A21 2.09539 0.00001 0.00025 -0.00007 0.00018 2.09557 A22 2.07326 0.00000 -0.00041 0.00013 -0.00028 2.07298 A23 2.10093 0.00002 -0.00021 0.00014 -0.00007 2.10087 A24 2.06877 -0.00003 0.00063 -0.00028 0.00035 2.06912 A25 2.11348 0.00000 -0.00042 0.00014 -0.00028 2.11320 A26 2.23795 0.00006 0.00011 0.00008 0.00018 2.23813 A27 2.01779 0.00001 -0.00037 0.00027 -0.00011 2.01768 A28 2.02745 -0.00007 0.00027 -0.00034 -0.00007 2.02737 A29 2.10254 0.00003 -0.00021 0.00006 -0.00016 2.10238 A30 2.11184 -0.00005 -0.00045 -0.00029 -0.00074 2.11110 A31 2.06857 0.00002 0.00070 0.00022 0.00091 2.06948 A32 2.07457 0.00007 0.00016 0.00073 0.00090 2.07546 A33 2.12274 -0.00003 -0.00038 -0.00029 -0.00067 2.12207 A34 2.08576 -0.00004 0.00023 -0.00044 -0.00021 2.08555 A35 2.05649 0.00017 -0.00107 0.00052 -0.00055 2.05594 A36 2.15310 -0.00010 0.00130 -0.00027 0.00102 2.15413 A37 2.07339 -0.00007 -0.00022 -0.00024 -0.00046 2.07293 A38 2.10768 0.00000 0.00028 0.00005 0.00033 2.10801 A39 2.06673 -0.00002 0.00002 -0.00021 -0.00019 2.06654 A40 2.10877 0.00002 -0.00030 0.00016 -0.00014 2.10863 A41 2.09386 0.00000 -0.00005 0.00004 -0.00001 2.09384 A42 2.09338 0.00000 -0.00024 0.00007 -0.00017 2.09321 A43 2.09594 -0.00000 0.00030 -0.00011 0.00019 2.09613 A44 2.09159 0.00003 -0.00023 0.00007 -0.00016 2.09142 A45 2.09621 -0.00002 0.00011 -0.00002 0.00009 2.09630 A46 2.09539 -0.00002 0.00012 -0.00004 0.00007 2.09546 A47 2.09729 0.00002 0.00006 0.00003 0.00009 2.09738 A48 2.09673 -0.00000 0.00032 -0.00010 0.00022 2.09695 A49 2.08916 -0.00002 -0.00038 0.00007 -0.00031 2.08886 A50 2.10245 0.00000 0.00017 0.00006 0.00023 2.10268 A51 2.10594 -0.00002 0.00068 -0.00017 0.00051 2.10645 A52 2.07452 0.00002 -0.00084 0.00011 -0.00074 2.07378 D1 3.13950 0.00000 -0.00187 0.00048 -0.00139 3.13811 D2 -1.07033 -0.00000 -0.00176 0.00037 -0.00139 -1.07172 D3 1.06601 0.00000 -0.00203 0.00060 -0.00143 1.06458 D4 0.00172 -0.00000 0.00152 -0.00050 0.00102 0.00274 D5 -3.13956 -0.00000 0.00097 -0.00044 0.00054 -3.13902 D6 -3.14130 -0.00000 -0.00057 0.00000 -0.00056 3.14132 D7 -0.00003 -0.00000 -0.00011 -0.00012 -0.00023 -0.00026 D8 -0.00004 -0.00000 0.00000 -0.00006 -0.00006 -0.00009 D9 3.14123 -0.00000 0.00046 -0.00018 0.00028 3.14151 D10 -3.14154 0.00000 0.00018 0.00005 0.00023 -3.14131 D11 0.00079 -0.00000 -0.00006 -0.00006 -0.00012 0.00067 D12 0.00035 0.00000 -0.00034 0.00011 -0.00023 0.00012 D13 -3.14050 -0.00000 -0.00058 -0.00000 -0.00058 -3.14108 D14 -0.00106 0.00001 0.00052 0.00006 0.00058 -0.00048 D15 3.14081 0.00001 0.00017 0.00014 0.00031 3.14112 D16 3.14085 0.00001 0.00007 0.00018 0.00025 3.14110 D17 -0.00046 0.00001 -0.00028 0.00026 -0.00002 -0.00049 D18 0.00177 -0.00001 -0.00069 -0.00009 -0.00078 0.00099 D19 -3.14079 -0.00000 -0.00095 0.00020 -0.00075 -3.14154 D20 -3.14010 -0.00001 -0.00033 -0.00017 -0.00051 -3.14061 D21 0.00053 -0.00000 -0.00060 0.00012 -0.00048 0.00005 D22 -0.00143 0.00001 0.00034 0.00014 0.00048 -0.00095 D23 3.13954 0.00001 0.00097 0.00017 0.00114 3.14068 D24 3.14117 0.00000 0.00062 -0.00017 0.00045 -3.14156 D25 -0.00104 0.00000 0.00124 -0.00014 0.00111 0.00006 D26 3.12557 0.00003 0.01003 -0.00090 0.00913 3.13470 D27 -0.01576 0.00005 0.00826 0.00009 0.00835 -0.00742 D28 -0.01705 0.00004 0.00975 -0.00059 0.00916 -0.00789 D29 3.12480 0.00006 0.00798 0.00040 0.00838 3.13318 D30 0.00040 -0.00000 0.00016 -0.00014 0.00001 0.00042 D31 3.14124 0.00000 0.00041 -0.00004 0.00037 -3.14157 D32 -3.14057 -0.00001 -0.00046 -0.00018 -0.00063 -3.14121 D33 0.00026 -0.00000 -0.00021 -0.00007 -0.00027 -0.00001 D34 3.12621 0.00002 0.00047 0.00029 0.00076 3.12697 D35 0.00859 0.00002 -0.00108 0.00089 -0.00019 0.00839 D36 -0.01564 -0.00001 0.00225 -0.00070 0.00155 -0.01409 D37 -3.13326 -0.00001 0.00070 -0.00011 0.00059 -3.13267 D38 3.08320 -0.00001 0.00035 0.00020 0.00055 3.08375 D39 -0.07521 0.00003 0.00107 0.00046 0.00153 -0.07368 D40 -0.08177 -0.00001 0.00184 -0.00038 0.00146 -0.08031 D41 3.04300 0.00003 0.00256 -0.00013 0.00244 3.04544 D42 2.86350 0.00008 0.01223 0.00038 0.01261 2.87611 D43 -0.30013 0.00010 0.01261 0.00082 0.01343 -0.28670 D44 -0.26164 0.00005 0.01153 0.00013 0.01166 -0.24998 D45 2.85792 0.00007 0.01192 0.00056 0.01248 2.87040 D46 3.13445 0.00001 0.00013 0.00031 0.00044 3.13489 D47 -0.01018 0.00001 0.00011 0.00024 0.00035 -0.00983 D48 0.01386 -0.00001 -0.00025 -0.00011 -0.00036 0.01350 D49 -3.13077 -0.00001 -0.00027 -0.00018 -0.00045 -3.13122 D50 -3.12264 -0.00002 -0.00073 -0.00037 -0.00110 -3.12374 D51 -0.00673 -0.00001 -0.00065 -0.00018 -0.00083 -0.00756 D52 -0.00328 0.00000 -0.00035 0.00009 -0.00027 -0.00355 D53 3.11263 0.00001 -0.00027 0.00027 -0.00000 3.11262 D54 -0.01247 0.00001 0.00059 0.00005 0.00063 -0.01184 D55 3.13038 0.00001 0.00031 0.00026 0.00057 3.13095 D56 3.13223 0.00001 0.00061 0.00012 0.00072 3.13296 D57 -0.00810 0.00001 0.00033 0.00033 0.00066 -0.00743 D58 0.00036 0.00000 -0.00032 0.00004 -0.00027 0.00009 D59 -3.13847 -0.00000 -0.00040 0.00004 -0.00036 -3.13883 D60 3.14069 -0.00000 -0.00004 -0.00017 -0.00021 3.14048 D61 0.00186 -0.00001 -0.00013 -0.00017 -0.00030 0.00156 D62 0.01014 -0.00001 -0.00029 -0.00007 -0.00036 0.00978 D63 -3.13003 -0.00001 -0.00017 -0.00019 -0.00035 -3.13038 D64 -3.13422 -0.00000 -0.00021 -0.00007 -0.00027 -3.13449 D65 0.00881 -0.00001 -0.00009 -0.00018 -0.00027 0.00854 D66 -0.00864 0.00000 0.00062 0.00001 0.00063 -0.00801 D67 -3.12500 -0.00001 0.00052 -0.00017 0.00035 -3.12465 D68 3.13153 0.00001 0.00051 0.00012 0.00063 3.13216 D69 0.01516 -0.00000 0.00040 -0.00005 0.00035 0.01551 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.054429 0.001800 NO RMS Displacement 0.013121 0.001200 NO Predicted change in Energy=-2.786989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077557 -0.074311 -0.146113 2 8 0 -0.074740 0.046101 1.277197 3 6 0 1.116458 0.036705 1.926530 4 6 0 2.366400 -0.080487 1.303355 5 6 0 3.520870 -0.076850 2.083550 6 6 0 3.475641 0.041686 3.484226 7 6 0 2.202128 0.157908 4.088572 8 6 0 1.046793 0.155973 3.328851 9 1 0 0.070186 0.245260 3.794028 10 1 0 2.118262 0.250847 5.166935 11 6 0 4.723247 0.037703 4.231098 12 6 0 4.899139 0.146670 5.568496 13 6 0 6.253901 0.103295 6.150485 14 6 0 6.415334 0.302799 7.630839 15 6 0 7.642831 -0.059853 8.210959 16 6 0 7.862444 0.105920 9.575491 17 6 0 6.859545 0.652320 10.383397 18 6 0 5.640133 1.029828 9.817165 19 6 0 5.416271 0.852417 8.450870 20 1 0 4.467191 1.167979 8.031258 21 1 0 4.861765 1.464204 10.437775 22 1 0 7.029434 0.785095 11.448174 23 1 0 8.813092 -0.188299 10.011199 24 1 0 8.413756 -0.474706 7.570388 25 8 0 7.251956 -0.109025 5.452555 26 1 0 4.051113 0.246009 6.236090 27 1 0 5.628814 -0.066935 3.634488 28 1 0 4.485872 -0.168661 1.591801 29 1 0 2.449803 -0.173662 0.227300 30 1 0 -1.126283 -0.046465 -0.443319 31 1 0 0.458097 0.758365 -0.615684 32 1 0 0.368209 -1.023319 -0.464541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428398 0.000000 3 C 2.394545 1.356715 0.000000 4 C 2.841464 2.444560 1.401583 0.000000 5 C 4.233212 3.686968 2.412208 1.393384 0.000000 6 C 5.081144 4.180455 2.827045 2.449804 1.406410 7 C 4.814919 3.619456 2.422353 2.800223 2.411286 8 C 3.659585 2.340767 1.409107 2.428972 2.779575 9 H 3.955840 2.528855 2.150751 3.403257 3.864804 10 H 5.758110 4.470038 3.398484 3.885692 3.403228 11 C 6.497711 5.634384 4.280183 3.760369 2.463898 12 C 7.581101 6.569995 5.252112 4.965661 3.754255 13 C 8.931184 7.987735 6.651282 6.216197 4.903251 14 C 10.138087 9.086017 7.790252 7.521823 6.268529 15 C 11.377401 10.375413 9.060735 8.692304 7.384849 16 C 12.553314 11.483212 10.199006 9.933251 8.660938 17 C 12.630200 11.461880 10.241125 10.157387 8.975851 18 C 11.540278 10.322720 9.149429 9.188857 8.094740 19 C 10.244466 9.069891 7.856258 7.826812 6.708117 20 H 9.437553 8.216147 7.055132 7.157979 6.149825 21 H 11.780603 10.502204 9.407783 9.594297 8.600344 22 H 13.626276 12.428362 11.233213 11.198682 10.037388 23 H 13.499171 12.463198 11.164707 10.835036 9.532452 24 H 11.480727 10.579700 9.239331 8.717891 7.362338 25 O 9.223234 8.434344 7.078024 6.409784 5.027149 26 H 7.607959 6.453933 5.218076 5.222713 4.198688 27 H 6.845120 6.172531 4.825891 4.009702 2.617047 28 H 4.884069 4.576492 3.392221 2.140826 1.086957 29 H 2.556728 2.742973 2.170125 1.083297 2.145279 30 H 1.090383 2.018536 3.263892 3.905235 5.289804 31 H 1.095797 2.091467 2.723432 2.833373 4.167017 32 H 1.095773 2.091295 2.720431 2.829692 4.162672 6 7 8 9 10 6 C 0.000000 7 C 1.414417 0.000000 8 C 2.436494 1.382744 0.000000 9 H 3.425572 2.153965 1.085414 0.000000 10 H 2.172035 1.085606 2.129695 2.465668 0.000000 11 C 1.454082 2.528004 3.787394 4.678150 2.776179 12 C 2.526173 3.076389 4.456082 5.145604 2.811651 13 C 3.851164 4.546573 5.922700 6.619016 4.253546 14 C 5.089634 5.506337 6.881125 7.415209 4.953619 15 C 6.302206 6.829549 8.209098 8.771962 6.315337 16 C 7.506776 7.883410 9.245330 9.703814 7.242375 17 C 7.708583 7.846069 9.154293 9.469999 7.060624 18 C 6.765174 6.737723 7.997539 8.241240 5.885153 19 C 5.393596 5.462847 6.768489 7.115858 4.692864 20 H 4.788236 4.657845 5.902195 6.175692 3.816142 21 H 7.231649 7.006601 8.173267 8.281571 6.064717 22 H 8.752518 8.823831 10.105009 10.358982 7.991182 23 H 8.434611 8.882692 10.251229 10.736833 8.275294 24 H 6.430270 7.148955 8.524115 9.186642 6.777629 25 O 4.261172 5.237601 6.563870 7.379298 5.154212 26 H 2.818807 2.835197 4.181637 4.670273 2.208852 27 H 2.161142 3.463946 4.597611 5.569674 3.843613 28 H 2.155478 3.399411 3.866522 4.951708 4.308497 29 H 3.421444 3.883387 3.420045 4.308088 4.968915 30 H 6.050709 5.626555 4.358039 4.412681 6.487713 31 H 5.140862 5.052942 4.033459 4.456379 6.037583 32 H 5.136451 5.048702 4.030015 4.453484 6.033217 11 12 13 14 15 11 C 0.000000 12 C 1.353309 0.000000 13 C 2.455860 1.475118 0.000000 14 C 3.806793 2.564465 1.502434 0.000000 15 C 4.936880 3.814854 2.490241 1.405278 0.000000 16 C 6.198528 4.983859 3.783924 2.431988 1.391998 17 C 6.541583 5.223232 4.311122 2.809994 2.416653 18 C 5.747099 4.402299 3.831412 2.430953 2.788925 19 C 4.353219 3.012239 2.560191 1.404514 2.418133 20 H 3.972947 2.700897 2.804138 2.168901 3.409480 21 H 6.370003 5.044519 4.708606 3.411939 3.875021 22 H 7.613362 6.286204 5.397389 3.896380 3.401434 23 H 7.084312 5.930333 4.641077 3.414167 2.151016 24 H 5.003327 4.092214 2.648619 2.145195 1.084785 25 O 2.812091 2.369508 1.236244 2.369484 2.786395 26 H 2.124888 1.083835 2.209065 2.745558 4.110243 27 H 1.089470 2.078085 2.598067 4.089760 5.000040 28 H 2.657973 4.010527 4.897090 6.357285 7.334268 29 H 4.609080 5.884745 7.044997 8.412183 9.524668 30 H 7.488275 8.513808 9.897868 11.053958 12.320474 31 H 6.496319 7.638135 8.933169 10.183386 11.410500 32 H 6.491621 7.635164 8.925760 10.191245 11.362777 16 17 18 19 20 16 C 0.000000 17 C 1.398954 0.000000 18 C 2.418818 1.396458 0.000000 19 C 2.793886 2.420277 1.395834 0.000000 20 H 3.878192 3.394381 2.141109 1.084622 0.000000 21 H 3.404783 2.157137 1.086138 2.151639 2.456576 22 H 2.159196 1.086389 2.156442 3.404506 4.288008 23 H 1.086341 2.159055 3.404284 3.880221 4.964526 24 H 2.159052 3.405697 3.873579 3.394322 4.299557 25 O 4.173428 5.004681 4.790071 3.644723 4.004418 26 H 5.069267 5.025190 3.995430 2.671448 2.060528 27 H 6.349370 6.897811 6.279213 4.907944 4.712320 28 H 8.672713 9.143331 8.391979 6.996790 6.576744 29 H 10.805717 11.102899 10.178021 8.802265 8.171389 30 H 13.460943 13.471434 12.337761 11.077888 10.226450 31 H 12.613885 12.726727 11.652105 10.334154 9.539928 32 H 12.579387 12.752371 11.735505 10.415654 9.684112 21 22 23 24 25 21 H 0.000000 22 H 2.486138 0.000000 23 H 4.304151 2.488741 0.000000 24 H 4.959628 4.305887 2.489790 0.000000 25 O 5.748085 6.066005 4.819198 2.443097 0.000000 26 H 4.449192 6.027174 6.092332 4.618704 3.314418 27 H 7.015516 7.983820 7.128590 4.838748 2.437566 28 H 9.003266 10.223867 9.466334 7.159989 4.749758 29 H 10.618567 12.157312 11.671175 9.464687 7.097051 30 H 12.511477 14.443505 14.425957 12.466565 10.245005 31 H 11.919290 13.737535 13.551117 11.481496 9.150541 32 H 12.051568 13.767899 13.481633 11.383843 9.123263 26 27 28 29 30 26 H 0.000000 27 H 3.058661 0.000000 28 H 4.682989 2.342912 0.000000 29 H 6.232645 4.661162 2.451012 0.000000 30 H 8.456091 7.890518 5.971007 3.640646 0.000000 31 H 7.753650 6.743990 4.685652 2.355035 1.785419 32 H 7.750705 6.737260 4.681253 2.352359 1.785553 31 32 31 H 0.000000 32 H 1.790341 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.719890 -0.149866 0.005825 2 8 0 -5.592587 -1.019620 -0.108344 3 6 0 -4.348991 -0.479807 -0.055955 4 6 0 -4.075573 0.885158 0.106982 5 6 0 -2.751001 1.315898 0.145590 6 6 0 -1.671155 0.422733 0.026526 7 6 0 -1.973936 -0.949113 -0.137601 8 6 0 -3.282851 -1.393061 -0.178008 9 1 0 -3.513675 -2.446138 -0.303995 10 1 0 -1.172677 -1.675150 -0.234522 11 6 0 -0.315841 0.947147 0.076222 12 6 0 0.849823 0.265162 -0.010777 13 6 0 2.139579 0.979077 0.042411 14 6 0 3.412764 0.181746 0.018475 15 6 0 4.609054 0.865426 -0.257712 16 6 0 5.825413 0.189231 -0.287517 17 6 0 5.867816 -1.184543 -0.026713 18 6 0 4.688070 -1.873346 0.262853 19 6 0 3.467209 -1.196943 0.280983 20 1 0 2.566538 -1.750177 0.524148 21 1 0 4.716367 -2.937913 0.476378 22 1 0 6.816206 -1.714064 -0.046839 23 1 0 6.740635 0.729605 -0.512245 24 1 0 4.561303 1.931970 -0.449963 25 8 0 2.195101 2.213186 0.089230 26 1 0 0.857876 -0.810683 -0.141885 27 1 0 -0.232842 2.026527 0.198668 28 1 0 -2.548342 2.376309 0.271815 29 1 0 -4.875310 1.609512 0.203230 30 1 0 -7.597855 -0.792486 -0.065951 31 1 0 -6.724255 0.369218 0.970866 32 1 0 -6.737021 0.585569 -0.806309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5626515 0.1302889 0.1207178 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.8551434411 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000099 0.000003 -0.000011 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19263468. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1008 972. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2534 1059. Error on total polarization charges = 0.01016 SCF Done: E(RB3LYP) = -768.572674683 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035891 0.000017465 -0.000004656 2 8 0.000094975 -0.000031640 0.000022193 3 6 -0.000309945 0.000041518 0.000003797 4 6 0.000310994 0.000004214 0.000185575 5 6 -0.000226986 -0.000009198 -0.000318573 6 6 -0.000112196 0.000004136 0.000106832 7 6 -0.000199279 0.000016845 -0.000094967 8 6 0.000262047 -0.000018507 0.000072068 9 1 -0.000107472 0.000002924 -0.000001902 10 1 0.000014359 0.000014710 0.000089673 11 6 0.000112872 -0.000128611 -0.000191132 12 6 0.000217575 0.000112906 0.000127601 13 6 -0.000738897 0.000117528 0.000468011 14 6 0.000173138 -0.000027291 -0.000334420 15 6 0.000124224 0.000031570 0.000365743 16 6 -0.000141688 0.000002851 -0.000164144 17 6 -0.000008840 -0.000024550 -0.000135732 18 6 0.000076556 -0.000076656 -0.000234772 19 6 -0.000064515 0.000055791 0.000311015 20 1 -0.000103701 -0.000003718 -0.000082331 21 1 -0.000075997 0.000037372 0.000077156 22 1 0.000018878 0.000015170 0.000101770 23 1 0.000092503 -0.000009748 0.000058060 24 1 0.000050633 -0.000035918 -0.000080445 25 8 0.000539281 -0.000129984 -0.000353950 26 1 -0.000076129 0.000000410 0.000071216 27 1 -0.000004518 0.000044952 0.000052559 28 1 0.000123985 0.000003714 -0.000000704 29 1 -0.000059842 -0.000015511 -0.000096739 30 1 -0.000074409 0.000005457 0.000027154 31 1 0.000072699 0.000110687 -0.000030770 32 1 0.000055584 -0.000128888 -0.000015185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738897 RMS 0.000164511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657381 RMS 0.000083465 Search for a local minimum. Step number 9 out of a maximum of 164 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 8 9 DE= -4.04D-06 DEPred=-2.79D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 1.4270D+00 9.3885D-02 Trust test= 1.45D+00 RLast= 3.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00322 0.01492 0.02030 0.02555 0.02659 Eigenvalues --- 0.02667 0.02685 0.02717 0.02772 0.02781 Eigenvalues --- 0.02788 0.02798 0.02804 0.02808 0.02811 Eigenvalues --- 0.02814 0.02821 0.02824 0.02829 0.02833 Eigenvalues --- 0.02835 0.02852 0.02859 0.02871 0.02880 Eigenvalues --- 0.02919 0.04805 0.10244 0.10704 0.14886 Eigenvalues --- 0.15885 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16087 0.16333 0.16598 0.20713 0.21998 Eigenvalues --- 0.22003 0.22018 0.22248 0.22673 0.23289 Eigenvalues --- 0.23938 0.24922 0.25013 0.25113 0.25375 Eigenvalues --- 0.25625 0.30326 0.31920 0.32135 0.32380 Eigenvalues --- 0.33150 0.33183 0.33217 0.33266 0.33303 Eigenvalues --- 0.33464 0.33518 0.33648 0.33834 0.34821 Eigenvalues --- 0.36362 0.41887 0.43293 0.50149 0.50231 Eigenvalues --- 0.50322 0.50909 0.51098 0.52140 0.54625 Eigenvalues --- 0.55476 0.55712 0.55937 0.56174 0.56197 Eigenvalues --- 0.56687 0.57015 0.57248 0.68375 1.10607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.88156763D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.05790 -1.50055 0.44265 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00904106 RMS(Int)= 0.00002245 Iteration 2 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69928 0.00002 -0.00008 0.00006 -0.00002 2.69926 R2 2.06052 0.00006 0.00005 0.00009 0.00013 2.06066 R3 2.07076 0.00013 0.00016 0.00006 0.00022 2.07098 R4 2.07071 0.00014 0.00014 0.00007 0.00022 2.07093 R5 2.56382 -0.00010 0.00015 -0.00024 -0.00009 2.56373 R6 2.64861 0.00013 0.00004 0.00011 0.00015 2.64876 R7 2.66283 0.00003 -0.00000 0.00003 0.00003 2.66285 R8 2.63311 -0.00018 0.00008 -0.00023 -0.00016 2.63296 R9 2.04713 0.00009 0.00001 0.00013 0.00014 2.04728 R10 2.65773 0.00019 0.00016 0.00016 0.00032 2.65805 R11 2.05405 0.00011 0.00011 0.00005 0.00015 2.05421 R12 2.67286 0.00010 0.00014 0.00002 0.00016 2.67302 R13 2.74782 0.00019 -0.00017 0.00023 0.00005 2.74787 R14 2.61301 -0.00009 0.00008 -0.00011 -0.00002 2.61298 R15 2.05150 0.00009 0.00009 0.00003 0.00012 2.05162 R16 2.05113 0.00010 0.00005 0.00008 0.00012 2.05126 R17 2.55738 0.00021 0.00023 0.00008 0.00031 2.55770 R18 2.05880 -0.00004 -0.00004 -0.00003 -0.00007 2.05873 R19 2.78757 -0.00006 -0.00038 -0.00000 -0.00038 2.78719 R20 2.04815 0.00010 -0.00001 0.00006 0.00005 2.04820 R21 2.83919 -0.00010 -0.00031 -0.00003 -0.00034 2.83885 R22 2.33616 0.00066 0.00044 0.00024 0.00067 2.33684 R23 2.65559 0.00018 0.00030 0.00007 0.00037 2.65596 R24 2.65415 0.00016 0.00019 0.00014 0.00033 2.65448 R25 2.63049 -0.00014 -0.00004 -0.00013 -0.00017 2.63032 R26 2.04995 0.00010 0.00005 0.00004 0.00010 2.05004 R27 2.64364 -0.00002 0.00005 -0.00004 0.00001 2.64365 R28 2.05289 0.00011 0.00008 0.00008 0.00016 2.05305 R29 2.63892 -0.00000 -0.00000 -0.00001 -0.00002 2.63891 R30 2.05298 0.00010 0.00009 0.00006 0.00015 2.05313 R31 2.63774 -0.00017 0.00003 -0.00017 -0.00014 2.63761 R32 2.05250 0.00011 0.00009 0.00008 0.00016 2.05267 R33 2.04964 0.00012 -0.00002 0.00009 0.00007 2.04971 A1 1.84558 -0.00006 -0.00011 0.00014 0.00002 1.84561 A2 1.94118 -0.00002 0.00008 -0.00024 -0.00016 1.94102 A3 1.94096 -0.00002 0.00012 -0.00025 -0.00013 1.94083 A4 1.91128 0.00004 -0.00003 0.00016 0.00013 1.91141 A5 1.91152 0.00003 -0.00002 0.00014 0.00011 1.91164 A6 1.91211 0.00003 -0.00003 0.00007 0.00003 1.91214 A7 2.06923 -0.00001 0.00021 -0.00022 -0.00000 2.06922 A8 2.17826 -0.00008 0.00001 -0.00024 -0.00024 2.17803 A9 2.01785 0.00009 -0.00004 0.00028 0.00024 2.01808 A10 2.08708 -0.00001 0.00003 -0.00003 -0.00000 2.08708 A11 2.08257 0.00003 -0.00003 0.00006 0.00003 2.08260 A12 2.11473 -0.00008 0.00012 -0.00038 -0.00025 2.11447 A13 2.08589 0.00005 -0.00009 0.00032 0.00022 2.08612 A14 2.13084 -0.00003 0.00007 -0.00008 -0.00001 2.13082 A15 2.07378 0.00007 -0.00003 0.00026 0.00023 2.07401 A16 2.07857 -0.00004 -0.00004 -0.00018 -0.00022 2.07835 A17 2.05039 0.00000 -0.00012 0.00008 -0.00004 2.05034 A18 2.07570 -0.00006 -0.00013 -0.00007 -0.00020 2.07549 A19 2.15710 0.00006 0.00025 -0.00001 0.00025 2.15735 A20 2.11464 -0.00002 0.00005 -0.00007 -0.00002 2.11462 A21 2.09557 -0.00001 0.00009 -0.00013 -0.00003 2.09554 A22 2.07298 0.00003 -0.00014 0.00020 0.00005 2.07303 A23 2.10087 0.00003 0.00000 0.00004 0.00005 2.10091 A24 2.06912 -0.00006 0.00013 -0.00026 -0.00012 2.06900 A25 2.11320 0.00003 -0.00014 0.00021 0.00008 2.11328 A26 2.23813 0.00003 0.00014 -0.00006 0.00008 2.23821 A27 2.01768 0.00003 0.00004 0.00012 0.00015 2.01784 A28 2.02737 -0.00006 -0.00018 -0.00006 -0.00024 2.02714 A29 2.10238 0.00003 -0.00007 0.00001 -0.00006 2.10232 A30 2.11110 -0.00001 -0.00061 0.00011 -0.00050 2.11060 A31 2.06948 -0.00002 0.00069 -0.00013 0.00056 2.07004 A32 2.07546 0.00000 0.00082 -0.00001 0.00081 2.07627 A33 2.12207 0.00002 -0.00052 -0.00001 -0.00053 2.12153 A34 2.08555 -0.00002 -0.00028 0.00002 -0.00026 2.08529 A35 2.05594 0.00021 -0.00014 0.00031 0.00018 2.05612 A36 2.15413 -0.00018 0.00054 -0.00034 0.00020 2.15432 A37 2.07293 -0.00003 -0.00039 0.00003 -0.00036 2.07257 A38 2.10801 -0.00002 0.00023 -0.00006 0.00017 2.10818 A39 2.06654 -0.00002 -0.00020 -0.00012 -0.00033 2.06621 A40 2.10863 0.00004 -0.00003 0.00018 0.00016 2.10878 A41 2.09384 0.00001 0.00001 0.00002 0.00003 2.09387 A42 2.09321 0.00002 -0.00009 0.00010 0.00001 2.09322 A43 2.09613 -0.00002 0.00009 -0.00012 -0.00003 2.09610 A44 2.09142 0.00005 -0.00008 0.00005 -0.00003 2.09139 A45 2.09630 -0.00003 0.00005 -0.00004 0.00001 2.09631 A46 2.09546 -0.00002 0.00003 -0.00001 0.00002 2.09548 A47 2.09738 0.00002 0.00007 0.00000 0.00007 2.09745 A48 2.09695 -0.00002 0.00012 -0.00012 -0.00001 2.09694 A49 2.08886 0.00000 -0.00018 0.00012 -0.00006 2.08880 A50 2.10268 -0.00002 0.00017 -0.00005 0.00013 2.10280 A51 2.10645 -0.00003 0.00027 -0.00018 0.00009 2.10654 A52 2.07378 0.00006 -0.00044 0.00023 -0.00020 2.07358 D1 3.13811 0.00001 -0.00076 0.00051 -0.00025 3.13786 D2 -1.07172 0.00000 -0.00082 0.00066 -0.00016 -1.07188 D3 1.06458 0.00001 -0.00073 0.00040 -0.00033 1.06425 D4 0.00274 -0.00001 0.00051 -0.00055 -0.00005 0.00270 D5 -3.13902 -0.00001 0.00020 -0.00048 -0.00028 -3.13931 D6 3.14132 0.00000 -0.00038 0.00010 -0.00029 3.14104 D7 -0.00026 -0.00000 -0.00020 -0.00002 -0.00023 -0.00049 D8 -0.00009 -0.00000 -0.00006 0.00002 -0.00004 -0.00013 D9 3.14151 -0.00000 0.00012 -0.00010 0.00002 3.14153 D10 -3.14131 0.00000 0.00017 -0.00007 0.00011 -3.14120 D11 0.00067 -0.00000 -0.00011 -0.00009 -0.00019 0.00047 D12 0.00012 0.00000 -0.00012 -0.00000 -0.00012 0.00001 D13 -3.14108 -0.00000 -0.00040 -0.00002 -0.00042 -3.14150 D14 -0.00048 0.00000 0.00042 -0.00001 0.00041 -0.00007 D15 3.14112 0.00000 0.00026 -0.00000 0.00026 3.14137 D16 3.14110 0.00001 0.00024 0.00011 0.00035 3.14145 D17 -0.00049 0.00001 0.00009 0.00011 0.00020 -0.00029 D18 0.00099 -0.00001 -0.00057 -0.00003 -0.00060 0.00039 D19 -3.14154 0.00000 -0.00044 0.00010 -0.00033 3.14131 D20 -3.14061 -0.00001 -0.00041 -0.00004 -0.00045 -3.14106 D21 0.00005 0.00000 -0.00028 0.00010 -0.00018 -0.00013 D22 -0.00095 0.00001 0.00038 0.00006 0.00043 -0.00052 D23 3.14068 0.00001 0.00084 0.00007 0.00091 3.14159 D24 -3.14156 -0.00000 0.00024 -0.00009 0.00015 -3.14141 D25 0.00006 -0.00000 0.00070 -0.00007 0.00063 0.00070 D26 3.13470 -0.00001 0.00588 -0.00078 0.00510 3.13980 D27 -0.00742 0.00002 0.00572 -0.00043 0.00529 -0.00213 D28 -0.00789 -0.00000 0.00602 -0.00064 0.00538 -0.00250 D29 3.13318 0.00003 0.00586 -0.00028 0.00557 3.13875 D30 0.00042 -0.00000 -0.00005 -0.00004 -0.00009 0.00033 D31 -3.14157 -0.00000 0.00024 -0.00002 0.00022 -3.14135 D32 -3.14121 -0.00001 -0.00050 -0.00006 -0.00056 3.14142 D33 -0.00001 -0.00000 -0.00021 -0.00004 -0.00025 -0.00026 D34 3.12697 0.00001 0.00064 0.00002 0.00066 3.12763 D35 0.00839 0.00003 0.00018 0.00053 0.00071 0.00911 D36 -0.01409 -0.00002 0.00080 -0.00033 0.00047 -0.01362 D37 -3.13267 -0.00001 0.00035 0.00018 0.00052 -3.13215 D38 3.08375 0.00001 0.00034 0.00050 0.00084 3.08459 D39 -0.07368 0.00002 0.00134 0.00031 0.00165 -0.07203 D40 -0.08031 -0.00000 0.00077 0.00000 0.00077 -0.07954 D41 3.04544 0.00001 0.00177 -0.00019 0.00158 3.04702 D42 2.87611 0.00004 0.00886 0.00026 0.00912 2.88523 D43 -0.28670 0.00007 0.00962 0.00053 0.01015 -0.27655 D44 -0.24998 0.00003 0.00789 0.00045 0.00833 -0.24164 D45 2.87040 0.00005 0.00865 0.00071 0.00936 2.87976 D46 3.13489 0.00001 0.00043 0.00004 0.00047 3.13536 D47 -0.00983 0.00001 0.00035 0.00006 0.00041 -0.00942 D48 0.01350 -0.00001 -0.00030 -0.00021 -0.00051 0.01298 D49 -3.13122 -0.00001 -0.00039 -0.00019 -0.00057 -3.13180 D50 -3.12374 -0.00002 -0.00091 -0.00005 -0.00096 -3.12470 D51 -0.00756 -0.00000 -0.00064 0.00015 -0.00048 -0.00804 D52 -0.00355 0.00001 -0.00014 0.00022 0.00008 -0.00348 D53 3.11262 0.00002 0.00013 0.00043 0.00056 3.11318 D54 -0.01184 0.00000 0.00046 0.00005 0.00051 -0.01133 D55 3.13095 0.00001 0.00049 0.00008 0.00058 3.13153 D56 3.13296 0.00000 0.00054 0.00003 0.00057 3.13352 D57 -0.00743 0.00001 0.00058 0.00006 0.00064 -0.00680 D58 0.00009 0.00000 -0.00017 0.00011 -0.00006 0.00003 D59 -3.13883 0.00000 -0.00023 0.00006 -0.00017 -3.13900 D60 3.14048 -0.00000 -0.00020 0.00007 -0.00013 3.14035 D61 0.00156 -0.00000 -0.00027 0.00003 -0.00024 0.00132 D62 0.00978 -0.00001 -0.00028 -0.00009 -0.00037 0.00941 D63 -3.13038 -0.00001 -0.00033 -0.00011 -0.00044 -3.13082 D64 -3.13449 -0.00000 -0.00021 -0.00005 -0.00026 -3.13475 D65 0.00854 -0.00001 -0.00026 -0.00007 -0.00033 0.00821 D66 -0.00801 -0.00000 0.00043 -0.00007 0.00036 -0.00765 D67 -3.12465 -0.00001 0.00015 -0.00027 -0.00011 -3.12477 D68 3.13216 0.00000 0.00048 -0.00005 0.00043 3.13259 D69 0.01551 -0.00001 0.00020 -0.00025 -0.00004 0.01547 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.037185 0.001800 NO RMS Displacement 0.009044 0.001200 NO Predicted change in Energy=-1.353110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076662 -0.076126 -0.147360 2 8 0 -0.074336 0.051835 1.275281 3 6 0 1.116295 0.040487 1.925523 4 6 0 2.366061 -0.085761 1.303588 5 6 0 3.520131 -0.082901 2.084232 6 6 0 3.474775 0.043204 3.484413 7 6 0 2.201436 0.168731 4.087461 8 6 0 1.046511 0.167866 3.327138 9 1 0 0.070003 0.264499 3.791206 10 1 0 2.117519 0.268579 5.165269 11 6 0 4.722175 0.037425 4.231675 12 6 0 4.898015 0.147205 5.569181 13 6 0 6.252479 0.102498 6.151260 14 6 0 6.415104 0.301680 7.631342 15 6 0 7.646601 -0.051868 8.209070 16 6 0 7.867256 0.113658 9.573372 17 6 0 6.861200 0.650180 10.383978 18 6 0 5.637600 1.018152 9.820533 19 6 0 5.412891 0.841464 8.454356 20 1 0 4.460232 1.149565 8.037225 21 1 0 4.856461 1.444527 10.443356 22 1 0 7.031853 0.782613 11.448756 23 1 0 8.821280 -0.173027 10.006927 24 1 0 8.419637 -0.459592 7.566382 25 8 0 7.250401 -0.110069 5.452583 26 1 0 4.049652 0.248099 6.236157 27 1 0 5.627784 -0.069299 3.635569 28 1 0 4.485128 -0.181509 1.593609 29 1 0 2.449281 -0.185268 0.228010 30 1 0 -1.125110 -0.045364 -0.445519 31 1 0 0.463061 0.751846 -0.620847 32 1 0 0.365391 -1.028816 -0.460313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428387 0.000000 3 C 2.394492 1.356667 0.000000 4 C 2.841169 2.444437 1.401662 0.000000 5 C 4.232844 3.686834 2.412227 1.393301 0.000000 6 C 5.081016 4.180494 2.827114 2.449872 1.406580 7 C 4.814914 3.619552 2.422386 2.800324 2.411473 8 C 3.659671 2.340914 1.409120 2.429052 2.779657 9 H 3.955988 2.529019 2.150740 3.403353 3.864949 10 H 5.758236 4.470258 3.398592 3.885860 3.403476 11 C 6.497513 5.634447 4.280270 3.760337 2.463920 12 C 7.581302 6.570460 5.252527 4.965918 3.754516 13 C 8.930988 7.987886 6.651397 6.216076 4.903144 14 C 10.138737 9.087066 7.791147 7.522322 6.268908 15 C 11.378898 10.377912 9.062913 8.693154 7.385280 16 C 12.555257 11.486123 10.201491 9.934396 8.661602 17 C 12.632123 11.464206 10.243101 10.158807 8.976967 18 C 11.541626 10.323822 9.150366 9.190209 8.096070 19 C 10.245325 9.070407 7.856714 7.827924 6.709357 20 H 9.437858 8.215303 7.054421 7.159151 6.151495 21 H 11.781823 10.502663 9.408168 9.595792 8.601963 22 H 13.628585 12.431071 11.235503 11.200362 10.038706 23 H 13.501566 12.466923 11.167876 10.836307 9.533069 24 H 11.481984 10.582395 9.241654 8.718263 7.362135 25 O 9.222059 8.433732 7.077434 6.408707 5.026077 26 H 7.607949 6.454153 5.218165 5.222660 4.198623 27 H 6.844801 6.172504 4.825955 4.009643 2.617066 28 H 4.883851 4.576515 3.392415 2.140963 1.087039 29 H 2.556013 2.742560 2.170107 1.083372 2.145404 30 H 1.090454 2.018595 3.263910 3.905034 5.289547 31 H 1.095914 2.091439 2.723371 2.833099 4.166525 32 H 1.095887 2.091281 2.720199 2.829025 4.161952 6 7 8 9 10 6 C 0.000000 7 C 1.414502 0.000000 8 C 2.436544 1.382731 0.000000 9 H 3.425722 2.154054 1.085479 0.000000 10 H 2.172145 1.085671 2.129772 2.465844 0.000000 11 C 1.454111 2.528272 3.787573 4.678491 2.776556 12 C 2.526398 3.076930 4.456599 5.146325 2.812301 13 C 3.851133 4.546933 5.923010 6.619600 4.254134 14 C 5.090124 5.507428 6.882287 7.416761 4.954982 15 C 6.303614 6.832726 8.212353 8.776243 6.319664 16 C 7.508280 7.886683 9.248835 9.708416 7.246713 17 C 7.709753 7.848014 9.156540 9.472790 7.062793 18 C 6.765704 6.737719 7.997829 8.241293 5.884243 19 C 5.393871 5.462214 6.768115 7.115076 4.691030 20 H 4.787824 4.654549 5.899334 6.171396 3.809536 21 H 7.231849 7.005298 8.172278 8.279718 6.061588 22 H 8.753872 8.826009 10.107567 10.362136 7.993567 23 H 8.436531 8.887024 10.255867 10.742972 8.281127 24 H 6.431713 7.152880 8.528064 9.191988 6.783234 25 O 4.260579 5.237684 6.563766 7.379606 5.154842 26 H 2.818610 2.835330 4.181828 4.670724 2.209153 27 H 2.161238 3.464206 4.597765 5.569970 3.843969 28 H 2.155561 3.399590 3.866687 4.951937 4.308701 29 H 3.421695 3.883568 3.420096 4.308087 4.969162 30 H 6.050715 5.626691 4.358250 4.412952 6.488000 31 H 5.140599 5.052736 4.033365 4.456256 6.037377 32 H 5.135987 5.048508 4.029982 4.453688 6.033271 11 12 13 14 15 11 C 0.000000 12 C 1.353475 0.000000 13 C 2.455783 1.474919 0.000000 14 C 3.807043 2.564747 1.502253 0.000000 15 C 4.937602 3.816198 2.490379 1.405472 0.000000 16 C 6.199280 4.985084 3.783977 2.432196 1.391907 17 C 6.542303 5.223921 4.311195 2.810242 2.416599 18 C 5.747622 4.402218 3.831457 2.431131 2.788878 19 C 4.353688 3.011864 2.560319 1.404689 2.418196 20 H 3.973371 2.699559 2.804526 2.169142 3.409681 21 H 6.370474 5.044041 4.708715 3.412167 3.875063 22 H 7.614208 6.287003 5.397540 3.896706 3.401446 23 H 7.085230 5.931959 4.641208 3.414444 2.151008 24 H 5.003851 4.093755 2.648601 2.145205 1.084836 25 O 2.811458 2.369283 1.236601 2.369440 2.785423 26 H 2.124763 1.083862 2.209265 2.746776 4.113442 27 H 1.089431 2.078050 2.597779 4.089462 4.999284 28 H 2.657727 4.010449 4.896567 6.357083 7.333215 29 H 4.609227 5.885146 7.044999 8.412740 9.525085 30 H 7.488240 8.514208 9.897887 11.054906 12.322535 31 H 6.495954 7.638774 8.933110 10.184699 11.411251 32 H 6.491008 7.634298 8.924717 10.190394 11.363479 16 17 18 19 20 16 C 0.000000 17 C 1.398960 0.000000 18 C 2.418794 1.396449 0.000000 19 C 2.793888 2.420254 1.395762 0.000000 20 H 3.878230 3.394302 2.140947 1.084658 0.000000 21 H 3.404846 2.157195 1.086224 2.151608 2.456311 22 H 2.159274 1.086468 2.156508 3.404546 4.287940 23 H 1.086425 2.159109 3.404330 3.880307 4.964646 24 H 2.159107 3.405755 3.873583 3.394373 4.299764 25 O 4.172704 5.004809 4.790928 3.645888 4.006507 26 H 5.072394 5.027016 3.995286 2.670376 2.055496 27 H 6.348717 6.897825 6.279842 4.908806 4.714168 28 H 8.671939 9.143742 8.393429 6.998362 6.579708 29 H 10.806461 11.104354 10.179886 8.803972 8.173710 30 H 13.463510 13.473787 12.339252 11.078795 10.226477 31 H 12.615526 12.729992 11.656294 10.337706 9.544515 32 H 12.580066 12.751988 11.733800 10.413766 9.680972 21 22 23 24 25 21 H 0.000000 22 H 2.486220 0.000000 23 H 4.304270 2.488808 0.000000 24 H 4.959724 4.306023 2.489918 0.000000 25 O 5.749393 6.066195 4.818056 2.440784 0.000000 26 H 4.447797 6.029130 6.096268 4.622455 3.314674 27 H 7.016592 7.983924 7.127648 4.837154 2.436409 28 H 9.005548 10.224444 9.464998 7.157633 4.748002 29 H 10.620924 12.159025 11.671749 9.464254 7.095955 30 H 12.512655 14.446292 14.429157 12.468534 10.244071 31 H 11.924695 13.741371 13.552298 11.480653 9.148630 32 H 12.048947 13.767676 13.483231 11.385198 9.121940 26 27 28 29 30 26 H 0.000000 27 H 3.058480 0.000000 28 H 4.682676 2.342617 0.000000 29 H 6.232722 4.661308 2.451438 0.000000 30 H 8.456304 7.890338 5.970875 3.639984 0.000000 31 H 7.754734 6.742827 4.685295 2.354529 1.785658 32 H 7.749000 6.737188 4.680679 2.351161 1.785775 31 32 31 H 0.000000 32 H 1.790549 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.720322 -0.147660 0.002195 2 8 0 -5.593522 -1.019003 -0.104453 3 6 0 -4.349639 -0.479809 -0.053758 4 6 0 -4.075740 0.886153 0.100468 5 6 0 -2.751091 1.316429 0.138625 6 6 0 -1.671386 0.421853 0.027108 7 6 0 -1.974686 -0.951008 -0.128067 8 6 0 -3.283780 -1.394456 -0.167709 9 1 0 -3.515103 -2.448313 -0.286611 10 1 0 -1.173598 -1.678217 -0.218102 11 6 0 -0.315965 0.946201 0.075423 12 6 0 0.849789 0.263923 -0.010648 13 6 0 2.139383 0.977782 0.041670 14 6 0 3.413056 0.181571 0.017795 15 6 0 4.610404 0.867874 -0.248091 16 6 0 5.827199 0.192644 -0.277778 17 6 0 5.869253 -1.183155 -0.027785 18 6 0 4.688621 -1.874873 0.250969 19 6 0 3.467380 -1.199316 0.269492 20 1 0 2.566060 -1.755249 0.504110 21 1 0 4.716525 -2.941262 0.455712 22 1 0 6.818088 -1.712037 -0.048004 23 1 0 6.743200 0.735345 -0.493969 24 1 0 4.562672 1.935851 -0.432524 25 8 0 2.194251 2.212272 0.088628 26 1 0 0.857214 -0.812118 -0.140411 27 1 0 -0.232631 2.025726 0.196006 28 1 0 -2.547837 2.377569 0.258307 29 1 0 -4.875487 1.611422 0.190376 30 1 0 -7.598742 -0.790072 -0.066904 31 1 0 -6.725701 0.377698 0.963963 32 1 0 -6.735348 0.582589 -0.814799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5640814 0.1302668 0.1206779 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.8192200729 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000056 0.000003 0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19293888. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2515 421. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1637 1405. Error on total polarization charges = 0.01016 SCF Done: E(RB3LYP) = -768.572676919 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000073 0.000013111 -0.000045893 2 8 0.000051678 -0.000033635 0.000057093 3 6 -0.000217685 0.000037147 -0.000016901 4 6 0.000239345 0.000002227 0.000138325 5 6 -0.000143312 0.000006222 -0.000193527 6 6 -0.000126093 0.000012460 0.000027075 7 6 -0.000107859 -0.000009318 -0.000069884 8 6 0.000180794 -0.000009162 0.000050343 9 1 -0.000063593 0.000000479 -0.000009044 10 1 0.000014741 0.000004336 0.000045964 11 6 0.000105717 -0.000075645 -0.000038335 12 6 0.000048773 0.000074737 -0.000005674 13 6 -0.000291108 0.000072699 0.000170710 14 6 0.000118408 -0.000024689 -0.000094598 15 6 0.000041559 0.000017021 0.000186791 16 6 -0.000087261 0.000008253 -0.000101478 17 6 -0.000001803 -0.000019452 -0.000082804 18 6 0.000039977 -0.000047888 -0.000156109 19 6 -0.000027509 0.000040679 0.000177905 20 1 -0.000054481 -0.000009950 -0.000045337 21 1 -0.000030036 0.000018351 0.000044478 22 1 0.000010522 0.000009056 0.000048425 23 1 0.000040063 -0.000003795 0.000034064 24 1 0.000025524 -0.000014356 -0.000045249 25 8 0.000235475 -0.000060865 -0.000131075 26 1 -0.000041324 -0.000002806 0.000053191 27 1 -0.000004414 0.000007392 0.000027031 28 1 0.000063311 0.000001679 0.000007536 29 1 -0.000035757 -0.000006168 -0.000038255 30 1 -0.000022140 0.000005255 0.000036390 31 1 0.000025839 0.000048620 -0.000018135 32 1 0.000012724 -0.000061995 -0.000013022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291108 RMS 0.000083918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274402 RMS 0.000042086 Search for a local minimum. Step number 10 out of a maximum of 164 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 8 9 10 DE= -2.24D-06 DEPred=-1.35D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 1.4270D+00 6.5583D-02 Trust test= 1.65D+00 RLast= 2.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00331 0.01485 0.02024 0.02555 0.02659 Eigenvalues --- 0.02668 0.02694 0.02706 0.02772 0.02780 Eigenvalues --- 0.02787 0.02793 0.02807 0.02808 0.02811 Eigenvalues --- 0.02816 0.02821 0.02824 0.02830 0.02834 Eigenvalues --- 0.02835 0.02853 0.02856 0.02864 0.02873 Eigenvalues --- 0.02882 0.04833 0.10307 0.10705 0.15010 Eigenvalues --- 0.15761 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16012 Eigenvalues --- 0.16065 0.16126 0.16657 0.20467 0.21998 Eigenvalues --- 0.22006 0.22019 0.22237 0.23045 0.23126 Eigenvalues --- 0.23938 0.24354 0.25001 0.25030 0.25380 Eigenvalues --- 0.25424 0.30694 0.31920 0.32143 0.32414 Eigenvalues --- 0.33152 0.33188 0.33224 0.33263 0.33304 Eigenvalues --- 0.33465 0.33522 0.33645 0.33831 0.34701 Eigenvalues --- 0.36072 0.40924 0.43192 0.49784 0.50170 Eigenvalues --- 0.50266 0.50752 0.50927 0.52259 0.54081 Eigenvalues --- 0.54705 0.55714 0.55983 0.56007 0.56234 Eigenvalues --- 0.56603 0.57038 0.57407 0.64054 0.91813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-8.33116784D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.01449 -1.59391 0.57941 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00180246 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69926 0.00004 0.00008 0.00009 0.00017 2.69943 R2 2.06066 0.00001 0.00012 -0.00010 0.00002 2.06068 R3 2.07098 0.00006 0.00019 -0.00003 0.00016 2.07114 R4 2.07093 0.00006 0.00020 -0.00002 0.00018 2.07111 R5 2.56373 -0.00007 -0.00025 0.00006 -0.00018 2.56355 R6 2.64876 0.00009 0.00022 0.00008 0.00030 2.64906 R7 2.66285 0.00000 0.00003 -0.00002 0.00001 2.66286 R8 2.63296 -0.00014 -0.00033 -0.00004 -0.00037 2.63259 R9 2.04728 0.00004 0.00018 -0.00009 0.00009 2.04737 R10 2.65805 0.00008 0.00033 -0.00008 0.00025 2.65830 R11 2.05421 0.00005 0.00015 0.00000 0.00015 2.05436 R12 2.67302 0.00002 0.00011 -0.00008 0.00003 2.67305 R13 2.74787 0.00013 0.00025 0.00003 0.00028 2.74815 R14 2.61298 -0.00008 -0.00013 -0.00003 -0.00016 2.61282 R15 2.05162 0.00004 0.00012 0.00000 0.00013 2.05175 R16 2.05126 0.00005 0.00016 0.00001 0.00017 2.05142 R17 2.55770 0.00006 0.00023 -0.00009 0.00014 2.55784 R18 2.05873 -0.00002 -0.00007 -0.00000 -0.00007 2.05866 R19 2.78719 0.00002 -0.00018 0.00012 -0.00007 2.78713 R20 2.04820 0.00006 0.00013 0.00002 0.00014 2.04835 R21 2.83885 -0.00003 -0.00024 0.00007 -0.00017 2.83868 R22 2.33684 0.00027 0.00058 -0.00013 0.00045 2.33729 R23 2.65596 0.00005 0.00023 -0.00009 0.00015 2.65610 R24 2.65448 0.00007 0.00031 -0.00005 0.00026 2.65474 R25 2.63032 -0.00009 -0.00021 -0.00001 -0.00022 2.63010 R26 2.05004 0.00005 0.00013 0.00001 0.00014 2.05019 R27 2.64365 -0.00003 -0.00004 -0.00003 -0.00007 2.64358 R28 2.05305 0.00005 0.00017 -0.00002 0.00015 2.05319 R29 2.63891 -0.00001 -0.00002 -0.00000 -0.00003 2.63888 R30 2.05313 0.00005 0.00016 -0.00001 0.00015 2.05327 R31 2.63761 -0.00012 -0.00025 -0.00003 -0.00028 2.63733 R32 2.05267 0.00005 0.00018 -0.00001 0.00016 2.05283 R33 2.04971 0.00006 0.00015 -0.00001 0.00013 2.04984 A1 1.84561 -0.00007 -0.00004 -0.00045 -0.00049 1.84512 A2 1.94102 0.00000 -0.00021 0.00025 0.00004 1.94106 A3 1.94083 0.00001 -0.00020 0.00027 0.00007 1.94089 A4 1.91141 0.00002 0.00019 -0.00010 0.00009 1.91151 A5 1.91164 0.00002 0.00015 -0.00011 0.00005 1.91168 A6 1.91214 0.00002 0.00011 0.00011 0.00022 1.91236 A7 2.06922 0.00004 -0.00005 0.00043 0.00038 2.06961 A8 2.17803 0.00000 -0.00026 0.00035 0.00009 2.17812 A9 2.01808 0.00002 0.00032 -0.00024 0.00008 2.01816 A10 2.08708 -0.00003 -0.00006 -0.00011 -0.00017 2.08690 A11 2.08260 0.00003 0.00010 0.00007 0.00017 2.08276 A12 2.11447 -0.00005 -0.00048 0.00005 -0.00042 2.11405 A13 2.08612 0.00002 0.00038 -0.00012 0.00026 2.08638 A14 2.13082 -0.00003 -0.00011 -0.00003 -0.00013 2.13069 A15 2.07401 0.00005 0.00039 0.00002 0.00042 2.07442 A16 2.07835 -0.00002 -0.00029 0.00001 -0.00028 2.07807 A17 2.05034 0.00002 0.00006 0.00002 0.00008 2.05042 A18 2.07549 -0.00003 -0.00018 0.00002 -0.00016 2.07533 A19 2.15735 0.00002 0.00011 -0.00003 0.00008 2.15743 A20 2.11462 -0.00001 -0.00008 0.00002 -0.00006 2.11456 A21 2.09554 -0.00001 -0.00014 -0.00001 -0.00015 2.09539 A22 2.07303 0.00002 0.00022 -0.00001 0.00021 2.07324 A23 2.10091 0.00002 0.00008 0.00004 0.00012 2.10103 A24 2.06900 -0.00005 -0.00033 -0.00004 -0.00036 2.06863 A25 2.11328 0.00003 0.00024 0.00000 0.00024 2.11352 A26 2.23821 -0.00000 -0.00002 -0.00004 -0.00006 2.23815 A27 2.01784 0.00002 0.00022 -0.00002 0.00020 2.01803 A28 2.02714 -0.00002 -0.00020 0.00006 -0.00014 2.02700 A29 2.10232 0.00002 0.00003 0.00002 0.00004 2.10236 A30 2.11060 0.00001 -0.00008 0.00002 -0.00007 2.11054 A31 2.07004 -0.00003 0.00004 -0.00003 0.00001 2.07005 A32 2.07627 -0.00001 0.00030 0.00001 0.00031 2.07658 A33 2.12153 0.00004 -0.00015 0.00010 -0.00005 2.12148 A34 2.08529 -0.00003 -0.00014 -0.00012 -0.00026 2.08503 A35 2.05612 0.00010 0.00050 -0.00017 0.00032 2.05644 A36 2.15432 -0.00010 -0.00039 0.00011 -0.00029 2.15404 A37 2.07257 0.00000 -0.00010 0.00007 -0.00003 2.07255 A38 2.10818 -0.00002 -0.00002 -0.00002 -0.00003 2.10815 A39 2.06621 -0.00001 -0.00022 0.00001 -0.00021 2.06600 A40 2.10878 0.00003 0.00024 0.00000 0.00024 2.10903 A41 2.09387 0.00000 0.00004 -0.00002 0.00002 2.09389 A42 2.09322 0.00002 0.00011 0.00003 0.00014 2.09335 A43 2.09610 -0.00002 -0.00014 -0.00001 -0.00015 2.09594 A44 2.09139 0.00003 0.00006 0.00001 0.00008 2.09147 A45 2.09631 -0.00002 -0.00004 -0.00001 -0.00005 2.09626 A46 2.09548 -0.00001 -0.00002 -0.00000 -0.00003 2.09545 A47 2.09745 0.00001 0.00002 0.00000 0.00002 2.09747 A48 2.09694 -0.00002 -0.00013 -0.00003 -0.00016 2.09678 A49 2.08880 0.00001 0.00011 0.00003 0.00014 2.08894 A50 2.10280 -0.00002 -0.00000 -0.00005 -0.00005 2.10276 A51 2.10654 -0.00002 -0.00021 0.00007 -0.00014 2.10640 A52 2.07358 0.00004 0.00022 -0.00003 0.00019 2.07377 D1 3.13786 0.00001 0.00055 0.00042 0.00097 3.13883 D2 -1.07188 -0.00001 0.00065 0.00016 0.00081 -1.07107 D3 1.06425 0.00003 0.00050 0.00067 0.00117 1.06542 D4 0.00270 -0.00001 -0.00064 -0.00028 -0.00092 0.00177 D5 -3.13931 -0.00001 -0.00060 -0.00023 -0.00083 -3.14013 D6 3.14104 0.00000 0.00004 0.00007 0.00011 3.14114 D7 -0.00049 -0.00000 -0.00010 0.00006 -0.00004 -0.00053 D8 -0.00013 0.00000 -0.00001 0.00001 0.00001 -0.00013 D9 3.14153 -0.00000 -0.00014 -0.00000 -0.00014 3.14139 D10 -3.14120 -0.00000 -0.00002 -0.00006 -0.00008 -3.14128 D11 0.00047 -0.00000 -0.00013 -0.00004 -0.00017 0.00031 D12 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00002 D13 -3.14150 -0.00000 -0.00009 0.00001 -0.00007 -3.14158 D14 -0.00007 0.00000 0.00008 -0.00004 0.00004 -0.00003 D15 3.14137 0.00000 0.00009 -0.00003 0.00005 3.14143 D16 3.14145 0.00000 0.00021 -0.00002 0.00019 -3.14154 D17 -0.00029 0.00000 0.00022 -0.00002 0.00020 -0.00009 D18 0.00039 -0.00000 -0.00015 0.00005 -0.00011 0.00028 D19 3.14131 0.00000 0.00010 0.00002 0.00012 3.14143 D20 -3.14106 -0.00000 -0.00016 0.00004 -0.00012 -3.14117 D21 -0.00013 0.00000 0.00009 0.00001 0.00010 -0.00003 D22 -0.00052 0.00000 0.00016 -0.00004 0.00013 -0.00039 D23 3.14159 0.00000 0.00027 -0.00005 0.00021 -3.14139 D24 -3.14141 -0.00000 -0.00010 -0.00001 -0.00011 -3.14152 D25 0.00070 -0.00000 0.00000 -0.00002 -0.00002 0.00068 D26 3.13980 -0.00003 -0.00012 -0.00046 -0.00057 3.13923 D27 -0.00213 -0.00001 0.00053 -0.00042 0.00011 -0.00201 D28 -0.00250 -0.00002 0.00015 -0.00049 -0.00034 -0.00284 D29 3.13875 -0.00000 0.00080 -0.00045 0.00035 3.13911 D30 0.00033 -0.00000 -0.00010 0.00001 -0.00008 0.00025 D31 -3.14135 -0.00000 0.00001 -0.00000 0.00001 -3.14134 D32 3.14142 -0.00000 -0.00020 0.00003 -0.00017 3.14125 D33 -0.00026 -0.00000 -0.00009 0.00001 -0.00008 -0.00034 D34 3.12763 0.00001 0.00023 -0.00002 0.00021 3.12784 D35 0.00911 0.00002 0.00084 -0.00003 0.00081 0.00992 D36 -0.01362 -0.00001 -0.00042 -0.00006 -0.00048 -0.01410 D37 -3.13215 -0.00000 0.00019 -0.00007 0.00012 -3.13203 D38 3.08459 0.00001 0.00053 0.00018 0.00071 3.08531 D39 -0.07203 0.00001 0.00079 -0.00006 0.00073 -0.07130 D40 -0.07954 0.00000 -0.00007 0.00019 0.00012 -0.07941 D41 3.04702 -0.00000 0.00019 -0.00005 0.00014 3.04716 D42 2.88523 0.00001 0.00195 0.00023 0.00218 2.88742 D43 -0.27655 0.00002 0.00252 0.00015 0.00267 -0.27388 D44 -0.24164 0.00002 0.00170 0.00047 0.00216 -0.23948 D45 2.87976 0.00003 0.00227 0.00038 0.00265 2.88241 D46 3.13536 0.00000 0.00023 -0.00004 0.00019 3.13555 D47 -0.00942 0.00000 0.00022 -0.00000 0.00021 -0.00921 D48 0.01298 -0.00001 -0.00031 0.00004 -0.00027 0.01271 D49 -3.13180 -0.00000 -0.00032 0.00007 -0.00025 -3.13204 D50 -3.12470 -0.00001 -0.00034 0.00005 -0.00029 -3.12499 D51 -0.00804 0.00000 -0.00001 0.00008 0.00007 -0.00798 D52 -0.00348 0.00001 0.00024 -0.00004 0.00020 -0.00328 D53 3.11318 0.00001 0.00057 -0.00001 0.00056 3.11374 D54 -0.01133 0.00000 0.00015 -0.00002 0.00013 -0.01120 D55 3.13153 0.00000 0.00025 -0.00005 0.00020 3.13173 D56 3.13352 -0.00000 0.00016 -0.00005 0.00011 3.13363 D57 -0.00680 0.00000 0.00026 -0.00008 0.00018 -0.00662 D58 0.00003 0.00000 0.00010 -0.00001 0.00009 0.00011 D59 -3.13900 0.00000 0.00003 0.00004 0.00007 -3.13893 D60 3.14035 0.00000 -0.00001 0.00002 0.00001 3.14036 D61 0.00132 -0.00000 -0.00008 0.00007 -0.00000 0.00131 D62 0.00941 -0.00000 -0.00017 0.00001 -0.00016 0.00925 D63 -3.13082 -0.00000 -0.00024 0.00005 -0.00020 -3.13101 D64 -3.13475 -0.00000 -0.00010 -0.00004 -0.00014 -3.13489 D65 0.00821 -0.00000 -0.00018 -0.00001 -0.00018 0.00803 D66 -0.00765 -0.00000 0.00000 0.00001 0.00001 -0.00763 D67 -3.12477 -0.00001 -0.00032 -0.00002 -0.00034 -3.12511 D68 3.13259 0.00000 0.00007 -0.00002 0.00005 3.13264 D69 0.01547 -0.00001 -0.00025 -0.00005 -0.00030 0.01517 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.008211 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-3.149622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076884 -0.075050 -0.147738 2 8 0 -0.074131 0.052667 1.275013 3 6 0 1.116338 0.040817 1.925340 4 6 0 2.366270 -0.086823 1.303665 5 6 0 3.520149 -0.084491 2.084246 6 6 0 3.474646 0.042404 3.484484 7 6 0 2.201346 0.169408 4.087341 8 6 0 1.046609 0.169042 3.326885 9 1 0 0.069920 0.266805 3.790539 10 1 0 2.117574 0.270093 5.165150 11 6 0 4.722166 0.036146 4.231828 12 6 0 4.898046 0.147122 5.569306 13 6 0 6.252393 0.101947 6.151530 14 6 0 6.415417 0.301492 7.631428 15 6 0 7.647680 -0.049916 8.209013 16 6 0 7.868185 0.116026 9.573169 17 6 0 6.861270 0.650653 10.383898 18 6 0 5.636844 1.016259 9.820748 19 6 0 5.412194 0.839289 8.454751 20 1 0 4.458716 1.145220 8.037711 21 1 0 4.855024 1.441017 10.443974 22 1 0 7.031915 0.783464 11.448708 23 1 0 8.822847 -0.168777 10.006757 24 1 0 8.421254 -0.456295 7.565991 25 8 0 7.250440 -0.111376 5.452840 26 1 0 4.049601 0.248788 6.236186 27 1 0 5.627797 -0.071398 3.635968 28 1 0 4.485364 -0.184109 1.594079 29 1 0 2.449169 -0.187123 0.228089 30 1 0 -1.125497 -0.042780 -0.445198 31 1 0 0.463759 0.752418 -0.621258 32 1 0 0.363682 -1.028428 -0.461027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428474 0.000000 3 C 2.394756 1.356570 0.000000 4 C 2.841780 2.444552 1.401821 0.000000 5 C 4.233260 3.686803 2.412315 1.393108 0.000000 6 C 5.081358 4.180393 2.827110 2.449728 1.406712 7 C 4.815183 3.619477 2.422401 2.800304 2.411658 8 C 3.659894 2.340893 1.409125 2.429072 2.779717 9 H 3.955812 2.528731 2.150588 3.403354 3.865091 10 H 5.758606 4.470348 3.398736 3.885911 3.403662 11 C 6.497988 5.634491 4.280410 3.760253 2.464042 12 C 7.581812 6.570572 5.252724 4.965915 3.754715 13 C 8.931509 7.987975 6.651577 6.216058 4.903337 14 C 10.139387 9.087362 7.791510 7.522430 6.269193 15 C 11.380018 10.378692 9.063730 8.693588 7.385829 16 C 12.556140 11.486679 10.202078 9.934632 8.661962 17 C 12.632497 11.464256 10.243210 10.158716 8.977067 18 C 11.541592 10.323436 9.150078 9.189893 8.096018 19 C 10.245428 9.070125 7.856535 7.827730 6.709436 20 H 9.437282 8.214284 7.053529 7.158466 6.151165 21 H 11.781619 10.502092 9.407734 9.595490 8.601983 22 H 13.628999 12.431171 11.235662 11.200336 10.038874 23 H 13.502880 12.467903 11.168864 10.836877 9.533724 24 H 11.483262 10.583336 9.242611 8.718719 7.362648 25 O 9.222660 8.433889 7.077685 6.408695 5.026252 26 H 7.608366 6.454213 5.218302 5.222643 4.198809 27 H 6.845423 6.172639 4.826189 4.009667 2.617286 28 H 4.884662 4.576773 3.392736 2.141112 1.087118 29 H 2.556316 2.742370 2.170036 1.083419 2.145426 30 H 1.090465 2.018318 3.263780 3.905496 5.289788 31 H 1.096001 2.091607 2.723490 2.833585 4.166737 32 H 1.095982 2.091478 2.721125 2.830392 4.163258 6 7 8 9 10 6 C 0.000000 7 C 1.414517 0.000000 8 C 2.436439 1.382646 0.000000 9 H 3.425812 2.154195 1.085567 0.000000 10 H 2.172125 1.085738 2.129881 2.466263 0.000000 11 C 1.454259 2.528472 3.787651 4.678818 2.776639 12 C 2.526562 3.077159 4.456736 5.146760 2.812382 13 C 3.851306 4.547132 5.923116 6.620002 4.254169 14 C 5.090422 5.507848 6.882639 7.417476 4.955297 15 C 6.304277 6.833655 8.213236 8.777567 6.320569 16 C 7.508708 7.887346 9.249474 9.709505 7.247338 17 C 7.709806 7.848128 9.156618 9.473234 7.062776 18 C 6.765481 6.737341 7.997392 8.241101 5.883589 19 C 5.393762 5.461918 6.767759 7.114949 4.690414 20 H 4.787115 4.653316 5.898074 6.170220 3.807677 21 H 7.231602 7.004697 8.171591 8.279142 6.060584 22 H 8.753982 8.826165 10.107690 10.362618 7.993585 23 H 8.437292 8.888089 10.256933 10.744526 8.282177 24 H 6.432444 7.154003 8.529153 9.193568 6.784398 25 O 4.260832 5.238012 6.563980 7.380117 5.155056 26 H 2.818694 2.835469 4.181908 4.671122 2.209141 27 H 2.161471 3.464432 4.597893 5.570303 3.844045 28 H 2.155571 3.399715 3.866828 4.952162 4.308744 29 H 3.421753 3.883601 3.420024 4.307892 4.969263 30 H 6.050700 5.626439 4.357927 4.412067 6.487788 31 H 5.140689 5.052724 4.033346 4.455882 6.037405 32 H 5.137298 5.049700 4.030955 4.454182 6.034580 11 12 13 14 15 11 C 0.000000 12 C 1.353550 0.000000 13 C 2.455846 1.474883 0.000000 14 C 3.807201 2.564876 1.502163 0.000000 15 C 4.938020 3.816722 2.490608 1.405548 0.000000 16 C 6.199495 4.985340 3.783992 2.432138 1.391791 17 C 6.542274 5.223800 4.311003 2.810123 2.416477 18 C 5.747459 4.401816 3.831192 2.431089 2.788886 19 C 4.353648 3.011517 2.560163 1.404828 2.418361 20 H 3.972933 2.698561 2.804171 2.169244 3.409867 21 H 6.370406 5.043650 4.708591 3.412296 3.875160 22 H 7.614248 6.286946 5.397427 3.896665 3.401369 23 H 7.085717 5.932523 4.641476 3.414537 2.151053 24 H 5.004237 4.094369 2.648828 2.145205 1.084913 25 O 2.811548 2.369418 1.236839 2.369381 2.785331 26 H 2.124856 1.083939 2.209303 2.747100 4.114297 27 H 1.089395 2.078000 2.597734 4.089388 4.999313 28 H 2.657500 4.010293 4.896384 6.356924 7.333185 29 H 4.609370 5.885348 7.045227 8.413043 9.525675 30 H 7.488389 8.514305 9.898031 11.055125 12.323313 31 H 6.496116 7.638872 8.933200 10.184910 11.411668 32 H 6.492503 7.635921 8.926397 10.192154 11.365901 16 17 18 19 20 16 C 0.000000 17 C 1.398923 0.000000 18 C 2.418802 1.396433 0.000000 19 C 2.793897 2.420127 1.395613 0.000000 20 H 3.878318 3.394327 2.140990 1.084729 0.000000 21 H 3.404856 2.157153 1.086311 2.151634 2.456554 22 H 2.159275 1.086545 2.156541 3.404466 4.288021 23 H 1.086504 2.159047 3.404340 3.880396 4.964813 24 H 2.159213 3.405801 3.873666 3.394535 4.299893 25 O 4.172581 5.004745 4.791021 3.646146 4.006784 26 H 5.072934 5.026976 3.994676 2.669715 2.053401 27 H 6.348608 6.897635 6.279697 4.908819 4.714049 28 H 8.671761 9.143449 8.393144 6.998226 6.579378 29 H 10.806857 11.104456 10.179809 8.804033 8.173348 30 H 13.463997 13.473626 12.338576 11.078291 10.225190 31 H 12.615739 12.729963 11.656154 10.337722 9.544198 32 H 12.582227 12.753445 11.734644 10.414746 9.681043 21 22 23 24 25 21 H 0.000000 22 H 2.486105 0.000000 23 H 4.304209 2.488659 0.000000 24 H 4.959897 4.306130 2.490237 0.000000 25 O 5.749727 6.066212 4.818083 2.440324 0.000000 26 H 4.446976 6.029134 6.097167 4.623513 3.314923 27 H 7.016661 7.983812 7.127748 4.837007 2.436307 28 H 9.005461 10.224227 9.465048 7.157447 4.747733 29 H 10.620889 12.159189 11.672466 9.464833 7.096193 30 H 12.511689 14.446143 14.430135 12.469587 10.244407 31 H 11.924628 13.741387 13.552773 11.481018 9.148762 32 H 12.049455 13.769171 13.485955 11.387924 9.123718 26 27 28 29 30 26 H 0.000000 27 H 3.058489 0.000000 28 H 4.682568 2.342470 0.000000 29 H 6.232867 4.661620 2.451943 0.000000 30 H 8.456213 7.890736 5.971632 3.640383 0.000000 31 H 7.754770 6.743140 4.685948 2.354991 1.785797 32 H 7.750480 6.738856 4.682371 2.352006 1.785891 31 32 31 H 0.000000 32 H 1.790838 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.720740 -0.147767 0.003213 2 8 0 -5.593616 -1.018796 -0.103736 3 6 0 -4.349778 -0.479702 -0.053468 4 6 0 -4.075610 0.886500 0.099583 5 6 0 -2.751143 1.316749 0.137294 6 6 0 -1.671464 0.421854 0.026408 7 6 0 -1.974849 -0.951147 -0.127491 8 6 0 -3.283918 -1.394446 -0.166686 9 1 0 -3.515647 -2.448416 -0.284599 10 1 0 -1.173647 -1.678423 -0.216780 11 6 0 -0.315917 0.946317 0.074360 12 6 0 0.849879 0.263825 -0.010610 13 6 0 2.139508 0.977576 0.041338 14 6 0 3.413282 0.181687 0.017811 15 6 0 4.611099 0.868234 -0.245733 16 6 0 5.827693 0.192869 -0.275087 17 6 0 5.869204 -1.183305 -0.027284 18 6 0 4.688178 -1.875360 0.248875 19 6 0 3.467115 -1.199783 0.267176 20 1 0 2.565257 -1.755966 0.499448 21 1 0 4.715890 -2.942204 0.451723 22 1 0 6.818067 -1.712306 -0.047198 23 1 0 6.744206 0.735662 -0.489260 24 1 0 4.563515 1.936571 -0.428568 25 8 0 2.194432 2.212323 0.087756 26 1 0 0.857195 -0.812367 -0.139771 27 1 0 -0.232394 2.025868 0.194262 28 1 0 -2.547423 2.377979 0.256102 29 1 0 -4.875575 1.611690 0.188760 30 1 0 -7.598658 -0.791014 -0.064660 31 1 0 -6.725610 0.378291 0.964700 32 1 0 -6.736948 0.581793 -0.814502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5641758 0.1302618 0.1206684 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.7966989682 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000009 0.000001 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19293888. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1278 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2536 1056. Error on total polarization charges = 0.01017 SCF Done: E(RB3LYP) = -768.572677534 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010731 0.000008516 -0.000010378 2 8 0.000028523 -0.000021817 0.000022109 3 6 -0.000034970 0.000013206 -0.000009359 4 6 0.000015835 -0.000000381 0.000011333 5 6 -0.000013443 0.000008156 -0.000018537 6 6 -0.000024753 0.000008531 0.000005263 7 6 0.000010163 -0.000013067 -0.000001963 8 6 0.000007545 0.000000878 0.000003398 9 1 0.000000077 -0.000002973 -0.000002147 10 1 -0.000000700 -0.000004749 -0.000000962 11 6 0.000014419 -0.000003344 0.000017128 12 6 -0.000005842 0.000017588 -0.000017328 13 6 0.000015395 0.000000458 -0.000002075 14 6 0.000005883 0.000000298 0.000007431 15 6 -0.000000038 0.000005158 -0.000002983 16 6 -0.000002038 0.000004004 -0.000000423 17 6 0.000006108 -0.000003571 0.000000572 18 6 -0.000006135 -0.000001696 -0.000011534 19 6 -0.000001877 -0.000003187 0.000011786 20 1 0.000001366 -0.000004276 0.000000806 21 1 0.000003464 -0.000002746 0.000001430 22 1 -0.000000352 0.000000122 -0.000002187 23 1 -0.000002585 0.000002148 -0.000000126 24 1 -0.000003336 0.000005913 0.000000176 25 8 -0.000011488 -0.000003382 -0.000002787 26 1 0.000000929 0.000003555 0.000002671 27 1 -0.000001034 -0.000010555 -0.000001198 28 1 -0.000003754 0.000000997 0.000002096 29 1 -0.000011635 -0.000000323 -0.000015577 30 1 -0.000001459 0.000000206 -0.000004146 31 1 0.000003385 -0.000005748 0.000009196 32 1 0.000001615 0.000002079 0.000008314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034970 RMS 0.000009442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070278 RMS 0.000009829 Search for a local minimum. Step number 11 out of a maximum of 164 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 8 9 10 11 DE= -6.15D-07 DEPred=-3.15D-07 R= 1.95D+00 Trust test= 1.95D+00 RLast= 5.94D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00320 0.01381 0.01916 0.02278 0.02555 Eigenvalues --- 0.02660 0.02681 0.02707 0.02772 0.02781 Eigenvalues --- 0.02789 0.02796 0.02805 0.02808 0.02811 Eigenvalues --- 0.02814 0.02820 0.02824 0.02828 0.02833 Eigenvalues --- 0.02834 0.02840 0.02857 0.02871 0.02876 Eigenvalues --- 0.02880 0.04795 0.10341 0.10707 0.14753 Eigenvalues --- 0.15237 0.15937 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16011 Eigenvalues --- 0.16045 0.16131 0.16620 0.20604 0.21999 Eigenvalues --- 0.21999 0.22020 0.22229 0.22801 0.23341 Eigenvalues --- 0.23944 0.24289 0.24980 0.25077 0.25394 Eigenvalues --- 0.26733 0.30896 0.31919 0.32145 0.32477 Eigenvalues --- 0.33147 0.33186 0.33211 0.33265 0.33304 Eigenvalues --- 0.33489 0.33537 0.33633 0.33834 0.35637 Eigenvalues --- 0.36206 0.40491 0.43070 0.47913 0.50165 Eigenvalues --- 0.50316 0.50698 0.51128 0.52160 0.53191 Eigenvalues --- 0.54761 0.55765 0.55812 0.56061 0.56233 Eigenvalues --- 0.56606 0.57080 0.57873 0.61230 0.93911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.21616202D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.39653 -0.39557 -0.00096 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084745 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69943 -0.00000 0.00007 -0.00005 0.00002 2.69944 R2 2.06068 0.00000 0.00001 0.00000 0.00001 2.06069 R3 2.07114 -0.00001 0.00007 -0.00006 0.00000 2.07114 R4 2.07111 -0.00000 0.00007 -0.00006 0.00001 2.07111 R5 2.56355 -0.00005 -0.00007 -0.00006 -0.00013 2.56341 R6 2.64906 -0.00001 0.00012 -0.00010 0.00002 2.64908 R7 2.66286 -0.00000 0.00000 -0.00000 -0.00000 2.66286 R8 2.63259 -0.00002 -0.00015 0.00006 -0.00009 2.63250 R9 2.04737 0.00001 0.00004 0.00002 0.00006 2.04742 R10 2.65830 0.00001 0.00010 -0.00004 0.00006 2.65836 R11 2.05436 -0.00000 0.00006 -0.00006 0.00000 2.05436 R12 2.67305 -0.00001 0.00001 -0.00002 -0.00001 2.67304 R13 2.74815 0.00001 0.00011 -0.00005 0.00006 2.74821 R14 2.61282 -0.00000 -0.00006 0.00004 -0.00002 2.61280 R15 2.05175 -0.00000 0.00005 -0.00004 0.00001 2.05176 R16 2.05142 -0.00000 0.00007 -0.00005 0.00002 2.05144 R17 2.55784 -0.00001 0.00006 -0.00006 0.00000 2.55784 R18 2.05866 0.00000 -0.00003 0.00002 -0.00001 2.05865 R19 2.78713 0.00000 -0.00003 0.00002 -0.00000 2.78712 R20 2.04835 0.00000 0.00006 -0.00004 0.00001 2.04836 R21 2.83868 0.00001 -0.00007 0.00007 -0.00000 2.83868 R22 2.33729 -0.00001 0.00018 -0.00012 0.00006 2.33735 R23 2.65610 -0.00001 0.00006 -0.00005 0.00001 2.65611 R24 2.65474 0.00000 0.00010 -0.00006 0.00004 2.65478 R25 2.63010 -0.00000 -0.00009 0.00006 -0.00003 2.63007 R26 2.05019 -0.00000 0.00006 -0.00006 0.00000 2.05019 R27 2.64358 -0.00001 -0.00003 0.00001 -0.00002 2.64356 R28 2.05319 -0.00000 0.00006 -0.00005 0.00001 2.05320 R29 2.63888 -0.00000 -0.00001 0.00001 -0.00000 2.63887 R30 2.05327 -0.00000 0.00006 -0.00005 0.00001 2.05328 R31 2.63733 -0.00001 -0.00011 0.00006 -0.00005 2.63727 R32 2.05283 -0.00000 0.00007 -0.00005 0.00001 2.05284 R33 2.04984 -0.00000 0.00005 -0.00005 0.00000 2.04984 A1 1.84512 0.00001 -0.00019 0.00025 0.00005 1.84518 A2 1.94106 -0.00001 0.00001 -0.00009 -0.00008 1.94098 A3 1.94089 -0.00001 0.00003 -0.00012 -0.00009 1.94080 A4 1.91151 0.00000 0.00004 0.00002 0.00006 1.91157 A5 1.91168 0.00000 0.00002 0.00003 0.00005 1.91173 A6 1.91236 0.00000 0.00009 -0.00008 0.00001 1.91237 A7 2.06961 -0.00007 0.00015 -0.00040 -0.00025 2.06936 A8 2.17812 -0.00004 0.00004 -0.00021 -0.00018 2.17794 A9 2.01816 0.00003 0.00003 0.00012 0.00015 2.01832 A10 2.08690 0.00001 -0.00007 0.00009 0.00002 2.08692 A11 2.08276 -0.00000 0.00007 -0.00007 -0.00000 2.08276 A12 2.11405 -0.00001 -0.00017 0.00004 -0.00013 2.11392 A13 2.08638 0.00001 0.00010 0.00003 0.00013 2.08651 A14 2.13069 -0.00000 -0.00005 0.00003 -0.00002 2.13067 A15 2.07442 0.00000 0.00017 -0.00011 0.00006 2.07448 A16 2.07807 -0.00000 -0.00011 0.00007 -0.00004 2.07803 A17 2.05042 0.00000 0.00003 -0.00000 0.00003 2.05045 A18 2.07533 -0.00001 -0.00006 0.00001 -0.00005 2.07528 A19 2.15743 0.00000 0.00003 -0.00001 0.00002 2.15745 A20 2.11456 -0.00000 -0.00003 0.00000 -0.00002 2.11453 A21 2.09539 0.00000 -0.00006 0.00005 -0.00001 2.09538 A22 2.07324 0.00000 0.00008 -0.00005 0.00003 2.07327 A23 2.10103 -0.00001 0.00005 -0.00006 -0.00001 2.10103 A24 2.06863 0.00000 -0.00014 0.00009 -0.00005 2.06858 A25 2.11352 0.00001 0.00010 -0.00004 0.00006 2.11358 A26 2.23815 0.00000 -0.00002 0.00003 0.00001 2.23816 A27 2.01803 -0.00000 0.00008 -0.00007 0.00000 2.01804 A28 2.02700 0.00000 -0.00005 0.00004 -0.00001 2.02699 A29 2.10236 -0.00001 0.00002 -0.00005 -0.00004 2.10232 A30 2.11054 0.00001 -0.00003 0.00003 0.00001 2.11054 A31 2.07005 0.00000 0.00001 0.00002 0.00003 2.07008 A32 2.07658 -0.00000 0.00013 -0.00004 0.00008 2.07667 A33 2.12148 -0.00001 -0.00002 -0.00006 -0.00008 2.12140 A34 2.08503 0.00001 -0.00010 0.00010 0.00000 2.08503 A35 2.05644 0.00000 0.00013 -0.00010 0.00002 2.05646 A36 2.15404 -0.00000 -0.00011 0.00011 -0.00000 2.15404 A37 2.07255 -0.00000 -0.00001 -0.00001 -0.00002 2.07252 A38 2.10815 -0.00000 -0.00001 0.00002 0.00001 2.10815 A39 2.06600 -0.00000 -0.00008 0.00003 -0.00005 2.06595 A40 2.10903 0.00000 0.00010 -0.00005 0.00005 2.10908 A41 2.09389 0.00000 0.00001 -0.00000 0.00001 2.09389 A42 2.09335 0.00000 0.00005 -0.00003 0.00003 2.09338 A43 2.09594 -0.00000 -0.00006 0.00003 -0.00003 2.09591 A44 2.09147 -0.00000 0.00003 -0.00003 0.00000 2.09147 A45 2.09626 0.00000 -0.00002 0.00002 0.00000 2.09626 A46 2.09545 -0.00000 -0.00001 0.00001 -0.00000 2.09545 A47 2.09747 0.00000 0.00001 -0.00000 0.00000 2.09748 A48 2.09678 -0.00000 -0.00007 0.00002 -0.00004 2.09673 A49 2.08894 0.00000 0.00006 -0.00002 0.00004 2.08898 A50 2.10276 0.00000 -0.00002 0.00002 0.00000 2.10276 A51 2.10640 -0.00000 -0.00005 0.00004 -0.00001 2.10639 A52 2.07377 0.00000 0.00008 -0.00007 0.00001 2.07378 D1 3.13883 0.00000 0.00038 0.00008 0.00046 3.13929 D2 -1.07107 0.00001 0.00032 0.00021 0.00053 -1.07054 D3 1.06542 -0.00000 0.00046 -0.00005 0.00042 1.06584 D4 0.00177 -0.00001 -0.00037 -0.00011 -0.00048 0.00129 D5 -3.14013 -0.00001 -0.00033 -0.00009 -0.00042 -3.14055 D6 3.14114 0.00000 0.00004 0.00000 0.00004 3.14118 D7 -0.00053 0.00000 -0.00002 0.00002 0.00000 -0.00053 D8 -0.00013 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D9 3.14139 -0.00000 -0.00006 -0.00000 -0.00006 3.14133 D10 -3.14128 -0.00000 -0.00003 -0.00000 -0.00003 -3.14131 D11 0.00031 -0.00000 -0.00007 0.00002 -0.00004 0.00026 D12 0.00002 0.00000 0.00001 0.00002 0.00002 0.00004 D13 -3.14158 0.00000 -0.00003 0.00004 0.00001 -3.14157 D14 -0.00003 -0.00000 0.00002 -0.00003 -0.00001 -0.00004 D15 3.14143 -0.00000 0.00002 -0.00002 -0.00000 3.14143 D16 -3.14154 -0.00000 0.00007 -0.00005 0.00003 -3.14152 D17 -0.00009 0.00000 0.00008 -0.00004 0.00004 -0.00005 D18 0.00028 0.00000 -0.00004 0.00008 0.00003 0.00032 D19 3.14143 0.00000 0.00005 0.00001 0.00006 3.14149 D20 -3.14117 0.00000 -0.00005 0.00007 0.00002 -3.14115 D21 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00002 D22 -0.00039 -0.00000 0.00005 -0.00008 -0.00003 -0.00042 D23 -3.14139 -0.00000 0.00009 -0.00010 -0.00002 -3.14140 D24 -3.14152 -0.00000 -0.00004 -0.00001 -0.00005 -3.14157 D25 0.00068 -0.00000 -0.00001 -0.00004 -0.00004 0.00063 D26 3.13923 -0.00001 -0.00022 -0.00014 -0.00037 3.13886 D27 -0.00201 -0.00001 0.00005 -0.00031 -0.00026 -0.00227 D28 -0.00284 -0.00001 -0.00013 -0.00021 -0.00034 -0.00318 D29 3.13911 -0.00001 0.00014 -0.00038 -0.00023 3.13887 D30 0.00025 0.00000 -0.00003 0.00003 0.00000 0.00025 D31 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14133 D32 3.14125 0.00000 -0.00007 0.00006 -0.00001 3.14124 D33 -0.00034 0.00000 -0.00003 0.00003 0.00000 -0.00034 D34 3.12784 0.00000 0.00008 -0.00003 0.00006 3.12790 D35 0.00992 -0.00000 0.00032 -0.00022 0.00010 0.01002 D36 -0.01410 -0.00000 -0.00019 0.00014 -0.00005 -0.01415 D37 -3.13203 -0.00000 0.00005 -0.00005 -0.00001 -3.13203 D38 3.08531 0.00000 0.00028 -0.00008 0.00020 3.08550 D39 -0.07130 0.00000 0.00029 -0.00004 0.00025 -0.07105 D40 -0.07941 0.00000 0.00005 0.00010 0.00015 -0.07926 D41 3.04716 0.00000 0.00006 0.00015 0.00021 3.04737 D42 2.88742 0.00001 0.00087 0.00019 0.00107 2.88849 D43 -0.27388 0.00001 0.00107 0.00010 0.00117 -0.27271 D44 -0.23948 0.00001 0.00087 0.00015 0.00102 -0.23846 D45 2.88241 0.00001 0.00106 0.00006 0.00112 2.88353 D46 3.13555 -0.00000 0.00007 -0.00004 0.00003 3.13558 D47 -0.00921 0.00000 0.00008 -0.00001 0.00007 -0.00914 D48 0.01271 -0.00000 -0.00011 0.00004 -0.00007 0.01265 D49 -3.13204 0.00000 -0.00010 0.00007 -0.00003 -3.13207 D50 -3.12499 -0.00000 -0.00012 0.00004 -0.00008 -3.12507 D51 -0.00798 0.00000 0.00003 -0.00001 0.00002 -0.00796 D52 -0.00328 0.00000 0.00008 -0.00005 0.00003 -0.00325 D53 3.11374 0.00000 0.00022 -0.00010 0.00013 3.11387 D54 -0.01120 0.00000 0.00005 -0.00000 0.00005 -0.01115 D55 3.13173 0.00000 0.00008 -0.00004 0.00004 3.13178 D56 3.13363 -0.00000 0.00004 -0.00003 0.00001 3.13364 D57 -0.00662 -0.00000 0.00007 -0.00006 0.00001 -0.00661 D58 0.00011 -0.00000 0.00003 -0.00003 0.00000 0.00012 D59 -3.13893 0.00000 0.00003 -0.00002 0.00001 -3.13892 D60 3.14036 0.00000 0.00000 0.00000 0.00001 3.14036 D61 0.00131 0.00000 -0.00000 0.00002 0.00001 0.00133 D62 0.00925 -0.00000 -0.00006 0.00002 -0.00004 0.00922 D63 -3.13101 -0.00000 -0.00008 0.00004 -0.00004 -3.13105 D64 -3.13489 -0.00000 -0.00006 0.00001 -0.00005 -3.13493 D65 0.00803 -0.00000 -0.00007 0.00003 -0.00004 0.00799 D66 -0.00763 0.00000 0.00000 0.00002 0.00002 -0.00761 D67 -3.12511 -0.00000 -0.00013 0.00006 -0.00007 -3.12518 D68 3.13264 -0.00000 0.00002 -0.00000 0.00002 3.13266 D69 0.01517 -0.00000 -0.00012 0.00004 -0.00007 0.01509 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003634 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-6.080805D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076255 -0.074400 -0.147959 2 8 0 -0.074161 0.052967 1.274833 3 6 0 1.116105 0.040903 1.925384 4 6 0 2.366036 -0.087185 1.303772 5 6 0 3.519842 -0.085114 2.084380 6 6 0 3.474287 0.041969 3.484628 7 6 0 2.201009 0.169396 4.087426 8 6 0 1.046324 0.169286 3.326911 9 1 0 0.069602 0.267384 3.790446 10 1 0 2.117236 0.270220 5.165227 11 6 0 4.721826 0.035486 4.231999 12 6 0 4.897760 0.146966 5.569429 13 6 0 6.252113 0.101512 6.151610 14 6 0 6.415380 0.301349 7.631441 15 6 0 7.648045 -0.049084 8.208776 16 6 0 7.868746 0.117149 9.572848 17 6 0 6.861615 0.651041 10.383776 18 6 0 5.636758 1.015624 9.820905 19 6 0 5.411921 0.838407 8.454998 20 1 0 4.458070 1.143479 8.038181 21 1 0 4.854768 1.439781 10.444338 22 1 0 7.032421 0.784087 11.448537 23 1 0 8.823732 -0.166853 10.006260 24 1 0 8.421749 -0.454909 7.565562 25 8 0 7.250036 -0.112248 5.452823 26 1 0 4.049357 0.249203 6.236287 27 1 0 5.627419 -0.072611 3.636188 28 1 0 4.485080 -0.185076 1.594323 29 1 0 2.448811 -0.187664 0.228172 30 1 0 -1.124693 -0.041560 -0.446000 31 1 0 0.465094 0.752925 -0.620922 32 1 0 0.364073 -1.027919 -0.461165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428483 0.000000 3 C 2.394529 1.356500 0.000000 4 C 2.841210 2.444389 1.401832 0.000000 5 C 4.232654 3.686636 2.412283 1.393062 0.000000 6 C 5.080903 4.180286 2.827059 2.449700 1.406741 7 C 4.814961 3.619479 2.422386 2.800320 2.411698 8 C 3.659821 2.340948 1.409124 2.429096 2.779729 9 H 3.955898 2.528824 2.150563 3.403362 3.865109 10 H 5.758482 4.470412 3.398740 3.885933 3.403702 11 C 6.497514 5.634414 4.280389 3.760227 2.464058 12 C 7.581448 6.570569 5.252735 4.965912 3.754742 13 C 8.931056 7.987931 6.651559 6.216006 4.903315 14 C 10.139111 9.087480 7.791613 7.522469 6.269241 15 C 11.379828 10.378942 9.063960 8.693685 7.385905 16 C 12.556028 11.486990 10.202338 9.934747 8.662046 17 C 12.632409 11.464534 10.243416 10.158823 8.977158 18 C 11.541444 10.323596 9.150172 9.189960 8.096097 19 C 10.245202 9.070214 7.856584 7.827782 6.709518 20 H 9.436960 8.214207 7.053417 7.158449 6.151216 21 H 11.781532 10.502257 9.407818 9.595590 8.602106 22 H 13.628977 12.431504 11.235906 11.200470 10.038983 23 H 13.502833 12.468305 11.169210 10.837042 9.533841 24 H 11.482999 10.583558 9.242829 8.718767 7.362663 25 O 9.221971 8.433668 7.077528 6.408488 5.026082 26 H 7.608153 6.454296 5.218357 5.222684 4.198868 27 H 6.844828 6.172501 4.826146 4.009613 2.617279 28 H 4.884012 4.576615 3.392736 2.141109 1.087121 29 H 2.555437 2.742041 2.169994 1.083450 2.145491 30 H 1.090471 2.018371 3.263654 3.904993 5.289274 31 H 1.096002 2.091561 2.722951 2.832633 4.165627 32 H 1.095986 2.091424 2.720946 2.829813 4.162638 6 7 8 9 10 6 C 0.000000 7 C 1.414510 0.000000 8 C 2.436408 1.382635 0.000000 9 H 3.425815 2.154226 1.085575 0.000000 10 H 2.172118 1.085743 2.129894 2.466340 0.000000 11 C 1.454290 2.528508 3.787664 4.678881 2.776671 12 C 2.526598 3.077223 4.456786 5.146881 2.812451 13 C 3.851319 4.547187 5.923154 6.620124 4.254247 14 C 5.090518 5.508029 6.882818 7.417768 4.955524 15 C 6.304453 6.833994 8.213587 8.778074 6.320996 16 C 7.508885 7.887702 9.249859 9.710067 7.247788 17 C 7.709943 7.848393 9.156913 9.473681 7.063102 18 C 6.765552 6.737452 7.997520 8.241330 5.883706 19 C 5.393823 5.461980 6.767824 7.115088 4.690456 20 H 4.787066 4.653131 5.897891 6.170043 3.807354 21 H 7.231678 7.004759 8.171669 8.279288 6.060608 22 H 8.754137 8.826458 10.108024 10.363117 7.993941 23 H 8.437527 8.888539 10.257425 10.745217 8.282736 24 H 6.432597 7.154355 8.529518 9.194105 6.784858 25 O 4.260735 5.237969 6.563902 7.380125 5.155059 26 H 2.818737 2.835554 4.181993 4.671286 2.209231 27 H 2.161499 3.464458 4.597890 5.570342 3.844070 28 H 2.155575 3.399734 3.866843 4.952183 4.308750 29 H 3.421818 3.883650 3.420024 4.307842 4.969317 30 H 6.050407 5.626432 4.358053 4.412399 6.487926 31 H 5.139673 5.051974 4.032846 4.455596 6.036729 32 H 5.136864 5.049512 4.030917 4.454293 6.034487 11 12 13 14 15 11 C 0.000000 12 C 1.353551 0.000000 13 C 2.455818 1.474881 0.000000 14 C 3.807232 2.564936 1.502162 0.000000 15 C 4.938083 3.816891 2.490630 1.405554 0.000000 16 C 6.199552 4.985481 3.783995 2.432132 1.391774 17 C 6.542321 5.223865 4.310999 2.810117 2.416458 18 C 5.747490 4.401787 3.831186 2.431088 2.788877 19 C 4.353692 3.011472 2.560183 1.404851 2.418371 20 H 3.972938 2.698351 2.804182 2.169258 3.409876 21 H 6.370469 5.043605 4.708615 3.412319 3.875158 22 H 7.614307 6.287020 5.397428 3.896665 3.401355 23 H 7.085807 5.932724 4.641505 3.414548 2.151059 24 H 5.004254 4.094545 2.648808 2.145177 1.084913 25 O 2.811420 2.369387 1.236870 2.369408 2.785261 26 H 2.124867 1.083946 2.209325 2.747224 4.114638 27 H 1.089391 2.077988 2.597674 4.089349 4.999205 28 H 2.657448 4.010240 4.896264 6.356844 7.333065 29 H 4.609450 5.885436 7.045272 8.413157 9.525822 30 H 7.488083 8.514157 9.897787 11.055105 12.323398 31 H 6.495023 7.637811 8.932027 10.183875 11.410590 32 H 6.492044 7.635623 8.925997 10.191935 11.365837 16 17 18 19 20 16 C 0.000000 17 C 1.398913 0.000000 18 C 2.418793 1.396432 0.000000 19 C 2.793885 2.420105 1.395585 0.000000 20 H 3.878308 3.394311 2.140971 1.084729 0.000000 21 H 3.404837 2.157131 1.086318 2.151637 2.456574 22 H 2.159272 1.086550 2.156542 3.404445 4.288004 23 H 1.086509 2.159021 3.404323 3.880389 4.964808 24 H 2.159227 3.405800 3.873656 3.394529 4.299880 25 O 4.172533 5.004776 4.791127 3.646296 4.006994 26 H 5.073245 5.027120 3.994587 2.669536 2.052705 27 H 6.348503 6.897598 6.279734 4.908903 4.714211 28 H 8.671644 9.143386 8.393133 6.998244 6.579444 29 H 10.807016 11.104620 10.179953 8.804176 8.173451 30 H 13.464192 13.473859 12.338727 11.078332 10.225110 31 H 12.614723 12.729071 11.655336 10.336863 9.543398 32 H 12.582239 12.753420 11.734489 10.414505 9.680633 21 22 23 24 25 21 H 0.000000 22 H 2.486066 0.000000 23 H 4.304168 2.488624 0.000000 24 H 4.959894 4.306140 2.490295 0.000000 25 O 5.749898 6.066248 4.818017 2.440081 0.000000 26 H 4.446780 6.029289 6.097578 4.623911 3.314937 27 H 7.016781 7.983781 7.127630 4.836777 2.436108 28 H 9.005531 10.224175 9.464931 7.157225 4.747453 29 H 10.621076 12.159374 11.672663 9.464920 7.096086 30 H 12.511906 14.446460 14.430405 12.469584 10.243886 31 H 11.923967 13.740546 13.551746 11.479797 9.147368 32 H 12.049311 13.769214 13.486076 11.387837 9.123059 26 27 28 29 30 26 H 0.000000 27 H 3.058489 0.000000 28 H 4.682550 2.342392 0.000000 29 H 6.232981 4.661691 2.452095 0.000000 30 H 8.456258 7.890262 5.971018 3.639475 0.000000 31 H 7.753837 6.741965 4.684809 2.353890 1.785841 32 H 7.750369 6.738229 4.681678 2.351030 1.785933 31 32 31 H 0.000000 32 H 1.790847 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.720460 -0.147190 0.004032 2 8 0 -5.593730 -1.018677 -0.103453 3 6 0 -4.349846 -0.479844 -0.053399 4 6 0 -4.075637 0.886395 0.099354 5 6 0 -2.751202 1.316612 0.136844 6 6 0 -1.671546 0.421635 0.026035 7 6 0 -1.974957 -0.951384 -0.127589 8 6 0 -3.284032 -1.394647 -0.166566 9 1 0 -3.515869 -2.448627 -0.284253 10 1 0 -1.173761 -1.678681 -0.216820 11 6 0 -0.315971 0.946128 0.073824 12 6 0 0.849837 0.263600 -0.010712 13 6 0 2.139429 0.977424 0.041050 14 6 0 3.413307 0.181695 0.017768 15 6 0 4.611221 0.868515 -0.244649 16 6 0 5.827877 0.193285 -0.273751 17 6 0 5.869370 -1.183047 -0.026880 18 6 0 4.688248 -1.875406 0.248097 19 6 0 3.467135 -1.199970 0.266189 20 1 0 2.565182 -1.756410 0.497471 21 1 0 4.715984 -2.942401 0.450184 22 1 0 6.818298 -1.711950 -0.046592 23 1 0 6.744489 0.736281 -0.487008 24 1 0 4.563598 1.936971 -0.426778 25 8 0 2.194192 2.212220 0.087176 26 1 0 0.857177 -0.812652 -0.139424 27 1 0 -0.232448 2.025723 0.193292 28 1 0 -2.547387 2.377853 0.255418 29 1 0 -4.875700 1.611537 0.188422 30 1 0 -7.598708 -0.790061 -0.063236 31 1 0 -6.724459 0.379011 0.965447 32 1 0 -6.736748 0.582256 -0.813787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5643990 0.1302614 0.1206670 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.8037198113 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000011 -0.000000 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19324332. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2238 757. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1539 1495. Error on total polarization charges = 0.01017 SCF Done: E(RB3LYP) = -768.572677612 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006660 0.000004245 -0.000008450 2 8 -0.000011552 -0.000013159 -0.000001193 3 6 0.000017282 0.000006610 0.000009197 4 6 -0.000004773 -0.000001493 -0.000012780 5 6 0.000012964 0.000008686 0.000015257 6 6 0.000002799 0.000005054 -0.000001046 7 6 0.000022686 -0.000010989 0.000005289 8 6 -0.000020674 0.000001142 -0.000011297 9 1 0.000006794 -0.000003526 0.000001704 10 1 -0.000001993 -0.000005698 -0.000004548 11 6 -0.000007832 0.000005762 0.000010917 12 6 -0.000011871 0.000007263 -0.000007381 13 6 0.000048543 -0.000008092 -0.000028677 14 6 -0.000010041 0.000004648 0.000017311 15 6 -0.000006891 0.000005048 -0.000026442 16 6 0.000009257 0.000002120 0.000013178 17 6 0.000004771 -0.000000278 0.000008395 18 6 -0.000007863 0.000003736 0.000012317 19 6 0.000002891 -0.000010178 -0.000016894 20 1 0.000005112 -0.000000786 0.000007005 21 1 0.000003797 -0.000004402 -0.000004290 22 1 -0.000001037 -0.000001290 -0.000006157 23 1 -0.000003937 0.000001974 -0.000004696 24 1 -0.000002104 0.000004575 0.000003919 25 8 -0.000033825 0.000005457 0.000023756 26 1 0.000003982 0.000004212 -0.000007083 27 1 -0.000001026 -0.000010804 -0.000002823 28 1 -0.000006483 0.000000782 0.000000380 29 1 0.000006727 0.000002129 0.000014253 30 1 0.000004205 -0.000000589 -0.000001118 31 1 -0.000006264 -0.000008142 0.000002321 32 1 -0.000006985 0.000005981 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048543 RMS 0.000010944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041791 RMS 0.000007750 Search for a local minimum. Step number 12 out of a maximum of 164 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 8 9 10 11 12 DE= -7.84D-08 DEPred=-6.08D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.61D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00288 0.00920 0.01677 0.02114 0.02555 Eigenvalues --- 0.02660 0.02678 0.02703 0.02772 0.02781 Eigenvalues --- 0.02789 0.02799 0.02800 0.02808 0.02811 Eigenvalues --- 0.02814 0.02820 0.02824 0.02828 0.02833 Eigenvalues --- 0.02834 0.02840 0.02857 0.02869 0.02874 Eigenvalues --- 0.02880 0.04805 0.10368 0.10707 0.14972 Eigenvalues --- 0.15531 0.15952 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16029 Eigenvalues --- 0.16060 0.16175 0.16618 0.20620 0.21998 Eigenvalues --- 0.22000 0.22023 0.22257 0.22741 0.23253 Eigenvalues --- 0.23954 0.24603 0.24992 0.25063 0.25351 Eigenvalues --- 0.30334 0.31918 0.32116 0.32169 0.32459 Eigenvalues --- 0.33153 0.33185 0.33214 0.33264 0.33305 Eigenvalues --- 0.33493 0.33635 0.33832 0.34615 0.35230 Eigenvalues --- 0.36685 0.41595 0.43046 0.49730 0.50165 Eigenvalues --- 0.50375 0.50995 0.52018 0.53234 0.54525 Eigenvalues --- 0.54998 0.55682 0.55955 0.56130 0.56274 Eigenvalues --- 0.56800 0.57043 0.59062 0.63485 0.96776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.90835488D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.70051 -0.70051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060328 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69944 0.00001 0.00001 0.00002 0.00004 2.69948 R2 2.06069 -0.00000 0.00001 -0.00001 -0.00000 2.06069 R3 2.07114 -0.00001 0.00000 -0.00001 -0.00001 2.07114 R4 2.07111 -0.00001 0.00001 -0.00001 -0.00000 2.07111 R5 2.56341 0.00003 -0.00009 0.00008 -0.00001 2.56340 R6 2.64908 0.00001 0.00002 0.00002 0.00004 2.64912 R7 2.66286 -0.00000 -0.00000 -0.00001 -0.00001 2.66285 R8 2.63250 0.00001 -0.00006 0.00002 -0.00004 2.63246 R9 2.04742 -0.00001 0.00004 -0.00005 -0.00001 2.04742 R10 2.65836 -0.00001 0.00004 -0.00002 0.00001 2.65837 R11 2.05436 -0.00001 0.00000 -0.00000 0.00000 2.05436 R12 2.67304 -0.00001 -0.00001 -0.00002 -0.00003 2.67301 R13 2.74821 -0.00001 0.00004 -0.00002 0.00002 2.74824 R14 2.61280 0.00001 -0.00002 0.00001 -0.00000 2.61280 R15 2.05176 -0.00001 0.00001 -0.00000 0.00000 2.05176 R16 2.05144 -0.00001 0.00001 -0.00001 0.00000 2.05144 R17 2.55784 -0.00001 0.00000 -0.00001 -0.00001 2.55783 R18 2.05865 0.00000 -0.00000 0.00000 -0.00000 2.05865 R19 2.78712 0.00001 -0.00000 0.00002 0.00001 2.78713 R20 2.04836 -0.00001 0.00001 -0.00000 0.00001 2.04837 R21 2.83868 0.00001 -0.00000 0.00000 0.00000 2.83868 R22 2.33735 -0.00004 0.00004 -0.00003 0.00001 2.33735 R23 2.65611 -0.00001 0.00001 -0.00002 -0.00001 2.65610 R24 2.65478 -0.00001 0.00003 -0.00002 0.00001 2.65480 R25 2.63007 0.00001 -0.00002 0.00001 -0.00001 2.63006 R26 2.05019 -0.00001 0.00000 -0.00000 -0.00000 2.05019 R27 2.64356 -0.00000 -0.00001 0.00000 -0.00001 2.64355 R28 2.05320 -0.00001 0.00001 -0.00000 0.00000 2.05321 R29 2.63887 0.00000 -0.00000 0.00001 0.00000 2.63888 R30 2.05328 -0.00001 0.00001 -0.00001 0.00000 2.05328 R31 2.63727 0.00001 -0.00004 0.00001 -0.00003 2.63725 R32 2.05284 -0.00001 0.00001 -0.00001 0.00000 2.05284 R33 2.04984 -0.00001 0.00000 0.00000 0.00000 2.04984 A1 1.84518 0.00000 0.00004 -0.00005 -0.00001 1.84517 A2 1.94098 0.00000 -0.00005 0.00005 -0.00001 1.94097 A3 1.94080 0.00000 -0.00007 0.00006 -0.00001 1.94079 A4 1.91157 -0.00000 0.00004 -0.00004 0.00001 1.91158 A5 1.91173 -0.00000 0.00004 -0.00004 -0.00000 1.91173 A6 1.91237 -0.00000 0.00001 0.00002 0.00002 1.91239 A7 2.06936 0.00004 -0.00017 0.00025 0.00008 2.06943 A8 2.17794 0.00003 -0.00012 0.00016 0.00003 2.17798 A9 2.01832 -0.00002 0.00011 -0.00011 -0.00000 2.01832 A10 2.08692 -0.00001 0.00001 -0.00005 -0.00003 2.08689 A11 2.08276 0.00000 -0.00000 0.00002 0.00002 2.08278 A12 2.11392 0.00001 -0.00009 0.00006 -0.00003 2.11388 A13 2.08651 -0.00001 0.00009 -0.00008 0.00001 2.08652 A14 2.13067 0.00000 -0.00001 0.00001 -0.00001 2.13066 A15 2.07448 -0.00000 0.00004 -0.00001 0.00003 2.07451 A16 2.07803 0.00000 -0.00003 0.00001 -0.00002 2.07801 A17 2.05045 -0.00000 0.00002 -0.00001 0.00001 2.05046 A18 2.07528 0.00000 -0.00004 0.00002 -0.00002 2.07526 A19 2.15745 -0.00000 0.00002 -0.00000 0.00001 2.15747 A20 2.11453 0.00000 -0.00002 0.00001 -0.00000 2.11453 A21 2.09538 0.00000 -0.00001 0.00000 -0.00000 2.09538 A22 2.07327 -0.00000 0.00002 -0.00002 0.00000 2.07327 A23 2.10103 0.00000 -0.00000 0.00002 0.00002 2.10104 A24 2.06858 0.00000 -0.00004 0.00001 -0.00003 2.06856 A25 2.11358 -0.00001 0.00004 -0.00003 0.00001 2.11358 A26 2.23816 -0.00000 0.00001 -0.00001 0.00000 2.23817 A27 2.01804 -0.00000 0.00000 -0.00001 -0.00000 2.01803 A28 2.02699 0.00000 -0.00001 0.00001 0.00000 2.02699 A29 2.10232 -0.00000 -0.00003 0.00002 -0.00001 2.10231 A30 2.11054 -0.00000 0.00001 -0.00001 -0.00000 2.11054 A31 2.07008 0.00000 0.00002 -0.00001 0.00001 2.07009 A32 2.07667 0.00000 0.00006 -0.00004 0.00002 2.07669 A33 2.12140 -0.00000 -0.00006 0.00004 -0.00001 2.12138 A34 2.08503 -0.00000 0.00000 -0.00001 -0.00001 2.08502 A35 2.05646 -0.00002 0.00002 -0.00002 -0.00001 2.05645 A36 2.15404 0.00002 -0.00000 0.00001 0.00001 2.15405 A37 2.07252 0.00000 -0.00002 0.00001 -0.00000 2.07252 A38 2.10815 0.00000 0.00000 -0.00000 0.00000 2.10816 A39 2.06595 0.00000 -0.00004 0.00002 -0.00002 2.06593 A40 2.10908 -0.00000 0.00003 -0.00002 0.00002 2.10909 A41 2.09389 -0.00000 0.00000 -0.00001 -0.00000 2.09389 A42 2.09338 -0.00000 0.00002 -0.00001 0.00001 2.09339 A43 2.09591 0.00000 -0.00002 0.00001 -0.00001 2.09590 A44 2.09147 -0.00000 0.00000 -0.00000 0.00000 2.09147 A45 2.09626 0.00000 0.00000 0.00000 0.00000 2.09627 A46 2.09545 0.00000 -0.00000 -0.00000 -0.00000 2.09544 A47 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A48 2.09673 0.00000 -0.00003 0.00001 -0.00002 2.09671 A49 2.08898 -0.00000 0.00003 -0.00001 0.00002 2.08899 A50 2.10276 0.00000 0.00000 -0.00001 -0.00000 2.10276 A51 2.10639 0.00000 -0.00001 0.00001 0.00000 2.10639 A52 2.07378 -0.00001 0.00001 -0.00001 0.00000 2.07378 D1 3.13929 0.00000 0.00032 0.00017 0.00049 3.13979 D2 -1.07054 0.00000 0.00037 0.00012 0.00049 -1.07005 D3 1.06584 0.00001 0.00029 0.00021 0.00051 1.06635 D4 0.00129 -0.00000 -0.00034 -0.00011 -0.00045 0.00085 D5 -3.14055 -0.00000 -0.00030 -0.00008 -0.00037 -3.14093 D6 3.14118 0.00000 0.00003 0.00003 0.00006 3.14124 D7 -0.00053 0.00000 0.00000 0.00002 0.00002 -0.00051 D8 -0.00014 -0.00000 -0.00001 -0.00001 -0.00002 -0.00016 D9 3.14133 -0.00000 -0.00004 -0.00002 -0.00006 3.14127 D10 -3.14131 -0.00000 -0.00002 -0.00001 -0.00003 -3.14135 D11 0.00026 0.00000 -0.00003 0.00002 -0.00002 0.00025 D12 0.00004 0.00000 0.00002 0.00002 0.00004 0.00008 D13 -3.14157 0.00000 0.00001 0.00005 0.00005 -3.14151 D14 -0.00004 -0.00000 -0.00001 -0.00003 -0.00004 -0.00008 D15 3.14143 -0.00000 -0.00000 -0.00002 -0.00002 3.14141 D16 -3.14152 -0.00000 0.00002 -0.00002 0.00000 -3.14151 D17 -0.00005 -0.00000 0.00003 -0.00001 0.00002 -0.00003 D18 0.00032 0.00000 0.00002 0.00005 0.00008 0.00040 D19 3.14149 0.00000 0.00004 0.00003 0.00007 3.14156 D20 -3.14115 0.00000 0.00002 0.00004 0.00006 -3.14109 D21 0.00002 0.00000 0.00003 0.00002 0.00006 0.00008 D22 -0.00042 -0.00000 -0.00002 -0.00004 -0.00006 -0.00048 D23 -3.14140 -0.00000 -0.00001 -0.00009 -0.00011 -3.14151 D24 -3.14157 -0.00000 -0.00004 -0.00002 -0.00006 3.14156 D25 0.00063 -0.00000 -0.00003 -0.00007 -0.00010 0.00053 D26 3.13886 -0.00001 -0.00026 -0.00049 -0.00074 3.13812 D27 -0.00227 -0.00001 -0.00018 -0.00049 -0.00067 -0.00294 D28 -0.00318 -0.00001 -0.00024 -0.00051 -0.00075 -0.00393 D29 3.13887 -0.00001 -0.00016 -0.00052 -0.00068 3.13820 D30 0.00025 0.00000 0.00000 0.00001 0.00001 0.00025 D31 -3.14133 -0.00000 0.00001 -0.00002 -0.00001 -3.14134 D32 3.14124 0.00000 -0.00001 0.00006 0.00005 3.14129 D33 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 D34 3.12790 -0.00000 0.00004 -0.00003 0.00001 3.12792 D35 0.01002 -0.00000 0.00007 -0.00010 -0.00002 0.01000 D36 -0.01415 0.00000 -0.00004 -0.00002 -0.00006 -0.01421 D37 -3.13203 -0.00000 -0.00000 -0.00009 -0.00010 -3.13213 D38 3.08550 0.00000 0.00014 -0.00001 0.00013 3.08563 D39 -0.07105 -0.00000 0.00018 -0.00006 0.00012 -0.07093 D40 -0.07926 0.00000 0.00011 0.00006 0.00016 -0.07909 D41 3.04737 0.00000 0.00014 0.00001 0.00015 3.04753 D42 2.88849 0.00001 0.00075 -0.00017 0.00057 2.88906 D43 -0.27271 0.00000 0.00082 -0.00020 0.00062 -0.27208 D44 -0.23846 0.00001 0.00071 -0.00013 0.00058 -0.23788 D45 2.88353 0.00001 0.00079 -0.00015 0.00063 2.88416 D46 3.13558 -0.00000 0.00002 -0.00001 0.00001 3.13560 D47 -0.00914 -0.00000 0.00005 -0.00001 0.00004 -0.00910 D48 0.01265 0.00000 -0.00005 0.00001 -0.00003 0.01261 D49 -3.13207 0.00000 -0.00002 0.00001 -0.00001 -3.13208 D50 -3.12507 0.00000 -0.00005 0.00002 -0.00003 -3.12510 D51 -0.00796 -0.00000 0.00001 0.00001 0.00002 -0.00794 D52 -0.00325 -0.00000 0.00002 -0.00001 0.00002 -0.00323 D53 3.11387 -0.00000 0.00009 -0.00002 0.00007 3.11394 D54 -0.01115 0.00000 0.00003 -0.00001 0.00003 -0.01113 D55 3.13178 -0.00000 0.00003 -0.00002 0.00001 3.13179 D56 3.13364 0.00000 0.00001 -0.00001 0.00000 3.13365 D57 -0.00661 -0.00000 0.00001 -0.00002 -0.00001 -0.00662 D58 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D59 -3.13892 -0.00000 0.00001 -0.00000 0.00000 -3.13892 D60 3.14036 0.00000 0.00001 0.00001 0.00001 3.14038 D61 0.00133 0.00000 0.00001 0.00001 0.00002 0.00135 D62 0.00922 0.00000 -0.00003 0.00001 -0.00002 0.00920 D63 -3.13105 0.00000 -0.00003 0.00001 -0.00002 -3.13107 D64 -3.13493 -0.00000 -0.00003 0.00001 -0.00002 -3.13495 D65 0.00799 0.00000 -0.00003 0.00001 -0.00002 0.00797 D66 -0.00761 0.00000 0.00002 -0.00000 0.00001 -0.00760 D67 -3.12518 0.00000 -0.00005 0.00001 -0.00004 -3.12522 D68 3.13266 0.00000 0.00001 -0.00001 0.00001 3.13267 D69 0.01509 0.00000 -0.00005 0.00001 -0.00004 0.01505 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002500 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-2.954182D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076270 -0.073555 -0.148112 2 8 0 -0.074133 0.052942 1.274776 3 6 0 1.116112 0.040742 1.925349 4 6 0 2.366098 -0.087206 1.303772 5 6 0 3.519852 -0.085367 2.084419 6 6 0 3.474231 0.041392 3.484701 7 6 0 2.200939 0.168633 4.087474 8 6 0 1.046290 0.168729 3.326907 9 1 0 0.069539 0.266672 3.790420 10 1 0 2.117119 0.269106 5.165306 11 6 0 4.721761 0.034773 4.232112 12 6 0 4.897703 0.146734 5.569496 13 6 0 6.252040 0.101054 6.151714 14 6 0 6.415373 0.301266 7.631489 15 6 0 7.648180 -0.048704 8.208790 16 6 0 7.868955 0.117873 9.572804 17 6 0 6.861740 0.651626 10.383708 18 6 0 5.636720 1.015725 9.820871 19 6 0 5.411818 0.838184 8.455031 20 1 0 4.457822 1.142846 8.038247 21 1 0 4.854666 1.439760 10.444308 22 1 0 7.032599 0.784947 11.448427 23 1 0 8.824058 -0.165761 10.006200 24 1 0 8.421936 -0.454429 7.565575 25 8 0 7.249903 -0.113208 5.452990 26 1 0 4.049319 0.249564 6.236292 27 1 0 5.627330 -0.073815 3.636357 28 1 0 4.485123 -0.185237 1.594407 29 1 0 2.448899 -0.187437 0.228154 30 1 0 -1.124702 -0.040237 -0.446117 31 1 0 0.465308 0.753908 -0.620561 32 1 0 0.363778 -1.027013 -0.461892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428502 0.000000 3 C 2.394594 1.356495 0.000000 4 C 2.841358 2.444424 1.401853 0.000000 5 C 4.232780 3.686649 2.412296 1.393040 0.000000 6 C 5.081005 4.180286 2.827067 2.449684 1.406748 7 C 4.815031 3.619476 2.422393 2.800308 2.411696 8 C 3.659864 2.340939 1.409121 2.429089 2.779722 9 H 3.955888 2.528791 2.150546 3.403356 3.865105 10 H 5.758540 4.470406 3.398747 3.885922 3.403701 11 C 6.497631 5.634428 4.280409 3.760214 2.464063 12 C 7.581555 6.570583 5.252758 4.965899 3.754745 13 C 8.931170 7.987947 6.651582 6.215989 4.903314 14 C 10.139236 9.087527 7.791666 7.522469 6.269251 15 C 11.380051 10.379066 9.064080 8.693742 7.385957 16 C 12.556251 11.487129 10.202470 9.934806 8.662096 17 C 12.632542 11.464615 10.243498 10.158834 8.977170 18 C 11.541465 10.323591 9.150178 9.189908 8.096063 19 C 10.245216 9.070189 7.856574 7.827724 6.709485 20 H 9.436848 8.214076 7.053309 7.158316 6.151127 21 H 11.781495 10.502221 9.407800 9.595520 8.602064 22 H 13.629115 12.431598 11.235999 11.200487 10.038998 23 H 13.503126 12.468497 11.169388 10.837143 9.533923 24 H 11.483272 10.583703 9.242965 8.718842 7.362724 25 O 9.222078 8.433658 7.077524 6.408450 5.026065 26 H 7.608252 6.454313 5.218384 5.222681 4.198877 27 H 6.844944 6.172505 4.826154 4.009584 2.617271 28 H 4.884174 4.576649 3.392761 2.141109 1.087122 29 H 2.555587 2.742060 2.169990 1.083447 2.145479 30 H 1.090470 2.018378 3.263687 3.905125 5.289379 31 H 1.095997 2.091567 2.722831 2.832584 4.165518 32 H 1.095985 2.091432 2.721218 2.830211 4.163076 6 7 8 9 10 6 C 0.000000 7 C 1.414496 0.000000 8 C 2.436394 1.382634 0.000000 9 H 3.425806 2.154233 1.085578 0.000000 10 H 2.172105 1.085745 2.129897 2.466354 0.000000 11 C 1.454303 2.528514 3.787669 4.678894 2.776675 12 C 2.526606 3.077239 4.456800 5.146908 2.812470 13 C 3.851329 4.547204 5.923170 6.620155 4.254270 14 C 5.090549 5.508092 6.882880 7.417858 4.955611 15 C 6.304521 6.834100 8.213709 8.778227 6.321110 16 C 7.508957 7.887827 9.250004 9.710252 7.247932 17 C 7.709986 7.848497 9.157024 9.473840 7.063248 18 C 6.765555 6.737507 7.997564 8.241416 5.883819 19 C 5.393820 5.462014 6.767841 7.115137 4.690542 20 H 4.787006 4.653087 5.897811 6.169987 3.807374 21 H 7.231678 7.004811 8.171698 8.279361 6.060731 22 H 8.754186 8.826574 10.108150 10.363295 7.994101 23 H 8.437624 8.888692 10.257608 10.745443 8.282898 24 H 6.432663 7.154453 8.529642 9.194255 6.784947 25 O 4.260723 5.237948 6.563881 7.380114 5.155036 26 H 2.818743 2.835573 4.182013 4.671320 2.209251 27 H 2.161506 3.464454 4.597882 5.570342 3.844068 28 H 2.155569 3.399721 3.866837 4.952179 4.308734 29 H 3.421808 3.883635 3.420006 4.307819 4.969304 30 H 6.050470 5.626452 4.358048 4.412329 6.487924 31 H 5.139502 5.051787 4.032677 4.455422 6.036536 32 H 5.137316 5.049898 4.031206 4.454476 6.034856 11 12 13 14 15 11 C 0.000000 12 C 1.353546 0.000000 13 C 2.455812 1.474887 0.000000 14 C 3.807243 2.564959 1.502164 0.000000 15 C 4.938103 3.816962 2.490622 1.405550 0.000000 16 C 6.199574 4.985544 3.783986 2.432126 1.391770 17 C 6.542335 5.223887 4.310990 2.810108 2.416447 18 C 5.747490 4.401759 3.831182 2.431079 2.788869 19 C 4.353699 3.011433 2.560196 1.404857 2.418372 20 H 3.972927 2.698233 2.804203 2.169266 3.409878 21 H 6.370481 5.043567 4.708626 3.412320 3.875151 22 H 7.614324 6.287044 5.397421 3.896656 3.401347 23 H 7.085841 5.932813 4.641501 3.414547 2.151064 24 H 5.004257 4.094624 2.648776 2.145161 1.084912 25 O 2.811395 2.369386 1.236873 2.369407 2.785179 26 H 2.124865 1.083949 2.209341 2.747264 4.114793 27 H 1.089390 2.077986 2.597665 4.089349 4.999161 28 H 2.657422 4.010207 4.896223 6.356800 7.333050 29 H 4.609443 5.885427 7.045259 8.413151 9.525877 30 H 7.488163 8.514218 9.897861 11.055183 12.323593 31 H 6.494843 7.637512 8.931752 10.183540 11.410315 32 H 6.492541 7.636216 8.926587 10.192593 11.366633 16 17 18 19 20 16 C 0.000000 17 C 1.398906 0.000000 18 C 2.418791 1.396434 0.000000 19 C 2.793883 2.420097 1.395572 0.000000 20 H 3.878307 3.394305 2.140961 1.084729 0.000000 21 H 3.404826 2.157122 1.086319 2.151636 2.456578 22 H 2.159268 1.086551 2.156542 3.404435 4.287995 23 H 1.086510 2.159010 3.404318 3.880388 4.964807 24 H 2.159232 3.405795 3.873647 3.394523 4.299873 25 O 4.172468 5.004760 4.791163 3.646362 4.007112 26 H 5.073389 5.027169 3.994503 2.669398 2.052284 27 H 6.348466 6.897592 6.279761 4.908952 4.714302 28 H 8.671620 9.143328 8.393045 6.998165 6.579332 29 H 10.807067 11.104615 10.179884 8.804107 8.173309 30 H 13.464384 13.473939 12.338676 11.078274 10.224905 31 H 12.614405 12.728658 11.654851 10.336413 9.542871 32 H 12.583067 12.754152 11.735073 10.415047 9.681004 21 22 23 24 25 21 H 0.000000 22 H 2.486047 0.000000 23 H 4.304150 2.488611 0.000000 24 H 4.959886 4.306140 2.490318 0.000000 25 O 5.749968 6.066232 4.817930 2.439900 0.000000 26 H 4.446634 6.029341 6.097773 4.624108 3.314952 27 H 7.016846 7.983776 7.127582 4.836677 2.436072 28 H 9.005439 10.224118 9.464935 7.157220 4.747405 29 H 10.620984 12.159373 11.672760 9.464999 7.096060 30 H 12.511778 14.446545 14.430680 12.469846 10.243964 31 H 11.923430 13.740114 13.551478 11.479583 9.147165 32 H 12.049824 13.769970 13.486996 11.388678 9.123573 26 27 28 29 30 26 H 0.000000 27 H 3.058489 0.000000 28 H 4.682528 2.342351 0.000000 29 H 6.232980 4.661672 2.452114 0.000000 30 H 8.456303 7.890352 5.971173 3.639633 0.000000 31 H 7.753446 6.741880 4.684762 2.353950 1.785842 32 H 7.751034 6.738636 4.682141 2.351336 1.785931 31 32 31 H 0.000000 32 H 1.790856 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.720557 -0.147297 0.005060 2 8 0 -5.593764 -1.018614 -0.103393 3 6 0 -4.349880 -0.479787 -0.053436 4 6 0 -4.075602 0.886428 0.099601 5 6 0 -2.751177 1.316626 0.136881 6 6 0 -1.671550 0.421657 0.025630 7 6 0 -1.975000 -0.951302 -0.128319 8 6 0 -3.284086 -1.394545 -0.167113 9 1 0 -3.515968 -2.448489 -0.285064 10 1 0 -1.173825 -1.678571 -0.217993 11 6 0 -0.315954 0.946143 0.073317 12 6 0 0.849841 0.263554 -0.010829 13 6 0 2.139444 0.977385 0.040766 14 6 0 3.413333 0.181663 0.017766 15 6 0 4.611325 0.868544 -0.244115 16 6 0 5.827994 0.193335 -0.272949 17 6 0 5.869413 -1.183045 -0.026371 18 6 0 4.688202 -1.875478 0.248044 19 6 0 3.467088 -1.200064 0.265888 20 1 0 2.565056 -1.756575 0.496696 21 1 0 4.715897 -2.942521 0.449885 22 1 0 6.818353 -1.711938 -0.045870 23 1 0 6.744680 0.736376 -0.485779 24 1 0 4.563735 1.937039 -0.426021 25 8 0 2.194199 2.212199 0.086516 26 1 0 0.857167 -0.812758 -0.139066 27 1 0 -0.232421 2.025776 0.192410 28 1 0 -2.547300 2.377833 0.255654 29 1 0 -4.875650 1.611539 0.189006 30 1 0 -7.598753 -0.790279 -0.061806 31 1 0 -6.723992 0.378641 0.966614 32 1 0 -6.737476 0.582349 -0.812567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5644574 0.1302596 0.1206653 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.8016082326 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19293888. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2523. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2505 200. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2523. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2536 1056. Error on total polarization charges = 0.01017 SCF Done: E(RB3LYP) = -768.572677669 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000257 0.000001336 0.000005717 2 8 -0.000017373 -0.000005771 -0.000008181 3 6 0.000035103 0.000000224 0.000005859 4 6 -0.000032805 -0.000000358 -0.000021945 5 6 0.000022497 0.000007418 0.000029011 6 6 0.000017958 0.000002191 -0.000003311 7 6 0.000019944 -0.000007417 0.000010434 8 6 -0.000030297 0.000000868 -0.000012166 9 1 0.000008773 -0.000003748 0.000003210 10 1 -0.000002843 -0.000005331 -0.000005386 11 6 -0.000016702 0.000008714 0.000004306 12 6 -0.000009473 0.000003151 -0.000000194 13 6 0.000048989 -0.000014089 -0.000030378 14 6 -0.000017026 0.000007830 0.000015656 15 6 -0.000005153 0.000004666 -0.000030000 16 6 0.000013212 0.000000178 0.000015905 17 6 0.000001575 0.000002064 0.000011132 18 6 -0.000006440 0.000005600 0.000023511 19 6 0.000003202 -0.000011867 -0.000026108 20 1 0.000007508 0.000001068 0.000010188 21 1 0.000003028 -0.000004835 -0.000005904 22 1 -0.000001161 -0.000001760 -0.000006633 23 1 -0.000003752 0.000002238 -0.000006199 24 1 -0.000001950 0.000003658 0.000005051 25 8 -0.000036888 0.000008900 0.000024108 26 1 0.000005916 0.000003062 -0.000012064 27 1 -0.000000024 -0.000008363 -0.000003156 28 1 -0.000008107 0.000000992 -0.000001843 29 1 0.000007651 0.000001888 0.000010163 30 1 0.000003975 -0.000001380 -0.000000744 31 1 -0.000005353 -0.000007299 0.000001054 32 1 -0.000004240 0.000006177 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048989 RMS 0.000013469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045055 RMS 0.000007382 Search for a local minimum. Step number 13 out of a maximum of 164 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 8 9 10 11 12 13 DE= -5.67D-08 DEPred=-2.95D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 2.18D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00298 0.00443 0.01601 0.02086 0.02556 Eigenvalues --- 0.02660 0.02669 0.02701 0.02772 0.02780 Eigenvalues --- 0.02788 0.02792 0.02806 0.02809 0.02811 Eigenvalues --- 0.02816 0.02820 0.02825 0.02829 0.02834 Eigenvalues --- 0.02835 0.02843 0.02857 0.02865 0.02872 Eigenvalues --- 0.02880 0.04860 0.10363 0.10708 0.15021 Eigenvalues --- 0.15697 0.15955 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16016 0.16039 Eigenvalues --- 0.16104 0.16245 0.16858 0.20526 0.21997 Eigenvalues --- 0.21999 0.22024 0.22253 0.22782 0.23233 Eigenvalues --- 0.23963 0.24578 0.24990 0.25111 0.25657 Eigenvalues --- 0.30530 0.31919 0.32156 0.32358 0.32624 Eigenvalues --- 0.33154 0.33185 0.33215 0.33266 0.33305 Eigenvalues --- 0.33493 0.33637 0.33831 0.34625 0.35782 Eigenvalues --- 0.36304 0.41415 0.43625 0.50045 0.50171 Eigenvalues --- 0.50388 0.50853 0.52036 0.54083 0.54601 Eigenvalues --- 0.55094 0.55949 0.56037 0.56152 0.56531 Eigenvalues --- 0.56956 0.57124 0.57575 0.64936 0.93343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.62397435D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.80776 -1.80776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119123 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69948 -0.00000 0.00006 -0.00005 0.00002 2.69949 R2 2.06069 -0.00000 -0.00000 -0.00001 -0.00001 2.06068 R3 2.07114 -0.00001 -0.00002 -0.00001 -0.00002 2.07111 R4 2.07111 -0.00001 -0.00000 -0.00001 -0.00001 2.07110 R5 2.56340 0.00002 -0.00002 0.00001 -0.00001 2.56340 R6 2.64912 -0.00001 0.00007 -0.00006 0.00002 2.64914 R7 2.66285 -0.00000 -0.00001 -0.00000 -0.00002 2.66284 R8 2.63246 0.00002 -0.00007 0.00006 -0.00001 2.63246 R9 2.04742 -0.00001 -0.00001 -0.00000 -0.00001 2.04741 R10 2.65837 -0.00001 0.00003 -0.00003 -0.00000 2.65837 R11 2.05436 -0.00001 0.00000 -0.00001 -0.00001 2.05435 R12 2.67301 -0.00001 -0.00005 0.00001 -0.00004 2.67297 R13 2.74824 -0.00002 0.00004 -0.00005 -0.00000 2.74823 R14 2.61280 0.00001 -0.00000 0.00003 0.00002 2.61282 R15 2.05176 -0.00001 0.00001 -0.00001 -0.00001 2.05175 R16 2.05144 -0.00001 0.00001 -0.00002 -0.00001 2.05143 R17 2.55783 -0.00001 -0.00002 -0.00001 -0.00002 2.55781 R18 2.05865 0.00000 -0.00001 0.00001 0.00000 2.05865 R19 2.78713 0.00000 0.00002 0.00001 0.00003 2.78716 R20 2.04837 -0.00001 0.00001 -0.00003 -0.00002 2.04835 R21 2.83868 0.00001 0.00001 0.00003 0.00003 2.83871 R22 2.33735 -0.00005 0.00001 -0.00005 -0.00004 2.33731 R23 2.65610 -0.00001 -0.00001 -0.00001 -0.00002 2.65608 R24 2.65480 -0.00001 0.00002 -0.00003 -0.00001 2.65479 R25 2.63006 0.00001 -0.00001 0.00003 0.00002 2.63008 R26 2.05019 -0.00001 -0.00000 -0.00001 -0.00001 2.05017 R27 2.64355 0.00000 -0.00002 0.00001 -0.00001 2.64354 R28 2.05321 -0.00001 0.00000 -0.00002 -0.00001 2.05319 R29 2.63888 0.00000 0.00001 0.00000 0.00001 2.63889 R30 2.05328 -0.00001 0.00000 -0.00001 -0.00001 2.05327 R31 2.63725 0.00002 -0.00005 0.00005 0.00000 2.63725 R32 2.05284 -0.00001 0.00000 -0.00002 -0.00001 2.05283 R33 2.04984 -0.00001 0.00000 -0.00002 -0.00002 2.04982 A1 1.84517 0.00000 -0.00002 -0.00001 -0.00003 1.84514 A2 1.94097 0.00000 -0.00002 0.00003 0.00001 1.94098 A3 1.94079 0.00000 -0.00002 0.00003 0.00001 1.94080 A4 1.91158 -0.00000 0.00001 -0.00001 0.00000 1.91158 A5 1.91173 -0.00000 -0.00000 -0.00001 -0.00001 1.91173 A6 1.91239 -0.00000 0.00004 -0.00003 0.00001 1.91240 A7 2.06943 0.00001 0.00014 -0.00014 -0.00000 2.06943 A8 2.17798 0.00001 0.00006 -0.00005 0.00002 2.17799 A9 2.01832 -0.00001 -0.00000 -0.00000 -0.00001 2.01831 A10 2.08689 0.00000 -0.00006 0.00005 -0.00001 2.08688 A11 2.08278 -0.00000 0.00003 -0.00003 0.00000 2.08278 A12 2.11388 0.00001 -0.00006 0.00007 0.00001 2.11389 A13 2.08652 -0.00001 0.00003 -0.00004 -0.00001 2.08651 A14 2.13066 0.00000 -0.00001 0.00002 0.00000 2.13067 A15 2.07451 -0.00001 0.00005 -0.00006 -0.00001 2.07450 A16 2.07801 0.00000 -0.00004 0.00005 0.00001 2.07802 A17 2.05046 -0.00000 0.00001 -0.00001 -0.00000 2.05046 A18 2.07526 0.00001 -0.00003 0.00003 0.00000 2.07526 A19 2.15747 -0.00000 0.00002 -0.00002 0.00000 2.15747 A20 2.11453 0.00000 -0.00000 0.00001 0.00001 2.11454 A21 2.09538 0.00000 -0.00000 0.00002 0.00002 2.09540 A22 2.07327 -0.00000 0.00001 -0.00003 -0.00003 2.07325 A23 2.10104 -0.00000 0.00003 -0.00003 -0.00000 2.10104 A24 2.06856 0.00001 -0.00005 0.00007 0.00002 2.06858 A25 2.11358 -0.00001 0.00002 -0.00004 -0.00002 2.11356 A26 2.23817 -0.00000 0.00000 -0.00001 -0.00001 2.23816 A27 2.01803 -0.00000 -0.00001 -0.00001 -0.00002 2.01801 A28 2.02699 0.00000 0.00001 0.00002 0.00002 2.02701 A29 2.10231 -0.00000 -0.00002 -0.00000 -0.00002 2.10229 A30 2.11054 -0.00000 -0.00000 -0.00003 -0.00003 2.11051 A31 2.07009 0.00001 0.00002 0.00003 0.00005 2.07015 A32 2.07669 0.00001 0.00004 0.00001 0.00005 2.07674 A33 2.12138 -0.00001 -0.00003 -0.00001 -0.00003 2.12135 A34 2.08502 -0.00000 -0.00001 -0.00000 -0.00001 2.08501 A35 2.05645 -0.00002 -0.00001 -0.00007 -0.00009 2.05637 A36 2.15405 0.00002 0.00002 0.00008 0.00010 2.15415 A37 2.07252 -0.00000 -0.00000 -0.00001 -0.00001 2.07251 A38 2.10816 0.00000 0.00000 0.00002 0.00002 2.10818 A39 2.06593 0.00000 -0.00003 0.00003 -0.00001 2.06592 A40 2.10909 -0.00001 0.00003 -0.00004 -0.00001 2.10908 A41 2.09389 -0.00000 -0.00000 -0.00000 -0.00001 2.09389 A42 2.09339 -0.00000 0.00002 -0.00003 -0.00001 2.09339 A43 2.09590 0.00000 -0.00002 0.00003 0.00001 2.09591 A44 2.09147 -0.00000 0.00000 -0.00001 -0.00001 2.09146 A45 2.09627 0.00000 0.00000 0.00001 0.00001 2.09628 A46 2.09544 0.00000 -0.00001 0.00001 -0.00000 2.09544 A47 2.09748 -0.00000 0.00001 -0.00000 0.00001 2.09748 A48 2.09671 0.00000 -0.00004 0.00003 -0.00000 2.09671 A49 2.08899 -0.00000 0.00003 -0.00003 -0.00000 2.08899 A50 2.10276 0.00000 -0.00001 0.00001 0.00001 2.10276 A51 2.10639 0.00001 0.00001 0.00004 0.00005 2.10644 A52 2.07378 -0.00001 0.00000 -0.00005 -0.00005 2.07373 D1 3.13979 0.00000 0.00089 -0.00009 0.00080 3.14059 D2 -1.07005 0.00000 0.00089 -0.00010 0.00080 -1.06925 D3 1.06635 0.00000 0.00092 -0.00009 0.00082 1.06717 D4 0.00085 -0.00000 -0.00081 0.00010 -0.00071 0.00014 D5 -3.14093 -0.00000 -0.00067 0.00011 -0.00057 -3.14150 D6 3.14124 0.00000 0.00010 0.00000 0.00010 3.14135 D7 -0.00051 0.00000 0.00003 0.00001 0.00004 -0.00047 D8 -0.00016 -0.00000 -0.00003 -0.00001 -0.00004 -0.00020 D9 3.14127 -0.00000 -0.00011 -0.00000 -0.00011 3.14116 D10 -3.14135 -0.00000 -0.00006 0.00001 -0.00006 -3.14140 D11 0.00025 0.00000 -0.00003 0.00004 0.00001 0.00026 D12 0.00008 0.00000 0.00006 0.00001 0.00008 0.00015 D13 -3.14151 0.00000 0.00010 0.00004 0.00014 -3.14137 D14 -0.00008 -0.00000 -0.00007 -0.00002 -0.00009 -0.00017 D15 3.14141 -0.00000 -0.00004 -0.00001 -0.00005 3.14135 D16 -3.14151 -0.00000 0.00000 -0.00002 -0.00002 -3.14154 D17 -0.00003 -0.00000 0.00003 -0.00002 0.00001 -0.00002 D18 0.00040 0.00000 0.00014 0.00003 0.00018 0.00057 D19 3.14156 0.00000 0.00013 -0.00000 0.00013 -3.14149 D20 -3.14109 0.00000 0.00011 0.00003 0.00014 -3.14095 D21 0.00008 0.00000 0.00010 -0.00000 0.00010 0.00017 D22 -0.00048 -0.00000 -0.00011 -0.00003 -0.00014 -0.00062 D23 -3.14151 -0.00000 -0.00019 -0.00008 -0.00027 3.14141 D24 3.14156 -0.00000 -0.00010 0.00001 -0.00009 3.14147 D25 0.00053 -0.00000 -0.00018 -0.00004 -0.00022 0.00031 D26 3.13812 -0.00001 -0.00135 -0.00022 -0.00156 3.13655 D27 -0.00294 -0.00001 -0.00121 -0.00029 -0.00151 -0.00445 D28 -0.00393 -0.00001 -0.00136 -0.00025 -0.00161 -0.00554 D29 3.13820 -0.00001 -0.00122 -0.00033 -0.00155 3.13664 D30 0.00025 0.00000 0.00001 0.00000 0.00001 0.00027 D31 -3.14134 -0.00000 -0.00002 -0.00003 -0.00005 -3.14139 D32 3.14129 0.00000 0.00009 0.00006 0.00015 3.14143 D33 -0.00031 0.00000 0.00006 0.00002 0.00008 -0.00023 D34 3.12792 -0.00000 0.00003 -0.00006 -0.00003 3.12788 D35 0.01000 -0.00000 -0.00004 -0.00015 -0.00019 0.00980 D36 -0.01421 0.00000 -0.00011 0.00002 -0.00009 -0.01430 D37 -3.13213 -0.00000 -0.00018 -0.00008 -0.00025 -3.13238 D38 3.08563 -0.00000 0.00023 -0.00012 0.00011 3.08574 D39 -0.07093 0.00000 0.00021 -0.00005 0.00016 -0.07078 D40 -0.07909 0.00000 0.00030 -0.00003 0.00027 -0.07882 D41 3.04753 0.00000 0.00028 0.00004 0.00031 3.04784 D42 2.88906 0.00000 0.00104 -0.00015 0.00088 2.88994 D43 -0.27208 0.00000 0.00112 -0.00020 0.00092 -0.27116 D44 -0.23788 0.00000 0.00106 -0.00022 0.00084 -0.23704 D45 2.88416 0.00000 0.00114 -0.00026 0.00088 2.88504 D46 3.13560 0.00000 0.00002 -0.00001 0.00002 3.13561 D47 -0.00910 -0.00000 0.00006 -0.00004 0.00002 -0.00908 D48 0.01261 0.00000 -0.00006 0.00004 -0.00002 0.01259 D49 -3.13208 0.00000 -0.00002 0.00001 -0.00001 -3.13210 D50 -3.12510 0.00000 -0.00006 0.00001 -0.00005 -3.12515 D51 -0.00794 -0.00000 0.00004 -0.00005 -0.00001 -0.00795 D52 -0.00323 -0.00000 0.00003 -0.00004 -0.00001 -0.00324 D53 3.11394 -0.00000 0.00012 -0.00010 0.00003 3.11396 D54 -0.01113 -0.00000 0.00005 -0.00001 0.00003 -0.01110 D55 3.13179 -0.00000 0.00002 -0.00002 0.00000 3.13180 D56 3.13365 0.00000 0.00000 0.00002 0.00002 3.13367 D57 -0.00662 0.00000 -0.00002 0.00002 -0.00000 -0.00662 D58 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D59 -3.13892 -0.00000 0.00001 -0.00002 -0.00001 -3.13893 D60 3.14038 -0.00000 0.00003 -0.00001 0.00002 3.14040 D61 0.00135 0.00000 0.00003 -0.00001 0.00002 0.00136 D62 0.00920 0.00000 -0.00003 0.00001 -0.00002 0.00918 D63 -3.13107 0.00000 -0.00003 0.00002 -0.00001 -3.13108 D64 -3.13495 0.00000 -0.00004 0.00002 -0.00002 -3.13498 D65 0.00797 0.00000 -0.00003 0.00002 -0.00001 0.00796 D66 -0.00760 0.00000 0.00002 0.00001 0.00003 -0.00757 D67 -3.12522 0.00000 -0.00007 0.00007 -0.00001 -3.12523 D68 3.13267 0.00000 0.00001 0.00001 0.00002 3.13269 D69 0.01505 0.00000 -0.00008 0.00006 -0.00002 0.01503 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005195 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-4.312004D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076116 -0.071956 -0.148374 2 8 0 -0.074131 0.052777 1.274679 3 6 0 1.116078 0.040368 1.925306 4 6 0 2.366135 -0.086992 1.303732 5 6 0 3.519826 -0.085572 2.084466 6 6 0 3.474093 0.040290 3.484824 7 6 0 2.200753 0.166838 4.087593 8 6 0 1.046142 0.167298 3.326946 9 1 0 0.069355 0.264666 3.790492 10 1 0 2.116812 0.266357 5.165499 11 6 0 4.721575 0.033443 4.232307 12 6 0 4.897501 0.146244 5.569609 13 6 0 6.251799 0.100112 6.151923 14 6 0 6.415255 0.301121 7.631593 15 6 0 7.648256 -0.048256 8.208811 16 6 0 7.869278 0.119002 9.572710 17 6 0 6.862083 0.652827 10.383581 18 6 0 5.636843 1.016323 9.820820 19 6 0 5.411725 0.838129 8.455099 20 1 0 4.457548 1.142340 8.038428 21 1 0 4.854794 1.440402 10.444221 22 1 0 7.033110 0.786676 11.448200 23 1 0 8.824545 -0.164183 10.006024 24 1 0 8.421985 -0.454066 7.565631 25 8 0 7.249529 -0.115120 5.453347 26 1 0 4.049137 0.250236 6.236233 27 1 0 5.627105 -0.076058 3.636656 28 1 0 4.485133 -0.185032 1.594455 29 1 0 2.449036 -0.186511 0.228062 30 1 0 -1.124499 -0.037958 -0.446446 31 1 0 0.465755 0.755922 -0.619732 32 1 0 0.363669 -1.025155 -0.463282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428511 0.000000 3 C 2.394596 1.356491 0.000000 4 C 2.841378 2.444438 1.401862 0.000000 5 C 4.232796 3.686655 2.412301 1.393037 0.000000 6 C 5.081015 4.180286 2.827071 2.449680 1.406746 7 C 4.815036 3.619474 2.422395 2.800297 2.411675 8 C 3.659857 2.340924 1.409112 2.429083 2.779715 9 H 3.955900 2.528794 2.150549 3.403357 3.865092 10 H 5.758527 4.470384 3.398734 3.885906 3.403685 11 C 6.497640 5.634424 4.280410 3.760207 2.464059 12 C 7.581544 6.570563 5.252744 4.965876 3.754724 13 C 8.931173 7.987937 6.651578 6.215975 4.903301 14 C 10.139279 9.087583 7.791725 7.522489 6.269263 15 C 11.380203 10.379194 9.064195 8.693815 7.385995 16 C 12.556482 11.487361 10.202680 9.934939 8.662181 17 C 12.632735 11.464869 10.243734 10.158963 8.977261 18 C 11.541537 10.323767 9.150352 9.189974 8.096116 19 C 10.245214 9.070272 7.856666 7.827741 6.709506 20 H 9.436755 8.214108 7.053370 7.158310 6.151159 21 H 11.781518 10.502395 9.407976 9.595567 8.602107 22 H 13.629338 12.431895 11.236269 11.200633 10.039098 23 H 13.503409 12.468756 11.169615 10.837292 9.534008 24 H 11.483449 10.583806 9.243051 8.718913 7.362752 25 O 9.222051 8.433591 7.077462 6.408404 5.026024 26 H 7.608201 6.454250 5.218330 5.222622 4.198822 27 H 6.844940 6.172489 4.826141 4.009561 2.617252 28 H 4.884181 4.576647 3.392756 2.141094 1.087116 29 H 2.555625 2.742087 2.169997 1.083440 2.145465 30 H 1.090463 2.018360 3.263668 3.905132 5.289380 31 H 1.095985 2.091574 2.722527 2.832253 4.165111 32 H 1.095978 2.091439 2.721546 2.830611 4.163552 6 7 8 9 10 6 C 0.000000 7 C 1.414474 0.000000 8 C 2.436391 1.382647 0.000000 9 H 3.425787 2.154228 1.085572 0.000000 10 H 2.172093 1.085741 2.129889 2.466318 0.000000 11 C 1.454301 2.528493 3.787665 4.678869 2.776669 12 C 2.526588 3.077214 4.456787 5.146870 2.812466 13 C 3.851318 4.547184 5.923164 6.620124 4.254267 14 C 5.090596 5.508176 6.882970 7.417940 4.955749 15 C 6.304565 6.834178 8.213829 8.778337 6.321203 16 C 7.509075 7.888027 9.250248 9.710513 7.248178 17 C 7.710157 7.848799 9.157347 9.474209 7.063663 18 C 6.765720 6.737821 7.997861 8.241769 5.884307 19 C 5.393941 5.462242 6.768034 7.115359 4.690932 20 H 4.787171 4.653367 5.898005 6.170211 3.807901 21 H 7.231864 7.005185 8.172039 8.279788 6.061339 22 H 8.754373 8.826914 10.108520 10.363728 7.994563 23 H 8.437725 8.888870 10.257851 10.745701 8.283099 24 H 6.432652 7.154438 8.529689 9.194273 6.784898 25 O 4.260652 5.237836 6.563792 7.379988 5.154917 26 H 2.818688 2.835513 4.181962 4.671244 2.209210 27 H 2.161493 3.464423 4.597865 5.570308 3.844056 28 H 2.155567 3.399697 3.866823 4.952161 4.308719 29 H 3.421795 3.883617 3.419997 4.307825 4.969281 30 H 6.050459 5.626434 4.358016 4.412314 6.487884 31 H 5.139027 5.051350 4.032318 4.455170 6.036105 32 H 5.137845 5.050365 4.031569 4.454757 6.035288 11 12 13 14 15 11 C 0.000000 12 C 1.353533 0.000000 13 C 2.455800 1.474903 0.000000 14 C 3.807275 2.565023 1.502180 0.000000 15 C 4.938089 3.817050 2.490561 1.405538 0.000000 16 C 6.199617 4.985681 3.783963 2.432136 1.391778 17 C 6.542444 5.224034 4.311017 2.810123 2.416446 18 C 5.747629 4.401869 3.831242 2.431081 2.788850 19 C 4.353826 3.011509 2.560276 1.404854 2.418348 20 H 3.973150 2.698302 2.804367 2.169282 3.409863 21 H 6.370648 5.043660 4.708696 3.412313 3.875125 22 H 7.614437 6.287194 5.397440 3.896665 3.401346 23 H 7.085846 5.932943 4.641440 3.414543 2.151062 24 H 5.004172 4.094686 2.648658 2.145138 1.084905 25 O 2.811327 2.369359 1.236851 2.369393 2.784966 26 H 2.124827 1.083939 2.209381 2.747387 4.115072 27 H 1.089391 2.077991 2.597662 4.089372 4.999042 28 H 2.657424 4.010193 4.896217 6.356788 7.333060 29 H 4.609425 5.885392 7.045232 8.413142 9.525931 30 H 7.488152 8.514185 9.897844 11.055207 12.323750 31 H 6.494325 7.636755 8.931052 10.182719 11.409566 32 H 6.493115 7.636989 8.927331 10.193513 11.367706 16 17 18 19 20 16 C 0.000000 17 C 1.398901 0.000000 18 C 2.418783 1.396439 0.000000 19 C 2.793880 2.420106 1.395573 0.000000 20 H 3.878291 3.394282 2.140920 1.084718 0.000000 21 H 3.404812 2.157119 1.086312 2.151630 2.456519 22 H 2.159265 1.086545 2.156540 3.404436 4.287955 23 H 1.086503 2.159007 3.404312 3.880378 4.964786 24 H 2.159226 3.405781 3.873620 3.394493 4.299861 25 O 4.172296 5.004704 4.791215 3.646468 4.007370 26 H 5.073735 5.027449 3.994617 2.669388 2.051964 27 H 6.348395 6.897640 6.279910 4.909126 4.714653 28 H 8.671646 9.143338 8.393019 6.998134 6.579322 29 H 10.807165 11.104686 10.179879 8.804065 8.173236 30 H 13.464626 13.474129 12.338720 11.078234 10.224747 31 H 12.613631 12.727785 11.653887 10.335470 9.541879 32 H 12.584292 12.755369 11.736130 10.415961 9.681785 21 22 23 24 25 21 H 0.000000 22 H 2.486039 0.000000 23 H 4.304141 2.488623 0.000000 24 H 4.959853 4.306130 2.490302 0.000000 25 O 5.750064 6.066163 4.817671 2.439524 0.000000 26 H 4.446655 6.029632 6.098163 4.624407 3.314952 27 H 7.017054 7.983819 7.127428 4.836433 2.436012 28 H 9.005390 10.224123 9.464958 7.157243 4.747402 29 H 10.620943 12.159454 11.672881 9.465074 7.096016 30 H 12.511760 14.446772 14.430992 12.470039 10.243919 31 H 11.922383 13.739216 13.550743 11.478929 9.146616 32 H 12.050843 13.771259 13.488294 11.389734 9.124130 26 27 28 29 30 26 H 0.000000 27 H 3.058471 0.000000 28 H 4.682484 2.342341 0.000000 29 H 6.232912 4.661635 2.452085 0.000000 30 H 8.456226 7.890332 5.971171 3.639668 0.000000 31 H 7.752457 6.741555 4.684380 2.353792 1.785828 32 H 7.751954 6.738994 4.682580 2.351603 1.785914 31 32 31 H 0.000000 32 H 1.790847 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.720594 -0.147400 0.007074 2 8 0 -5.593838 -1.018529 -0.103377 3 6 0 -4.349944 -0.479722 -0.053554 4 6 0 -4.075598 0.886390 0.100364 5 6 0 -2.751162 1.316573 0.137268 6 6 0 -1.671581 0.421693 0.024883 7 6 0 -1.975091 -0.951120 -0.130045 8 6 0 -3.284200 -1.394362 -0.168527 9 1 0 -3.516099 -2.448207 -0.287279 10 1 0 -1.173971 -1.678302 -0.220867 11 6 0 -0.315969 0.946143 0.072408 12 6 0 0.849789 0.263438 -0.011094 13 6 0 2.139422 0.977272 0.040160 14 6 0 3.413342 0.181552 0.017758 15 6 0 4.611401 0.868571 -0.243384 16 6 0 5.828164 0.193491 -0.271685 17 6 0 5.869586 -1.182925 -0.025337 18 6 0 4.688284 -1.875513 0.248325 19 6 0 3.467101 -1.200209 0.265668 20 1 0 2.565038 -1.756888 0.495893 21 1 0 4.715968 -2.942585 0.449977 22 1 0 6.818575 -1.711730 -0.044426 23 1 0 6.744895 0.736664 -0.483947 24 1 0 4.563808 1.937083 -0.425142 25 8 0 2.194165 2.212091 0.085194 26 1 0 0.857042 -0.812973 -0.138405 27 1 0 -0.232419 2.025852 0.190824 28 1 0 -2.547248 2.377696 0.256678 29 1 0 -4.875596 1.611434 0.190673 30 1 0 -7.598783 -0.790438 -0.059227 31 1 0 -6.722947 0.377814 0.969014 32 1 0 -6.738580 0.582840 -0.809990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645997 0.1302561 0.1206628 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.8008673021 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19248267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2521 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 4.98D-15 for 2522 982. Error on total polarization charges = 0.01017 SCF Done: E(RB3LYP) = -768.572677741 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005413 -0.000003554 0.000015243 2 8 -0.000015481 0.000005886 -0.000017331 3 6 0.000039485 -0.000008323 0.000005154 4 6 -0.000039331 0.000001665 -0.000017512 5 6 0.000019911 0.000003521 0.000027187 6 6 0.000025113 -0.000001113 -0.000006594 7 6 -0.000000307 -0.000000872 0.000009534 8 6 -0.000018302 -0.000000970 -0.000003960 9 1 0.000004810 -0.000003559 0.000002882 10 1 -0.000001583 -0.000003190 -0.000002462 11 6 -0.000014857 0.000005120 -0.000008022 12 6 0.000002053 -0.000000406 0.000010516 13 6 0.000015381 -0.000006405 -0.000014540 14 6 -0.000015396 0.000008369 0.000005339 15 6 0.000003126 0.000002318 -0.000011710 16 6 0.000008895 -0.000001739 0.000006524 17 6 -0.000004068 0.000003620 0.000006310 18 6 0.000001366 0.000002933 0.000021032 19 6 0.000002379 -0.000009233 -0.000020672 20 1 0.000002566 0.000001661 0.000005414 21 1 -0.000000769 -0.000003312 -0.000003542 22 1 -0.000000141 -0.000001521 -0.000002291 23 1 0.000000264 0.000002308 -0.000004075 24 1 -0.000000145 0.000001656 0.000002422 25 8 -0.000013631 0.000004828 0.000006576 26 1 0.000003054 0.000000712 -0.000007154 27 1 0.000000636 -0.000001229 -0.000000957 28 1 -0.000003717 0.000001748 -0.000002762 29 1 0.000006551 0.000001433 0.000005344 30 1 -0.000000420 -0.000002888 -0.000003997 31 1 -0.000002754 -0.000001723 -0.000000527 32 1 0.000000725 0.000002261 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039485 RMS 0.000010112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025270 RMS 0.000004924 Search for a local minimum. Step number 14 out of a maximum of 164 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 8 9 10 11 12 13 14 DE= -7.19D-08 DEPred=-4.31D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.04D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.00420 0.01582 0.02088 0.02557 Eigenvalues --- 0.02631 0.02660 0.02707 0.02770 0.02779 Eigenvalues --- 0.02784 0.02789 0.02807 0.02809 0.02811 Eigenvalues --- 0.02818 0.02820 0.02823 0.02827 0.02830 Eigenvalues --- 0.02834 0.02837 0.02856 0.02865 0.02871 Eigenvalues --- 0.02880 0.04833 0.10393 0.10708 0.14829 Eigenvalues --- 0.15241 0.15963 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16019 0.16040 Eigenvalues --- 0.16110 0.16156 0.16792 0.20368 0.21997 Eigenvalues --- 0.22001 0.22024 0.22241 0.22831 0.23089 Eigenvalues --- 0.23879 0.23973 0.24977 0.25075 0.25515 Eigenvalues --- 0.30647 0.31919 0.32169 0.32424 0.32641 Eigenvalues --- 0.33152 0.33187 0.33212 0.33263 0.33305 Eigenvalues --- 0.33489 0.33622 0.33830 0.34917 0.35646 Eigenvalues --- 0.36119 0.39820 0.43488 0.49150 0.50167 Eigenvalues --- 0.50394 0.50963 0.52065 0.52664 0.54104 Eigenvalues --- 0.55070 0.55937 0.55977 0.56235 0.56359 Eigenvalues --- 0.56875 0.57164 0.57857 0.63636 0.90501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.24694509D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19180 -0.19180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026226 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69949 -0.00001 0.00000 -0.00002 -0.00002 2.69948 R2 2.06068 0.00000 -0.00000 0.00000 0.00000 2.06068 R3 2.07111 -0.00000 -0.00000 -0.00001 -0.00001 2.07110 R4 2.07110 -0.00000 -0.00000 -0.00001 -0.00001 2.07109 R5 2.56340 0.00002 -0.00000 0.00004 0.00004 2.56344 R6 2.64914 -0.00001 0.00000 -0.00003 -0.00003 2.64911 R7 2.66284 0.00000 -0.00000 0.00000 -0.00000 2.66284 R8 2.63246 0.00003 -0.00000 0.00005 0.00004 2.63250 R9 2.04741 -0.00000 -0.00000 -0.00001 -0.00001 2.04739 R10 2.65837 -0.00001 -0.00000 -0.00002 -0.00002 2.65834 R11 2.05435 -0.00000 -0.00000 -0.00001 -0.00001 2.05434 R12 2.67297 0.00001 -0.00001 0.00001 0.00001 2.67298 R13 2.74823 -0.00001 -0.00000 -0.00003 -0.00003 2.74820 R14 2.61282 0.00001 0.00000 0.00001 0.00002 2.61284 R15 2.05175 -0.00000 -0.00000 -0.00001 -0.00001 2.05174 R16 2.05143 -0.00000 -0.00000 -0.00001 -0.00001 2.05142 R17 2.55781 0.00000 -0.00000 0.00000 -0.00000 2.55780 R18 2.05865 0.00000 0.00000 0.00000 0.00000 2.05866 R19 2.78716 -0.00000 0.00001 -0.00000 0.00000 2.78716 R20 2.04835 -0.00001 -0.00000 -0.00001 -0.00002 2.04833 R21 2.83871 0.00001 0.00001 0.00002 0.00002 2.83873 R22 2.33731 -0.00002 -0.00001 -0.00002 -0.00003 2.33728 R23 2.65608 0.00000 -0.00000 0.00000 -0.00000 2.65608 R24 2.65479 -0.00001 -0.00000 -0.00002 -0.00002 2.65477 R25 2.63008 0.00001 0.00000 0.00001 0.00002 2.63010 R26 2.05017 -0.00000 -0.00000 -0.00001 -0.00001 2.05016 R27 2.64354 0.00001 -0.00000 0.00001 0.00001 2.64355 R28 2.05319 -0.00000 -0.00000 -0.00001 -0.00001 2.05318 R29 2.63889 -0.00000 0.00000 -0.00000 0.00000 2.63889 R30 2.05327 -0.00000 -0.00000 -0.00001 -0.00001 2.05326 R31 2.63725 0.00002 0.00000 0.00003 0.00003 2.63728 R32 2.05283 -0.00000 -0.00000 -0.00001 -0.00001 2.05282 R33 2.04982 -0.00000 -0.00000 -0.00001 -0.00001 2.04981 A1 1.84514 0.00001 -0.00001 0.00005 0.00004 1.84518 A2 1.94098 0.00000 0.00000 0.00000 0.00001 1.94099 A3 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A4 1.91158 -0.00000 0.00000 -0.00002 -0.00002 1.91156 A5 1.91173 -0.00000 -0.00000 -0.00001 -0.00001 1.91171 A6 1.91240 -0.00000 0.00000 -0.00002 -0.00002 1.91238 A7 2.06943 0.00001 -0.00000 0.00001 0.00001 2.06944 A8 2.17799 0.00001 0.00000 0.00001 0.00001 2.17801 A9 2.01831 -0.00001 -0.00000 -0.00002 -0.00002 2.01828 A10 2.08688 0.00000 -0.00000 0.00001 0.00001 2.08690 A11 2.08278 -0.00000 0.00000 -0.00001 -0.00001 2.08277 A12 2.11389 0.00001 0.00000 0.00005 0.00005 2.11394 A13 2.08651 -0.00001 -0.00000 -0.00004 -0.00004 2.08647 A14 2.13067 0.00000 0.00000 0.00001 0.00001 2.13068 A15 2.07450 -0.00001 -0.00000 -0.00004 -0.00004 2.07446 A16 2.07802 0.00000 0.00000 0.00002 0.00003 2.07804 A17 2.05046 -0.00000 -0.00000 -0.00001 -0.00001 2.05044 A18 2.07526 0.00001 0.00000 0.00002 0.00002 2.07528 A19 2.15747 -0.00000 0.00000 -0.00001 -0.00001 2.15746 A20 2.11454 0.00000 0.00000 0.00001 0.00001 2.11455 A21 2.09540 0.00000 0.00000 0.00001 0.00001 2.09541 A22 2.07325 -0.00000 -0.00000 -0.00002 -0.00002 2.07323 A23 2.10104 -0.00000 -0.00000 -0.00001 -0.00001 2.10103 A24 2.06858 0.00000 0.00000 0.00003 0.00004 2.06862 A25 2.11356 -0.00000 -0.00000 -0.00002 -0.00003 2.11354 A26 2.23816 -0.00000 -0.00000 -0.00000 -0.00000 2.23816 A27 2.01801 -0.00000 -0.00000 -0.00000 -0.00001 2.01800 A28 2.02701 0.00000 0.00000 0.00000 0.00001 2.02702 A29 2.10229 -0.00000 -0.00000 -0.00000 -0.00000 2.10229 A30 2.11051 -0.00000 -0.00001 -0.00001 -0.00002 2.11050 A31 2.07015 0.00000 0.00001 0.00001 0.00002 2.07017 A32 2.07674 0.00000 0.00001 -0.00002 -0.00001 2.07673 A33 2.12135 -0.00000 -0.00001 -0.00000 -0.00001 2.12134 A34 2.08501 0.00000 -0.00000 0.00002 0.00002 2.08502 A35 2.05637 -0.00001 -0.00002 -0.00002 -0.00004 2.05633 A36 2.15415 0.00001 0.00002 0.00003 0.00005 2.15420 A37 2.07251 -0.00000 -0.00000 -0.00001 -0.00001 2.07250 A38 2.10818 0.00000 0.00000 0.00001 0.00001 2.10819 A39 2.06592 0.00000 -0.00000 0.00001 0.00001 2.06593 A40 2.10908 -0.00000 -0.00000 -0.00002 -0.00002 2.10906 A41 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09388 A42 2.09339 -0.00000 -0.00000 -0.00002 -0.00002 2.09337 A43 2.09591 0.00000 0.00000 0.00002 0.00002 2.09593 A44 2.09146 -0.00000 -0.00000 -0.00001 -0.00001 2.09145 A45 2.09628 0.00000 0.00000 0.00000 0.00001 2.09628 A46 2.09544 0.00000 -0.00000 0.00000 0.00000 2.09545 A47 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09749 A48 2.09671 0.00000 -0.00000 0.00002 0.00002 2.09673 A49 2.08899 -0.00000 -0.00000 -0.00002 -0.00002 2.08897 A50 2.10276 0.00000 0.00000 0.00001 0.00001 2.10277 A51 2.10644 0.00000 0.00001 0.00002 0.00003 2.10647 A52 2.07373 -0.00001 -0.00001 -0.00003 -0.00004 2.07369 D1 3.14059 -0.00000 0.00015 -0.00015 0.00000 3.14059 D2 -1.06925 -0.00000 0.00015 -0.00014 0.00001 -1.06924 D3 1.06717 -0.00000 0.00016 -0.00017 -0.00001 1.06716 D4 0.00014 0.00000 -0.00014 0.00015 0.00002 0.00015 D5 -3.14150 0.00000 -0.00011 0.00014 0.00003 -3.14146 D6 3.14135 -0.00000 0.00002 -0.00001 0.00001 3.14135 D7 -0.00047 -0.00000 0.00001 -0.00000 0.00001 -0.00047 D8 -0.00020 -0.00000 -0.00001 -0.00000 -0.00001 -0.00021 D9 3.14116 0.00000 -0.00002 0.00001 -0.00001 3.14115 D10 -3.14140 0.00000 -0.00001 0.00001 0.00000 -3.14140 D11 0.00026 0.00000 0.00000 0.00003 0.00003 0.00029 D12 0.00015 0.00000 0.00001 0.00000 0.00002 0.00017 D13 -3.14137 0.00000 0.00003 0.00002 0.00005 -3.14133 D14 -0.00017 -0.00000 -0.00002 -0.00001 -0.00002 -0.00019 D15 3.14135 -0.00000 -0.00001 -0.00000 -0.00001 3.14134 D16 -3.14154 -0.00000 -0.00000 -0.00002 -0.00002 -3.14156 D17 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D18 0.00057 0.00000 0.00003 0.00001 0.00004 0.00062 D19 -3.14149 -0.00000 0.00003 -0.00001 0.00002 -3.14148 D20 -3.14095 0.00000 0.00003 0.00001 0.00003 -3.14091 D21 0.00017 -0.00000 0.00002 -0.00001 0.00001 0.00018 D22 -0.00062 -0.00000 -0.00003 -0.00001 -0.00003 -0.00065 D23 3.14141 -0.00000 -0.00005 -0.00003 -0.00009 3.14132 D24 3.14147 0.00000 -0.00002 0.00001 -0.00001 3.14146 D25 0.00031 -0.00000 -0.00004 -0.00001 -0.00006 0.00025 D26 3.13655 -0.00000 -0.00030 -0.00006 -0.00036 3.13620 D27 -0.00445 -0.00000 -0.00029 -0.00010 -0.00038 -0.00483 D28 -0.00554 -0.00000 -0.00031 -0.00007 -0.00038 -0.00592 D29 3.13664 -0.00000 -0.00030 -0.00011 -0.00041 3.13623 D30 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D31 -3.14139 -0.00000 -0.00001 -0.00001 -0.00002 -3.14141 D32 3.14143 0.00000 0.00003 0.00003 0.00005 3.14149 D33 -0.00023 0.00000 0.00002 0.00001 0.00003 -0.00020 D34 3.12788 -0.00000 -0.00001 -0.00001 -0.00002 3.12786 D35 0.00980 -0.00000 -0.00004 -0.00008 -0.00011 0.00969 D36 -0.01430 0.00000 -0.00002 0.00003 0.00001 -0.01429 D37 -3.13238 -0.00000 -0.00005 -0.00004 -0.00009 -3.13247 D38 3.08574 -0.00000 0.00002 -0.00005 -0.00003 3.08571 D39 -0.07078 -0.00000 0.00003 -0.00004 -0.00001 -0.07079 D40 -0.07882 -0.00000 0.00005 0.00001 0.00006 -0.07876 D41 3.04784 0.00000 0.00006 0.00002 0.00008 3.04792 D42 2.88994 0.00000 0.00017 0.00000 0.00017 2.89011 D43 -0.27116 0.00000 0.00018 -0.00000 0.00017 -0.27099 D44 -0.23704 0.00000 0.00016 -0.00001 0.00015 -0.23689 D45 2.88504 0.00000 0.00017 -0.00001 0.00016 2.88520 D46 3.13561 0.00000 0.00000 0.00000 0.00001 3.13562 D47 -0.00908 -0.00000 0.00000 -0.00002 -0.00001 -0.00909 D48 0.01259 0.00000 -0.00000 0.00000 0.00000 0.01259 D49 -3.13210 -0.00000 -0.00000 -0.00001 -0.00002 -3.13211 D50 -3.12515 -0.00000 -0.00001 -0.00001 -0.00002 -3.12517 D51 -0.00795 -0.00000 -0.00000 -0.00003 -0.00004 -0.00798 D52 -0.00324 -0.00000 -0.00000 -0.00001 -0.00001 -0.00325 D53 3.11396 -0.00000 0.00001 -0.00004 -0.00003 3.11393 D54 -0.01110 0.00000 0.00001 0.00001 0.00001 -0.01109 D55 3.13180 0.00000 0.00000 0.00001 0.00001 3.13180 D56 3.13367 0.00000 0.00000 0.00002 0.00003 3.13370 D57 -0.00662 0.00000 -0.00000 0.00002 0.00002 -0.00660 D58 0.00011 -0.00000 -0.00000 -0.00001 -0.00001 0.00010 D59 -3.13893 -0.00000 -0.00000 -0.00002 -0.00002 -3.13894 D60 3.14040 -0.00000 0.00000 -0.00001 -0.00000 3.14039 D61 0.00136 -0.00000 0.00000 -0.00002 -0.00001 0.00135 D62 0.00918 -0.00000 -0.00000 0.00000 -0.00000 0.00917 D63 -3.13108 -0.00000 -0.00000 -0.00000 -0.00000 -3.13108 D64 -3.13498 0.00000 -0.00000 0.00001 0.00000 -3.13497 D65 0.00796 0.00000 -0.00000 0.00001 0.00000 0.00796 D66 -0.00757 0.00000 0.00001 0.00001 0.00002 -0.00755 D67 -3.12523 0.00000 -0.00000 0.00003 0.00003 -3.12519 D68 3.13269 0.00000 0.00000 0.00001 0.00001 3.13270 D69 0.01503 0.00000 -0.00000 0.00004 0.00003 0.01506 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-7.519383D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4285 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,31) 1.096 -DE/DX = 0.0 ! ! R4 R(1,32) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3565 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4091 -DE/DX = 0.0 ! ! R8 R(4,5) 1.393 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4067 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4145 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4543 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3826 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0857 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3535 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0894 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4749 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0839 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5022 -DE/DX = 0.0 ! ! R22 R(13,25) 1.2369 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4055 -DE/DX = 0.0 ! ! R24 R(14,19) 1.4049 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3918 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0849 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3989 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0865 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3964 -DE/DX = 0.0 ! ! R30 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3956 -DE/DX = 0.0 ! ! R32 R(18,21) 1.0863 -DE/DX = 0.0 ! ! R33 R(19,20) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7186 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.2102 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1995 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5254 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5338 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.5724 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5697 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7898 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.6406 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5697 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.3345 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.117 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.5485 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.0782 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.8601 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.0617 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.4826 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.9037 -DE/DX = 0.0 ! ! A19 A(7,6,11) 123.6137 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.1542 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0574 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7884 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.3808 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5209 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.0983 -DE/DX = 0.0 ! ! A26 A(6,11,12) 128.2371 -DE/DX = 0.0 ! ! A27 A(6,11,27) 115.6236 -DE/DX = 0.0 ! ! A28 A(12,11,27) 116.1393 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.4523 -DE/DX = 0.0 ! ! A30 A(11,12,26) 120.9236 -DE/DX = 0.0 ! ! A31 A(13,12,26) 118.6108 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.9882 -DE/DX = 0.0 ! ! A33 A(12,13,25) 121.5443 -DE/DX = 0.0 ! ! A34 A(14,13,25) 119.4621 -DE/DX = 0.0 ! ! A35 A(13,14,15) 117.8212 -DE/DX = 0.0 ! ! A36 A(13,14,19) 123.4235 -DE/DX = 0.0 ! ! A37 A(15,14,19) 118.746 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.7896 -DE/DX = 0.0 ! ! A39 A(14,15,24) 118.3686 -DE/DX = 0.0 ! ! A40 A(16,15,24) 120.8415 -DE/DX = 0.0 ! ! A41 A(15,16,17) 119.9708 -DE/DX = 0.0 ! ! A42 A(15,16,23) 119.9423 -DE/DX = 0.0 ! ! A43 A(17,16,23) 120.0869 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.8319 -DE/DX = 0.0 ! ! A45 A(16,17,22) 120.1079 -DE/DX = 0.0 ! ! A46 A(18,17,22) 120.06 -DE/DX = 0.0 ! ! A47 A(17,18,19) 120.177 -DE/DX = 0.0 ! ! A48 A(17,18,21) 120.1326 -DE/DX = 0.0 ! ! A49 A(19,18,21) 119.6904 -DE/DX = 0.0 ! ! A50 A(14,19,18) 120.4794 -DE/DX = 0.0 ! ! A51 A(14,19,20) 120.6902 -DE/DX = 0.0 ! ! A52 A(18,19,20) 118.816 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.9424 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2638 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.1443 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0078 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.9945 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9859 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.0271 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0117 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 179.9752 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.989 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0147 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0088 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9875 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0096 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 179.9862 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.9967 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.0009 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0327 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.9943 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -179.9631 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) 0.0099 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0355 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9894 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9929 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0177 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 179.7113 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) -0.2548 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -0.3175 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 179.7165 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0154 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.9884 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 179.9909 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -0.0129 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 179.2146 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) 0.5617 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) -0.8195 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) -179.4724 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 176.8001 -DE/DX = 0.0 ! ! D39 D(11,12,13,25) -4.0552 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) -4.5163 -DE/DX = 0.0 ! ! D41 D(26,12,13,25) 174.6284 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 165.5815 -DE/DX = 0.0 ! ! D43 D(12,13,14,19) -15.5364 -DE/DX = 0.0 ! ! D44 D(25,13,14,15) -13.5814 -DE/DX = 0.0 ! ! D45 D(25,13,14,19) 165.3007 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 179.6573 -DE/DX = 0.0 ! ! D47 D(13,14,15,24) -0.5202 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 0.7215 -DE/DX = 0.0 ! ! D49 D(19,14,15,24) -179.456 -DE/DX = 0.0 ! ! D50 D(13,14,19,18) -179.058 -DE/DX = 0.0 ! ! D51 D(13,14,19,20) -0.4553 -DE/DX = 0.0 ! ! D52 D(15,14,19,18) -0.1857 -DE/DX = 0.0 ! ! D53 D(15,14,19,20) 178.417 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.6358 -DE/DX = 0.0 ! ! D55 D(14,15,16,23) 179.4387 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 179.5461 -DE/DX = 0.0 ! ! D57 D(24,15,16,23) -0.3794 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.0061 -DE/DX = 0.0 ! ! D59 D(15,16,17,22) -179.8473 -DE/DX = 0.0 ! ! D60 D(23,16,17,18) 179.9314 -DE/DX = 0.0 ! ! D61 D(23,16,17,22) 0.0781 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.5257 -DE/DX = 0.0 ! ! D63 D(16,17,18,21) -179.3975 -DE/DX = 0.0 ! ! D64 D(22,17,18,19) -179.6209 -DE/DX = 0.0 ! ! D65 D(22,17,18,21) 0.4559 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) -0.4337 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -179.0623 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) 179.4898 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) 0.8612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076116 -0.071956 -0.148374 2 8 0 -0.074131 0.052777 1.274679 3 6 0 1.116078 0.040368 1.925306 4 6 0 2.366135 -0.086992 1.303732 5 6 0 3.519826 -0.085572 2.084466 6 6 0 3.474093 0.040290 3.484824 7 6 0 2.200753 0.166838 4.087593 8 6 0 1.046142 0.167298 3.326946 9 1 0 0.069355 0.264666 3.790492 10 1 0 2.116812 0.266357 5.165499 11 6 0 4.721575 0.033443 4.232307 12 6 0 4.897501 0.146244 5.569609 13 6 0 6.251799 0.100112 6.151923 14 6 0 6.415255 0.301121 7.631593 15 6 0 7.648256 -0.048256 8.208811 16 6 0 7.869278 0.119002 9.572710 17 6 0 6.862083 0.652827 10.383581 18 6 0 5.636843 1.016323 9.820820 19 6 0 5.411725 0.838129 8.455099 20 1 0 4.457548 1.142340 8.038428 21 1 0 4.854794 1.440402 10.444221 22 1 0 7.033110 0.786676 11.448200 23 1 0 8.824545 -0.164183 10.006024 24 1 0 8.421985 -0.454066 7.565631 25 8 0 7.249529 -0.115120 5.453347 26 1 0 4.049137 0.250236 6.236233 27 1 0 5.627105 -0.076058 3.636656 28 1 0 4.485133 -0.185032 1.594455 29 1 0 2.449036 -0.186511 0.228062 30 1 0 -1.124499 -0.037958 -0.446446 31 1 0 0.465755 0.755922 -0.619732 32 1 0 0.363669 -1.025155 -0.463282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428511 0.000000 3 C 2.394596 1.356491 0.000000 4 C 2.841378 2.444438 1.401862 0.000000 5 C 4.232796 3.686655 2.412301 1.393037 0.000000 6 C 5.081015 4.180286 2.827071 2.449680 1.406746 7 C 4.815036 3.619474 2.422395 2.800297 2.411675 8 C 3.659857 2.340924 1.409112 2.429083 2.779715 9 H 3.955900 2.528794 2.150549 3.403357 3.865092 10 H 5.758527 4.470384 3.398734 3.885906 3.403685 11 C 6.497640 5.634424 4.280410 3.760207 2.464059 12 C 7.581544 6.570563 5.252744 4.965876 3.754724 13 C 8.931173 7.987937 6.651578 6.215975 4.903301 14 C 10.139279 9.087583 7.791725 7.522489 6.269263 15 C 11.380203 10.379194 9.064195 8.693815 7.385995 16 C 12.556482 11.487361 10.202680 9.934939 8.662181 17 C 12.632735 11.464869 10.243734 10.158963 8.977261 18 C 11.541537 10.323767 9.150352 9.189974 8.096116 19 C 10.245214 9.070272 7.856666 7.827741 6.709506 20 H 9.436755 8.214108 7.053370 7.158310 6.151159 21 H 11.781518 10.502395 9.407976 9.595567 8.602107 22 H 13.629338 12.431895 11.236269 11.200633 10.039098 23 H 13.503409 12.468756 11.169615 10.837292 9.534008 24 H 11.483449 10.583806 9.243051 8.718913 7.362752 25 O 9.222051 8.433591 7.077462 6.408404 5.026024 26 H 7.608201 6.454250 5.218330 5.222622 4.198822 27 H 6.844940 6.172489 4.826141 4.009561 2.617252 28 H 4.884181 4.576647 3.392756 2.141094 1.087116 29 H 2.555625 2.742087 2.169997 1.083440 2.145465 30 H 1.090463 2.018360 3.263668 3.905132 5.289380 31 H 1.095985 2.091574 2.722527 2.832253 4.165111 32 H 1.095978 2.091439 2.721546 2.830611 4.163552 6 7 8 9 10 6 C 0.000000 7 C 1.414474 0.000000 8 C 2.436391 1.382647 0.000000 9 H 3.425787 2.154228 1.085572 0.000000 10 H 2.172093 1.085741 2.129889 2.466318 0.000000 11 C 1.454301 2.528493 3.787665 4.678869 2.776669 12 C 2.526588 3.077214 4.456787 5.146870 2.812466 13 C 3.851318 4.547184 5.923164 6.620124 4.254267 14 C 5.090596 5.508176 6.882970 7.417940 4.955749 15 C 6.304565 6.834178 8.213829 8.778337 6.321203 16 C 7.509075 7.888027 9.250248 9.710513 7.248178 17 C 7.710157 7.848799 9.157347 9.474209 7.063663 18 C 6.765720 6.737821 7.997861 8.241769 5.884307 19 C 5.393941 5.462242 6.768034 7.115359 4.690932 20 H 4.787171 4.653367 5.898005 6.170211 3.807901 21 H 7.231864 7.005185 8.172039 8.279788 6.061339 22 H 8.754373 8.826914 10.108520 10.363728 7.994563 23 H 8.437725 8.888870 10.257851 10.745701 8.283099 24 H 6.432652 7.154438 8.529689 9.194273 6.784898 25 O 4.260652 5.237836 6.563792 7.379988 5.154917 26 H 2.818688 2.835513 4.181962 4.671244 2.209210 27 H 2.161493 3.464423 4.597865 5.570308 3.844056 28 H 2.155567 3.399697 3.866823 4.952161 4.308719 29 H 3.421795 3.883617 3.419997 4.307825 4.969281 30 H 6.050459 5.626434 4.358016 4.412314 6.487884 31 H 5.139027 5.051350 4.032318 4.455170 6.036105 32 H 5.137845 5.050365 4.031569 4.454757 6.035288 11 12 13 14 15 11 C 0.000000 12 C 1.353533 0.000000 13 C 2.455800 1.474903 0.000000 14 C 3.807275 2.565023 1.502180 0.000000 15 C 4.938089 3.817050 2.490561 1.405538 0.000000 16 C 6.199617 4.985681 3.783963 2.432136 1.391778 17 C 6.542444 5.224034 4.311017 2.810123 2.416446 18 C 5.747629 4.401869 3.831242 2.431081 2.788850 19 C 4.353826 3.011509 2.560276 1.404854 2.418348 20 H 3.973150 2.698302 2.804367 2.169282 3.409863 21 H 6.370648 5.043660 4.708696 3.412313 3.875125 22 H 7.614437 6.287194 5.397440 3.896665 3.401346 23 H 7.085846 5.932943 4.641440 3.414543 2.151062 24 H 5.004172 4.094686 2.648658 2.145138 1.084905 25 O 2.811327 2.369359 1.236851 2.369393 2.784966 26 H 2.124827 1.083939 2.209381 2.747387 4.115072 27 H 1.089391 2.077991 2.597662 4.089372 4.999042 28 H 2.657424 4.010193 4.896217 6.356788 7.333060 29 H 4.609425 5.885392 7.045232 8.413142 9.525931 30 H 7.488152 8.514185 9.897844 11.055207 12.323750 31 H 6.494325 7.636755 8.931052 10.182719 11.409566 32 H 6.493115 7.636989 8.927331 10.193513 11.367706 16 17 18 19 20 16 C 0.000000 17 C 1.398901 0.000000 18 C 2.418783 1.396439 0.000000 19 C 2.793880 2.420106 1.395573 0.000000 20 H 3.878291 3.394282 2.140920 1.084718 0.000000 21 H 3.404812 2.157119 1.086312 2.151630 2.456519 22 H 2.159265 1.086545 2.156540 3.404436 4.287955 23 H 1.086503 2.159007 3.404312 3.880378 4.964786 24 H 2.159226 3.405781 3.873620 3.394493 4.299861 25 O 4.172296 5.004704 4.791215 3.646468 4.007370 26 H 5.073735 5.027449 3.994617 2.669388 2.051964 27 H 6.348395 6.897640 6.279910 4.909126 4.714653 28 H 8.671646 9.143338 8.393019 6.998134 6.579322 29 H 10.807165 11.104686 10.179879 8.804065 8.173236 30 H 13.464626 13.474129 12.338720 11.078234 10.224747 31 H 12.613631 12.727785 11.653887 10.335470 9.541879 32 H 12.584292 12.755369 11.736130 10.415961 9.681785 21 22 23 24 25 21 H 0.000000 22 H 2.486039 0.000000 23 H 4.304141 2.488623 0.000000 24 H 4.959853 4.306130 2.490302 0.000000 25 O 5.750064 6.066163 4.817671 2.439524 0.000000 26 H 4.446655 6.029632 6.098163 4.624407 3.314952 27 H 7.017054 7.983819 7.127428 4.836433 2.436012 28 H 9.005390 10.224123 9.464958 7.157243 4.747402 29 H 10.620943 12.159454 11.672881 9.465074 7.096016 30 H 12.511760 14.446772 14.430992 12.470039 10.243919 31 H 11.922383 13.739216 13.550743 11.478929 9.146616 32 H 12.050843 13.771259 13.488294 11.389734 9.124130 26 27 28 29 30 26 H 0.000000 27 H 3.058471 0.000000 28 H 4.682484 2.342341 0.000000 29 H 6.232912 4.661635 2.452085 0.000000 30 H 8.456226 7.890332 5.971171 3.639668 0.000000 31 H 7.752457 6.741555 4.684380 2.353792 1.785828 32 H 7.751954 6.738994 4.682580 2.351603 1.785914 31 32 31 H 0.000000 32 H 1.790847 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.720594 -0.147400 0.007074 2 8 0 -5.593838 -1.018529 -0.103377 3 6 0 -4.349944 -0.479722 -0.053554 4 6 0 -4.075598 0.886390 0.100364 5 6 0 -2.751162 1.316573 0.137268 6 6 0 -1.671581 0.421693 0.024883 7 6 0 -1.975091 -0.951120 -0.130045 8 6 0 -3.284200 -1.394362 -0.168527 9 1 0 -3.516099 -2.448207 -0.287279 10 1 0 -1.173971 -1.678302 -0.220867 11 6 0 -0.315969 0.946143 0.072408 12 6 0 0.849789 0.263438 -0.011094 13 6 0 2.139422 0.977272 0.040160 14 6 0 3.413342 0.181552 0.017758 15 6 0 4.611401 0.868571 -0.243384 16 6 0 5.828164 0.193491 -0.271685 17 6 0 5.869586 -1.182925 -0.025337 18 6 0 4.688284 -1.875513 0.248325 19 6 0 3.467101 -1.200209 0.265668 20 1 0 2.565038 -1.756888 0.495893 21 1 0 4.715968 -2.942585 0.449977 22 1 0 6.818575 -1.711730 -0.044426 23 1 0 6.744895 0.736664 -0.483947 24 1 0 4.563808 1.937083 -0.425142 25 8 0 2.194165 2.212091 0.085194 26 1 0 0.857042 -0.812973 -0.138405 27 1 0 -0.232419 2.025852 0.190824 28 1 0 -2.547248 2.377696 0.256678 29 1 0 -4.875596 1.611434 0.190673 30 1 0 -7.598783 -0.790438 -0.059227 31 1 0 -6.722947 0.377814 0.969014 32 1 0 -6.738580 0.582840 -0.809990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645997 0.1302561 0.1206628 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18980 -19.12857 -10.27292 -10.26214 -10.24006 Alpha occ. eigenvalues -- -10.21021 -10.20363 -10.20314 -10.20249 -10.20163 Alpha occ. eigenvalues -- -10.20100 -10.19964 -10.19653 -10.19649 -10.19605 Alpha occ. eigenvalues -- -10.19574 -10.19547 -10.18991 -1.07433 -1.02575 Alpha occ. eigenvalues -- -0.86592 -0.86000 -0.80334 -0.76798 -0.75968 Alpha occ. eigenvalues -- -0.75124 -0.74419 -0.70570 -0.65279 -0.62185 Alpha occ. eigenvalues -- -0.61635 -0.60499 -0.57678 -0.54355 -0.53536 Alpha occ. eigenvalues -- -0.52128 -0.49210 -0.48632 -0.47207 -0.46536 Alpha occ. eigenvalues -- -0.45688 -0.45222 -0.43349 -0.43108 -0.42840 Alpha occ. eigenvalues -- -0.42566 -0.41332 -0.40491 -0.39167 -0.38918 Alpha occ. eigenvalues -- -0.37242 -0.36171 -0.35942 -0.35722 -0.34425 Alpha occ. eigenvalues -- -0.34189 -0.33240 -0.28305 -0.26309 -0.25958 Alpha occ. eigenvalues -- -0.25801 -0.25037 -0.21633 Alpha virt. eigenvalues -- -0.07888 -0.02172 -0.01010 -0.00663 0.03675 Alpha virt. eigenvalues -- 0.08835 0.09136 0.09696 0.10729 0.11335 Alpha virt. eigenvalues -- 0.13277 0.14098 0.15166 0.15915 0.16560 Alpha virt. eigenvalues -- 0.16877 0.17034 0.17220 0.17676 0.18843 Alpha virt. eigenvalues -- 0.19676 0.20313 0.22386 0.23633 0.26186 Alpha virt. eigenvalues -- 0.27079 0.27261 0.29842 0.30357 0.31032 Alpha virt. eigenvalues -- 0.33102 0.33633 0.34707 0.35598 0.38171 Alpha virt. eigenvalues -- 0.42315 0.44060 0.46982 0.48832 0.49988 Alpha virt. eigenvalues -- 0.50762 0.51726 0.52407 0.52980 0.53242 Alpha virt. eigenvalues -- 0.53973 0.55172 0.55347 0.55420 0.56414 Alpha virt. eigenvalues -- 0.57419 0.57631 0.57989 0.58306 0.58921 Alpha virt. eigenvalues -- 0.59419 0.59615 0.60055 0.60686 0.61132 Alpha virt. eigenvalues -- 0.61739 0.62674 0.63166 0.63560 0.65304 Alpha virt. eigenvalues -- 0.65898 0.66477 0.68951 0.69390 0.72090 Alpha virt. eigenvalues -- 0.73246 0.73825 0.76595 0.77069 0.79077 Alpha virt. eigenvalues -- 0.80195 0.81809 0.83243 0.83622 0.84088 Alpha virt. eigenvalues -- 0.84443 0.85191 0.85787 0.86307 0.86631 Alpha virt. eigenvalues -- 0.88134 0.89273 0.90384 0.91179 0.92619 Alpha virt. eigenvalues -- 0.93329 0.94065 0.94677 0.95647 0.98053 Alpha virt. eigenvalues -- 0.98638 0.99099 1.00439 1.02379 1.02942 Alpha virt. eigenvalues -- 1.03654 1.04956 1.06462 1.08127 1.10192 Alpha virt. eigenvalues -- 1.13140 1.14898 1.15814 1.17548 1.18011 Alpha virt. eigenvalues -- 1.20280 1.21657 1.23325 1.23908 1.24910 Alpha virt. eigenvalues -- 1.26126 1.29762 1.30700 1.32627 1.33787 Alpha virt. eigenvalues -- 1.36621 1.40224 1.40702 1.41385 1.42818 Alpha virt. eigenvalues -- 1.42984 1.43699 1.44555 1.44910 1.47772 Alpha virt. eigenvalues -- 1.48402 1.49456 1.50021 1.50632 1.51532 Alpha virt. eigenvalues -- 1.51770 1.57515 1.59225 1.67061 1.69170 Alpha virt. eigenvalues -- 1.72855 1.76247 1.78012 1.78776 1.80550 Alpha virt. eigenvalues -- 1.81402 1.82006 1.82647 1.84033 1.85500 Alpha virt. eigenvalues -- 1.88519 1.89019 1.90218 1.91555 1.92804 Alpha virt. eigenvalues -- 1.94897 1.96779 1.97768 1.98357 1.99812 Alpha virt. eigenvalues -- 2.02225 2.04594 2.05324 2.06281 2.08382 Alpha virt. eigenvalues -- 2.08864 2.10260 2.10924 2.13282 2.13393 Alpha virt. eigenvalues -- 2.13678 2.13929 2.16530 2.20344 2.21270 Alpha virt. eigenvalues -- 2.23427 2.24589 2.26343 2.27459 2.28796 Alpha virt. eigenvalues -- 2.30262 2.30515 2.33807 2.35405 2.37405 Alpha virt. eigenvalues -- 2.37864 2.43722 2.46169 2.49556 2.52200 Alpha virt. eigenvalues -- 2.54289 2.56161 2.58924 2.59865 2.61718 Alpha virt. eigenvalues -- 2.64075 2.64882 2.65613 2.66262 2.68089 Alpha virt. eigenvalues -- 2.71466 2.74588 2.74677 2.75599 2.77503 Alpha virt. eigenvalues -- 2.83712 2.87973 2.90570 2.93030 2.96318 Alpha virt. eigenvalues -- 2.97996 3.05980 3.13050 3.15595 3.23885 Alpha virt. eigenvalues -- 3.41330 3.43399 3.95633 4.03668 4.07521 Alpha virt. eigenvalues -- 4.08143 4.10864 4.11077 4.13134 4.15247 Alpha virt. eigenvalues -- 4.22382 4.29026 4.31681 4.32253 4.35219 Alpha virt. eigenvalues -- 4.36411 4.50149 4.55764 4.71434 4.76780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914306 0.234453 -0.042385 -0.005166 0.000336 -0.000004 2 O 0.234453 8.205597 0.286379 -0.060913 0.004089 0.000124 3 C -0.042385 0.286379 4.513128 0.465911 -0.001949 -0.030693 4 C -0.005166 -0.060913 0.465911 5.132244 0.455800 -0.019894 5 C 0.000336 0.004089 -0.001949 0.455800 5.053784 0.504507 6 C -0.000004 0.000124 -0.030693 -0.019894 0.504507 4.676340 7 C -0.000129 0.003248 -0.018909 -0.041496 -0.056836 0.509693 8 C 0.004105 -0.054889 0.523395 -0.061047 -0.042649 -0.021087 9 H -0.000210 0.000410 -0.038177 0.007146 0.000087 0.003475 10 H 0.000003 -0.000057 0.004187 0.000002 0.006318 -0.036525 11 C -0.000000 -0.000000 0.000206 0.007686 -0.037177 0.362079 12 C 0.000000 -0.000000 0.000025 -0.000289 0.007336 -0.025232 13 C -0.000000 -0.000000 0.000000 0.000001 -0.000243 0.004418 14 C 0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000067 15 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000014 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 O 0.000000 0.000000 0.000000 -0.000000 -0.000036 0.001349 26 H 0.000000 -0.000000 -0.000006 0.000010 0.000066 -0.009009 27 H 0.000000 -0.000000 -0.000013 0.000302 -0.009220 -0.037855 28 H -0.000006 -0.000048 0.002973 -0.038642 0.356749 -0.041001 29 H 0.006172 -0.007420 -0.042398 0.357451 -0.032847 0.002874 30 H 0.385829 -0.031632 0.002987 0.000223 0.000002 -0.000000 31 H 0.367294 -0.033499 -0.004222 0.004152 -0.000134 -0.000003 32 H 0.367306 -0.033509 -0.004227 0.004155 -0.000148 -0.000001 7 8 9 10 11 12 1 C -0.000129 0.004105 -0.000210 0.000003 -0.000000 0.000000 2 O 0.003248 -0.054889 0.000410 -0.000057 -0.000000 -0.000000 3 C -0.018909 0.523395 -0.038177 0.004187 0.000206 0.000025 4 C -0.041496 -0.061047 0.007146 0.000002 0.007686 -0.000289 5 C -0.056836 -0.042649 0.000087 0.006318 -0.037177 0.007336 6 C 0.509693 -0.021087 0.003475 -0.036525 0.362079 -0.025232 7 C 5.012529 0.519210 -0.036215 0.355269 -0.061419 -0.014023 8 C 0.519210 5.003278 0.348663 -0.042493 0.006888 0.000080 9 H -0.036215 0.348663 0.565239 -0.005779 -0.000145 0.000001 10 H 0.355269 -0.042493 -0.005779 0.565751 -0.013125 0.005544 11 C -0.061419 0.006888 -0.000145 -0.013125 5.097987 0.478178 12 C -0.014023 0.000080 0.000001 0.005544 0.478178 5.396122 13 C 0.000345 -0.000003 -0.000000 0.000109 0.003247 0.306163 14 C 0.000005 0.000000 -0.000000 0.000010 0.010192 -0.096202 15 C 0.000000 0.000000 -0.000000 -0.000000 -0.000394 0.011965 16 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000150 17 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000014 18 C -0.000000 0.000000 0.000000 0.000000 -0.000003 0.000002 19 C 0.000002 0.000000 0.000000 -0.000022 0.000381 -0.009364 20 H -0.000004 -0.000000 -0.000000 0.000020 0.000105 0.005797 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000013 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000002 24 H 0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000968 25 O 0.000006 -0.000000 -0.000000 0.000002 0.002966 -0.118345 26 H 0.003571 0.000103 0.000004 0.003759 -0.043618 0.343586 27 H 0.006047 -0.000122 0.000002 -0.000018 0.354527 -0.073359 28 H 0.005668 0.000424 0.000015 -0.000163 -0.008449 0.000233 29 H 0.000611 0.004175 -0.000141 0.000014 -0.000165 0.000002 30 H 0.000004 -0.000123 -0.000028 -0.000000 -0.000000 0.000000 31 H 0.000002 0.000041 0.000027 -0.000000 0.000000 0.000000 32 H 0.000000 0.000043 0.000027 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 2 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000243 -0.000001 0.000000 0.000000 -0.000000 -0.000000 6 C 0.004418 -0.000067 -0.000001 -0.000000 0.000000 0.000000 7 C 0.000345 0.000005 0.000000 0.000000 -0.000000 -0.000000 8 C -0.000003 0.000000 0.000000 -0.000000 -0.000000 0.000000 9 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H 0.000109 0.000010 -0.000000 0.000000 0.000000 0.000000 11 C 0.003247 0.010192 -0.000394 0.000000 0.000001 -0.000003 12 C 0.306163 -0.096202 0.011965 -0.000150 -0.000014 0.000002 13 C 4.564971 0.300448 -0.029926 0.005627 0.000304 0.004898 14 C 0.300448 4.995404 0.473094 -0.021109 -0.034748 -0.015675 15 C -0.029926 0.473094 5.037364 0.497746 -0.033610 -0.041378 16 C 0.005627 -0.021109 0.497746 4.915951 0.532546 -0.028665 17 C 0.000304 -0.034748 -0.033610 0.532546 4.870057 0.544763 18 C 0.004898 -0.015675 -0.041378 -0.028665 0.544763 4.887578 19 C -0.040342 0.506381 -0.075877 -0.040160 -0.037650 0.515259 20 H -0.010648 -0.038935 0.005811 0.000283 0.004514 -0.042050 21 H -0.000134 0.003230 0.000783 0.004378 -0.041361 0.361854 22 H 0.000007 0.000573 0.004317 -0.041511 0.362973 -0.041220 23 H -0.000133 0.003446 -0.038924 0.363282 -0.042117 0.004465 24 H -0.010451 -0.050381 0.356092 -0.043063 0.004658 0.000151 25 O 0.563543 -0.096029 0.000290 0.000959 -0.000011 -0.000056 26 H -0.028114 -0.006821 -0.000334 -0.000003 -0.000006 0.000433 27 H -0.007115 0.001164 -0.000033 -0.000000 0.000000 0.000001 28 H -0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 O 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 6 C -0.000010 -0.000014 -0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000002 -0.000004 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000022 0.000020 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000381 0.000105 -0.000000 -0.000000 -0.000000 -0.000027 12 C -0.009364 0.005797 0.000013 -0.000000 0.000002 0.000968 13 C -0.040342 -0.010648 -0.000134 0.000007 -0.000133 -0.010451 14 C 0.506381 -0.038935 0.003230 0.000573 0.003446 -0.050381 15 C -0.075877 0.005811 0.000783 0.004317 -0.038924 0.356092 16 C -0.040160 0.000283 0.004378 -0.041511 0.363282 -0.043063 17 C -0.037650 0.004514 -0.041361 0.362973 -0.042117 0.004658 18 C 0.515259 -0.042050 0.361854 -0.041220 0.004465 0.000151 19 C 5.029992 0.352779 -0.037630 0.004720 0.000693 0.006242 20 H 0.352779 0.565990 -0.005030 -0.000164 0.000015 -0.000138 21 H -0.037630 -0.005030 0.565438 -0.005080 -0.000165 0.000017 22 H 0.004720 -0.000164 -0.005080 0.565890 -0.005057 -0.000151 23 H 0.000693 0.000015 -0.000165 -0.005057 0.566485 -0.004884 24 H 0.006242 -0.000138 0.000017 -0.000151 -0.004884 0.568871 25 O 0.003854 -0.000020 0.000000 0.000000 0.000001 0.018771 26 H 0.004134 0.003342 -0.000002 -0.000000 0.000000 -0.000029 27 H -0.000021 -0.000006 -0.000000 0.000000 -0.000000 -0.000013 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000006 0.006172 0.385829 2 O 0.000000 -0.000000 -0.000000 -0.000048 -0.007420 -0.031632 3 C 0.000000 -0.000006 -0.000013 0.002973 -0.042398 0.002987 4 C -0.000000 0.000010 0.000302 -0.038642 0.357451 0.000223 5 C -0.000036 0.000066 -0.009220 0.356749 -0.032847 0.000002 6 C 0.001349 -0.009009 -0.037855 -0.041001 0.002874 -0.000000 7 C 0.000006 0.003571 0.006047 0.005668 0.000611 0.000004 8 C -0.000000 0.000103 -0.000122 0.000424 0.004175 -0.000123 9 H -0.000000 0.000004 0.000002 0.000015 -0.000141 -0.000028 10 H 0.000002 0.003759 -0.000018 -0.000163 0.000014 -0.000000 11 C 0.002966 -0.043618 0.354527 -0.008449 -0.000165 -0.000000 12 C -0.118345 0.343586 -0.073359 0.000233 0.000002 0.000000 13 C 0.563543 -0.028114 -0.007115 -0.000002 -0.000000 -0.000000 14 C -0.096029 -0.006821 0.001164 -0.000000 0.000000 0.000000 15 C 0.000290 -0.000334 -0.000033 -0.000000 -0.000000 -0.000000 16 C 0.000959 -0.000003 -0.000000 0.000000 0.000000 0.000000 17 C -0.000011 -0.000006 0.000000 -0.000000 0.000000 0.000000 18 C -0.000056 0.000433 0.000001 0.000000 0.000000 0.000000 19 C 0.003854 0.004134 -0.000021 0.000000 0.000000 0.000000 20 H -0.000020 0.003342 -0.000006 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.018771 -0.000029 -0.000013 -0.000000 -0.000000 -0.000000 25 O 8.140772 0.002886 0.021261 -0.000003 0.000000 0.000000 26 H 0.002886 0.564033 0.005623 0.000006 0.000000 0.000000 27 H 0.021261 0.005623 0.572884 0.006492 -0.000008 -0.000000 28 H -0.000003 0.000006 0.006492 0.560918 -0.004929 -0.000000 29 H 0.000000 0.000000 -0.000008 -0.004929 0.549415 -0.000094 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000094 0.516975 31 H -0.000000 -0.000000 0.000000 0.000002 0.001551 -0.029380 32 H -0.000000 0.000000 0.000000 0.000002 0.001567 -0.029336 31 32 1 C 0.367294 0.367306 2 O -0.033499 -0.033509 3 C -0.004222 -0.004227 4 C 0.004152 0.004155 5 C -0.000134 -0.000148 6 C -0.000003 -0.000001 7 C 0.000002 0.000000 8 C 0.000041 0.000043 9 H 0.000027 0.000027 10 H -0.000000 -0.000000 11 C 0.000000 0.000000 12 C 0.000000 -0.000000 13 C 0.000000 0.000000 14 C -0.000000 0.000000 15 C 0.000000 -0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 C 0.000000 -0.000000 19 C 0.000000 -0.000000 20 H 0.000000 -0.000000 21 H -0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 -0.000000 25 O -0.000000 -0.000000 26 H -0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000002 0.000002 29 H 0.001551 0.001567 30 H -0.029380 -0.029336 31 H 0.566177 -0.043731 32 H -0.043731 0.566016 Mulliken charges: 1 1 C -0.231903 2 O -0.512333 3 C 0.383790 4 C -0.207634 5 C -0.207835 6 C 0.156538 7 C -0.187181 8 C -0.187993 9 H 0.155599 10 H 0.157194 11 C -0.159920 12 C -0.219036 13 C 0.373028 14 C 0.066021 15 C -0.166982 16 C -0.146111 17 C -0.130296 18 C -0.150358 19 C -0.183362 20 H 0.158352 21 H 0.153691 22 H 0.154702 23 H 0.152891 24 H 0.153366 25 O -0.542160 26 H 0.156386 27 H 0.159482 28 H 0.159762 29 H 0.164170 30 H 0.184574 31 H 0.171722 32 H 0.171836 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296228 2 O -0.512333 3 C 0.383790 4 C -0.043464 5 C -0.048073 6 C 0.156538 7 C -0.029987 8 C -0.032394 11 C -0.000438 12 C -0.062650 13 C 0.373028 14 C 0.066021 15 C -0.013616 16 C 0.006780 17 C 0.024407 18 C 0.003334 19 C -0.025010 25 O -0.542160 Electronic spatial extent (au): = 8368.0206 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9505 Y= -2.8051 Z= 0.0162 Tot= 4.8451 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2839 YY= -102.4475 ZZ= -108.1233 XY= -17.5546 XZ= -2.2531 YZ= -0.8854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.0010 YY= -11.1626 ZZ= -16.8384 XY= -17.5546 XZ= -2.2531 YZ= -0.8854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -135.8268 YYY= -24.8480 ZZZ= 0.2238 XYY= -12.9882 XXY= 10.9020 XXZ= -3.9493 XZZ= -13.6412 YZZ= 3.1611 YYZ= 0.9941 XYZ= -8.7787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7574.3040 YYYY= -911.8401 ZZZZ= -132.3362 XXXY= -280.0797 XXXZ= -96.7861 YYYX= -65.4731 YYYZ= -4.6779 ZZZX= 1.9859 ZZZY= 1.0464 XXYY= -1773.1984 XXZZ= -1799.2450 YYZZ= -182.7842 XXYZ= -28.2109 YYXZ= 3.3869 ZZXY= 19.1340 N-N= 1.109800867302D+03 E-N=-4.005621564981D+03 KE= 7.612649212583D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C16H14O2\BESSELMAN\30-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Conne ctivity\\C16H14O2 trans aldol condensation product\\0,1\C,-0.076116177 9,-0.0719557642,-0.1483739576\O,-0.0741312777,0.0527771765,1.274679149 2\C,1.1160783862,0.0403681201,1.9253058291\C,2.3661351111,-0.086991972 4,1.3037316676\C,3.5198258516,-0.0855722595,2.0844661706\C,3.474092585 ,0.0402897079,3.4848240767\C,2.2007533857,0.1668384106,4.0875925034\C, 1.0461416901,0.1672982897,3.3269460121\H,0.0693552876,0.264665561,3.79 04923241\H,2.1168116182,0.2663573376,5.1654994236\C,4.7215752245,0.033 4432885,4.2323072399\C,4.8975013805,0.146243636,5.5696092923\C,6.25179 85569,0.1001120649,6.1519233231\C,6.4152554355,0.3011207303,7.63159285 76\C,7.6482559898,-0.0482563568,8.2088111498\C,7.8692780789,0.11900202 23,9.5727100581\C,6.8620825525,0.6528268271,10.3835807998\C,5.63684252 35,1.0163227203,9.8208198771\C,5.4117250418,0.8381292038,8.455099468\H ,4.4575476742,1.142339576,8.0384282442\H,4.85479355,1.440401628,10.444 2212139\H,7.0331098186,0.7866757221,11.4481998328\H,8.8245445714,-0.16 41834027,10.0060240963\H,8.4219845641,-0.4540655095,7.565630773\O,7.24 95293727,-0.1151201978,5.453346787\H,4.0491369825,0.2502357963,6.23623 26511\H,5.6271045445,-0.0760577141,3.6366563777\H,4.485132543,-0.18503 24956,1.5944546285\H,2.4490359133,-0.18651087,0.2280615025\H,-1.124499 4469,-0.0379575514,-0.4464461597\H,0.4657548173,0.7559218642,-0.619731 5521\H,0.3636687346,-1.025155482,-0.4632822125\\Version=ES64L-G16RevC. 01\State=1-A\HF=-768.5726777\RMSD=3.297e-09\RMSF=1.011e-05\Dipole=-1.8 112489,0.1736763,-0.5682284\Quadrupole=-10.2530292,-11.9004026,22.1534 318,-0.0444829,11.1267094,3.2417679\PG=C01 [X(C16H14O2)]\\@ The archive entry for this job was punched. MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 2 hours 34 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 13 minutes 17.0 seconds. File lengths (MBytes): RWF= 263 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 05:52:24 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" ----------------------------------------- C16H14O2 trans aldol condensation product ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0761161779,-0.0719557642,-0.1483739576 O,0,-0.0741312777,0.0527771765,1.2746791492 C,0,1.1160783862,0.0403681201,1.9253058291 C,0,2.3661351111,-0.0869919724,1.3037316676 C,0,3.5198258516,-0.0855722595,2.0844661706 C,0,3.474092585,0.0402897079,3.4848240767 C,0,2.2007533857,0.1668384106,4.0875925034 C,0,1.0461416901,0.1672982897,3.3269460121 H,0,0.0693552876,0.264665561,3.7904923241 H,0,2.1168116182,0.2663573376,5.1654994236 C,0,4.7215752245,0.0334432885,4.2323072399 C,0,4.8975013805,0.146243636,5.5696092923 C,0,6.2517985569,0.1001120649,6.1519233231 C,0,6.4152554355,0.3011207303,7.6315928576 C,0,7.6482559898,-0.0482563568,8.2088111498 C,0,7.8692780789,0.1190020223,9.5727100581 C,0,6.8620825525,0.6528268271,10.3835807998 C,0,5.6368425235,1.0163227203,9.8208198771 C,0,5.4117250418,0.8381292038,8.455099468 H,0,4.4575476742,1.142339576,8.0384282442 H,0,4.85479355,1.440401628,10.4442212139 H,0,7.0331098186,0.7866757221,11.4481998328 H,0,8.8245445714,-0.1641834027,10.0060240963 H,0,8.4219845641,-0.4540655095,7.565630773 O,0,7.2495293727,-0.1151201978,5.453346787 H,0,4.0491369825,0.2502357963,6.2362326511 H,0,5.6271045445,-0.0760577141,3.6366563777 H,0,4.485132543,-0.1850324956,1.5944546285 H,0,2.4490359133,-0.18651087,0.2280615025 H,0,-1.1244994469,-0.0379575514,-0.4464461597 H,0,0.4657548173,0.7559218642,-0.6197315521 H,0,0.3636687346,-1.025155482,-0.4632822125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4285 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.096 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3565 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4019 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4091 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.393 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0834 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4067 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4145 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4543 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3826 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3535 calculate D2E/DX2 analytically ! ! R18 R(11,27) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4749 calculate D2E/DX2 analytically ! ! R20 R(12,26) 1.0839 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5022 calculate D2E/DX2 analytically ! ! R22 R(13,25) 1.2369 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4055 calculate D2E/DX2 analytically ! ! R24 R(14,19) 1.4049 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3918 calculate D2E/DX2 analytically ! ! R26 R(15,24) 1.0849 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3989 calculate D2E/DX2 analytically ! ! R28 R(16,23) 1.0865 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3964 calculate D2E/DX2 analytically ! ! R30 R(17,22) 1.0865 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.3956 calculate D2E/DX2 analytically ! ! R32 R(18,21) 1.0863 calculate D2E/DX2 analytically ! ! R33 R(19,20) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.7186 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.2102 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.1995 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.5254 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.5338 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.5724 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5697 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.7898 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.6406 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.5697 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.3345 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 121.117 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.5485 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.0782 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.8601 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 119.0617 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.4826 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 118.9037 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 123.6137 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.1542 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.0574 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.7884 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.3808 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.5209 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.0983 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 128.2371 calculate D2E/DX2 analytically ! ! A27 A(6,11,27) 115.6236 calculate D2E/DX2 analytically ! ! A28 A(12,11,27) 116.1393 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 120.4523 calculate D2E/DX2 analytically ! ! A30 A(11,12,26) 120.9236 calculate D2E/DX2 analytically ! ! A31 A(13,12,26) 118.6108 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 118.9882 calculate D2E/DX2 analytically ! ! A33 A(12,13,25) 121.5443 calculate D2E/DX2 analytically ! ! A34 A(14,13,25) 119.4621 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 117.8212 calculate D2E/DX2 analytically ! ! A36 A(13,14,19) 123.4235 calculate D2E/DX2 analytically ! ! A37 A(15,14,19) 118.746 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 120.7896 calculate D2E/DX2 analytically ! ! A39 A(14,15,24) 118.3686 calculate D2E/DX2 analytically ! ! A40 A(16,15,24) 120.8415 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 119.9708 calculate D2E/DX2 analytically ! ! A42 A(15,16,23) 119.9423 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 120.0869 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 119.8319 calculate D2E/DX2 analytically ! ! A45 A(16,17,22) 120.1079 calculate D2E/DX2 analytically ! ! A46 A(18,17,22) 120.06 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 120.177 calculate D2E/DX2 analytically ! ! A48 A(17,18,21) 120.1326 calculate D2E/DX2 analytically ! ! A49 A(19,18,21) 119.6904 calculate D2E/DX2 analytically ! ! A50 A(14,19,18) 120.4794 calculate D2E/DX2 analytically ! ! A51 A(14,19,20) 120.6902 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 118.816 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) 179.9424 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.2638 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.1443 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0078 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.9945 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9859 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) -0.0271 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0117 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,29) 179.9752 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.989 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0147 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0088 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.9875 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0096 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) 179.9862 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) -179.9967 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) -0.0009 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0327 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.9943 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -179.9631 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,11) 0.0099 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.0355 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 179.9894 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 179.9929 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0177 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 179.7113 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,27) -0.2548 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -0.3175 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,27) 179.7165 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0154 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.9884 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 179.9909 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) -0.0129 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) 179.2146 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,26) 0.5617 calculate D2E/DX2 analytically ! ! D36 D(27,11,12,13) -0.8195 calculate D2E/DX2 analytically ! ! D37 D(27,11,12,26) -179.4724 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) 176.8001 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,25) -4.0552 calculate D2E/DX2 analytically ! ! D40 D(26,12,13,14) -4.5163 calculate D2E/DX2 analytically ! ! D41 D(26,12,13,25) 174.6284 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 165.5815 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,19) -15.5364 calculate D2E/DX2 analytically ! ! D44 D(25,13,14,15) -13.5814 calculate D2E/DX2 analytically ! ! D45 D(25,13,14,19) 165.3007 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) 179.6573 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,24) -0.5202 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,16) 0.7215 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,24) -179.456 calculate D2E/DX2 analytically ! ! D50 D(13,14,19,18) -179.058 calculate D2E/DX2 analytically ! ! D51 D(13,14,19,20) -0.4553 calculate D2E/DX2 analytically ! ! D52 D(15,14,19,18) -0.1857 calculate D2E/DX2 analytically ! ! D53 D(15,14,19,20) 178.417 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) -0.6358 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,23) 179.4387 calculate D2E/DX2 analytically ! ! D56 D(24,15,16,17) 179.5461 calculate D2E/DX2 analytically ! ! D57 D(24,15,16,23) -0.3794 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) 0.0061 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,22) -179.8473 calculate D2E/DX2 analytically ! ! D60 D(23,16,17,18) 179.9314 calculate D2E/DX2 analytically ! ! D61 D(23,16,17,22) 0.0781 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,19) 0.5257 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,21) -179.3975 calculate D2E/DX2 analytically ! ! D64 D(22,17,18,19) -179.6209 calculate D2E/DX2 analytically ! ! D65 D(22,17,18,21) 0.4559 calculate D2E/DX2 analytically ! ! D66 D(17,18,19,14) -0.4337 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -179.0623 calculate D2E/DX2 analytically ! ! D68 D(21,18,19,14) 179.4898 calculate D2E/DX2 analytically ! ! D69 D(21,18,19,20) 0.8612 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 -0.076116 -0.071956 -0.148374 2 8 0 -0.074131 0.052777 1.274679 3 6 0 1.116078 0.040368 1.925306 4 6 0 2.366135 -0.086992 1.303732 5 6 0 3.519826 -0.085572 2.084466 6 6 0 3.474093 0.040290 3.484824 7 6 0 2.200753 0.166838 4.087593 8 6 0 1.046142 0.167298 3.326946 9 1 0 0.069355 0.264666 3.790492 10 1 0 2.116812 0.266357 5.165499 11 6 0 4.721575 0.033443 4.232307 12 6 0 4.897501 0.146244 5.569609 13 6 0 6.251799 0.100112 6.151923 14 6 0 6.415255 0.301121 7.631593 15 6 0 7.648256 -0.048256 8.208811 16 6 0 7.869278 0.119002 9.572710 17 6 0 6.862083 0.652827 10.383581 18 6 0 5.636843 1.016323 9.820820 19 6 0 5.411725 0.838129 8.455099 20 1 0 4.457548 1.142340 8.038428 21 1 0 4.854794 1.440402 10.444221 22 1 0 7.033110 0.786676 11.448200 23 1 0 8.824545 -0.164183 10.006024 24 1 0 8.421985 -0.454066 7.565631 25 8 0 7.249529 -0.115120 5.453347 26 1 0 4.049137 0.250236 6.236233 27 1 0 5.627105 -0.076058 3.636656 28 1 0 4.485133 -0.185032 1.594455 29 1 0 2.449036 -0.186511 0.228062 30 1 0 -1.124499 -0.037958 -0.446446 31 1 0 0.465755 0.755922 -0.619732 32 1 0 0.363669 -1.025155 -0.463282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428511 0.000000 3 C 2.394596 1.356491 0.000000 4 C 2.841378 2.444438 1.401862 0.000000 5 C 4.232796 3.686655 2.412301 1.393037 0.000000 6 C 5.081015 4.180286 2.827071 2.449680 1.406746 7 C 4.815036 3.619474 2.422395 2.800297 2.411675 8 C 3.659857 2.340924 1.409112 2.429083 2.779715 9 H 3.955900 2.528794 2.150549 3.403357 3.865092 10 H 5.758527 4.470384 3.398734 3.885906 3.403685 11 C 6.497640 5.634424 4.280410 3.760207 2.464059 12 C 7.581544 6.570563 5.252744 4.965876 3.754724 13 C 8.931173 7.987937 6.651578 6.215975 4.903301 14 C 10.139279 9.087583 7.791725 7.522489 6.269263 15 C 11.380203 10.379194 9.064195 8.693815 7.385995 16 C 12.556482 11.487361 10.202680 9.934939 8.662181 17 C 12.632735 11.464869 10.243734 10.158963 8.977261 18 C 11.541537 10.323767 9.150352 9.189974 8.096116 19 C 10.245214 9.070272 7.856666 7.827741 6.709506 20 H 9.436755 8.214108 7.053370 7.158310 6.151159 21 H 11.781518 10.502395 9.407976 9.595567 8.602107 22 H 13.629338 12.431895 11.236269 11.200633 10.039098 23 H 13.503409 12.468756 11.169615 10.837292 9.534008 24 H 11.483449 10.583806 9.243051 8.718913 7.362752 25 O 9.222051 8.433591 7.077462 6.408404 5.026024 26 H 7.608201 6.454250 5.218330 5.222622 4.198822 27 H 6.844940 6.172489 4.826141 4.009561 2.617252 28 H 4.884181 4.576647 3.392756 2.141094 1.087116 29 H 2.555625 2.742087 2.169997 1.083440 2.145465 30 H 1.090463 2.018360 3.263668 3.905132 5.289380 31 H 1.095985 2.091574 2.722527 2.832253 4.165111 32 H 1.095978 2.091439 2.721546 2.830611 4.163552 6 7 8 9 10 6 C 0.000000 7 C 1.414474 0.000000 8 C 2.436391 1.382647 0.000000 9 H 3.425787 2.154228 1.085572 0.000000 10 H 2.172093 1.085741 2.129889 2.466318 0.000000 11 C 1.454301 2.528493 3.787665 4.678869 2.776669 12 C 2.526588 3.077214 4.456787 5.146870 2.812466 13 C 3.851318 4.547184 5.923164 6.620124 4.254267 14 C 5.090596 5.508176 6.882970 7.417940 4.955749 15 C 6.304565 6.834178 8.213829 8.778337 6.321203 16 C 7.509075 7.888027 9.250248 9.710513 7.248178 17 C 7.710157 7.848799 9.157347 9.474209 7.063663 18 C 6.765720 6.737821 7.997861 8.241769 5.884307 19 C 5.393941 5.462242 6.768034 7.115359 4.690932 20 H 4.787171 4.653367 5.898005 6.170211 3.807901 21 H 7.231864 7.005185 8.172039 8.279788 6.061339 22 H 8.754373 8.826914 10.108520 10.363728 7.994563 23 H 8.437725 8.888870 10.257851 10.745701 8.283099 24 H 6.432652 7.154438 8.529689 9.194273 6.784898 25 O 4.260652 5.237836 6.563792 7.379988 5.154917 26 H 2.818688 2.835513 4.181962 4.671244 2.209210 27 H 2.161493 3.464423 4.597865 5.570308 3.844056 28 H 2.155567 3.399697 3.866823 4.952161 4.308719 29 H 3.421795 3.883617 3.419997 4.307825 4.969281 30 H 6.050459 5.626434 4.358016 4.412314 6.487884 31 H 5.139027 5.051350 4.032318 4.455170 6.036105 32 H 5.137845 5.050365 4.031569 4.454757 6.035288 11 12 13 14 15 11 C 0.000000 12 C 1.353533 0.000000 13 C 2.455800 1.474903 0.000000 14 C 3.807275 2.565023 1.502180 0.000000 15 C 4.938089 3.817050 2.490561 1.405538 0.000000 16 C 6.199617 4.985681 3.783963 2.432136 1.391778 17 C 6.542444 5.224034 4.311017 2.810123 2.416446 18 C 5.747629 4.401869 3.831242 2.431081 2.788850 19 C 4.353826 3.011509 2.560276 1.404854 2.418348 20 H 3.973150 2.698302 2.804367 2.169282 3.409863 21 H 6.370648 5.043660 4.708696 3.412313 3.875125 22 H 7.614437 6.287194 5.397440 3.896665 3.401346 23 H 7.085846 5.932943 4.641440 3.414543 2.151062 24 H 5.004172 4.094686 2.648658 2.145138 1.084905 25 O 2.811327 2.369359 1.236851 2.369393 2.784966 26 H 2.124827 1.083939 2.209381 2.747387 4.115072 27 H 1.089391 2.077991 2.597662 4.089372 4.999042 28 H 2.657424 4.010193 4.896217 6.356788 7.333060 29 H 4.609425 5.885392 7.045232 8.413142 9.525931 30 H 7.488152 8.514185 9.897844 11.055207 12.323750 31 H 6.494325 7.636755 8.931052 10.182719 11.409566 32 H 6.493115 7.636989 8.927331 10.193513 11.367706 16 17 18 19 20 16 C 0.000000 17 C 1.398901 0.000000 18 C 2.418783 1.396439 0.000000 19 C 2.793880 2.420106 1.395573 0.000000 20 H 3.878291 3.394282 2.140920 1.084718 0.000000 21 H 3.404812 2.157119 1.086312 2.151630 2.456519 22 H 2.159265 1.086545 2.156540 3.404436 4.287955 23 H 1.086503 2.159007 3.404312 3.880378 4.964786 24 H 2.159226 3.405781 3.873620 3.394493 4.299861 25 O 4.172296 5.004704 4.791215 3.646468 4.007370 26 H 5.073735 5.027449 3.994617 2.669388 2.051964 27 H 6.348395 6.897640 6.279910 4.909126 4.714653 28 H 8.671646 9.143338 8.393019 6.998134 6.579322 29 H 10.807165 11.104686 10.179879 8.804065 8.173236 30 H 13.464626 13.474129 12.338720 11.078234 10.224747 31 H 12.613631 12.727785 11.653887 10.335470 9.541879 32 H 12.584292 12.755369 11.736130 10.415961 9.681785 21 22 23 24 25 21 H 0.000000 22 H 2.486039 0.000000 23 H 4.304141 2.488623 0.000000 24 H 4.959853 4.306130 2.490302 0.000000 25 O 5.750064 6.066163 4.817671 2.439524 0.000000 26 H 4.446655 6.029632 6.098163 4.624407 3.314952 27 H 7.017054 7.983819 7.127428 4.836433 2.436012 28 H 9.005390 10.224123 9.464958 7.157243 4.747402 29 H 10.620943 12.159454 11.672881 9.465074 7.096016 30 H 12.511760 14.446772 14.430992 12.470039 10.243919 31 H 11.922383 13.739216 13.550743 11.478929 9.146616 32 H 12.050843 13.771259 13.488294 11.389734 9.124130 26 27 28 29 30 26 H 0.000000 27 H 3.058471 0.000000 28 H 4.682484 2.342341 0.000000 29 H 6.232912 4.661635 2.452085 0.000000 30 H 8.456226 7.890332 5.971171 3.639668 0.000000 31 H 7.752457 6.741555 4.684380 2.353792 1.785828 32 H 7.751954 6.738994 4.682580 2.351603 1.785914 31 32 31 H 0.000000 32 H 1.790847 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.720594 -0.147400 0.007074 2 8 0 -5.593838 -1.018529 -0.103377 3 6 0 -4.349944 -0.479722 -0.053554 4 6 0 -4.075598 0.886390 0.100364 5 6 0 -2.751162 1.316573 0.137268 6 6 0 -1.671581 0.421693 0.024883 7 6 0 -1.975091 -0.951120 -0.130045 8 6 0 -3.284200 -1.394362 -0.168527 9 1 0 -3.516099 -2.448207 -0.287279 10 1 0 -1.173971 -1.678302 -0.220867 11 6 0 -0.315969 0.946143 0.072408 12 6 0 0.849789 0.263438 -0.011094 13 6 0 2.139422 0.977272 0.040160 14 6 0 3.413342 0.181552 0.017758 15 6 0 4.611401 0.868571 -0.243384 16 6 0 5.828164 0.193491 -0.271685 17 6 0 5.869586 -1.182925 -0.025337 18 6 0 4.688284 -1.875513 0.248325 19 6 0 3.467101 -1.200209 0.265668 20 1 0 2.565038 -1.756888 0.495893 21 1 0 4.715968 -2.942585 0.449977 22 1 0 6.818575 -1.711730 -0.044426 23 1 0 6.744895 0.736664 -0.483947 24 1 0 4.563808 1.937083 -0.425142 25 8 0 2.194165 2.212091 0.085194 26 1 0 0.857042 -0.812973 -0.138405 27 1 0 -0.232419 2.025852 0.190824 28 1 0 -2.547248 2.377696 0.256678 29 1 0 -4.875596 1.611434 0.190673 30 1 0 -7.598783 -0.790438 -0.059227 31 1 0 -6.722947 0.377814 0.969014 32 1 0 -6.738580 0.582840 -0.809990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645997 0.1302561 0.1206628 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.8008673021 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/556532/Gau-11903.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19248267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2510. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2502 200. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-15 for 2522 982. Error on total polarization charges = 0.01017 SCF Done: E(RB3LYP) = -768.572677741 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 298 NBasis= 298 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 298 NOA= 63 NOB= 63 NVA= 235 NVB= 235 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.50D-14 1.01D-09 XBig12= 6.02D+02 1.95D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.50D-14 1.01D-09 XBig12= 5.89D+01 1.50D+00. 96 vectors produced by pass 2 Test12= 1.50D-14 1.01D-09 XBig12= 5.03D-01 7.52D-02. 96 vectors produced by pass 3 Test12= 1.50D-14 1.01D-09 XBig12= 1.48D-03 3.59D-03. 96 vectors produced by pass 4 Test12= 1.50D-14 1.01D-09 XBig12= 1.97D-06 1.37D-04. 71 vectors produced by pass 5 Test12= 1.50D-14 1.01D-09 XBig12= 1.75D-09 4.02D-06. 10 vectors produced by pass 6 Test12= 1.50D-14 1.01D-09 XBig12= 1.23D-12 9.06D-08. 2 vectors produced by pass 7 Test12= 1.50D-14 1.01D-09 XBig12= 1.04D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 563 with 99 vectors. Isotropic polarizability for W= 0.000000 266.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18980 -19.12857 -10.27292 -10.26214 -10.24006 Alpha occ. eigenvalues -- -10.21021 -10.20363 -10.20314 -10.20249 -10.20163 Alpha occ. eigenvalues -- -10.20100 -10.19964 -10.19653 -10.19649 -10.19605 Alpha occ. eigenvalues -- -10.19574 -10.19547 -10.18991 -1.07433 -1.02575 Alpha occ. eigenvalues -- -0.86592 -0.86000 -0.80334 -0.76798 -0.75968 Alpha occ. eigenvalues -- -0.75124 -0.74419 -0.70570 -0.65279 -0.62185 Alpha occ. eigenvalues -- -0.61635 -0.60499 -0.57678 -0.54355 -0.53536 Alpha occ. eigenvalues -- -0.52128 -0.49210 -0.48632 -0.47207 -0.46536 Alpha occ. eigenvalues -- -0.45688 -0.45222 -0.43349 -0.43108 -0.42840 Alpha occ. eigenvalues -- -0.42566 -0.41332 -0.40491 -0.39167 -0.38918 Alpha occ. eigenvalues -- -0.37242 -0.36171 -0.35942 -0.35722 -0.34425 Alpha occ. eigenvalues -- -0.34189 -0.33240 -0.28305 -0.26309 -0.25958 Alpha occ. eigenvalues -- -0.25801 -0.25037 -0.21633 Alpha virt. eigenvalues -- -0.07888 -0.02172 -0.01010 -0.00663 0.03675 Alpha virt. eigenvalues -- 0.08835 0.09136 0.09696 0.10729 0.11335 Alpha virt. eigenvalues -- 0.13277 0.14098 0.15166 0.15915 0.16560 Alpha virt. eigenvalues -- 0.16877 0.17034 0.17220 0.17676 0.18843 Alpha virt. eigenvalues -- 0.19676 0.20313 0.22386 0.23633 0.26186 Alpha virt. eigenvalues -- 0.27079 0.27261 0.29842 0.30357 0.31032 Alpha virt. eigenvalues -- 0.33102 0.33633 0.34707 0.35598 0.38171 Alpha virt. eigenvalues -- 0.42315 0.44060 0.46982 0.48832 0.49988 Alpha virt. eigenvalues -- 0.50762 0.51726 0.52407 0.52980 0.53242 Alpha virt. eigenvalues -- 0.53973 0.55172 0.55347 0.55420 0.56414 Alpha virt. eigenvalues -- 0.57419 0.57631 0.57989 0.58306 0.58921 Alpha virt. eigenvalues -- 0.59419 0.59615 0.60055 0.60686 0.61132 Alpha virt. eigenvalues -- 0.61739 0.62674 0.63166 0.63560 0.65304 Alpha virt. eigenvalues -- 0.65898 0.66477 0.68951 0.69390 0.72090 Alpha virt. eigenvalues -- 0.73246 0.73825 0.76595 0.77069 0.79077 Alpha virt. eigenvalues -- 0.80195 0.81809 0.83243 0.83622 0.84088 Alpha virt. eigenvalues -- 0.84443 0.85191 0.85787 0.86307 0.86631 Alpha virt. eigenvalues -- 0.88134 0.89273 0.90384 0.91179 0.92619 Alpha virt. eigenvalues -- 0.93329 0.94065 0.94677 0.95647 0.98053 Alpha virt. eigenvalues -- 0.98638 0.99099 1.00439 1.02379 1.02942 Alpha virt. eigenvalues -- 1.03654 1.04956 1.06462 1.08127 1.10192 Alpha virt. eigenvalues -- 1.13140 1.14898 1.15814 1.17548 1.18011 Alpha virt. eigenvalues -- 1.20280 1.21657 1.23325 1.23908 1.24910 Alpha virt. eigenvalues -- 1.26126 1.29762 1.30700 1.32627 1.33787 Alpha virt. eigenvalues -- 1.36621 1.40224 1.40702 1.41385 1.42818 Alpha virt. eigenvalues -- 1.42984 1.43699 1.44555 1.44910 1.47772 Alpha virt. eigenvalues -- 1.48402 1.49456 1.50021 1.50632 1.51532 Alpha virt. eigenvalues -- 1.51770 1.57515 1.59225 1.67061 1.69170 Alpha virt. eigenvalues -- 1.72855 1.76247 1.78012 1.78776 1.80550 Alpha virt. eigenvalues -- 1.81402 1.82006 1.82647 1.84033 1.85500 Alpha virt. eigenvalues -- 1.88519 1.89019 1.90218 1.91555 1.92804 Alpha virt. eigenvalues -- 1.94897 1.96779 1.97768 1.98357 1.99812 Alpha virt. eigenvalues -- 2.02225 2.04594 2.05324 2.06281 2.08382 Alpha virt. eigenvalues -- 2.08864 2.10260 2.10924 2.13282 2.13393 Alpha virt. eigenvalues -- 2.13678 2.13929 2.16530 2.20344 2.21270 Alpha virt. eigenvalues -- 2.23427 2.24589 2.26343 2.27459 2.28796 Alpha virt. eigenvalues -- 2.30262 2.30515 2.33807 2.35405 2.37405 Alpha virt. eigenvalues -- 2.37864 2.43722 2.46169 2.49556 2.52200 Alpha virt. eigenvalues -- 2.54289 2.56161 2.58924 2.59865 2.61718 Alpha virt. eigenvalues -- 2.64075 2.64882 2.65613 2.66262 2.68089 Alpha virt. eigenvalues -- 2.71466 2.74588 2.74677 2.75599 2.77503 Alpha virt. eigenvalues -- 2.83712 2.87973 2.90570 2.93030 2.96318 Alpha virt. eigenvalues -- 2.97996 3.05980 3.13050 3.15595 3.23885 Alpha virt. eigenvalues -- 3.41330 3.43399 3.95632 4.03668 4.07521 Alpha virt. eigenvalues -- 4.08143 4.10864 4.11077 4.13134 4.15247 Alpha virt. eigenvalues -- 4.22382 4.29026 4.31681 4.32253 4.35219 Alpha virt. eigenvalues -- 4.36411 4.50149 4.55764 4.71434 4.76780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914305 0.234453 -0.042385 -0.005166 0.000336 -0.000004 2 O 0.234453 8.205597 0.286379 -0.060913 0.004089 0.000124 3 C -0.042385 0.286379 4.513127 0.465911 -0.001949 -0.030693 4 C -0.005166 -0.060913 0.465911 5.132245 0.455800 -0.019894 5 C 0.000336 0.004089 -0.001949 0.455800 5.053784 0.504507 6 C -0.000004 0.000124 -0.030693 -0.019894 0.504507 4.676339 7 C -0.000129 0.003248 -0.018909 -0.041496 -0.056836 0.509693 8 C 0.004105 -0.054889 0.523395 -0.061047 -0.042649 -0.021087 9 H -0.000210 0.000410 -0.038177 0.007146 0.000087 0.003475 10 H 0.000003 -0.000057 0.004187 0.000002 0.006318 -0.036525 11 C -0.000000 -0.000000 0.000206 0.007686 -0.037177 0.362079 12 C 0.000000 -0.000000 0.000025 -0.000289 0.007336 -0.025232 13 C -0.000000 -0.000000 0.000000 0.000001 -0.000243 0.004418 14 C 0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000067 15 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000014 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 O 0.000000 0.000000 0.000000 -0.000000 -0.000036 0.001349 26 H 0.000000 -0.000000 -0.000006 0.000010 0.000066 -0.009009 27 H 0.000000 -0.000000 -0.000013 0.000302 -0.009220 -0.037855 28 H -0.000006 -0.000048 0.002973 -0.038643 0.356749 -0.041001 29 H 0.006172 -0.007420 -0.042398 0.357451 -0.032847 0.002874 30 H 0.385829 -0.031632 0.002987 0.000223 0.000002 -0.000000 31 H 0.367294 -0.033499 -0.004222 0.004152 -0.000134 -0.000003 32 H 0.367306 -0.033509 -0.004227 0.004155 -0.000148 -0.000001 7 8 9 10 11 12 1 C -0.000129 0.004105 -0.000210 0.000003 -0.000000 0.000000 2 O 0.003248 -0.054889 0.000410 -0.000057 -0.000000 -0.000000 3 C -0.018909 0.523395 -0.038177 0.004187 0.000206 0.000025 4 C -0.041496 -0.061047 0.007146 0.000002 0.007686 -0.000289 5 C -0.056836 -0.042649 0.000087 0.006318 -0.037177 0.007336 6 C 0.509693 -0.021087 0.003475 -0.036525 0.362079 -0.025232 7 C 5.012530 0.519210 -0.036215 0.355269 -0.061419 -0.014023 8 C 0.519210 5.003279 0.348663 -0.042493 0.006888 0.000080 9 H -0.036215 0.348663 0.565239 -0.005779 -0.000145 0.000001 10 H 0.355269 -0.042493 -0.005779 0.565751 -0.013125 0.005544 11 C -0.061419 0.006888 -0.000145 -0.013125 5.097986 0.478178 12 C -0.014023 0.000080 0.000001 0.005544 0.478178 5.396123 13 C 0.000345 -0.000003 -0.000000 0.000109 0.003247 0.306163 14 C 0.000005 0.000000 -0.000000 0.000010 0.010192 -0.096202 15 C 0.000000 0.000000 -0.000000 -0.000000 -0.000394 0.011965 16 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000150 17 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000014 18 C -0.000000 0.000000 0.000000 0.000000 -0.000003 0.000002 19 C 0.000002 0.000000 0.000000 -0.000022 0.000381 -0.009364 20 H -0.000004 -0.000000 -0.000000 0.000020 0.000105 0.005797 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000013 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000002 24 H 0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000968 25 O 0.000006 -0.000000 -0.000000 0.000002 0.002966 -0.118345 26 H 0.003571 0.000103 0.000004 0.003759 -0.043618 0.343586 27 H 0.006047 -0.000122 0.000002 -0.000018 0.354527 -0.073360 28 H 0.005668 0.000424 0.000015 -0.000163 -0.008449 0.000233 29 H 0.000611 0.004175 -0.000141 0.000014 -0.000165 0.000002 30 H 0.000004 -0.000123 -0.000028 -0.000000 -0.000000 0.000000 31 H 0.000002 0.000041 0.000027 -0.000000 0.000000 0.000000 32 H 0.000000 0.000043 0.000027 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 2 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000243 -0.000001 0.000000 0.000000 -0.000000 -0.000000 6 C 0.004418 -0.000067 -0.000001 -0.000000 0.000000 0.000000 7 C 0.000345 0.000005 0.000000 0.000000 -0.000000 -0.000000 8 C -0.000003 0.000000 0.000000 -0.000000 -0.000000 0.000000 9 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H 0.000109 0.000010 -0.000000 0.000000 0.000000 0.000000 11 C 0.003247 0.010192 -0.000394 0.000000 0.000001 -0.000003 12 C 0.306163 -0.096202 0.011965 -0.000150 -0.000014 0.000002 13 C 4.564972 0.300448 -0.029926 0.005627 0.000304 0.004898 14 C 0.300448 4.995404 0.473094 -0.021109 -0.034748 -0.015675 15 C -0.029926 0.473094 5.037365 0.497746 -0.033610 -0.041378 16 C 0.005627 -0.021109 0.497746 4.915950 0.532546 -0.028665 17 C 0.000304 -0.034748 -0.033610 0.532546 4.870056 0.544763 18 C 0.004898 -0.015675 -0.041378 -0.028665 0.544763 4.887578 19 C -0.040342 0.506381 -0.075877 -0.040160 -0.037650 0.515259 20 H -0.010648 -0.038935 0.005811 0.000283 0.004514 -0.042050 21 H -0.000134 0.003230 0.000783 0.004378 -0.041361 0.361854 22 H 0.000007 0.000573 0.004317 -0.041511 0.362973 -0.041220 23 H -0.000133 0.003446 -0.038924 0.363282 -0.042117 0.004465 24 H -0.010451 -0.050381 0.356092 -0.043063 0.004658 0.000151 25 O 0.563543 -0.096029 0.000290 0.000959 -0.000011 -0.000056 26 H -0.028114 -0.006821 -0.000334 -0.000003 -0.000006 0.000433 27 H -0.007115 0.001164 -0.000033 -0.000000 0.000000 0.000001 28 H -0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 O 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 6 C -0.000010 -0.000014 -0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000002 -0.000004 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000022 0.000020 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000381 0.000105 -0.000000 -0.000000 -0.000000 -0.000027 12 C -0.009364 0.005797 0.000013 -0.000000 0.000002 0.000968 13 C -0.040342 -0.010648 -0.000134 0.000007 -0.000133 -0.010451 14 C 0.506381 -0.038935 0.003230 0.000573 0.003446 -0.050381 15 C -0.075877 0.005811 0.000783 0.004317 -0.038924 0.356092 16 C -0.040160 0.000283 0.004378 -0.041511 0.363282 -0.043063 17 C -0.037650 0.004514 -0.041361 0.362973 -0.042117 0.004658 18 C 0.515259 -0.042050 0.361854 -0.041220 0.004465 0.000151 19 C 5.029991 0.352779 -0.037630 0.004720 0.000693 0.006242 20 H 0.352779 0.565990 -0.005030 -0.000164 0.000015 -0.000138 21 H -0.037630 -0.005030 0.565438 -0.005080 -0.000165 0.000017 22 H 0.004720 -0.000164 -0.005080 0.565890 -0.005057 -0.000151 23 H 0.000693 0.000015 -0.000165 -0.005057 0.566485 -0.004884 24 H 0.006242 -0.000138 0.000017 -0.000151 -0.004884 0.568871 25 O 0.003854 -0.000020 0.000000 0.000000 0.000001 0.018771 26 H 0.004134 0.003342 -0.000002 -0.000000 0.000000 -0.000029 27 H -0.000021 -0.000006 -0.000000 0.000000 -0.000000 -0.000013 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000006 0.006172 0.385829 2 O 0.000000 -0.000000 -0.000000 -0.000048 -0.007420 -0.031632 3 C 0.000000 -0.000006 -0.000013 0.002973 -0.042398 0.002987 4 C -0.000000 0.000010 0.000302 -0.038643 0.357451 0.000223 5 C -0.000036 0.000066 -0.009220 0.356749 -0.032847 0.000002 6 C 0.001349 -0.009009 -0.037855 -0.041001 0.002874 -0.000000 7 C 0.000006 0.003571 0.006047 0.005668 0.000611 0.000004 8 C -0.000000 0.000103 -0.000122 0.000424 0.004175 -0.000123 9 H -0.000000 0.000004 0.000002 0.000015 -0.000141 -0.000028 10 H 0.000002 0.003759 -0.000018 -0.000163 0.000014 -0.000000 11 C 0.002966 -0.043618 0.354527 -0.008449 -0.000165 -0.000000 12 C -0.118345 0.343586 -0.073360 0.000233 0.000002 0.000000 13 C 0.563543 -0.028114 -0.007115 -0.000002 -0.000000 -0.000000 14 C -0.096029 -0.006821 0.001164 -0.000000 0.000000 0.000000 15 C 0.000290 -0.000334 -0.000033 -0.000000 -0.000000 -0.000000 16 C 0.000959 -0.000003 -0.000000 0.000000 0.000000 0.000000 17 C -0.000011 -0.000006 0.000000 -0.000000 0.000000 0.000000 18 C -0.000056 0.000433 0.000001 0.000000 0.000000 0.000000 19 C 0.003854 0.004134 -0.000021 0.000000 0.000000 0.000000 20 H -0.000020 0.003342 -0.000006 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.018771 -0.000029 -0.000013 -0.000000 -0.000000 -0.000000 25 O 8.140773 0.002886 0.021261 -0.000003 0.000000 0.000000 26 H 0.002886 0.564033 0.005623 0.000006 0.000000 0.000000 27 H 0.021261 0.005623 0.572884 0.006492 -0.000008 -0.000000 28 H -0.000003 0.000006 0.006492 0.560918 -0.004929 -0.000000 29 H 0.000000 0.000000 -0.000008 -0.004929 0.549415 -0.000094 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000094 0.516975 31 H -0.000000 -0.000000 0.000000 0.000002 0.001551 -0.029380 32 H -0.000000 0.000000 0.000000 0.000002 0.001567 -0.029336 31 32 1 C 0.367294 0.367306 2 O -0.033499 -0.033509 3 C -0.004222 -0.004227 4 C 0.004152 0.004155 5 C -0.000134 -0.000148 6 C -0.000003 -0.000001 7 C 0.000002 0.000000 8 C 0.000041 0.000043 9 H 0.000027 0.000027 10 H -0.000000 -0.000000 11 C 0.000000 0.000000 12 C 0.000000 -0.000000 13 C 0.000000 0.000000 14 C -0.000000 0.000000 15 C 0.000000 -0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 C 0.000000 -0.000000 19 C 0.000000 -0.000000 20 H 0.000000 -0.000000 21 H -0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 -0.000000 25 O -0.000000 -0.000000 26 H -0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000002 0.000002 29 H 0.001551 0.001567 30 H -0.029380 -0.029336 31 H 0.566177 -0.043731 32 H -0.043731 0.566016 Mulliken charges: 1 1 C -0.231903 2 O -0.512333 3 C 0.383790 4 C -0.207635 5 C -0.207835 6 C 0.156538 7 C -0.187181 8 C -0.187993 9 H 0.155599 10 H 0.157194 11 C -0.159919 12 C -0.219037 13 C 0.373027 14 C 0.066020 15 C -0.166983 16 C -0.146110 17 C -0.130295 18 C -0.150358 19 C -0.183361 20 H 0.158352 21 H 0.153691 22 H 0.154702 23 H 0.152891 24 H 0.153366 25 O -0.542160 26 H 0.156386 27 H 0.159482 28 H 0.159762 29 H 0.164170 30 H 0.184573 31 H 0.171722 32 H 0.171836 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296228 2 O -0.512333 3 C 0.383790 4 C -0.043465 5 C -0.048073 6 C 0.156538 7 C -0.029987 8 C -0.032395 11 C -0.000437 12 C -0.062651 13 C 0.373027 14 C 0.066020 15 C -0.013617 16 C 0.006781 17 C 0.024407 18 C 0.003333 19 C -0.025009 25 O -0.542160 APT charges: 1 1 C 0.736247 2 O -1.429325 3 C 1.091605 4 C -0.363762 5 C 0.310830 6 C -0.563648 7 C 0.196944 8 C -0.365575 9 H 0.043553 10 H 0.046197 11 C 0.901985 12 C -1.124376 13 C 1.923062 14 C -0.404385 15 C 0.047637 16 C -0.082017 17 C 0.015364 18 C -0.080013 19 C -0.010722 20 H 0.047610 21 H 0.018680 22 H 0.018843 23 H 0.010930 24 H 0.083112 25 O -1.142092 26 H 0.056161 27 H 0.048513 28 H 0.039159 29 H 0.049725 30 H -0.023117 31 H -0.048002 32 H -0.049121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.616007 2 O -1.429325 3 C 1.091605 4 C -0.314037 5 C 0.349989 6 C -0.563648 7 C 0.243141 8 C -0.322022 11 C 0.950498 12 C -1.068215 13 C 1.923062 14 C -0.404385 15 C 0.130749 16 C -0.071088 17 C 0.034206 18 C -0.061333 19 C 0.036888 25 O -1.142092 Electronic spatial extent (au): = 8368.0206 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9505 Y= -2.8051 Z= 0.0162 Tot= 4.8451 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2839 YY= -102.4475 ZZ= -108.1233 XY= -17.5546 XZ= -2.2531 YZ= -0.8854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.0010 YY= -11.1626 ZZ= -16.8384 XY= -17.5546 XZ= -2.2531 YZ= -0.8854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -135.8264 YYY= -24.8480 ZZZ= 0.2238 XYY= -12.9882 XXY= 10.9019 XXZ= -3.9493 XZZ= -13.6412 YZZ= 3.1611 YYZ= 0.9941 XYZ= -8.7787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7574.3020 YYYY= -911.8402 ZZZZ= -132.3362 XXXY= -280.0799 XXXZ= -96.7862 YYYX= -65.4731 YYYZ= -4.6779 ZZZX= 1.9859 ZZZY= 1.0464 XXYY= -1773.1985 XXZZ= -1799.2451 YYZZ= -182.7842 XXYZ= -28.2109 YYXZ= 3.3869 ZZXY= 19.1340 N-N= 1.109800867302D+03 E-N=-4.005621562126D+03 KE= 7.612649198673D+02 Exact polarizability: 481.105 0.395 238.258 -8.311 -2.268 80.285 Approx polarizability: 502.875 9.682 315.696 -10.263 -2.523 102.640 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7465 -0.0006 0.0002 0.0004 2.7874 4.7542 Low frequencies --- 24.2140 30.3408 48.6399 Diagonal vibrational polarizability: 104.5883670 15.5800975 142.8455936 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 -- 24.1804 30.2766 48.6396 Red. masses -- 3.8578 3.9731 5.2854 Frc consts -- 0.0013 0.0021 0.0074 IR Inten -- 2.3006 0.1412 0.9910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.21 -0.01 0.02 0.08 -0.04 0.20 -0.02 2 8 -0.00 0.01 -0.01 -0.02 0.01 0.10 -0.10 0.13 -0.04 3 6 -0.00 0.00 0.01 -0.01 0.01 0.04 -0.07 0.04 -0.00 4 6 -0.00 0.02 -0.15 -0.00 0.01 -0.06 0.02 0.02 0.05 5 6 -0.00 0.01 -0.11 0.00 0.01 -0.10 0.04 -0.06 0.06 6 6 -0.00 -0.01 0.07 -0.01 -0.01 -0.06 -0.01 -0.12 0.03 7 6 -0.00 -0.03 0.23 -0.02 -0.02 0.03 -0.09 -0.10 -0.02 8 6 -0.00 -0.02 0.20 -0.02 -0.01 0.08 -0.12 -0.02 -0.04 9 1 -0.00 -0.04 0.33 -0.03 -0.02 0.15 -0.18 0.00 -0.08 10 1 -0.00 -0.05 0.38 -0.02 -0.03 0.07 -0.13 -0.14 -0.05 11 6 -0.00 -0.01 0.07 -0.00 -0.01 -0.09 0.01 -0.17 0.02 12 6 -0.00 -0.02 0.11 -0.00 -0.02 -0.07 0.01 -0.17 0.02 13 6 -0.00 -0.01 0.08 -0.00 -0.02 -0.06 -0.02 -0.11 -0.02 14 6 0.00 -0.00 0.02 0.00 -0.01 -0.02 0.03 -0.03 -0.01 15 6 -0.01 0.01 -0.01 0.03 0.04 0.21 -0.02 0.05 -0.04 16 6 -0.01 0.02 -0.09 0.04 0.06 0.26 0.03 0.15 -0.03 17 6 0.01 0.01 -0.14 0.03 0.03 0.07 0.14 0.16 0.03 18 6 0.03 -0.00 -0.11 0.01 -0.03 -0.17 0.19 0.08 0.05 19 6 0.02 -0.01 -0.03 -0.00 -0.05 -0.21 0.14 -0.01 0.03 20 1 0.04 -0.03 -0.02 -0.01 -0.10 -0.39 0.18 -0.07 0.05 21 1 0.04 -0.01 -0.15 0.00 -0.05 -0.32 0.27 0.09 0.09 22 1 0.01 0.02 -0.20 0.04 0.05 0.11 0.18 0.23 0.04 23 1 -0.02 0.04 -0.11 0.06 0.11 0.44 -0.01 0.21 -0.05 24 1 -0.03 0.02 0.03 0.03 0.06 0.34 -0.10 0.04 -0.08 25 8 -0.01 -0.01 0.11 -0.01 -0.02 -0.06 -0.08 -0.11 -0.05 26 1 -0.00 -0.02 0.15 -0.01 -0.03 -0.04 0.03 -0.17 0.05 27 1 -0.00 -0.00 0.01 0.00 -0.01 -0.12 0.03 -0.17 0.00 28 1 -0.00 0.03 -0.23 0.01 0.01 -0.17 0.10 -0.08 0.10 29 1 -0.00 0.04 -0.29 0.01 0.03 -0.09 0.06 0.07 0.08 30 1 -0.01 0.03 -0.19 -0.02 0.03 0.15 -0.09 0.27 -0.06 31 1 -0.07 0.15 -0.28 0.02 0.09 0.05 -0.02 0.17 -0.00 32 1 0.06 -0.08 -0.30 -0.03 -0.03 0.03 0.02 0.23 0.00 4 5 6 A A A Frequencies -- 60.5005 104.6457 118.0010 Red. masses -- 5.0916 4.2505 3.4396 Frc consts -- 0.0110 0.0274 0.0282 IR Inten -- 0.4250 7.4378 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.27 -0.00 -0.05 0.16 -0.01 0.00 -0.16 2 8 -0.02 0.01 0.09 0.01 0.00 -0.16 0.00 -0.03 0.19 3 6 -0.01 0.01 -0.05 0.00 0.01 -0.10 0.00 -0.01 0.09 4 6 0.00 0.02 -0.18 -0.01 0.02 -0.08 -0.00 -0.01 0.11 5 6 0.01 0.01 -0.24 -0.02 0.02 -0.01 -0.01 0.01 -0.00 6 6 -0.00 -0.01 -0.18 -0.01 0.03 0.06 -0.00 0.02 -0.11 7 6 -0.02 -0.01 -0.11 0.01 0.03 0.04 -0.00 0.03 -0.15 8 6 -0.02 -0.00 -0.05 0.01 0.02 -0.05 0.00 0.01 -0.05 9 1 -0.03 -0.01 0.02 0.02 0.02 -0.08 0.01 0.02 -0.10 10 1 -0.02 -0.02 -0.08 0.01 0.03 0.06 0.00 0.05 -0.29 11 6 0.00 -0.02 -0.11 -0.01 0.03 0.08 -0.00 0.03 -0.12 12 6 0.01 -0.03 0.02 -0.01 -0.01 0.29 -0.00 -0.01 0.15 13 6 -0.00 -0.02 0.13 -0.00 -0.02 0.05 -0.00 -0.01 0.07 14 6 0.01 -0.00 0.08 0.00 -0.02 0.08 0.00 -0.01 0.11 15 6 -0.02 0.00 -0.01 -0.01 -0.00 0.07 -0.01 0.00 0.08 16 6 -0.02 0.01 -0.09 -0.00 0.01 0.00 -0.01 0.01 -0.02 17 6 0.01 0.02 -0.07 0.01 -0.00 -0.08 0.00 -0.01 -0.09 18 6 0.04 0.01 0.03 0.02 -0.02 -0.07 0.02 -0.01 -0.04 19 6 0.03 0.00 0.10 0.02 -0.03 0.02 0.02 -0.02 0.07 20 1 0.05 0.00 0.17 0.04 -0.05 0.02 0.04 -0.03 0.09 21 1 0.07 0.02 0.05 0.03 -0.03 -0.13 0.03 -0.02 -0.09 22 1 0.02 0.02 -0.14 0.01 -0.00 -0.15 0.00 -0.01 -0.19 23 1 -0.04 0.02 -0.17 -0.02 0.03 0.00 -0.02 0.02 -0.05 24 1 -0.04 0.00 -0.02 -0.03 0.00 0.11 -0.02 0.01 0.11 25 8 -0.01 -0.02 0.25 -0.00 -0.00 -0.25 -0.00 -0.00 -0.08 26 1 0.02 -0.03 0.04 -0.04 -0.05 0.57 -0.01 -0.04 0.41 27 1 0.00 -0.02 -0.14 -0.00 0.05 -0.16 -0.00 0.05 -0.33 28 1 0.02 0.02 -0.31 -0.03 0.03 -0.01 -0.01 0.01 0.02 29 1 0.01 0.03 -0.21 -0.02 0.01 -0.12 -0.01 -0.02 0.21 30 1 -0.01 -0.00 0.45 0.01 -0.08 0.23 -0.00 0.01 -0.24 31 1 0.18 0.04 0.25 0.16 -0.19 0.24 -0.20 0.15 -0.24 32 1 -0.16 -0.02 0.24 -0.18 0.07 0.27 0.18 -0.12 -0.27 7 8 9 A A A Frequencies -- 150.3048 191.4075 197.9752 Red. masses -- 4.8520 3.9570 4.5087 Frc consts -- 0.0646 0.0854 0.1041 IR Inten -- 2.0662 0.8570 0.2499 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.18 0.03 0.12 0.11 -0.01 -0.16 -0.03 -0.02 2 8 -0.02 0.05 -0.02 0.05 0.00 0.13 -0.13 -0.02 0.11 3 6 0.02 -0.05 -0.01 0.07 -0.03 -0.03 -0.12 -0.01 -0.04 4 6 0.08 -0.07 -0.00 0.06 -0.02 -0.08 -0.08 -0.02 -0.08 5 6 0.08 -0.12 -0.00 0.05 -0.02 -0.03 -0.06 -0.05 -0.01 6 6 0.05 -0.16 -0.01 0.03 -0.03 0.04 -0.04 -0.05 0.05 7 6 0.01 -0.15 0.01 0.06 -0.03 -0.07 -0.09 -0.03 -0.05 8 6 -0.02 -0.10 0.01 0.06 -0.03 -0.11 -0.12 -0.01 -0.09 9 1 -0.06 -0.09 0.02 0.05 -0.02 -0.16 -0.12 -0.00 -0.13 10 1 -0.01 -0.18 0.03 0.06 -0.01 -0.11 -0.12 -0.06 -0.07 11 6 0.02 -0.09 -0.01 0.00 -0.02 0.14 -0.01 -0.01 0.15 12 6 0.07 0.01 -0.06 -0.01 -0.03 0.20 0.05 0.09 0.07 13 6 0.01 0.11 0.00 -0.04 -0.00 0.02 0.09 0.09 0.01 14 6 0.01 0.13 0.12 -0.06 0.00 -0.14 0.11 0.06 -0.04 15 6 0.05 0.06 0.12 -0.07 0.00 -0.13 0.16 -0.01 -0.03 16 6 -0.01 -0.05 0.00 -0.06 0.01 0.02 0.13 -0.07 0.00 17 6 -0.12 -0.07 -0.12 -0.06 0.03 0.13 0.07 -0.07 0.02 18 6 -0.15 0.01 -0.04 -0.08 0.02 0.00 0.03 -0.01 -0.01 19 6 -0.08 0.12 0.10 -0.08 0.00 -0.13 0.06 0.06 -0.03 20 1 -0.11 0.19 0.14 -0.09 -0.00 -0.18 0.04 0.10 -0.04 21 1 -0.23 -0.00 -0.10 -0.08 0.02 0.04 -0.04 -0.01 0.00 22 1 -0.17 -0.16 -0.26 -0.05 0.06 0.29 0.05 -0.12 0.05 23 1 0.02 -0.12 -0.03 -0.04 0.01 0.08 0.16 -0.11 0.02 24 1 0.12 0.07 0.17 -0.07 -0.00 -0.16 0.23 -0.00 -0.04 25 8 -0.06 0.12 -0.08 -0.06 0.00 0.01 0.13 0.09 -0.02 26 1 0.14 0.02 -0.12 -0.03 -0.03 0.24 0.09 0.10 -0.03 27 1 -0.06 -0.09 0.04 -0.01 -0.01 0.10 -0.10 -0.01 0.24 28 1 0.13 -0.13 -0.00 0.05 -0.03 -0.01 -0.06 -0.05 0.01 29 1 0.11 -0.03 -0.01 0.06 -0.02 -0.11 -0.06 0.01 -0.12 30 1 0.00 0.29 0.03 0.07 0.15 0.28 -0.14 -0.09 0.28 31 1 0.17 0.15 0.05 0.26 0.39 -0.16 -0.08 0.26 -0.17 32 1 0.14 0.21 0.05 0.10 -0.13 -0.22 -0.28 -0.28 -0.23 10 11 12 A A A Frequencies -- 206.4531 254.8566 259.8724 Red. masses -- 2.5651 1.7067 2.4819 Frc consts -- 0.0644 0.0653 0.0988 IR Inten -- 0.0659 1.0326 1.9676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.02 0.05 0.08 0.00 0.08 0.13 0.02 2 8 -0.04 0.01 -0.09 -0.02 -0.01 -0.08 -0.04 -0.04 0.06 3 6 -0.03 -0.04 0.04 -0.01 -0.05 -0.00 -0.01 -0.09 -0.02 4 6 -0.01 -0.05 0.08 -0.03 -0.06 0.05 -0.05 -0.08 -0.07 5 6 -0.01 -0.04 -0.02 -0.04 -0.02 0.06 -0.08 -0.01 -0.04 6 6 -0.01 -0.03 -0.07 -0.02 0.01 -0.00 -0.04 0.03 0.01 7 6 -0.02 -0.04 0.02 0.00 0.00 0.02 0.01 0.02 -0.01 8 6 -0.03 -0.04 0.06 0.01 -0.04 0.03 0.02 -0.05 -0.03 9 1 -0.02 -0.05 0.08 0.05 -0.04 0.03 0.08 -0.07 -0.03 10 1 -0.02 -0.05 -0.00 0.02 0.02 0.01 0.04 0.05 0.01 11 6 -0.02 0.03 -0.13 -0.03 0.06 -0.09 -0.05 0.07 0.09 12 6 0.02 0.05 0.14 -0.02 0.06 -0.03 -0.04 0.09 -0.04 13 6 0.03 0.05 0.03 0.00 0.01 -0.00 0.00 0.00 -0.01 14 6 0.02 0.02 -0.09 -0.01 -0.03 0.02 -0.02 -0.06 0.03 15 6 0.04 -0.01 -0.09 -0.02 -0.02 0.01 -0.04 -0.03 0.02 16 6 0.03 -0.03 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.00 17 6 0.01 -0.02 0.09 0.02 0.01 -0.01 0.03 0.03 -0.02 18 6 -0.02 0.00 0.00 0.03 -0.01 0.00 0.06 -0.01 0.00 19 6 -0.01 0.02 -0.09 0.01 -0.03 0.01 0.02 -0.06 0.03 20 1 -0.02 0.03 -0.13 0.02 -0.06 0.01 0.04 -0.09 0.03 21 1 -0.05 0.01 0.03 0.06 -0.01 0.00 0.10 -0.01 -0.01 22 1 0.01 -0.02 0.20 0.03 0.03 -0.02 0.05 0.05 -0.05 23 1 0.05 -0.05 0.04 -0.02 0.03 -0.02 -0.04 0.06 -0.02 24 1 0.07 -0.01 -0.11 -0.05 -0.02 0.02 -0.08 -0.03 0.03 25 8 0.05 0.05 0.08 0.06 0.00 0.01 0.10 0.00 -0.04 26 1 0.02 0.01 0.41 -0.03 0.04 0.06 -0.06 0.10 -0.18 27 1 -0.07 0.06 -0.40 -0.05 0.07 -0.17 -0.08 0.06 0.24 28 1 -0.01 -0.04 -0.04 -0.07 -0.02 0.07 -0.13 -0.00 -0.04 29 1 -0.00 -0.04 0.13 -0.04 -0.07 0.04 -0.07 -0.10 -0.06 30 1 -0.04 0.13 -0.32 -0.00 0.09 0.55 -0.02 0.32 -0.39 31 1 -0.11 -0.25 0.18 0.40 0.43 -0.20 -0.05 -0.14 0.17 32 1 0.15 0.31 0.24 -0.19 -0.22 -0.27 0.42 0.37 0.22 13 14 15 A A A Frequencies -- 318.1828 380.4262 414.1544 Red. masses -- 5.4339 3.7756 3.1403 Frc consts -- 0.3241 0.3219 0.3174 IR Inten -- 22.6842 3.2384 0.5835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.09 -0.01 -0.00 0.00 -0.01 -0.01 0.01 0.00 2 8 0.00 0.08 0.01 -0.00 0.01 -0.13 -0.02 -0.02 0.00 3 6 0.00 0.08 0.01 -0.00 -0.02 0.15 -0.02 -0.02 -0.01 4 6 0.09 0.05 0.00 -0.00 -0.01 0.07 -0.01 -0.02 0.01 5 6 0.13 -0.08 -0.01 -0.00 0.01 -0.08 -0.02 0.02 -0.01 6 6 0.08 -0.13 -0.01 -0.00 0.03 -0.20 0.01 0.03 0.01 7 6 0.00 -0.13 -0.01 -0.00 0.03 -0.22 -0.00 0.03 0.03 8 6 -0.05 0.00 0.00 0.00 -0.03 0.24 0.01 0.01 -0.02 9 1 -0.15 0.03 0.00 0.01 -0.04 0.38 0.04 -0.00 -0.04 10 1 -0.06 -0.20 -0.02 -0.00 0.04 -0.33 0.01 0.04 0.05 11 6 0.02 -0.00 0.00 0.01 -0.02 0.19 0.04 -0.02 -0.01 12 6 0.07 0.11 -0.00 0.00 -0.01 0.06 0.03 -0.05 0.00 13 6 0.06 0.05 0.02 0.01 -0.00 0.05 0.03 -0.04 -0.01 14 6 -0.10 -0.11 0.04 0.01 0.00 0.02 0.01 0.00 -0.03 15 6 -0.19 -0.02 -0.00 -0.00 -0.00 -0.03 -0.02 0.00 -0.20 16 6 -0.15 0.10 -0.01 0.00 0.00 0.00 0.02 0.06 0.21 17 6 -0.08 0.12 0.02 0.00 0.01 0.02 -0.05 0.02 -0.02 18 6 -0.02 -0.00 -0.01 -0.00 -0.01 -0.03 -0.06 -0.02 -0.18 19 6 -0.08 -0.11 0.00 -0.00 0.00 -0.00 -0.00 0.06 0.20 20 1 -0.05 -0.17 -0.00 -0.01 0.01 -0.00 0.01 0.15 0.49 21 1 0.09 -0.00 -0.03 -0.01 -0.01 -0.06 -0.08 -0.05 -0.37 22 1 -0.04 0.19 0.04 0.01 0.01 0.06 -0.05 0.01 -0.04 23 1 -0.19 0.16 -0.02 0.00 0.00 0.01 0.06 0.08 0.45 24 1 -0.32 -0.03 0.01 -0.01 -0.01 -0.07 -0.06 -0.04 -0.40 25 8 0.30 0.05 -0.03 -0.00 0.00 -0.05 0.06 -0.04 0.01 26 1 0.12 0.11 -0.02 0.01 0.03 -0.30 0.03 -0.05 -0.00 27 1 -0.11 0.00 0.03 0.01 -0.07 0.58 0.09 -0.02 -0.04 28 1 0.23 -0.10 -0.01 -0.01 0.01 -0.06 -0.05 0.02 -0.03 29 1 0.14 0.11 0.01 -0.00 -0.01 0.04 -0.02 -0.03 0.03 30 1 -0.02 -0.24 -0.02 -0.00 -0.01 0.13 -0.03 0.04 0.01 31 1 -0.23 -0.09 -0.01 0.12 0.03 -0.03 0.01 0.02 -0.00 32 1 -0.24 -0.10 -0.01 -0.11 -0.02 -0.03 0.01 0.01 -0.00 16 17 18 A A A Frequencies -- 418.6433 428.5105 446.5783 Red. masses -- 5.3980 3.0610 4.4898 Frc consts -- 0.5574 0.3312 0.5276 IR Inten -- 11.0907 0.6065 17.3270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 -0.00 0.00 -0.01 -0.19 0.05 0.01 2 8 -0.09 -0.05 -0.01 -0.00 0.00 -0.02 -0.14 0.03 0.02 3 6 -0.05 -0.08 0.01 -0.00 -0.01 0.03 -0.03 -0.11 -0.05 4 6 -0.02 -0.08 -0.00 0.00 -0.03 0.24 0.05 -0.12 -0.05 5 6 -0.04 0.03 -0.01 -0.00 0.03 -0.24 0.03 -0.01 0.05 6 6 0.04 0.10 0.01 0.00 0.01 -0.06 0.11 0.09 0.02 7 6 0.00 0.12 -0.01 0.00 -0.01 0.16 0.08 0.10 0.02 8 6 0.02 0.01 0.01 -0.00 0.02 -0.17 0.08 -0.02 -0.00 9 1 0.16 -0.02 0.00 0.00 0.03 -0.29 0.26 -0.06 0.02 10 1 0.02 0.13 -0.03 0.01 -0.04 0.43 0.10 0.11 0.05 11 6 0.14 -0.06 0.01 0.01 -0.01 0.07 0.14 0.04 -0.04 12 6 0.09 -0.16 0.04 0.01 -0.00 0.01 0.09 -0.03 -0.06 13 6 0.11 -0.14 -0.06 0.00 0.00 0.03 0.03 0.01 0.10 14 6 0.06 0.02 -0.11 0.00 0.00 0.02 0.02 0.02 0.22 15 6 0.03 0.15 0.13 0.00 0.00 0.01 -0.03 -0.02 -0.06 16 6 -0.04 0.07 -0.05 -0.00 -0.00 -0.03 -0.04 -0.01 -0.10 17 6 -0.17 0.05 -0.08 0.00 0.00 0.02 0.01 0.04 0.16 18 6 -0.13 0.08 0.15 0.00 -0.00 0.00 -0.01 -0.04 -0.10 19 6 -0.10 0.07 -0.06 -0.00 -0.01 -0.02 -0.01 -0.04 -0.05 20 1 -0.16 0.16 -0.11 -0.01 -0.01 -0.06 -0.02 -0.08 -0.21 21 1 -0.09 0.11 0.32 0.00 -0.00 -0.00 -0.01 -0.07 -0.26 22 1 -0.20 -0.00 -0.17 0.00 0.01 0.04 0.04 0.08 0.33 23 1 0.01 -0.03 -0.08 -0.01 -0.01 -0.06 -0.06 -0.04 -0.27 24 1 0.01 0.18 0.33 -0.00 0.00 0.00 -0.07 -0.05 -0.23 25 8 0.19 -0.15 0.01 -0.00 0.00 -0.02 -0.11 0.02 -0.04 26 1 0.04 -0.16 0.07 0.01 0.02 -0.17 0.07 -0.02 -0.09 27 1 0.28 -0.06 -0.05 0.01 -0.02 0.19 0.22 0.03 -0.00 28 1 -0.15 0.06 -0.01 -0.01 0.06 -0.48 -0.10 0.01 0.10 29 1 -0.04 -0.09 -0.02 0.00 -0.05 0.45 0.04 -0.14 -0.05 30 1 -0.10 0.10 0.02 -0.00 -0.01 0.09 -0.16 0.01 -0.01 31 1 0.01 0.04 0.00 0.04 0.06 -0.04 -0.22 0.04 0.01 32 1 -0.01 0.04 0.00 -0.04 -0.04 -0.05 -0.20 0.05 0.01 19 20 21 A A A Frequencies -- 459.1815 521.5749 533.5973 Red. masses -- 4.4993 4.7165 2.4651 Frc consts -- 0.5589 0.7560 0.4135 IR Inten -- 0.3796 7.1517 14.0895 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 -0.00 0.05 0.00 -0.00 -0.01 0.00 -0.01 2 8 0.07 -0.12 0.00 -0.06 -0.13 -0.04 0.01 0.03 -0.06 3 6 -0.03 0.07 -0.02 -0.08 -0.02 0.09 0.02 -0.03 0.23 4 6 -0.10 0.10 -0.01 -0.03 0.01 0.00 0.00 -0.00 -0.01 5 6 -0.07 0.05 0.05 0.00 0.04 -0.04 -0.00 0.01 -0.08 6 6 -0.09 -0.01 -0.00 0.05 0.05 0.08 -0.01 -0.03 0.21 7 6 -0.12 0.01 0.02 -0.05 0.10 -0.02 0.01 -0.01 -0.06 8 6 -0.10 0.06 0.01 -0.04 0.07 0.01 0.01 -0.01 -0.02 9 1 -0.18 0.07 0.04 0.02 0.08 -0.15 -0.01 0.04 -0.43 10 1 -0.12 0.00 0.04 -0.07 0.09 -0.18 0.01 0.05 -0.46 11 6 -0.01 -0.15 -0.05 0.14 -0.14 -0.00 -0.02 0.02 -0.01 12 6 0.05 -0.08 -0.04 0.19 -0.05 0.00 -0.03 0.01 -0.05 13 6 0.05 0.00 0.10 0.02 0.18 -0.05 -0.00 -0.03 -0.03 14 6 0.05 0.05 0.20 -0.09 -0.07 -0.10 0.02 0.02 0.06 15 6 0.01 0.03 -0.04 -0.10 -0.10 0.02 0.02 0.02 -0.00 16 6 -0.02 0.00 -0.11 -0.06 -0.01 0.06 0.01 -0.00 -0.03 17 6 -0.03 0.05 0.15 0.04 -0.02 -0.07 -0.00 0.01 0.04 18 6 -0.05 -0.00 -0.09 0.07 -0.03 0.05 -0.01 0.00 -0.03 19 6 -0.03 0.01 -0.06 0.01 -0.10 0.00 -0.00 0.02 0.01 20 1 -0.06 0.00 -0.21 0.09 -0.19 0.12 -0.02 0.02 -0.04 21 1 -0.07 -0.03 -0.24 0.12 -0.01 0.16 -0.03 -0.01 -0.09 22 1 -0.02 0.06 0.30 0.07 0.04 -0.11 -0.01 0.00 0.05 23 1 -0.02 -0.06 -0.28 -0.10 0.10 0.16 0.01 -0.03 -0.09 24 1 -0.02 0.00 -0.19 -0.12 -0.08 0.13 0.02 0.01 -0.06 25 8 0.12 0.01 -0.04 -0.09 0.20 0.03 0.02 -0.03 0.01 26 1 0.15 -0.08 -0.08 0.42 -0.06 0.09 -0.07 -0.01 0.14 27 1 0.03 -0.16 -0.02 0.23 -0.14 -0.10 -0.04 0.04 -0.16 28 1 -0.03 0.04 0.09 -0.06 0.07 -0.18 0.00 0.05 -0.46 29 1 -0.09 0.11 0.00 0.01 0.06 -0.13 -0.01 0.03 -0.40 30 1 0.09 0.12 -0.00 -0.07 0.16 0.02 0.01 -0.03 0.00 31 1 0.30 -0.03 -0.01 0.18 -0.00 -0.00 0.00 -0.02 0.01 32 1 0.33 -0.02 0.00 0.15 0.01 0.01 -0.07 0.02 0.01 22 23 24 A A A Frequencies -- 564.5059 631.0069 650.9295 Red. masses -- 4.8291 6.4148 6.9035 Frc consts -- 0.9067 1.5049 1.7234 IR Inten -- 96.4825 1.3244 10.4999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 -0.00 -0.00 -0.00 -0.06 0.06 0.01 2 8 0.10 0.21 0.02 -0.00 -0.01 -0.00 0.01 0.06 0.01 3 6 0.16 -0.07 -0.02 -0.00 -0.00 -0.00 -0.01 0.09 0.01 4 6 0.00 -0.06 -0.01 0.01 -0.00 0.00 -0.34 0.08 0.01 5 6 -0.11 0.17 0.02 0.01 0.01 0.00 -0.23 -0.25 -0.03 6 6 -0.17 0.06 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.01 7 6 -0.02 0.03 0.00 -0.01 0.01 0.00 0.35 -0.09 -0.01 8 6 0.08 -0.20 -0.02 -0.00 -0.00 0.00 0.25 0.24 0.03 9 1 0.13 -0.21 -0.01 0.00 -0.00 0.00 0.16 0.26 0.03 10 1 0.16 0.23 0.04 -0.01 0.00 0.00 0.32 -0.12 -0.02 11 6 -0.08 -0.23 -0.02 0.00 -0.01 0.00 -0.01 -0.10 -0.01 12 6 0.02 -0.10 0.00 -0.01 -0.01 0.01 0.03 -0.07 -0.00 13 6 -0.03 0.09 0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 14 6 -0.05 0.01 -0.01 -0.08 -0.11 0.04 -0.02 0.01 -0.00 15 6 -0.02 -0.03 0.01 0.10 -0.30 0.04 -0.01 -0.02 0.01 16 6 -0.01 -0.02 0.01 0.33 0.07 -0.06 -0.01 -0.01 -0.00 17 6 0.04 -0.02 -0.01 0.08 0.12 -0.03 0.02 -0.01 0.00 18 6 0.02 0.02 -0.00 -0.11 0.33 -0.05 0.00 0.02 -0.01 19 6 0.01 0.01 -0.01 -0.30 -0.06 0.05 -0.00 0.01 -0.01 20 1 0.05 -0.04 0.02 -0.20 -0.22 0.07 0.02 -0.01 0.02 21 1 -0.00 0.02 0.03 0.05 0.34 -0.07 -0.01 0.02 0.01 22 1 0.04 -0.01 0.00 -0.12 -0.24 0.08 0.02 -0.01 0.02 23 1 -0.03 0.02 0.02 0.24 0.23 -0.07 -0.02 0.01 0.00 24 1 0.01 -0.03 0.03 -0.05 -0.30 0.07 0.00 -0.02 0.02 25 8 0.10 0.09 0.00 -0.02 -0.00 0.01 0.03 0.02 0.00 26 1 0.27 -0.10 -0.00 -0.03 -0.01 0.01 0.14 -0.07 -0.01 27 1 0.01 -0.23 -0.03 0.01 -0.01 -0.01 0.04 -0.10 -0.02 28 1 -0.15 0.17 0.04 0.01 0.01 0.00 -0.14 -0.27 -0.03 29 1 -0.20 -0.28 -0.01 0.01 -0.00 0.00 -0.28 0.14 0.02 30 1 0.12 -0.25 -0.03 -0.01 0.01 0.00 -0.01 -0.00 -0.00 31 1 -0.26 -0.00 0.01 0.00 0.00 -0.00 -0.09 0.05 0.01 32 1 -0.26 -0.00 -0.00 0.00 -0.00 0.00 -0.09 0.05 0.00 25 26 27 A A A Frequencies -- 670.1125 691.8612 708.5815 Red. masses -- 6.4895 4.1775 1.6991 Frc consts -- 1.7169 1.1782 0.5026 IR Inten -- 37.0391 1.4090 45.9170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.08 -0.11 -0.01 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 3 6 -0.05 -0.01 -0.03 -0.00 -0.01 0.12 -0.00 -0.01 0.07 4 6 0.11 -0.00 0.01 0.02 0.01 -0.06 0.00 0.00 -0.04 5 6 0.12 0.01 -0.02 0.02 -0.01 0.08 0.01 -0.00 0.05 6 6 0.05 0.01 0.00 0.00 0.01 -0.05 0.00 0.01 -0.05 7 6 0.04 0.05 -0.01 0.01 -0.00 0.07 0.00 -0.00 0.04 8 6 0.03 0.07 0.02 0.01 0.02 -0.06 0.00 0.01 -0.04 9 1 0.11 0.05 0.07 0.02 0.04 -0.25 0.00 0.02 -0.14 10 1 0.01 0.02 0.01 0.01 0.00 0.03 0.00 -0.00 0.04 11 6 -0.03 -0.04 0.03 -0.01 0.00 -0.09 -0.00 0.01 -0.04 12 6 -0.13 -0.12 -0.00 -0.03 -0.02 -0.02 -0.00 0.00 0.01 13 6 -0.19 -0.01 -0.07 -0.03 -0.02 0.30 -0.00 -0.01 0.09 14 6 -0.21 0.14 0.01 -0.02 0.04 0.07 -0.01 -0.01 -0.10 15 6 -0.11 -0.09 0.08 -0.03 -0.03 -0.15 0.01 0.01 0.05 16 6 -0.11 -0.16 0.00 0.01 -0.00 0.15 -0.01 -0.02 -0.10 17 6 0.23 -0.13 0.05 0.02 -0.06 -0.16 0.01 0.00 0.03 18 6 0.05 0.18 -0.09 0.02 0.08 0.14 -0.01 -0.02 -0.10 19 6 0.07 0.24 0.00 -0.01 0.03 -0.17 0.01 0.01 0.03 20 1 0.16 0.07 -0.04 -0.00 0.01 -0.21 0.05 0.11 0.46 21 1 -0.27 0.16 -0.17 -0.03 0.11 0.32 0.03 0.06 0.27 22 1 0.22 -0.14 0.02 -0.00 -0.09 -0.26 0.07 0.09 0.51 23 1 -0.26 0.03 -0.15 0.01 0.06 0.31 0.03 0.05 0.25 24 1 0.15 -0.10 -0.03 0.02 -0.04 -0.19 0.05 0.08 0.44 25 8 0.18 -0.03 0.02 0.03 -0.02 -0.08 -0.00 -0.00 -0.03 26 1 -0.08 -0.13 0.11 -0.02 0.02 -0.38 0.01 0.02 -0.18 27 1 0.07 -0.04 -0.05 0.00 -0.03 0.19 -0.01 -0.01 0.09 28 1 0.13 0.01 0.01 0.03 0.00 -0.00 0.01 -0.00 0.03 29 1 0.18 0.07 0.09 0.03 0.05 -0.30 0.01 0.02 -0.16 30 1 -0.12 0.13 0.02 -0.02 0.02 -0.01 -0.00 0.01 -0.00 31 1 0.06 0.02 -0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 32 1 0.07 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 0.00 28 29 30 A A A Frequencies -- 734.9949 760.6406 801.3973 Red. masses -- 2.9686 5.3256 2.1062 Frc consts -- 0.9449 1.8154 0.7970 IR Inten -- 20.5445 6.1539 42.4836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.12 -0.05 -0.01 -0.00 0.00 -0.00 2 8 -0.00 -0.01 0.03 0.13 0.19 0.02 -0.00 0.00 -0.01 3 6 -0.00 0.02 -0.21 0.00 0.00 0.00 0.00 -0.01 0.07 4 6 0.01 -0.01 0.10 -0.13 -0.09 -0.01 0.00 0.01 -0.05 5 6 0.00 0.01 -0.11 -0.13 -0.16 -0.02 0.00 0.00 -0.02 6 6 0.00 -0.03 0.22 0.09 0.04 0.00 -0.00 0.01 -0.06 7 6 0.00 0.01 -0.11 -0.15 0.00 0.00 0.00 -0.00 0.01 8 6 0.00 -0.01 0.11 -0.14 -0.06 -0.01 -0.00 0.00 -0.03 9 1 0.01 -0.03 0.28 -0.21 -0.04 -0.00 -0.00 -0.00 0.01 10 1 -0.00 0.03 -0.25 -0.25 -0.11 -0.01 -0.00 -0.02 0.12 11 6 -0.01 0.00 -0.02 0.21 0.16 0.02 -0.00 -0.00 0.09 12 6 -0.01 0.00 -0.07 0.14 0.02 -0.00 -0.01 -0.01 -0.04 13 6 -0.00 -0.01 0.13 0.07 -0.06 -0.01 -0.00 0.01 -0.15 14 6 0.00 0.01 0.03 -0.06 0.04 0.01 0.02 0.03 0.18 15 6 -0.00 -0.00 -0.05 -0.09 -0.07 0.02 -0.01 -0.01 -0.05 16 6 0.00 -0.01 -0.01 -0.11 -0.08 0.03 -0.00 0.00 -0.00 17 6 -0.00 -0.02 -0.06 0.10 -0.05 -0.01 -0.02 -0.02 -0.09 18 6 -0.00 0.01 -0.01 0.01 0.12 -0.03 -0.00 -0.01 -0.01 19 6 -0.00 0.00 -0.06 0.01 0.10 -0.02 -0.01 -0.02 -0.07 20 1 0.03 0.07 0.23 0.06 0.04 0.01 0.02 0.01 0.09 21 1 0.03 0.09 0.39 -0.15 0.13 0.02 0.06 0.09 0.47 22 1 0.04 0.05 0.32 0.10 -0.04 0.02 0.05 0.08 0.42 23 1 0.05 0.06 0.37 -0.20 0.07 0.03 0.05 0.07 0.40 24 1 0.03 0.04 0.20 -0.01 -0.07 0.01 -0.00 -0.00 -0.03 25 8 0.00 -0.01 -0.03 -0.04 -0.07 -0.00 0.01 0.00 0.04 26 1 -0.01 -0.01 0.04 -0.00 0.02 0.01 -0.04 -0.06 0.39 27 1 -0.01 0.01 -0.08 0.27 0.16 0.02 0.01 0.02 -0.15 28 1 0.01 0.03 -0.26 -0.30 -0.12 -0.01 0.01 -0.03 0.28 29 1 0.01 -0.03 0.31 -0.16 -0.14 -0.02 0.01 -0.02 0.19 30 1 -0.01 0.00 0.00 0.27 -0.25 -0.03 -0.00 -0.00 0.01 31 1 -0.01 0.01 -0.00 -0.06 -0.05 -0.00 0.01 0.00 -0.00 32 1 0.02 -0.01 -0.01 -0.06 -0.05 -0.01 -0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 825.8897 836.1961 846.2510 Red. masses -- 1.2858 6.3643 1.7622 Frc consts -- 0.5167 2.6219 0.7435 IR Inten -- 2.4542 24.0626 76.6493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.09 0.04 0.01 -0.00 0.00 -0.00 2 8 0.00 0.00 -0.01 -0.07 -0.13 -0.01 -0.00 0.00 -0.03 3 6 0.00 -0.00 0.02 0.06 0.02 0.00 0.00 -0.02 0.14 4 6 -0.00 0.01 -0.09 -0.11 0.24 0.03 -0.00 0.01 -0.08 5 6 -0.00 0.01 -0.07 -0.03 0.28 0.03 -0.00 0.01 -0.04 6 6 0.00 -0.00 0.01 -0.07 -0.02 -0.00 0.00 -0.01 0.09 7 6 0.00 -0.01 0.06 0.12 -0.23 -0.03 -0.00 0.01 -0.09 8 6 0.00 -0.01 0.06 0.05 -0.23 -0.03 -0.00 0.01 -0.10 9 1 -0.00 0.05 -0.46 -0.16 -0.20 -0.02 0.01 -0.07 0.61 10 1 -0.00 0.04 -0.38 0.27 -0.08 -0.01 0.01 -0.06 0.51 11 6 0.00 -0.00 -0.00 0.07 0.05 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.01 0.18 0.15 0.02 0.00 0.01 -0.05 13 6 0.00 -0.00 0.04 0.16 -0.08 -0.03 0.00 -0.00 0.08 14 6 -0.00 -0.01 -0.03 0.01 -0.00 0.01 -0.01 -0.01 -0.05 15 6 0.00 0.00 0.01 -0.07 -0.05 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.11 -0.06 0.03 0.00 -0.00 -0.00 17 6 0.00 0.00 0.01 0.06 -0.03 -0.01 0.00 0.00 0.02 18 6 0.00 0.00 0.00 -0.01 0.11 -0.02 -0.00 0.00 0.01 19 6 0.00 0.00 0.01 0.00 0.07 -0.02 0.00 0.01 0.01 20 1 -0.00 0.00 -0.00 0.02 0.05 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.07 -0.13 0.12 0.02 -0.02 -0.02 -0.12 22 1 -0.01 -0.01 -0.06 0.07 -0.02 0.01 -0.02 -0.03 -0.11 23 1 -0.01 -0.01 -0.05 -0.18 0.06 0.01 -0.00 -0.01 -0.06 24 1 0.00 0.00 0.02 -0.06 -0.06 -0.01 0.01 0.01 0.06 25 8 -0.00 -0.00 -0.01 -0.08 -0.10 0.00 -0.00 -0.00 -0.02 26 1 0.01 0.00 -0.02 0.14 0.15 0.01 0.01 -0.01 0.14 27 1 -0.00 0.00 -0.01 -0.04 0.06 0.01 -0.00 0.01 -0.12 28 1 0.00 -0.05 0.44 0.18 0.25 0.03 0.00 -0.03 0.26 29 1 0.01 -0.07 0.64 -0.23 0.12 0.02 0.00 -0.05 0.40 30 1 0.00 -0.00 0.03 -0.21 0.20 0.03 -0.00 -0.00 0.02 31 1 0.00 0.01 -0.00 0.04 0.05 0.00 0.00 0.01 -0.01 32 1 -0.00 -0.01 -0.01 0.04 0.05 0.01 -0.01 -0.00 -0.01 34 35 36 A A A Frequencies -- 865.2352 886.0104 908.6220 Red. masses -- 1.2537 1.9822 4.3633 Frc consts -- 0.5530 0.9168 2.1224 IR Inten -- 1.0443 4.0550 3.6280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.01 4 6 -0.00 0.00 0.00 -0.01 0.00 0.04 0.10 -0.10 -0.01 5 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.05 -0.01 6 6 0.00 0.00 -0.01 0.00 0.01 -0.09 -0.08 -0.06 -0.02 7 6 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.03 0.15 0.02 8 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.04 0.17 0.02 9 1 -0.00 0.00 -0.02 -0.01 0.01 -0.14 0.24 0.14 -0.00 10 1 0.00 -0.00 -0.01 -0.00 -0.01 -0.07 0.01 0.21 0.02 11 6 0.00 -0.00 0.01 0.01 -0.01 0.13 -0.16 -0.19 -0.00 12 6 0.00 -0.00 -0.01 -0.00 0.01 -0.19 0.12 0.24 -0.00 13 6 0.00 0.00 0.00 -0.01 -0.00 0.12 0.16 -0.07 -0.01 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.06 -0.03 0.00 15 6 -0.01 -0.01 -0.07 0.01 0.00 -0.00 -0.04 -0.03 0.01 16 6 -0.01 -0.01 -0.07 0.01 0.00 0.01 -0.09 -0.04 0.02 17 6 -0.00 -0.00 -0.01 -0.00 0.01 0.03 0.03 -0.02 -0.00 18 6 0.01 0.01 0.06 -0.00 0.00 0.00 -0.01 0.10 -0.02 19 6 0.01 0.02 0.08 0.00 0.00 -0.01 0.00 0.05 -0.01 20 1 -0.06 -0.11 -0.52 0.04 0.01 0.13 0.01 0.05 -0.01 21 1 -0.06 -0.08 -0.43 -0.02 -0.01 -0.06 -0.10 0.10 -0.00 22 1 0.01 0.01 0.08 -0.03 -0.04 -0.16 0.03 -0.02 0.00 23 1 0.06 0.09 0.53 0.00 -0.03 -0.12 -0.14 0.03 0.01 24 1 0.04 0.07 0.44 0.01 0.02 0.07 -0.06 -0.03 0.01 25 8 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.11 -0.00 26 1 -0.01 -0.01 0.06 -0.01 -0.11 0.84 0.25 0.22 0.15 27 1 0.00 -0.00 0.00 0.03 0.02 -0.14 -0.59 -0.15 -0.02 28 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.05 0.01 29 1 -0.00 0.00 -0.03 -0.01 0.04 -0.28 0.13 -0.07 -0.04 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.04 -0.01 31 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 37 38 39 A A A Frequencies -- 951.3932 958.9484 966.7658 Red. masses -- 1.4217 1.3076 1.2988 Frc consts -- 0.7582 0.7084 0.7152 IR Inten -- 0.9615 0.9402 0.3739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -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 -0.01 -0.00 0.00 -0.01 4 6 0.00 -0.00 0.00 0.00 -0.01 0.09 -0.00 0.00 -0.01 5 6 0.00 -0.00 -0.00 -0.00 0.01 -0.13 0.00 -0.00 0.01 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.00 0.01 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.12 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.10 9 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.07 -0.64 10 1 0.00 -0.00 0.02 0.00 -0.00 0.04 0.01 -0.08 0.73 11 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.00 13 6 0.01 0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.01 0.01 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.01 0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 18 6 0.01 0.01 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.02 -0.02 -0.11 -0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.06 0.15 0.60 -0.01 -0.00 -0.03 -0.00 -0.00 -0.01 21 1 -0.04 -0.05 -0.22 0.00 -0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.10 -0.54 0.01 0.01 0.03 0.00 0.00 0.01 23 1 0.01 0.04 0.17 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 24 1 0.02 0.07 0.41 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 25 8 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.09 0.00 0.02 -0.16 0.00 0.00 -0.02 27 1 -0.00 0.01 -0.04 0.00 0.01 -0.13 0.00 0.01 -0.08 28 1 0.00 -0.01 0.03 0.01 -0.09 0.79 0.00 0.00 -0.03 29 1 0.00 0.00 -0.02 -0.01 0.06 -0.54 0.00 -0.00 0.02 30 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 31 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 987.0451 1013.4641 1016.0915 Red. masses -- 1.3601 1.2844 5.8938 Frc consts -- 0.7807 0.7773 3.5852 IR Inten -- 0.9425 0.3391 14.9173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 12 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.00 13 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.03 -0.00 0.00 14 6 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 15 6 -0.02 -0.02 -0.10 0.01 0.03 0.06 0.01 0.38 -0.08 16 6 0.01 0.01 0.06 -0.01 -0.02 -0.09 -0.06 -0.05 0.03 17 6 0.00 0.01 0.05 0.01 0.01 0.08 0.30 -0.17 -0.02 18 6 -0.01 -0.02 -0.10 -0.01 -0.01 -0.06 0.01 0.08 -0.01 19 6 0.02 0.02 0.06 -0.01 -0.01 0.03 -0.32 -0.21 0.08 20 1 -0.03 -0.07 -0.35 -0.02 -0.07 -0.19 -0.26 -0.34 0.07 21 1 0.05 0.11 0.55 0.06 0.08 0.39 0.07 0.06 -0.05 22 1 -0.04 -0.06 -0.28 -0.06 -0.10 -0.51 0.32 -0.16 0.05 23 1 -0.04 -0.06 -0.33 0.07 0.09 0.56 -0.03 -0.11 -0.08 24 1 0.02 0.09 0.57 -0.00 -0.06 -0.41 0.11 0.41 0.02 25 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 26 1 -0.02 -0.00 -0.01 0.01 0.00 0.03 -0.08 -0.01 -0.03 27 1 0.00 -0.00 0.01 -0.00 -0.01 0.05 0.02 0.01 -0.10 28 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.02 29 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 30 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1024.6371 1039.1079 1044.1799 Red. masses -- 2.8288 1.2043 3.9819 Frc consts -- 1.7498 0.7661 2.5579 IR Inten -- 6.2709 27.4041 226.9172 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 2 8 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 3 6 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.00 4 6 0.08 -0.19 -0.02 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 5 6 -0.03 0.19 0.02 -0.00 0.00 -0.02 -0.01 0.04 0.00 6 6 -0.03 0.00 0.00 0.00 -0.00 0.03 0.05 -0.00 0.00 7 6 0.10 -0.18 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.00 8 6 -0.04 0.19 0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 9 1 -0.43 0.28 0.03 0.00 0.00 -0.04 -0.02 0.01 -0.00 10 1 -0.11 -0.41 -0.04 -0.00 -0.01 0.07 0.00 -0.03 0.00 11 6 0.00 0.02 0.00 0.00 0.01 -0.12 0.04 -0.05 -0.01 12 6 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.13 0.14 0.01 13 6 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.19 -0.04 -0.01 14 6 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.16 0.05 0.03 15 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.05 0.07 -0.01 16 6 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.21 0.16 -0.06 17 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.10 -0.10 0.00 18 6 0.00 0.01 -0.00 0.00 0.01 0.00 -0.05 -0.19 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.05 -0.01 20 1 -0.00 0.00 -0.01 0.03 -0.04 0.06 -0.05 0.11 -0.02 21 1 0.01 0.01 0.00 0.01 0.01 -0.03 -0.36 -0.20 0.09 22 1 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.04 -0.23 0.04 23 1 -0.02 0.00 0.01 0.01 -0.03 -0.02 0.16 0.28 -0.06 24 1 0.00 -0.01 -0.01 0.02 0.02 0.03 -0.32 0.08 0.04 25 8 -0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.10 -0.00 26 1 -0.05 -0.02 -0.00 -0.02 -0.06 0.44 0.45 0.15 0.05 27 1 0.07 0.01 -0.00 -0.01 -0.09 0.86 -0.06 -0.05 0.06 28 1 -0.32 0.24 0.03 -0.00 -0.01 0.12 -0.09 0.06 0.01 29 1 -0.14 -0.44 -0.05 -0.00 0.00 -0.04 -0.06 -0.05 -0.01 30 1 0.05 -0.04 -0.01 -0.00 0.00 -0.00 0.03 -0.02 -0.00 31 1 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 32 1 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 46 47 48 A A A Frequencies -- 1057.0556 1064.4787 1115.2682 Red. masses -- 5.7796 2.1299 1.6121 Frc consts -- 3.8049 1.4219 1.1814 IR Inten -- 101.0118 170.6964 2.8751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.25 0.03 0.04 -0.03 -0.00 0.00 0.00 0.00 2 8 0.29 -0.24 -0.03 -0.04 0.03 0.00 0.00 0.00 0.00 3 6 0.20 0.04 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 4 6 0.02 -0.04 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 5 6 -0.04 -0.06 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.00 7 6 -0.13 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 8 6 -0.03 0.07 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 9 1 -0.33 0.15 0.02 0.07 -0.02 -0.00 0.04 -0.00 -0.00 10 1 -0.26 -0.11 -0.01 0.03 0.03 0.01 -0.02 -0.02 -0.00 11 6 0.02 0.03 0.00 -0.02 0.02 -0.01 0.01 -0.02 -0.00 12 6 -0.00 -0.03 -0.00 -0.07 -0.08 -0.01 0.02 0.03 -0.00 13 6 0.03 0.00 0.00 0.15 0.02 0.01 -0.02 -0.01 0.00 14 6 0.01 0.00 -0.00 0.09 -0.02 -0.02 -0.04 0.08 -0.00 15 6 -0.02 -0.01 0.01 -0.06 -0.06 0.03 0.07 -0.07 -0.00 16 6 0.02 0.04 -0.01 0.00 0.08 -0.02 -0.05 -0.01 0.01 17 6 0.05 -0.02 -0.00 0.12 -0.04 -0.01 0.03 0.07 -0.02 18 6 -0.02 -0.05 0.01 -0.06 -0.09 0.02 0.02 -0.10 0.02 19 6 -0.01 0.02 -0.00 -0.03 0.06 -0.00 -0.11 0.01 0.01 20 1 -0.08 0.13 -0.03 -0.23 0.36 -0.08 -0.27 0.23 -0.03 21 1 -0.14 -0.05 0.03 -0.34 -0.10 0.08 0.26 -0.11 -0.00 22 1 0.06 -0.01 -0.01 0.17 0.04 -0.03 0.25 0.46 -0.12 23 1 -0.05 0.17 -0.01 -0.21 0.44 -0.02 -0.17 0.18 -0.03 24 1 -0.15 -0.02 -0.01 -0.37 -0.08 -0.02 0.61 -0.06 -0.01 25 8 -0.00 0.02 0.00 -0.01 0.06 0.00 0.00 -0.03 -0.00 26 1 -0.12 -0.03 0.01 -0.35 -0.10 0.06 -0.00 0.03 0.04 27 1 0.03 0.02 0.02 -0.00 0.01 0.06 -0.04 -0.02 0.02 28 1 -0.11 -0.05 -0.00 0.07 -0.02 0.00 0.01 0.01 0.00 29 1 -0.11 -0.20 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.00 30 1 -0.21 0.13 0.02 0.02 -0.01 -0.00 0.01 -0.01 -0.00 31 1 -0.21 0.17 0.05 0.03 -0.02 -0.01 -0.01 -0.00 0.00 32 1 -0.21 0.17 -0.01 0.03 -0.02 0.00 -0.01 -0.00 -0.00 49 50 51 A A A Frequencies -- 1146.8718 1181.3498 1188.5897 Red. masses -- 1.3440 1.2683 1.1033 Frc consts -- 1.0416 1.0429 0.9184 IR Inten -- 24.0684 1.4600 22.7919 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.00 0.02 -0.13 -0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 -0.00 -0.00 3 6 -0.00 -0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.08 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.04 0.07 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.05 -0.05 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 7 6 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.04 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.57 -0.07 -0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.00 10 1 -0.39 -0.35 -0.04 0.00 0.00 0.01 -0.01 -0.02 -0.00 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 14 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 15 6 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.05 0.01 17 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.05 -0.01 18 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.03 0.00 0.00 19 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 20 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.03 0.00 21 1 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.36 -0.00 0.04 22 1 -0.03 -0.04 0.01 -0.00 -0.00 0.00 0.32 0.58 -0.14 23 1 0.02 -0.03 0.00 -0.00 0.00 -0.00 0.29 -0.48 0.06 24 1 -0.05 0.00 0.00 0.00 0.00 0.00 -0.29 -0.01 0.02 25 8 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 1 -0.16 -0.00 -0.01 0.00 0.00 -0.00 0.03 0.00 -0.00 27 1 -0.11 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 0.33 0.02 -0.00 0.00 0.00 -0.00 -0.03 0.01 0.00 29 1 -0.34 -0.26 -0.03 -0.00 -0.00 0.02 0.01 0.02 0.00 30 1 0.10 -0.08 -0.01 0.00 -0.03 0.28 0.00 -0.00 -0.00 31 1 -0.08 -0.00 0.02 0.48 -0.45 0.12 0.00 -0.00 0.00 32 1 -0.08 0.00 -0.02 -0.48 0.41 0.23 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 1203.2669 1210.1410 1216.4192 Red. masses -- 1.2344 1.1533 1.3863 Frc consts -- 1.0530 0.9951 1.2086 IR Inten -- 579.9967 8.8707 25.6222 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.02 0.01 0.00 0.07 0.12 0.01 2 8 -0.04 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.06 -0.01 3 6 0.04 0.00 -0.00 0.02 -0.00 -0.00 -0.06 -0.05 -0.00 4 6 -0.03 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 0.02 0.00 5 6 0.04 -0.02 -0.00 0.02 -0.01 -0.00 0.00 0.02 0.00 6 6 -0.06 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 7 6 0.00 0.04 0.00 0.01 0.03 0.00 0.03 -0.00 -0.00 8 6 -0.02 0.02 0.00 -0.02 0.00 0.00 -0.03 -0.00 -0.00 9 1 -0.29 0.08 0.01 -0.26 0.05 0.01 -0.08 0.00 0.00 10 1 0.20 0.25 0.03 0.15 0.18 0.02 0.09 0.06 0.01 11 6 0.01 0.03 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 12 6 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 13 6 0.03 0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 14 6 -0.04 0.02 0.00 0.01 0.00 -0.00 0.02 -0.01 -0.00 15 6 0.01 0.00 -0.00 -0.03 -0.00 0.01 0.01 -0.00 -0.00 16 6 0.01 0.02 -0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 17 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 18 6 -0.03 -0.01 0.01 0.05 -0.01 -0.01 -0.01 0.01 -0.00 19 6 0.02 -0.02 0.00 -0.04 0.04 -0.00 0.00 -0.01 0.00 20 1 0.18 -0.27 0.04 -0.25 0.37 -0.06 0.01 -0.02 0.00 21 1 -0.31 -0.01 0.04 0.52 -0.00 -0.06 -0.07 0.01 0.01 22 1 0.03 0.07 -0.02 -0.03 -0.07 0.02 0.00 0.01 -0.00 23 1 -0.03 0.08 -0.02 0.14 -0.25 0.03 -0.04 0.05 -0.00 24 1 0.22 0.01 -0.01 -0.38 -0.01 0.03 0.04 -0.00 -0.00 25 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 0.04 -0.01 -0.01 -0.03 0.01 0.02 0.03 0.00 -0.00 27 1 0.11 0.02 0.00 0.02 -0.01 0.01 0.01 -0.00 0.00 28 1 0.54 -0.11 -0.02 0.26 -0.05 -0.01 -0.02 0.02 0.00 29 1 -0.30 -0.33 -0.03 -0.18 -0.18 -0.02 0.15 0.19 0.02 30 1 0.02 -0.00 -0.00 0.05 -0.03 -0.00 0.53 -0.49 -0.06 31 1 -0.05 0.00 0.00 -0.05 -0.00 0.01 -0.40 -0.03 0.09 32 1 -0.05 -0.00 -0.00 -0.05 -0.00 -0.01 -0.41 -0.00 -0.08 55 56 57 A A A Frequencies -- 1238.3685 1247.3329 1301.8555 Red. masses -- 2.8419 1.6324 4.3190 Frc consts -- 2.5678 1.4964 4.3128 IR Inten -- 504.0236 9.2544 571.2201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.12 -0.04 -0.01 2 8 0.02 0.01 0.00 -0.02 0.00 0.00 -0.24 -0.04 -0.00 3 6 -0.02 0.00 0.00 0.04 -0.01 -0.00 0.36 0.03 -0.00 4 6 -0.05 -0.01 -0.00 -0.05 0.03 0.00 0.11 0.11 0.01 5 6 0.04 0.00 -0.00 0.00 0.02 0.00 -0.12 -0.07 -0.01 6 6 0.10 0.05 0.00 0.19 -0.01 -0.00 -0.04 -0.09 -0.01 7 6 0.01 0.00 0.00 0.03 0.06 0.01 -0.06 0.07 0.01 8 6 -0.02 -0.02 -0.00 -0.04 -0.04 -0.00 0.03 0.04 0.00 9 1 -0.16 0.00 0.00 -0.38 0.03 0.01 -0.04 0.07 0.01 10 1 -0.00 -0.01 -0.00 0.07 0.10 0.01 -0.41 -0.29 -0.03 11 6 -0.03 -0.02 -0.00 -0.00 -0.07 -0.01 0.04 0.04 0.00 12 6 -0.03 0.05 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 13 6 -0.21 0.02 -0.00 0.01 0.00 0.00 -0.06 0.01 -0.00 14 6 0.24 -0.14 0.00 -0.01 -0.01 0.00 0.04 -0.03 0.00 15 6 0.07 -0.02 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 16 6 -0.09 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 17 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.04 0.07 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 19 6 0.01 -0.02 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 20 1 -0.15 0.24 -0.04 0.05 -0.06 0.02 -0.04 0.06 -0.01 21 1 -0.27 0.07 0.02 -0.12 0.01 0.01 -0.02 0.01 0.00 22 1 0.04 0.05 -0.02 -0.01 -0.00 0.00 0.01 0.02 -0.00 23 1 -0.30 0.32 -0.02 -0.00 0.01 -0.00 -0.04 0.03 -0.00 24 1 -0.02 -0.03 -0.01 0.08 0.01 -0.01 -0.04 -0.00 0.00 25 8 0.01 0.00 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 26 1 0.54 0.06 0.03 -0.41 -0.01 -0.02 0.20 0.01 0.01 27 1 0.20 -0.04 0.01 -0.64 -0.03 -0.02 0.13 0.03 0.01 28 1 0.13 -0.01 -0.00 -0.32 0.09 0.01 -0.42 -0.03 0.00 29 1 -0.21 -0.18 -0.02 -0.20 -0.13 -0.01 -0.03 -0.05 -0.01 30 1 -0.07 0.06 0.01 -0.03 0.03 0.00 0.03 0.05 0.01 31 1 0.07 -0.00 -0.01 -0.00 -0.00 -0.00 -0.32 0.02 -0.01 32 1 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.32 0.02 0.02 58 59 60 A A A Frequencies -- 1332.0868 1337.9098 1351.9363 Red. masses -- 2.0794 1.8727 1.7688 Frc consts -- 2.1739 1.9750 1.9047 IR Inten -- 181.2186 21.7907 162.4385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.03 0.02 0.00 2 8 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.04 -0.00 3 6 0.03 0.01 0.00 0.00 0.04 0.00 -0.03 0.19 0.02 4 6 -0.05 -0.02 -0.00 -0.02 -0.01 -0.00 0.00 -0.02 -0.00 5 6 0.04 -0.04 -0.00 0.04 -0.02 -0.00 0.09 -0.04 -0.01 6 6 0.06 0.16 0.02 0.05 0.08 0.01 0.02 0.02 0.00 7 6 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.05 -0.07 -0.01 8 6 0.05 -0.05 -0.01 0.02 -0.03 -0.00 0.01 -0.03 -0.00 9 1 -0.34 0.03 0.01 -0.07 -0.01 -0.00 0.40 -0.11 -0.02 10 1 -0.34 -0.39 -0.04 -0.12 -0.13 -0.01 0.27 0.29 0.03 11 6 -0.07 -0.13 -0.02 -0.08 0.02 0.00 -0.02 -0.02 -0.00 12 6 -0.08 0.11 0.01 -0.04 -0.03 -0.01 -0.04 0.02 0.00 13 6 0.09 -0.00 -0.00 0.05 0.00 0.01 0.04 0.00 -0.00 14 6 -0.06 -0.02 0.01 0.05 0.18 -0.04 -0.03 -0.03 0.01 15 6 -0.01 0.01 -0.00 -0.02 -0.03 0.01 0.01 0.00 -0.00 16 6 0.01 0.02 -0.00 0.03 -0.07 0.01 -0.01 0.03 -0.00 17 6 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.01 -0.02 0.00 18 6 0.02 -0.00 -0.00 -0.07 -0.03 0.01 0.03 -0.00 -0.00 19 6 0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.01 0.02 -0.00 20 1 -0.03 0.06 -0.00 0.23 -0.43 0.05 -0.03 0.05 -0.01 21 1 -0.07 -0.00 0.01 0.36 -0.04 -0.04 -0.05 -0.00 0.01 22 1 -0.02 -0.04 0.01 0.05 0.08 -0.02 -0.00 -0.01 0.00 23 1 0.09 -0.12 0.01 -0.16 0.25 -0.02 0.05 -0.07 0.01 24 1 0.14 0.01 -0.01 -0.40 -0.04 0.04 0.06 0.00 -0.01 25 8 -0.01 -0.01 0.00 0.00 -0.03 -0.00 -0.01 0.00 0.00 26 1 -0.17 0.11 0.01 0.45 -0.03 -0.00 0.06 0.02 0.01 27 1 0.59 -0.18 -0.01 -0.15 0.03 -0.00 0.17 -0.03 0.00 28 1 0.13 -0.05 -0.01 -0.05 -0.00 0.00 -0.52 0.07 0.01 29 1 0.05 0.10 0.01 -0.08 -0.07 -0.01 -0.32 -0.38 -0.04 30 1 0.02 -0.01 -0.00 0.02 -0.01 -0.00 0.05 -0.01 -0.00 31 1 -0.03 0.00 -0.00 -0.04 -0.00 0.01 -0.11 -0.01 0.02 32 1 -0.03 0.00 0.00 -0.04 -0.00 -0.01 -0.11 -0.01 -0.02 61 62 63 A A A Frequencies -- 1362.0720 1370.3946 1391.3024 Red. masses -- 3.4859 1.7843 2.2850 Frc consts -- 3.8104 1.9742 2.6060 IR Inten -- 11.6433 7.3162 72.3064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 2 8 -0.01 0.00 0.00 0.03 0.01 0.00 0.03 0.01 0.00 3 6 0.00 0.00 0.00 -0.00 -0.07 -0.01 -0.00 -0.11 -0.01 4 6 -0.02 -0.02 -0.00 0.02 0.05 0.01 0.03 0.08 0.01 5 6 0.02 -0.01 -0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 6 6 -0.00 0.08 0.01 0.04 -0.11 -0.01 0.11 -0.10 -0.01 7 6 -0.00 -0.01 -0.00 0.03 0.03 0.00 0.05 0.05 0.01 8 6 0.04 -0.01 -0.00 -0.07 0.02 0.00 -0.10 0.01 0.00 9 1 -0.14 0.02 0.00 0.10 -0.01 -0.00 0.06 -0.02 -0.00 10 1 -0.16 -0.18 -0.02 0.14 0.15 0.02 0.03 0.02 0.00 11 6 -0.05 0.07 0.01 0.03 -0.06 -0.01 -0.10 0.06 0.01 12 6 0.02 -0.09 -0.01 -0.06 0.08 0.01 -0.10 -0.05 -0.01 13 6 0.05 -0.01 -0.00 -0.00 0.00 0.00 0.13 -0.00 -0.00 14 6 -0.09 -0.14 0.03 0.01 0.02 -0.00 -0.05 -0.02 0.01 15 6 0.19 -0.01 -0.02 0.09 -0.01 -0.01 -0.06 0.00 0.01 16 6 -0.09 0.14 -0.01 -0.02 0.01 0.00 0.00 0.03 -0.01 17 6 -0.09 -0.16 0.04 -0.05 -0.07 0.02 0.03 0.02 -0.01 18 6 0.17 -0.01 -0.02 0.03 -0.00 -0.00 0.01 -0.02 0.00 19 6 -0.11 0.17 -0.02 -0.05 0.05 -0.01 0.00 0.01 0.00 20 1 0.13 -0.22 0.02 0.22 -0.37 0.07 -0.12 0.18 -0.05 21 1 -0.02 -0.01 0.01 0.13 -0.00 -0.02 -0.05 -0.02 0.01 22 1 0.13 0.24 -0.06 0.10 0.20 -0.05 -0.06 -0.15 0.03 23 1 0.03 -0.06 0.01 -0.13 0.19 -0.02 0.16 -0.22 0.02 24 1 -0.21 -0.02 0.02 -0.37 -0.03 0.04 0.27 0.01 -0.03 25 8 -0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.00 26 1 0.43 -0.10 -0.00 -0.28 0.09 -0.01 0.74 -0.05 0.02 27 1 -0.51 0.10 0.01 0.55 -0.10 -0.01 0.21 0.04 0.02 28 1 0.17 -0.04 -0.01 -0.14 0.05 0.01 -0.12 0.05 0.01 29 1 0.06 0.07 0.01 -0.05 -0.02 -0.00 -0.13 -0.09 -0.01 30 1 0.01 -0.02 -0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 31 1 -0.00 0.00 -0.00 0.04 0.00 -0.00 0.06 -0.01 -0.00 32 1 -0.00 0.00 0.00 0.04 0.00 0.00 0.06 -0.01 -0.00 64 65 66 A A A Frequencies -- 1472.3284 1490.8232 1496.8198 Red. masses -- 3.0657 2.2358 1.2120 Frc consts -- 3.9155 2.9277 1.5999 IR Inten -- 150.2802 12.8003 59.4952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.01 0.00 0.00 -0.08 0.06 0.01 2 8 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.04 0.01 0.00 3 6 -0.07 0.08 0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 4 6 0.19 0.08 0.01 -0.01 0.00 0.00 0.03 0.04 0.00 5 6 -0.16 -0.09 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.00 6 6 -0.01 0.13 0.02 0.00 -0.01 -0.00 -0.02 -0.02 -0.00 7 6 0.18 0.03 0.00 -0.01 -0.00 0.00 -0.02 0.02 0.00 8 6 -0.18 -0.07 -0.01 0.01 0.00 0.00 0.05 -0.01 -0.00 9 1 0.31 -0.19 -0.02 -0.03 0.02 0.00 -0.12 0.03 0.00 10 1 -0.11 -0.32 -0.04 0.00 0.02 0.00 -0.07 -0.04 -0.00 11 6 -0.03 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 12 6 0.06 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 13 6 -0.02 -0.01 -0.00 0.04 -0.03 -0.01 -0.00 -0.00 0.00 14 6 -0.01 -0.01 0.00 -0.08 -0.13 0.03 0.00 0.01 -0.00 15 6 0.00 0.01 -0.00 -0.05 0.09 -0.01 0.00 -0.00 0.00 16 6 0.01 -0.01 0.00 0.13 -0.07 -0.00 -0.00 0.00 0.00 17 6 -0.01 -0.01 0.00 -0.05 -0.11 0.03 0.00 0.00 -0.00 18 6 -0.01 0.01 -0.00 -0.14 0.07 0.00 0.01 -0.00 -0.00 19 6 0.01 -0.00 -0.00 0.10 0.02 -0.01 -0.00 -0.00 0.00 20 1 0.00 0.01 0.00 0.01 0.19 -0.04 -0.00 -0.01 0.00 21 1 0.03 0.01 -0.01 0.46 0.08 -0.07 -0.02 -0.00 0.00 22 1 0.03 0.06 -0.01 0.31 0.54 -0.14 -0.01 -0.02 0.00 23 1 -0.03 0.06 -0.01 -0.14 0.39 -0.06 0.00 -0.01 0.00 24 1 -0.01 0.01 -0.00 0.15 0.11 -0.03 -0.01 -0.00 0.00 25 8 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 0.00 -0.00 26 1 -0.19 -0.01 -0.01 0.06 -0.01 -0.00 -0.01 -0.00 -0.00 27 1 -0.12 -0.02 -0.00 0.02 0.01 0.00 0.04 0.01 0.00 28 1 0.34 -0.20 -0.03 -0.04 0.01 0.00 -0.13 0.00 0.00 29 1 -0.27 -0.46 -0.05 -0.00 0.01 0.00 -0.12 -0.13 -0.01 30 1 -0.01 0.05 0.00 0.02 -0.03 -0.00 0.32 -0.46 -0.06 31 1 -0.02 -0.14 0.09 0.03 -0.00 0.00 0.47 -0.23 0.15 32 1 -0.02 -0.12 -0.12 0.03 -0.00 -0.00 0.47 -0.19 -0.21 67 68 69 A A A Frequencies -- 1514.1784 1524.8083 1538.8369 Red. masses -- 1.0464 1.0673 2.1544 Frc consts -- 1.4135 1.4620 3.0058 IR Inten -- 9.5246 70.4637 0.5752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 -0.03 -0.04 -0.01 -0.00 0.00 0.00 2 8 0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.01 0.02 0.00 0.00 0.01 0.00 4 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 0.06 -0.02 -0.00 0.02 -0.00 -0.00 10 1 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.01 -0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.13 -0.06 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.12 -0.05 0.02 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.15 -0.02 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.06 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.13 -0.03 0.02 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.11 -0.02 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.31 -0.39 0.05 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.45 -0.04 -0.05 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.12 -0.03 -0.01 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.29 -0.37 0.03 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.43 -0.05 -0.04 25 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.09 0.01 -0.01 27 1 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.01 -0.00 28 1 0.00 0.00 0.00 0.03 -0.02 -0.00 0.03 -0.01 -0.00 29 1 0.00 0.00 -0.02 -0.03 -0.04 -0.01 0.01 0.00 0.00 30 1 0.00 -0.08 0.72 0.22 -0.35 -0.03 0.01 -0.01 -0.00 31 1 -0.46 -0.17 0.06 0.13 0.54 -0.30 0.01 -0.00 0.00 32 1 0.46 0.13 0.07 0.16 0.46 0.42 0.01 -0.00 -0.00 70 71 72 A A A Frequencies -- 1560.9452 1606.2985 1623.3903 Red. masses -- 2.3732 5.7269 6.0575 Frc consts -- 3.4069 8.7061 9.4056 IR Inten -- 297.4940 785.9883 396.5018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 2 8 -0.05 -0.01 -0.00 0.01 -0.03 -0.00 0.02 0.02 0.00 3 6 0.17 0.05 0.00 -0.07 0.28 0.03 0.06 -0.19 -0.02 4 6 -0.05 -0.11 -0.01 -0.03 -0.19 -0.02 -0.03 0.12 0.01 5 6 -0.11 0.04 0.01 -0.09 0.11 0.01 0.17 -0.10 -0.01 6 6 0.13 0.07 0.01 -0.03 -0.22 -0.03 -0.15 0.16 0.02 7 6 -0.04 -0.11 -0.01 0.12 0.21 0.02 0.05 -0.08 -0.01 8 6 -0.12 0.06 0.01 0.03 -0.16 -0.02 -0.13 0.08 0.01 9 1 0.40 -0.04 -0.01 -0.11 -0.15 -0.02 0.17 0.02 0.00 10 1 0.31 0.27 0.03 -0.36 -0.32 -0.03 0.08 -0.06 -0.01 11 6 0.01 -0.04 -0.00 0.22 -0.03 -0.01 0.19 -0.06 -0.01 12 6 -0.06 0.01 0.00 -0.20 0.04 0.01 -0.14 0.03 0.00 13 6 0.02 0.01 -0.00 0.04 0.17 0.00 0.02 0.26 0.01 14 6 -0.01 0.00 0.00 0.01 0.00 -0.00 0.08 0.09 -0.03 15 6 0.00 0.00 -0.00 -0.04 0.00 0.00 -0.13 -0.03 0.02 16 6 0.00 -0.01 0.00 0.03 0.00 -0.00 0.06 0.07 -0.02 17 6 -0.00 0.00 0.00 -0.04 -0.04 0.01 -0.12 -0.17 0.05 18 6 0.00 0.00 -0.00 0.03 0.02 -0.01 0.11 0.08 -0.03 19 6 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.10 0.02 20 1 -0.01 0.02 -0.00 -0.06 0.07 -0.01 -0.16 0.13 -0.01 21 1 -0.01 0.00 0.00 -0.05 0.03 0.00 -0.15 0.09 0.00 22 1 -0.00 0.01 -0.00 0.03 0.09 -0.02 0.13 0.29 -0.07 23 1 -0.01 0.02 -0.00 -0.00 0.05 -0.01 0.08 0.07 -0.02 24 1 -0.01 0.00 0.00 0.04 0.01 -0.01 0.17 -0.02 -0.02 25 8 -0.00 -0.01 -0.00 -0.01 -0.11 -0.00 -0.01 -0.17 -0.01 26 1 0.05 0.02 0.00 0.31 0.05 0.02 0.09 0.04 0.02 27 1 -0.11 -0.03 -0.00 -0.21 -0.01 0.00 -0.38 -0.02 0.00 28 1 0.42 -0.05 -0.01 0.19 0.06 0.01 -0.31 -0.01 0.00 29 1 0.32 0.28 0.03 0.27 0.11 0.01 -0.18 -0.02 -0.00 30 1 0.09 -0.14 -0.02 0.06 -0.07 -0.01 -0.04 0.03 0.00 31 1 0.17 -0.17 0.10 0.03 -0.03 0.03 0.02 -0.04 0.02 32 1 0.17 -0.14 -0.14 0.03 -0.02 -0.04 0.02 -0.04 -0.03 73 74 75 A A A Frequencies -- 1636.4377 1654.0900 1667.3116 Red. masses -- 5.4599 5.4383 5.8966 Frc consts -- 8.6146 8.7666 9.6579 IR Inten -- 368.3633 152.8996 15.4109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.00 2 8 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 -0.07 -0.01 0.04 -0.00 -0.00 -0.17 -0.05 -0.00 4 6 -0.04 0.03 0.00 -0.05 -0.02 -0.00 0.22 0.13 0.01 5 6 0.11 -0.04 -0.01 0.07 -0.01 -0.00 -0.26 -0.02 0.00 6 6 -0.12 0.06 0.01 -0.05 0.01 0.00 0.12 0.05 0.01 7 6 0.07 -0.00 -0.00 0.06 0.03 0.00 -0.23 -0.15 -0.02 8 6 -0.10 0.02 0.00 -0.07 -0.00 0.00 0.28 0.03 0.00 9 1 0.12 -0.02 -0.00 0.07 -0.03 -0.00 -0.28 0.16 0.02 10 1 -0.02 -0.12 -0.01 -0.04 -0.08 -0.01 0.15 0.28 0.03 11 6 0.17 -0.05 -0.01 0.04 -0.01 -0.00 0.15 -0.06 -0.01 12 6 -0.13 0.03 0.01 -0.03 0.01 0.00 -0.16 0.03 0.01 13 6 0.04 0.08 -0.00 0.02 -0.03 -0.00 0.05 0.13 0.00 14 6 -0.10 -0.22 0.05 -0.15 0.11 -0.00 -0.05 -0.02 0.01 15 6 0.13 0.09 -0.03 0.28 -0.08 -0.02 0.07 0.00 -0.01 16 6 -0.03 -0.18 0.04 -0.21 0.20 -0.01 -0.04 0.02 0.00 17 6 0.14 0.26 -0.07 0.12 -0.08 -0.00 0.03 0.01 -0.01 18 6 -0.12 -0.13 0.04 -0.26 0.07 0.02 -0.06 0.00 0.01 19 6 -0.02 0.19 -0.03 0.20 -0.21 0.02 0.04 -0.02 -0.00 20 1 0.24 -0.20 0.02 -0.16 0.36 -0.06 -0.01 0.07 -0.02 21 1 0.15 -0.15 0.01 0.31 0.09 -0.06 0.08 0.00 -0.01 22 1 -0.21 -0.37 0.09 0.14 -0.07 -0.00 0.01 -0.04 0.01 23 1 -0.19 0.06 0.01 0.12 -0.34 0.05 -0.01 -0.04 0.01 24 1 -0.19 0.09 0.00 -0.34 -0.11 0.06 -0.09 0.00 0.01 25 8 -0.01 -0.04 0.00 -0.00 0.01 0.00 -0.01 -0.08 -0.00 26 1 0.13 0.05 -0.00 0.08 0.01 0.01 0.15 0.05 0.01 27 1 -0.29 -0.02 -0.00 -0.07 -0.00 0.00 -0.21 -0.04 -0.00 28 1 -0.19 0.01 0.00 -0.09 0.02 0.00 0.32 -0.13 -0.02 29 1 -0.05 0.03 0.00 0.02 0.05 0.01 -0.15 -0.28 -0.03 30 1 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.06 0.01 31 1 0.03 -0.03 0.02 0.02 -0.02 0.01 -0.09 0.07 -0.05 32 1 0.03 -0.03 -0.03 0.02 -0.02 -0.02 -0.08 0.05 0.06 76 77 78 A A A Frequencies -- 1718.1810 3046.1374 3113.2199 Red. masses -- 7.3971 1.0331 1.1077 Frc consts -- 12.8662 5.6478 6.3257 IR Inten -- 266.3040 97.7631 44.8116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.00 0.01 -0.09 2 8 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.09 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.02 0.05 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.29 0.10 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.26 -0.13 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.49 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 -0.06 -0.09 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.07 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.03 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.06 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 0.04 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.03 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 21 1 0.06 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.01 -0.05 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 23 1 -0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.09 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 8 -0.01 -0.30 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.49 -0.16 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 0.39 0.08 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 29 1 0.04 0.04 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 30 1 0.00 -0.00 -0.00 -0.27 -0.20 -0.02 0.00 0.00 -0.02 31 1 0.00 -0.00 0.00 0.01 0.31 0.59 0.02 0.34 0.61 32 1 0.00 -0.00 -0.00 -0.00 0.43 -0.50 -0.01 -0.47 0.52 79 80 81 A A A Frequencies -- 3170.1000 3173.1433 3190.5791 Red. masses -- 1.0877 1.1021 1.0858 Frc consts -- 6.4402 6.5379 6.5122 IR Inten -- 5.2292 31.3848 0.7508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.06 -0.07 -0.01 -0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.01 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 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 11 6 -0.00 -0.08 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.02 -0.01 17 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.03 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.01 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.08 0.03 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.48 -0.09 22 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.57 -0.32 -0.01 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.46 -0.27 0.11 24 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.12 -0.02 25 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 26 1 -0.00 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.04 0.00 27 1 0.07 0.98 0.11 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.02 -0.09 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 29 1 -0.01 0.01 0.00 0.03 -0.02 -0.00 0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 0.75 0.57 0.06 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.00 0.09 0.20 0.00 -0.00 -0.00 32 1 -0.00 0.00 -0.00 -0.01 0.14 -0.18 0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 3192.6561 3199.4150 3202.4368 Red. masses -- 1.0898 1.0893 1.0878 Frc consts -- 6.5447 6.5693 6.5730 IR Inten -- 15.9737 19.1432 6.1370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.02 -0.08 -0.01 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 -0.01 0.01 0.00 -0.05 0.05 0.01 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.00 9 1 0.01 0.04 0.00 0.01 0.05 0.01 0.10 0.49 0.06 10 1 0.00 -0.01 -0.00 0.08 -0.07 -0.01 0.60 -0.55 -0.07 11 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.05 -0.03 0.01 0.01 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.06 0.01 -0.00 0.01 -0.00 19 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 -0.24 -0.15 0.06 -0.04 -0.02 0.01 21 1 0.00 -0.00 0.00 -0.02 0.65 -0.12 0.00 -0.10 0.02 22 1 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 23 1 0.00 0.00 -0.00 0.55 0.32 -0.13 -0.09 -0.05 0.02 24 1 0.00 -0.00 0.00 0.01 -0.17 0.03 -0.00 0.03 -0.01 25 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 -0.01 -0.00 -0.00 0.12 0.01 -0.00 0.19 0.02 27 1 0.01 0.09 0.01 0.00 0.01 0.00 0.00 0.03 0.00 28 1 0.18 0.95 0.11 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 29 1 0.12 -0.11 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 30 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 3209.6088 3216.3618 3219.3882 Red. masses -- 1.0928 1.0939 1.0945 Frc consts -- 6.6328 6.6674 6.6835 IR Inten -- 49.7485 11.7341 4.1556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.03 -0.00 8 6 -0.00 -0.01 -0.00 0.01 0.04 0.00 -0.01 -0.06 -0.01 9 1 0.03 0.12 0.01 -0.10 -0.46 -0.05 0.15 0.68 0.08 10 1 0.06 -0.05 -0.01 0.10 -0.09 -0.01 -0.38 0.34 0.04 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.02 0.00 0.00 -0.05 -0.01 0.00 -0.02 -0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 16 6 -0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 17 6 -0.05 0.03 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 18 6 0.00 0.02 -0.00 -0.00 0.04 -0.01 -0.00 0.02 -0.00 19 6 -0.03 -0.02 0.01 0.03 0.02 -0.01 0.03 0.02 -0.01 20 1 0.38 0.23 -0.10 -0.36 -0.22 0.09 -0.31 -0.19 0.08 21 1 0.00 -0.23 0.04 0.01 -0.40 0.08 0.01 -0.22 0.04 22 1 0.58 -0.33 -0.01 0.26 -0.14 -0.01 0.10 -0.06 -0.00 23 1 0.33 0.20 -0.08 0.09 0.06 -0.02 0.02 0.02 -0.01 24 1 0.01 -0.21 0.04 0.01 -0.15 0.02 0.00 -0.10 0.02 25 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.00 -0.24 -0.03 -0.01 0.53 0.06 -0.00 0.18 0.02 27 1 -0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 3225.2628 3231.0696 3236.1007 Red. masses -- 1.0926 1.0892 1.0918 Frc consts -- 6.6962 6.6996 6.7368 IR Inten -- 23.5034 27.3923 18.0122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 0.06 0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 9 1 0.01 0.02 0.00 0.01 0.06 0.01 -0.00 0.00 0.00 10 1 -0.03 0.03 0.00 -0.12 0.11 0.01 -0.02 0.02 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.01 -0.00 0.00 -0.06 -0.01 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.08 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 16 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.04 -0.03 0.01 -0.00 -0.00 0.00 20 1 0.04 0.02 -0.01 0.50 0.30 -0.12 0.01 0.01 -0.00 21 1 0.00 -0.06 0.01 -0.01 0.18 -0.03 -0.00 0.00 -0.00 22 1 0.11 -0.06 -0.00 -0.06 0.03 0.00 -0.00 0.00 0.00 23 1 0.25 0.15 -0.06 -0.06 -0.03 0.01 -0.00 -0.00 0.00 24 1 -0.04 0.91 -0.16 0.00 -0.11 0.02 0.00 -0.00 0.00 25 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.15 0.02 -0.01 0.74 0.08 -0.00 0.02 0.00 27 1 0.00 0.01 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.15 -0.02 29 1 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.73 -0.65 -0.08 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 31 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 238.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1153.484339 13855.332192 14956.903291 X 0.999982 -0.005883 -0.000805 Y 0.005881 0.999979 -0.002734 Z 0.000821 0.002729 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07509 0.00625 0.00579 Rotational constants (GHZ): 1.56460 0.13026 0.12066 Zero-point vibrational energy 678273.4 (Joules/Mol) 162.11124 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.79 43.56 69.98 87.05 150.56 (Kelvin) 169.78 216.26 275.39 284.84 297.04 366.68 373.90 457.79 547.35 595.88 602.33 616.53 642.53 660.66 750.43 767.73 812.20 907.88 936.54 964.14 995.43 1019.49 1057.49 1094.39 1153.03 1188.27 1203.10 1217.57 1244.88 1274.77 1307.30 1368.84 1379.71 1390.96 1420.14 1458.15 1461.93 1474.22 1495.04 1502.34 1520.87 1531.55 1604.62 1650.09 1699.70 1710.12 1731.23 1741.12 1750.16 1781.74 1794.63 1873.08 1916.58 1924.95 1945.13 1959.72 1971.69 2001.77 2118.35 2144.96 2153.59 2178.56 2193.86 2214.04 2245.85 2311.11 2335.70 2354.47 2379.87 2398.89 2472.08 4382.71 4479.23 4561.07 4565.45 4590.53 4593.52 4603.24 4607.59 4617.91 4627.63 4631.98 4640.43 4648.79 4656.03 Zero-point correction= 0.258341 (Hartree/Particle) Thermal correction to Energy= 0.273945 Thermal correction to Enthalpy= 0.274889 Thermal correction to Gibbs Free Energy= 0.213185 Sum of electronic and zero-point Energies= -768.314337 Sum of electronic and thermal Energies= -768.298733 Sum of electronic and thermal Enthalpies= -768.297788 Sum of electronic and thermal Free Energies= -768.359493 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 171.903 59.794 129.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.304 Rotational 0.889 2.981 33.835 Vibrational 170.126 53.833 53.729 Vibration 1 0.593 1.985 6.257 Vibration 2 0.594 1.984 5.811 Vibration 3 0.595 1.978 4.872 Vibration 4 0.597 1.973 4.441 Vibration 5 0.605 1.946 3.366 Vibration 6 0.608 1.934 3.133 Vibration 7 0.618 1.902 2.668 Vibration 8 0.634 1.852 2.214 Vibration 9 0.637 1.843 2.152 Vibration 10 0.641 1.831 2.075 Vibration 11 0.665 1.755 1.697 Vibration 12 0.668 1.746 1.663 Vibration 13 0.705 1.639 1.319 Vibration 14 0.750 1.512 1.037 Vibration 15 0.778 1.439 0.912 Vibration 16 0.781 1.430 0.897 Vibration 17 0.790 1.408 0.864 Vibration 18 0.806 1.368 0.806 Vibration 19 0.817 1.341 0.768 Vibration 20 0.877 1.202 0.606 Vibration 21 0.889 1.176 0.579 Vibration 22 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.874577D-98 -98.058202 -225.787354 Total V=0 0.589068D+21 20.770166 47.825074 Vib (Bot) 0.109427-112 -112.960874 -260.102025 Vib (Bot) 1 0.856507D+01 0.932731 2.147693 Vib (Bot) 2 0.683829D+01 0.834948 1.922538 Vib (Bot) 3 0.425065D+01 0.628455 1.447071 Vib (Bot) 4 0.341304D+01 0.533141 1.227603 Vib (Bot) 5 0.195936D+01 0.292115 0.672620 Vib (Bot) 6 0.173262D+01 0.238704 0.549636 Vib (Bot) 7 0.134893D+01 0.129990 0.299312 Vib (Bot) 8 0.104509D+01 0.019152 0.044099 Vib (Bot) 9 0.100795D+01 0.003438 0.007916 Vib (Bot) 10 0.963396D+00 -0.016195 -0.037290 Vib (Bot) 11 0.764033D+00 -0.116888 -0.269145 Vib (Bot) 12 0.747458D+00 -0.126413 -0.291077 Vib (Bot) 13 0.591440D+00 -0.228090 -0.525196 Vib (Bot) 14 0.475129D+00 -0.323189 -0.744169 Vib (Bot) 15 0.425857D+00 -0.370737 -0.853652 Vib (Bot) 16 0.419859D+00 -0.376897 -0.867837 Vib (Bot) 17 0.407086D+00 -0.390313 -0.898730 Vib (Bot) 18 0.385066D+00 -0.414464 -0.954339 Vib (Bot) 19 0.370666D+00 -0.431017 -0.992454 Vib (Bot) 20 0.309026D+00 -0.510005 -1.174329 Vib (Bot) 21 0.298713D+00 -0.524746 -1.208273 Vib (Bot) 22 0.274115D+00 -0.562068 -1.294208 Vib (V=0) 0.737044D+06 5.867494 13.510403 Vib (V=0) 1 0.907965D+01 0.958069 2.206036 Vib (V=0) 2 0.735655D+01 0.866674 1.995591 Vib (V=0) 3 0.477995D+01 0.679424 1.564431 Vib (V=0) 4 0.394947D+01 0.596539 1.373581 Vib (V=0) 5 0.252215D+01 0.401771 0.925113 Vib (V=0) 6 0.230332D+01 0.362355 0.834354 Vib (V=0) 7 0.193862D+01 0.287492 0.661974 Vib (V=0) 8 0.165854D+01 0.219725 0.505935 Vib (V=0) 9 0.162515D+01 0.210893 0.485599 Vib (V=0) 10 0.158542D+01 0.200144 0.460848 Vib (V=0) 11 0.141310D+01 0.150172 0.345784 Vib (V=0) 12 0.139927D+01 0.145903 0.335953 Vib (V=0) 13 0.127447D+01 0.105329 0.242529 Vib (V=0) 14 0.118974D+01 0.075454 0.173739 Vib (V=0) 15 0.115678D+01 0.063249 0.145636 Vib (V=0) 16 0.115290D+01 0.061792 0.142282 Vib (V=0) 17 0.114476D+01 0.058716 0.135198 Vib (V=0) 18 0.113109D+01 0.053498 0.123183 Vib (V=0) 19 0.112241D+01 0.050151 0.115477 Vib (V=0) 20 0.108779D+01 0.036545 0.084148 Vib (V=0) 21 0.108243D+01 0.034401 0.079212 Vib (V=0) 22 0.107021D+01 0.029469 0.067854 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.144408D+09 8.159591 18.788153 Rotational 0.553453D+07 6.743081 15.526517 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005416 -0.000003561 0.000015272 2 8 -0.000015458 0.000005887 -0.000017354 3 6 0.000039425 -0.000008322 0.000005120 4 6 -0.000039312 0.000001663 -0.000017507 5 6 0.000019933 0.000003527 0.000027313 6 6 0.000025212 -0.000001116 -0.000006589 7 6 -0.000000213 -0.000000874 0.000009530 8 6 -0.000018340 -0.000000967 -0.000003969 9 1 0.000004801 -0.000003559 0.000002887 10 1 -0.000001600 -0.000003191 -0.000002454 11 6 -0.000014940 0.000005114 -0.000008066 12 6 0.000002032 -0.000000411 0.000010401 13 6 0.000015274 -0.000006392 -0.000014505 14 6 -0.000015464 0.000008397 0.000005326 15 6 0.000003197 0.000002304 -0.000011621 16 6 0.000008807 -0.000001689 0.000006619 17 6 -0.000003988 0.000003576 0.000006246 18 6 0.000001439 0.000002908 0.000021056 19 6 0.000002346 -0.000009220 -0.000020679 20 1 0.000002567 0.000001659 0.000005411 21 1 -0.000000790 -0.000003303 -0.000003538 22 1 -0.000000156 -0.000001519 -0.000002311 23 1 0.000000257 0.000002307 -0.000004099 24 1 -0.000000134 0.000001647 0.000002393 25 8 -0.000013520 0.000004807 0.000006509 26 1 0.000003053 0.000000717 -0.000007123 27 1 0.000000619 -0.000001228 -0.000000934 28 1 -0.000003736 0.000001749 -0.000002771 29 1 0.000006548 0.000001434 0.000005332 30 1 -0.000000414 -0.000002888 -0.000003997 31 1 -0.000002754 -0.000001724 -0.000000529 32 1 0.000000724 0.000002266 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039425 RMS 0.000010112 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025287 RMS 0.000004925 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 --- 0.00300 0.00395 0.00447 0.00546 0.01382 Eigenvalues --- 0.01530 0.01629 0.01762 0.01772 0.01813 Eigenvalues --- 0.01938 0.01977 0.02114 0.02193 0.02237 Eigenvalues --- 0.02343 0.02391 0.02535 0.02610 0.02705 Eigenvalues --- 0.02713 0.02765 0.02802 0.02822 0.02982 Eigenvalues --- 0.03206 0.04853 0.08902 0.08976 0.10896 Eigenvalues --- 0.10973 0.11256 0.11459 0.11732 0.12002 Eigenvalues --- 0.12095 0.12530 0.12856 0.12991 0.13274 Eigenvalues --- 0.13396 0.16780 0.17989 0.18257 0.18744 Eigenvalues --- 0.18755 0.19012 0.19244 0.19360 0.19592 Eigenvalues --- 0.19893 0.20230 0.21468 0.21833 0.22659 Eigenvalues --- 0.27828 0.28137 0.30560 0.33185 0.33407 Eigenvalues --- 0.33520 0.33797 0.34403 0.34972 0.35478 Eigenvalues --- 0.36027 0.36062 0.36103 0.36313 0.36328 Eigenvalues --- 0.36464 0.36663 0.36721 0.37167 0.37380 Eigenvalues --- 0.38346 0.39458 0.40388 0.42068 0.42115 Eigenvalues --- 0.43699 0.45006 0.46187 0.46739 0.46988 Eigenvalues --- 0.50695 0.51040 0.54055 0.57546 0.76272 Angle between quadratic step and forces= 76.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045921 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69949 -0.00001 0.00000 -0.00004 -0.00004 2.69945 R2 2.06068 0.00000 0.00000 0.00001 0.00001 2.06068 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.07110 -0.00000 0.00000 -0.00000 -0.00000 2.07110 R5 2.56340 0.00002 0.00000 0.00006 0.00006 2.56346 R6 2.64914 -0.00001 0.00000 -0.00006 -0.00006 2.64908 R7 2.66284 0.00000 0.00000 0.00001 0.00001 2.66285 R8 2.63246 0.00003 0.00000 0.00007 0.00007 2.63253 R9 2.04741 -0.00000 0.00000 -0.00001 -0.00001 2.04739 R10 2.65837 -0.00001 0.00000 -0.00004 -0.00004 2.65833 R11 2.05435 -0.00000 0.00000 -0.00001 -0.00001 2.05435 R12 2.67297 0.00001 0.00000 0.00004 0.00004 2.67301 R13 2.74823 -0.00001 0.00000 -0.00004 -0.00004 2.74819 R14 2.61282 0.00001 0.00000 0.00001 0.00001 2.61283 R15 2.05175 -0.00000 0.00000 -0.00001 -0.00001 2.05175 R16 2.05143 -0.00000 0.00000 -0.00001 -0.00001 2.05142 R17 2.55781 0.00000 0.00000 0.00001 0.00001 2.55781 R18 2.05865 0.00000 0.00000 0.00000 0.00000 2.05866 R19 2.78716 -0.00000 0.00000 -0.00001 -0.00001 2.78715 R20 2.04835 -0.00001 0.00000 -0.00002 -0.00002 2.04833 R21 2.83871 0.00001 0.00000 0.00003 0.00003 2.83874 R22 2.33731 -0.00002 0.00000 -0.00002 -0.00002 2.33729 R23 2.65608 0.00000 0.00000 0.00002 0.00002 2.65610 R24 2.65479 -0.00001 0.00000 -0.00003 -0.00003 2.65476 R25 2.63008 0.00001 0.00000 0.00001 0.00001 2.63009 R26 2.05017 -0.00000 0.00000 -0.00001 -0.00001 2.05016 R27 2.64354 0.00001 0.00000 0.00002 0.00002 2.64356 R28 2.05319 -0.00000 0.00000 -0.00001 -0.00001 2.05319 R29 2.63889 -0.00000 0.00000 -0.00001 -0.00001 2.63888 R30 2.05327 -0.00000 0.00000 -0.00001 -0.00001 2.05327 R31 2.63725 0.00002 0.00000 0.00005 0.00005 2.63730 R32 2.05283 -0.00000 0.00000 -0.00001 -0.00001 2.05282 R33 2.04982 -0.00000 0.00000 -0.00001 -0.00001 2.04981 A1 1.84514 0.00001 0.00000 0.00005 0.00005 1.84518 A2 1.94098 0.00000 0.00000 0.00002 0.00002 1.94100 A3 1.94080 0.00000 0.00000 0.00002 0.00002 1.94081 A4 1.91158 -0.00000 0.00000 -0.00003 -0.00003 1.91155 A5 1.91173 -0.00000 0.00000 -0.00002 -0.00002 1.91171 A6 1.91240 -0.00000 0.00000 -0.00003 -0.00003 1.91236 A7 2.06943 0.00001 0.00000 0.00001 0.00001 2.06944 A8 2.17799 0.00001 0.00000 0.00002 0.00002 2.17801 A9 2.01831 -0.00001 0.00000 -0.00004 -0.00004 2.01827 A10 2.08688 0.00000 0.00000 0.00002 0.00002 2.08691 A11 2.08278 -0.00000 0.00000 -0.00002 -0.00002 2.08276 A12 2.11389 0.00001 0.00000 0.00008 0.00008 2.11397 A13 2.08651 -0.00001 0.00000 -0.00006 -0.00006 2.08645 A14 2.13067 0.00000 0.00000 0.00002 0.00002 2.13069 A15 2.07450 -0.00001 0.00000 -0.00005 -0.00005 2.07445 A16 2.07802 0.00000 0.00000 0.00003 0.00003 2.07805 A17 2.05046 -0.00000 0.00000 -0.00002 -0.00002 2.05044 A18 2.07526 0.00001 0.00000 0.00003 0.00003 2.07529 A19 2.15747 -0.00000 0.00000 -0.00001 -0.00001 2.15746 A20 2.11454 0.00000 0.00000 0.00001 0.00001 2.11455 A21 2.09540 0.00000 0.00000 0.00001 0.00001 2.09541 A22 2.07325 -0.00000 0.00000 -0.00002 -0.00002 2.07323 A23 2.10104 -0.00000 0.00000 -0.00001 -0.00001 2.10103 A24 2.06858 0.00000 0.00000 0.00004 0.00004 2.06862 A25 2.11356 -0.00000 0.00000 -0.00003 -0.00003 2.11353 A26 2.23816 -0.00000 0.00000 -0.00000 -0.00000 2.23816 A27 2.01801 -0.00000 0.00000 0.00000 0.00000 2.01801 A28 2.02701 0.00000 0.00000 0.00000 0.00000 2.02702 A29 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A30 2.11051 -0.00000 0.00000 -0.00004 -0.00004 2.11048 A31 2.07015 0.00000 0.00000 0.00004 0.00004 2.07019 A32 2.07674 0.00000 0.00000 0.00001 0.00001 2.07675 A33 2.12135 -0.00000 0.00000 -0.00002 -0.00002 2.12133 A34 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A35 2.05637 -0.00001 0.00000 -0.00005 -0.00005 2.05632 A36 2.15415 0.00001 0.00000 0.00007 0.00007 2.15422 A37 2.07251 -0.00000 0.00000 -0.00002 -0.00002 2.07249 A38 2.10818 0.00000 0.00000 0.00002 0.00002 2.10819 A39 2.06592 0.00000 0.00000 0.00001 0.00001 2.06593 A40 2.10908 -0.00000 0.00000 -0.00002 -0.00002 2.10906 A41 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A42 2.09339 -0.00000 0.00000 -0.00002 -0.00002 2.09337 A43 2.09591 0.00000 0.00000 0.00002 0.00002 2.09593 A44 2.09146 -0.00000 0.00000 -0.00001 -0.00001 2.09145 A45 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A46 2.09544 0.00000 0.00000 0.00001 0.00001 2.09545 A47 2.09748 -0.00000 0.00000 0.00000 0.00000 2.09749 A48 2.09671 0.00000 0.00000 0.00004 0.00004 2.09675 A49 2.08899 -0.00000 0.00000 -0.00004 -0.00004 2.08895 A50 2.10276 0.00000 0.00000 0.00001 0.00001 2.10277 A51 2.10644 0.00000 0.00000 0.00005 0.00005 2.10649 A52 2.07373 -0.00001 0.00000 -0.00006 -0.00006 2.07367 D1 3.14059 -0.00000 0.00000 -0.00052 -0.00052 3.14007 D2 -1.06925 -0.00000 0.00000 -0.00051 -0.00051 -1.06977 D3 1.06717 -0.00000 0.00000 -0.00053 -0.00053 1.06663 D4 0.00014 0.00000 0.00000 0.00052 0.00052 0.00065 D5 -3.14150 0.00000 0.00000 0.00050 0.00050 -3.14100 D6 3.14135 -0.00000 0.00000 -0.00002 -0.00002 3.14132 D7 -0.00047 -0.00000 0.00000 -0.00001 -0.00001 -0.00048 D8 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D9 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D10 -3.14140 0.00000 0.00000 0.00005 0.00005 -3.14136 D11 0.00026 0.00000 0.00000 0.00010 0.00010 0.00035 D12 0.00015 0.00000 0.00000 0.00002 0.00002 0.00018 D13 -3.14137 0.00000 0.00000 0.00008 0.00008 -3.14130 D14 -0.00017 -0.00000 0.00000 -0.00005 -0.00005 -0.00022 D15 3.14135 -0.00000 0.00000 -0.00002 -0.00002 3.14134 D16 -3.14154 -0.00000 0.00000 -0.00006 -0.00006 3.14159 D17 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00004 D18 0.00057 0.00000 0.00000 0.00007 0.00007 0.00064 D19 -3.14149 -0.00000 0.00000 0.00004 0.00004 -3.14146 D20 -3.14095 0.00000 0.00000 0.00003 0.00003 -3.14091 D21 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00018 D22 -0.00062 -0.00000 0.00000 -0.00004 -0.00004 -0.00066 D23 3.14141 -0.00000 0.00000 -0.00014 -0.00014 3.14127 D24 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14146 D25 0.00031 -0.00000 0.00000 -0.00011 -0.00011 0.00020 D26 3.13655 -0.00000 0.00000 -0.00066 -0.00066 3.13590 D27 -0.00445 -0.00000 0.00000 -0.00066 -0.00066 -0.00511 D28 -0.00554 -0.00000 0.00000 -0.00069 -0.00069 -0.00623 D29 3.13664 -0.00000 0.00000 -0.00069 -0.00069 3.13595 D30 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D31 -3.14139 -0.00000 0.00000 -0.00006 -0.00006 -3.14145 D32 3.14143 0.00000 0.00000 0.00009 0.00009 3.14153 D33 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00019 D34 3.12788 -0.00000 0.00000 -0.00001 -0.00001 3.12787 D35 0.00980 -0.00000 0.00000 -0.00015 -0.00015 0.00965 D36 -0.01430 0.00000 0.00000 -0.00001 -0.00001 -0.01431 D37 -3.13238 -0.00000 0.00000 -0.00015 -0.00015 -3.13253 D38 3.08574 -0.00000 0.00000 -0.00012 -0.00012 3.08563 D39 -0.07078 -0.00000 0.00000 -0.00007 -0.00007 -0.07085 D40 -0.07882 -0.00000 0.00000 0.00002 0.00002 -0.07881 D41 3.04784 0.00000 0.00000 0.00006 0.00006 3.04790 D42 2.88994 0.00000 0.00000 0.00043 0.00043 2.89038 D43 -0.27116 0.00000 0.00000 0.00047 0.00047 -0.27069 D44 -0.23704 0.00000 0.00000 0.00039 0.00039 -0.23665 D45 2.88504 0.00000 0.00000 0.00043 0.00043 2.88547 D46 3.13561 0.00000 0.00000 0.00002 0.00002 3.13564 D47 -0.00908 -0.00000 0.00000 -0.00001 -0.00001 -0.00909 D48 0.01259 0.00000 0.00000 -0.00002 -0.00002 0.01258 D49 -3.13210 -0.00000 0.00000 -0.00005 -0.00005 -3.13215 D50 -3.12515 -0.00000 0.00000 -0.00006 -0.00006 -3.12521 D51 -0.00795 -0.00000 0.00000 -0.00008 -0.00008 -0.00802 D52 -0.00324 -0.00000 0.00000 -0.00002 -0.00002 -0.00326 D53 3.11396 -0.00000 0.00000 -0.00004 -0.00004 3.11393 D54 -0.01110 0.00000 0.00000 0.00003 0.00003 -0.01107 D55 3.13180 0.00000 0.00000 0.00003 0.00003 3.13183 D56 3.13367 0.00000 0.00000 0.00007 0.00007 3.13374 D57 -0.00662 0.00000 0.00000 0.00007 0.00007 -0.00655 D58 0.00011 -0.00000 0.00000 -0.00002 -0.00002 0.00009 D59 -3.13893 -0.00000 0.00000 -0.00003 -0.00003 -3.13896 D60 3.14040 -0.00000 0.00000 -0.00002 -0.00002 3.14038 D61 0.00136 -0.00000 0.00000 -0.00003 -0.00003 0.00133 D62 0.00918 -0.00000 0.00000 -0.00002 -0.00002 0.00916 D63 -3.13108 -0.00000 0.00000 -0.00002 -0.00002 -3.13110 D64 -3.13498 0.00000 0.00000 -0.00000 -0.00000 -3.13498 D65 0.00796 0.00000 0.00000 -0.00001 -0.00001 0.00795 D66 -0.00757 0.00000 0.00000 0.00003 0.00003 -0.00754 D67 -3.12523 0.00000 0.00000 0.00005 0.00005 -3.12518 D68 3.13269 0.00000 0.00000 0.00004 0.00004 3.13273 D69 0.01503 0.00000 0.00000 0.00006 0.00006 0.01509 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-1.490308D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4285 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,31) 1.096 -DE/DX = 0.0 ! ! R4 R(1,32) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3565 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4018 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4091 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4067 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4145 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4543 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3827 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0857 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3535 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0894 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4749 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0839 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5022 -DE/DX = 0.0 ! ! R22 R(13,25) 1.2368 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4055 -DE/DX = 0.0 ! ! R24 R(14,19) 1.4048 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3918 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0849 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3989 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0865 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3964 -DE/DX = 0.0 ! ! R30 R(17,22) 1.0865 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3956 -DE/DX = 0.0 ! ! R32 R(18,21) 1.0863 -DE/DX = 0.0 ! ! R33 R(19,20) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7213 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.2112 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.2005 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5239 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5329 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.5704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5701 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7908 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.6382 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.571 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.3334 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.1216 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.545 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.0793 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.857 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.0636 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.4815 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.9053 -DE/DX = 0.0 ! ! A19 A(7,6,11) 123.6133 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.1546 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0581 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7873 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.3802 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5232 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.0966 -DE/DX = 0.0 ! ! A26 A(6,11,12) 128.237 -DE/DX = 0.0 ! ! A27 A(6,11,27) 115.6236 -DE/DX = 0.0 ! ! A28 A(12,11,27) 116.1394 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.4522 -DE/DX = 0.0 ! ! A30 A(11,12,26) 120.9214 -DE/DX = 0.0 ! ! A31 A(13,12,26) 118.6132 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.9888 -DE/DX = 0.0 ! ! A33 A(12,13,25) 121.5433 -DE/DX = 0.0 ! ! A34 A(14,13,25) 119.4624 -DE/DX = 0.0 ! ! A35 A(13,14,15) 117.8183 -DE/DX = 0.0 ! ! A36 A(13,14,19) 123.4277 -DE/DX = 0.0 ! ! A37 A(15,14,19) 118.7449 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.7906 -DE/DX = 0.0 ! ! A39 A(14,15,24) 118.369 -DE/DX = 0.0 ! ! A40 A(16,15,24) 120.8401 -DE/DX = 0.0 ! ! A41 A(15,16,17) 119.9707 -DE/DX = 0.0 ! ! A42 A(15,16,23) 119.941 -DE/DX = 0.0 ! ! A43 A(17,16,23) 120.0882 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.8311 -DE/DX = 0.0 ! ! A45 A(16,17,22) 120.1081 -DE/DX = 0.0 ! ! A46 A(18,17,22) 120.0606 -DE/DX = 0.0 ! ! A47 A(17,18,19) 120.1772 -DE/DX = 0.0 ! ! A48 A(17,18,21) 120.1347 -DE/DX = 0.0 ! ! A49 A(19,18,21) 119.688 -DE/DX = 0.0 ! ! A50 A(14,19,18) 120.4801 -DE/DX = 0.0 ! ! A51 A(14,19,20) 120.693 -DE/DX = 0.0 ! ! A52 A(18,19,20) 118.8125 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.9128 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2932 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.1137 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0375 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.966 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9847 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.0277 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0117 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 179.976 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9864 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0203 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0102 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9831 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0124 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 179.9853 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.9997 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.0026 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0366 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.9922 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -179.9611 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) 0.0101 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0379 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9814 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9925 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0117 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 179.6736 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) -0.2926 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -0.3571 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 179.6767 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0152 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.9916 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 179.9962 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -0.0107 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 179.2138 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) 0.5532 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) -0.8201 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) -179.4808 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 176.7934 -DE/DX = 0.0 ! ! D39 D(11,12,13,25) -4.0593 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) -4.5154 -DE/DX = 0.0 ! ! D41 D(26,12,13,25) 174.6319 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 165.6064 -DE/DX = 0.0 ! ! D43 D(12,13,14,19) -15.5093 -DE/DX = 0.0 ! ! D44 D(25,13,14,15) -13.559 -DE/DX = 0.0 ! ! D45 D(25,13,14,19) 165.3253 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 179.6587 -DE/DX = 0.0 ! ! D47 D(13,14,15,24) -0.5207 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 0.7207 -DE/DX = 0.0 ! ! D49 D(19,14,15,24) -179.4587 -DE/DX = 0.0 ! ! D50 D(13,14,19,18) -179.0612 -DE/DX = 0.0 ! ! D51 D(13,14,19,20) -0.4597 -DE/DX = 0.0 ! ! D52 D(15,14,19,18) -0.1866 -DE/DX = 0.0 ! ! D53 D(15,14,19,20) 178.4149 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.634 -DE/DX = 0.0 ! ! D55 D(14,15,16,23) 179.4407 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 179.5498 -DE/DX = 0.0 ! ! D57 D(24,15,16,23) -0.3755 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.0051 -DE/DX = 0.0 ! ! D59 D(15,16,17,22) -179.8491 -DE/DX = 0.0 ! ! D60 D(23,16,17,18) 179.9303 -DE/DX = 0.0 ! ! D61 D(23,16,17,22) 0.0762 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.5249 -DE/DX = 0.0 ! ! D63 D(16,17,18,21) -179.3986 -DE/DX = 0.0 ! ! D64 D(22,17,18,19) -179.6209 -DE/DX = 0.0 ! ! D65 D(22,17,18,21) 0.4556 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) -0.4319 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -179.0594 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) 179.4919 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) 0.8644 -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 0.190622D+01 0.484512D+01 0.161616D+02 x -0.181125D+01 -0.460373D+01 -0.153564D+02 y 0.173676D+00 0.441441D+00 0.147249D+01 z -0.568228D+00 -0.144429D+01 -0.481764D+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 0.266550D+03 0.394986D+02 0.439481D+02 aniso 0.350024D+03 0.518682D+02 0.577111D+02 xx 0.325457D+03 0.482277D+02 0.536605D+02 yx -0.221603D+02 -0.328382D+01 -0.365375D+01 yy 0.883400D+02 0.130906D+02 0.145653D+02 zx 0.121746D+03 0.180410D+02 0.200733D+02 zy 0.281894D+02 0.417723D+01 0.464780D+01 zz 0.385852D+03 0.571774D+02 0.636185D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.21355162 0.17024599 0.20786447 8 -2.32478945 -0.30922019 -0.57584663 6 -2.80976196 -0.54794084 -3.08160332 6 -0.99044974 -0.35932757 -4.99796572 6 -1.72831105 -0.64181243 -7.50906017 6 -4.25321569 -1.11347717 -8.19411071 6 -6.05225965 -1.29439485 -6.22548902 6 -5.35076096 -1.01878175 -3.72373312 1 -6.73286299 -1.15831071 -2.21419392 1 -8.02348334 -1.65626391 -6.66482830 6 -4.87844586 -1.38653659 -10.85630818 6 -7.16423287 -1.85075501 -11.90609428 6 -7.43637929 -2.03507483 -14.67380771 6 -9.97385630 -2.68785732 -15.76621440 6 -10.34486397 -2.28662663 -18.36547068 6 -12.64559644 -2.86336034 -19.50183614 6 -14.61383808 -3.87836785 -18.05820049 6 -14.26254501 -4.30957581 -15.47859196 6 -11.96227650 -3.71148008 -14.33572958 1 -11.72480204 -4.09068535 -12.33533671 1 -15.77845322 -5.11461731 -14.35251614 1 -16.41016753 -4.33454167 -18.94196065 1 -12.90967797 -2.52663511 -21.50993977 1 -8.79592598 -1.51143515 -19.46231924 8 -5.63506507 -1.63641123 -16.10885216 1 -8.83624712 -2.05387241 -10.74040192 1 -3.30167005 -1.19249953 -12.16557276 1 -0.30555779 -0.49235025 -8.98343882 1 0.97615872 0.00228751 -4.55801729 1 0.14981226 0.28985526 2.26407974 1 1.47603732 -1.37134700 -0.35704714 1 0.91191489 1.95880718 -0.56852799 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.190622D+01 0.484512D+01 0.161616D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.190622D+01 0.484512D+01 0.161616D+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 0.266550D+03 0.394986D+02 0.439481D+02 aniso 0.350024D+03 0.518682D+02 0.577111D+02 xx 0.304010D+03 0.450497D+02 0.501246D+02 yx 0.585237D+02 0.867232D+01 0.964926D+01 yy 0.955108D+02 0.141532D+02 0.157476D+02 zx 0.112322D+03 0.166444D+02 0.185194D+02 zy 0.233943D+02 0.346668D+01 0.385720D+01 zz 0.400128D+03 0.592928D+02 0.659721D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C16H14O2\BESSELMAN\30-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C16H14O2 trans aldol condensation product\\0,1\C,-0.0761161779,- 0.0719557642,-0.1483739576\O,-0.0741312777,0.0527771765,1.2746791492\C ,1.1160783862,0.0403681201,1.9253058291\C,2.3661351111,-0.0869919724,1 .3037316676\C,3.5198258516,-0.0855722595,2.0844661706\C,3.474092585,0. 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THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 1 hours 33 minutes 40.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 50.7 seconds. File lengths (MBytes): RWF= 445 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 06:00:15 2020.